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. |
Molecular modeling software has previously been extremely complex, making it prohibative to all but experts in the field, yet even experts can struggle to perform calculations. This service is designed to be used by experts and non-experts alike. Experts can carry out and keep track of large numbers of complex calculations with diverse levels of theories present in their workflows. Additionally, due to a streamlined and easy-to-use input, non-experts can carry out a wide variety of molecular modeling calculations previously not accessible to them.
Link back to EMSL Arrows API
##################### start nwoutput #######################
nwout file for Id=78627
bylaska@archive.emsl.pnl.gov:chemdb2/54/80/nwchemarrows.out-847896-2023-11-20-2:37:2
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 179965 ########################
#
# NWChemJobId: 6558ffb4be5748e76f033cca
#
# NWChem Input Generation (tnt_submit5) - The current time is Sat Nov 18 10:17:06 2023
# - adding tag osmiles:CC(=O)Oc1ccccc1C(=O)O:osmiles to input deck.
#
# - pubchem_synonyms = ['aspirin', 'ACETYLSALICYLIC ACID', '50-78-2', '2-Acetoxybenzoic acid', '2-(Acetyloxy)benzoic acid', 'Acetylsalicylate', 'O-Acetylsalicylic acid', 'o-Acetoxybenzoic acid', 'Acenterine', 'Acetophen', 'Acetosal', 'Acylpyrin', 'Easpri
#
# - queue_number = 179965
# - mformula = C9H8O4
# - name = CC(=O)OC1=CC=CC=C1C(=O)O
# - smiles = CC(=O)Oc1ccccc1C(=O)O
# - csmiles = CC(=O)Oc1ccccc1C(=O)O
# - InChI = InChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12)
# - InChIKey = BSYNRYMUTXBXSQ-UHFFFAOYSA-N
# - pubchem_cid = 2244
# - pubchem_smiles = CC(=O)OC1=CC=CC=C1C(=O)O
# - pubchem_iupac = 2-acetyloxybenzoic acid
# - pubchem_synonym0 = aspirin
# - theory = dft
# - pspw4 = False
# - paw = False
# - xc = pbe0
# - basis = default
# - basisHZ = default
# - theory_property = dft
# - property_pspw4 = False
# - property_paw = False
# - xc_property = pbe0
# - 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
#
#
#
# |
# |
# |
# |
# H __ H
# _/ \_
# __ _/ __ \_ __
# \_ _/ \__ \_ _/
# \_ _/ \_ \_ _/
# \__/ \_ \_/
# | |
# | | |
# | | |
# | | |
# | | |
# | | |
# | | __ |
# O _ __/ _|
# __ __/ \__ _/ __/ \_
# _/ \_ _/ \_ _/ _/ \_
# _/ \_ __/ \__ __/ \__
# H / \__/ \__/ H
# | | | H H
# | | |
# | | |
# | | | \ /
# | | | \ /
# | | | \_ /
# \ /
# O O _
# _/ \_
# __ _/ \_
# \__ _/ \__
# \_ _/
# \__/ H
# | |
# | |
# | |
# | |
# | |
#
#
# O
#
#
#
#
#
title "swnc: ovcb theory=dft xc=pbe0 formula=C9H8O4 charge=0 mult=1"
#machinejob:Shirky
#vtag= osmiles:CC(=O)Oc1ccccc1C(=O)O:osmiles
echo
start dft-pbe0-179965
memory 1900 mb
charge 0
geometry units angstroms print xyz noautosym
C -3.467295 0.738222 -0.156996
C -2.024787 1.055745 -0.421273
O -1.592862 1.810569 -1.237480
O -1.213742 0.320153 0.439731
C 0.182850 0.436628 0.343060
C 0.778159 1.669684 0.560879
C 2.160582 1.777429 0.521840
C 2.941601 0.654098 0.266694
C 2.334245 -0.572040 0.056720
C 0.942601 -0.711280 0.094488
C 0.404759 -2.101417 -0.131262
O 1.104004 -2.999587 -0.518090
O -0.898351 -2.323736 0.138551
H -3.693343 0.847231 0.902608
H -3.672137 -0.296606 -0.434485
H -4.092113 1.399781 -0.747434
H 0.160676 2.534169 0.749107
H 2.624462 2.739311 0.689775
H 4.018691 0.735359 0.235326
H 2.916643 -1.459186 -0.142147
H -1.317491 -1.499926 0.429546
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 pbe0
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 2.096000 2.096000 1.576000 1.576000 1.635000 1.635000 1.635000 1.635000 1.635000 1.635000 2.096000 1.576000 1.576000 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-pbe0-179965.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin total
orbitals view
1
47
gaussian
output homo-restricted.cube
end
task dplot
dplot
TITLE LUMO_Orbital
vectors dft-pbe0-179965.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin total
orbitals view
1
48
gaussian
output lumo-restricted.cube
end
task dplot
######################### END NWCHEM INPUT DECK - NWJOB 179965 ########################
================================================================================
Northwest Computational Chemistry Package (NWChem) 6.8
------------------------------------------------------
Environmental Molecular Sciences Laboratory
Pacific Northwest National Laboratory
Richland, WA 99352
Copyright (c) 1994-2015
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 = arrow6
program = /home/bylaska/bin/nwchem
date = Sun Nov 19 11:22:05 2023
compiled = Sat_Jan_20_22:21:11_2018
source = /home/bylaska/nwchem-releases/nwchem
nwchem branch = Development
nwchem revision = 29635
ga revision = N/A
input = /home/bylaska/Projects/Work/RUNARROWS/nwchemarrows.nw
prefix = dft-pbe0-179965.
data base = /home/bylaska/Projects/Work/RUNARROWS/dft-pbe0-179965.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=pbe0 formula=C9H8O4 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 C 6.0000 -3.48489149 0.76862903 -0.14709060
2 C 6.0000 -2.04238349 1.08615203 -0.41136760
3 O 8.0000 -1.61045849 1.84097603 -1.22757460
4 O 8.0000 -1.23133849 0.35056003 0.44963640
5 C 6.0000 0.16525351 0.46703503 0.35296540
6 C 6.0000 0.76056251 1.70009103 0.57078440
7 C 6.0000 2.14298551 1.80783603 0.53174540
8 C 6.0000 2.92400451 0.68450503 0.27659940
9 C 6.0000 2.31664851 -0.54163297 0.06662540
10 C 6.0000 0.92500451 -0.68087297 0.10439340
11 C 6.0000 0.38716251 -2.07100997 -0.12135660
12 O 8.0000 1.08640751 -2.96917997 -0.50818460
13 O 8.0000 -0.91594749 -2.29332897 0.14845640
14 H 1.0000 -3.71093949 0.87763803 0.91251340
15 H 1.0000 -3.68973349 -0.26619897 -0.42457960
16 H 1.0000 -4.10970949 1.43018803 -0.73752860
17 H 1.0000 0.14307951 2.56457603 0.75901240
18 H 1.0000 2.60686551 2.76971803 0.69968040
19 H 1.0000 4.00109451 0.76576603 0.24523140
20 H 1.0000 2.89904651 -1.42877897 -0.13224160
21 H 1.0000 -1.33508749 -1.46951897 0.43945140
Atomic Mass
-----------
C 12.000000
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 776.3319199504
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 1.50050
2 Stretch 1 14 1.08892
3 Stretch 1 15 1.09079
4 Stretch 1 16 1.08475
5 Stretch 2 3 1.19269
6 Stretch 2 4 1.39292
7 Stretch 4 5 1.40477
8 Stretch 5 6 1.38646
9 Stretch 5 10 1.39882
10 Stretch 6 7 1.38716
11 Stretch 6 17 1.07891
12 Stretch 7 8 1.39175
13 Stretch 7 18 1.08102
14 Stretch 8 9 1.38434
15 Stretch 8 19 1.08061
16 Stretch 9 10 1.39910
17 Stretch 9 20 1.07971
18 Stretch 10 11 1.50755
19 Stretch 11 12 1.20220
20 Stretch 11 13 1.34919
21 Stretch 13 21 0.96903
22 Bend 1 2 3 127.05645
23 Bend 1 2 4 109.82455
24 Bend 2 1 14 110.47312
25 Bend 2 1 15 109.66280
26 Bend 2 1 16 109.19712
27 Bend 2 4 5 119.50832
28 Bend 3 2 4 123.11809
29 Bend 4 5 6 119.32763
30 Bend 4 5 10 118.95756
31 Bend 5 6 7 119.50923
32 Bend 5 6 17 119.62179
33 Bend 5 10 9 117.60469
34 Bend 5 10 11 126.12495
35 Bend 6 5 10 121.63712
36 Bend 6 7 8 120.11432
37 Bend 6 7 18 119.49760
38 Bend 7 6 17 120.86641
39 Bend 7 8 9 119.76859
40 Bend 7 8 19 120.26352
41 Bend 8 7 18 120.38805
42 Bend 8 9 10 121.36240
43 Bend 8 9 20 121.26795
44 Bend 9 8 19 119.96758
45 Bend 9 10 11 116.26927
46 Bend 10 9 20 117.36963
47 Bend 10 11 12 121.97784
48 Bend 10 11 13 117.81241
49 Bend 11 13 21 109.73864
50 Bend 12 11 13 120.19939
51 Bend 14 1 15 107.66985
52 Bend 14 1 16 110.42809
53 Bend 15 1 16 109.38698
54 Torsion 1 2 4 5 178.37515
55 Torsion 2 4 5 6 61.34897
56 Torsion 2 4 5 10 -121.80299
57 Torsion 3 2 1 14 -128.65247
58 Torsion 3 2 1 15 112.82763
59 Torsion 3 2 1 16 -7.01827
60 Torsion 3 2 4 5 -1.30100
61 Torsion 4 2 1 14 51.68741
62 Torsion 4 2 1 15 -66.83249
63 Torsion 4 2 1 16 173.32161
64 Torsion 4 5 6 7 177.30568
65 Torsion 4 5 6 17 -3.27237
66 Torsion 4 5 10 9 -177.50711
67 Torsion 4 5 10 11 2.09823
68 Torsion 5 6 7 8 -0.04919
69 Torsion 5 6 7 18 179.88043
70 Torsion 5 10 9 8 0.44794
71 Torsion 5 10 9 20 -179.59040
72 Torsion 5 10 11 12 169.62474
73 Torsion 5 10 11 13 -11.54462
74 Torsion 6 5 10 9 -0.73485
75 Torsion 6 5 10 11 178.87049
76 Torsion 6 7 8 9 -0.22911
77 Torsion 6 7 8 19 179.97457
78 Torsion 7 6 5 10 0.54507
79 Torsion 7 8 9 10 0.02216
80 Torsion 7 8 9 20 -179.93800
81 Torsion 8 7 6 17 -179.46377
82 Torsion 8 9 10 11 -179.19656
83 Torsion 9 8 7 18 179.84191
84 Torsion 9 10 11 12 -10.76528
85 Torsion 9 10 11 13 168.06536
86 Torsion 10 5 6 17 179.96703
87 Torsion 10 9 8 19 179.81910
88 Torsion 10 11 13 21 1.66923
89 Torsion 11 10 9 20 0.76509
90 Torsion 12 11 13 21 -179.47845
91 Torsion 17 6 7 18 0.46584
92 Torsion 18 7 8 19 0.04558
93 Torsion 19 8 9 20 -0.14106
XYZ format geometry
-------------------
21
geometry
C -3.48489149 0.76862903 -0.14709060
C -2.04238349 1.08615203 -0.41136760
O -1.61045849 1.84097603 -1.22757460
O -1.23133849 0.35056003 0.44963640
C 0.16525351 0.46703503 0.35296540
C 0.76056251 1.70009103 0.57078440
C 2.14298551 1.80783603 0.53174540
C 2.92400451 0.68450503 0.27659940
C 2.31664851 -0.54163297 0.06662540
C 0.92500451 -0.68087297 0.10439340
C 0.38716251 -2.07100997 -0.12135660
O 1.08640751 -2.96917997 -0.50818460
O -0.91594749 -2.29332897 0.14845640
H -3.71093949 0.87763803 0.91251340
H -3.68973349 -0.26619897 -0.42457960
H -4.10970949 1.43018803 -0.73752860
H 0.14307951 2.56457603 0.75901240
H 2.60686551 2.76971803 0.69968040
H 4.00109451 0.76576603 0.24523140
H 2.89904651 -1.42877897 -0.13224160
H -1.33508749 -1.46951897 0.43945140
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 C | 1 C | 2.83553 | 1.50050
3 O | 2 C | 2.25386 | 1.19269
4 O | 2 C | 2.63223 | 1.39292
5 C | 4 O | 2.65463 | 1.40477
6 C | 5 C | 2.62003 | 1.38646
7 C | 6 C | 2.62136 | 1.38716
8 C | 7 C | 2.63002 | 1.39175
9 C | 8 C | 2.61601 | 1.38434
10 C | 5 C | 2.64339 | 1.39882
10 C | 9 C | 2.64392 | 1.39910
11 C | 10 C | 2.84886 | 1.50755
12 O | 11 C | 2.27183 | 1.20220
13 O | 11 C | 2.54960 | 1.34919
14 H | 1 C | 2.05776 | 1.08892
15 H | 1 C | 2.06130 | 1.09079
16 H | 1 C | 2.04987 | 1.08475
17 H | 6 C | 2.03885 | 1.07891
18 H | 7 C | 2.04283 | 1.08102
19 H | 8 C | 2.04205 | 1.08061
20 H | 9 C | 2.04035 | 1.07971
21 H | 13 O | 1.83120 | 0.96903
------------------------------------------------------------------------------
number of included internuclear distances: 21
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 C | 1 C | 14 H | 110.47
2 C | 1 C | 15 H | 109.66
2 C | 1 C | 16 H | 109.20
14 H | 1 C | 15 H | 107.67
14 H | 1 C | 16 H | 110.43
15 H | 1 C | 16 H | 109.39
1 C | 2 C | 3 O | 127.06
1 C | 2 C | 4 O | 109.82
3 O | 2 C | 4 O | 123.12
2 C | 4 O | 5 C | 119.51
4 O | 5 C | 6 C | 119.33
4 O | 5 C | 10 C | 118.96
6 C | 5 C | 10 C | 121.64
5 C | 6 C | 7 C | 119.51
5 C | 6 C | 17 H | 119.62
7 C | 6 C | 17 H | 120.87
6 C | 7 C | 8 C | 120.11
6 C | 7 C | 18 H | 119.50
8 C | 7 C | 18 H | 120.39
7 C | 8 C | 9 C | 119.77
7 C | 8 C | 19 H | 120.26
9 C | 8 C | 19 H | 119.97
8 C | 9 C | 10 C | 121.36
8 C | 9 C | 20 H | 121.27
10 C | 9 C | 20 H | 117.37
5 C | 10 C | 9 C | 117.60
5 C | 10 C | 11 C | 126.12
9 C | 10 C | 11 C | 116.27
10 C | 11 C | 12 O | 121.98
10 C | 11 C | 13 O | 117.81
12 O | 11 C | 13 O | 120.20
11 C | 13 O | 21 H | 109.74
------------------------------------------------------------------------------
number of included internuclear angles: 32
==============================================================================
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=pbe0 formula=C9H8O4 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 84 85
86 87 88 89 90
91 92 93
Variables with the same non-blank name are constrained to be equal
Using diagonal initial Hessian
Scaling for Hessian diagonals: bonds = 1.00 angles = 0.25 torsions = 0.10
--------
Step 0
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -3.48489149 0.76862903 -0.14709060
2 C 6.0000 -2.04238349 1.08615203 -0.41136760
3 O 8.0000 -1.61045849 1.84097603 -1.22757460
4 O 8.0000 -1.23133849 0.35056003 0.44963640
5 C 6.0000 0.16525351 0.46703503 0.35296540
6 C 6.0000 0.76056251 1.70009103 0.57078440
7 C 6.0000 2.14298551 1.80783603 0.53174540
8 C 6.0000 2.92400451 0.68450503 0.27659940
9 C 6.0000 2.31664851 -0.54163297 0.06662540
10 C 6.0000 0.92500451 -0.68087297 0.10439340
11 C 6.0000 0.38716251 -2.07100997 -0.12135660
12 O 8.0000 1.08640751 -2.96917997 -0.50818460
13 O 8.0000 -0.91594749 -2.29332897 0.14845640
14 H 1.0000 -3.71093949 0.87763803 0.91251340
15 H 1.0000 -3.68973349 -0.26619897 -0.42457960
16 H 1.0000 -4.10970949 1.43018803 -0.73752860
17 H 1.0000 0.14307951 2.56457603 0.75901240
18 H 1.0000 2.60686551 2.76971803 0.69968040
19 H 1.0000 4.00109451 0.76576603 0.24523140
20 H 1.0000 2.89904651 -1.42877897 -0.13224160
21 H 1.0000 -1.33508749 -1.46951897 0.43945140
Atomic Mass
-----------
C 12.000000
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 776.3319199504
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 -0.0000000000 0.0000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C9H8O4 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 : 21
No. of electrons : 94
Alpha electrons : 47
Beta electrons : 47
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: 457
number of shells: 191
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-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.
--- ---------- --------- --------- ---------
C 0.70 49 20.0 434
O 0.60 49 19.0 434
H 0.35 45 21.0 434
Grid pruning is: on
Number of quadrature shells: 997
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 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.79122E-07
Largest S eigenvalue : 8.11439E-06
!! The overlap matrix has 5 vectors deemed linearly dependent with
eigenvalues:
4.79D-07 1.39D-06 3.59D-06 5.85D-06 8.11D-06
Superposition of Atomic Density Guess
-------------------------------------
Sum of atomic energies: -642.13174905
Non-variational initial energy
------------------------------
Total energy = -650.055645
1-e energy = -2415.262176
2-e energy = 988.874612
HOMO = -0.290282
LUMO = -0.055355
Time after variat. SCF: 55.5
Time prior to 1st pass: 55.5
Grid integrated density: 93.995488638553
Requested integration accuracy: 0.10E-05
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.08 62083302
Stack Space remaining (MW): 62.26 62256188
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -647.2923908163 -1.42D+03 9.44D+00 4.08D+00 114.7
d= 0,ls=0.0,diis 2 -643.4386327831 3.85D+00 9.93D-01 2.74D+01 187.0
d= 0,ls=0.5,diis 3 -645.4947193690 -2.06D+00 2.58D-01 9.76D+00 259.7
d= 0,ls=0.5,diis 4 -645.6545933873 -1.60D-01 7.00D-01 8.41D+00 333.2
d= 0,ls=0.5,diis 5 -645.9035130804 -2.49D-01 5.91D-01 6.78D+00 404.3
d= 0,ls=0.5,diis 6 -646.0951335108 -1.92D-01 4.53D-01 5.54D+00 474.1
d= 0,ls=0.5,diis 7 -646.2065605154 -1.11D-01 2.70D-01 5.05D+00 544.1
d= 0,ls=0.5,diis 8 -646.2674952815 -6.09D-02 4.16D-01 4.96D+00 614.5
d= 0,ls=0.5,diis 9 -646.3701257433 -1.03D-01 3.90D+00 4.93D+00 684.9
d= 0,ls=0.5,diis 10 -647.3210406659 -9.51D-01 3.75D+00 3.02D+00 752.2
d= 0,ls=0.5,diis 11 -647.9879321712 -6.67D-01 1.02D+00 5.62D-01 816.6
d= 0,ls=0.5,diis 12 -648.1327806165 -1.45D-01 2.58D-01 9.19D-02 876.3
Resetting Diis
d= 0,ls=0.5,diis 13 -648.1651419227 -3.24D-02 6.63D-02 2.55D-02 935.1
d= 0,ls=0.5,diis 14 -648.1744319000 -9.29D-03 1.67D-02 7.30D-03 992.5
d= 0,ls=0.5,diis 15 -648.1770218901 -2.59D-03 5.09D-03 2.55D-03 1051.7
d= 0,ls=0.5,diis 16 -648.1778444106 -8.23D-04 1.86D-03 9.83D-04 1110.3
d= 0,ls=0.5,diis 17 -648.1781403717 -2.96D-04 7.55D-04 2.56D-04 1170.2
d= 0,ls=0.5,diis 18 -648.1782363532 -9.60D-05 3.53D-04 6.96D-05 1230.5
d= 0,ls=0.5,diis 19 -648.1782674265 -3.11D-05 1.77D-04 2.35D-05 1289.0
d= 0,ls=0.5,diis 20 -648.1782783552 -1.09D-05 9.23D-05 7.94D-06 1347.7
d= 0,ls=0.5,diis 21 -648.1782823659 -4.01D-06 4.92D-05 3.00D-06 1406.2
d= 0,ls=0.5,diis 22 -648.1782839043 -1.54D-06 2.66D-05 1.20D-06 1465.0
d= 0,ls=0.5,diis 23 -648.1782845167 -6.12D-07 1.46D-05 4.95D-07 1523.2
d= 0,ls=0.5,diis 24 -648.1782847699 -2.53D-07 8.05D-06 1.92D-07 1582.2
Total DFT energy = -648.178284872916
One electron energy = -2423.595907970640
Coulomb energy = 1084.581679088120
Exchange-Corr. energy = -85.495975940782
Nuclear repulsion energy = 776.331919950386
Numeric. integr. density = 93.999988837074
Total iterative time = 1579.5s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.929995D+01
MO Center= -1.2D+00, 3.5D-01, 4.5D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.552839 4 O s 89 0.464204 4 O s
97 0.040054 4 O s
Vector 2 Occ=2.000000D+00 E=-1.925357D+01
MO Center= -9.2D-01, -2.3D+00, 1.5D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
349 0.552778 13 O s 350 0.464467 13 O s
358 0.031355 13 O s
Vector 3 Occ=2.000000D+00 E=-1.923347D+01
MO Center= -1.6D+00, 1.8D+00, -1.2D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.552751 3 O s 60 0.464525 3 O s
68 0.034238 3 O s
Vector 4 Occ=2.000000D+00 E=-1.919520D+01
MO Center= 1.1D+00, -3.0D+00, -5.1D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
320 0.552752 12 O s 321 0.464539 12 O s
329 0.034331 12 O s
Vector 5 Occ=2.000000D+00 E=-1.039365D+01
MO Center= -2.0D+00, 1.1D+00, -4.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565187 2 C s 31 0.455180 2 C s
39 0.077243 2 C s
Vector 6 Occ=2.000000D+00 E=-1.036586D+01
MO Center= 3.9D-01, -2.1D+00, -1.2D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
291 0.565222 11 C s 292 0.455068 11 C s
300 0.054392 11 C s 296 0.025784 11 C s
Vector 7 Occ=2.000000D+00 E=-1.032682D+01
MO Center= 1.7D-01, 4.7D-01, 3.5D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.565232 5 C s 118 0.454692 5 C s
126 0.047605 5 C s 122 0.029474 5 C s
Vector 8 Occ=2.000000D+00 E=-1.027056D+01
MO Center= 9.3D-01, -6.8D-01, 1.0D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 0.565056 10 C s 263 0.454626 10 C s
271 0.036867 10 C s 267 0.031814 10 C s
Vector 9 Occ=2.000000D+00 E=-1.026063D+01
MO Center= -3.5D+00, 7.7D-01, -1.5D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565092 1 C s 2 0.455024 1 C s
10 0.055557 1 C s 14 0.031345 1 C s
6 0.027803 1 C s 43 -0.027318 2 C s
Vector 10 Occ=2.000000D+00 E=-1.025871D+01
MO Center= 2.1D+00, 1.8D+00, 5.3D-01, r^2= 8.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.556476 7 C s 176 0.447958 7 C s
146 0.095921 6 C s 147 0.077248 6 C s
184 0.041074 7 C s 180 0.030931 7 C s
Vector 11 Occ=2.000000D+00 E=-1.025678D+01
MO Center= 8.0D-01, 1.7D+00, 5.7D-01, r^2= 8.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.556880 6 C s 147 0.448160 6 C s
175 -0.095902 7 C s 176 -0.077154 7 C s
155 0.033931 6 C s 151 0.033606 6 C s
Vector 12 Occ=2.000000D+00 E=-1.025392D+01
MO Center= 2.3D+00, -5.3D-01, 6.9D-02, r^2= 4.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 0.562454 9 C s 234 0.452674 9 C s
204 0.053479 8 C s 205 0.043112 8 C s
238 0.032960 9 C s 242 0.031994 9 C s
Vector 13 Occ=2.000000D+00 E=-1.025044D+01
MO Center= 2.9D+00, 6.8D-01, 2.8D-01, r^2= 4.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 0.562142 8 C s 205 0.452478 8 C s
233 -0.053692 9 C s 234 -0.043144 9 C s
213 0.039784 8 C s 209 0.032388 8 C s
Vector 14 Occ=2.000000D+00 E=-1.175823D+00
MO Center= -1.3D+00, 7.5D-01, -8.6D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.408783 4 O s 97 0.252502 4 O s
64 0.244905 3 O s 35 0.200615 2 C s
68 0.156504 3 O s 89 -0.136886 4 O s
122 0.090258 5 C s 88 -0.088660 4 O s
31 -0.087421 2 C s 39 0.085971 2 C s
Vector 15 Occ=2.000000D+00 E=-1.137392D+00
MO Center= -2.4D-01, -2.2D+00, -6.5D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
354 0.402019 13 O s 325 0.251191 12 O s
358 0.240122 13 O s 296 0.222191 11 C s
329 0.134987 12 O s 350 -0.134769 13 O s
292 -0.095573 11 C s 349 -0.087383 13 O s
321 -0.085293 12 O s 64 -0.083096 3 O s
Vector 16 Occ=2.000000D+00 E=-1.095060D+00
MO Center= -1.5D+00, 1.1D+00, -5.4D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.408472 3 O s 93 -0.311636 4 O s
68 0.242549 3 O s 97 -0.207018 4 O s
60 -0.139301 3 O s 35 0.119647 2 C s
89 0.104029 4 O s 38 -0.094482 2 C pz
59 -0.090461 3 O s 122 -0.088359 5 C s
Vector 17 Occ=2.000000D+00 E=-1.054189D+00
MO Center= 2.9D-01, -2.5D+00, -2.0D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 0.404182 12 O s 354 -0.324698 13 O s
329 0.278319 12 O s 358 -0.199511 13 O s
321 -0.138674 12 O s 297 0.111350 11 C px
350 0.108577 13 O s 296 0.094833 11 C s
320 -0.089960 12 O s 293 0.088214 11 C px
Vector 18 Occ=2.000000D+00 E=-9.160160D-01
MO Center= 1.3D+00, 5.0D-01, 2.9D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.214709 10 C s 122 0.211543 5 C s
238 0.201569 9 C s 180 0.198946 7 C s
151 0.197805 6 C s 209 0.184953 8 C s
93 -0.081234 4 O s 263 -0.080089 10 C s
271 0.078329 10 C s 118 -0.076634 5 C s
Vector 19 Occ=2.000000D+00 E=-8.292676D-01
MO Center= -9.5D-01, 7.0D-01, 7.6D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.272121 1 C s 35 0.199190 2 C s
209 0.182785 8 C s 122 -0.169760 5 C s
180 0.150967 7 C s 94 -0.121552 4 O px
68 -0.105209 3 O s 64 -0.103657 3 O s
238 0.100369 9 C s 2 -0.098895 1 C s
Vector 20 Occ=2.000000D+00 E=-8.120447D-01
MO Center= 1.1D+00, 3.6D-01, 2.6D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.276970 10 C s 151 -0.246856 6 C s
180 -0.222205 7 C s 238 0.203826 9 C s
263 -0.101240 10 C s 6 0.089332 1 C s
147 0.089210 6 C s 124 -0.087983 5 C py
296 0.084866 11 C s 176 0.084013 7 C s
Vector 21 Occ=2.000000D+00 E=-7.854053D-01
MO Center= -3.0D-01, 6.7D-01, 1.1D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.270191 1 C s 209 -0.232728 8 C s
122 0.190552 5 C s 151 0.171885 6 C s
238 -0.155137 9 C s 93 -0.111830 4 O s
2 -0.099881 1 C s 36 -0.089813 2 C px
205 0.085369 8 C s 10 0.080417 1 C s
Vector 22 Occ=2.000000D+00 E=-6.948518D-01
MO Center= -2.9D-01, 3.2D-01, 1.7D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.183220 4 O px 209 0.181251 8 C s
6 0.152385 1 C s 35 -0.143981 2 C s
98 0.142709 4 O px 296 -0.137546 11 C s
122 0.128320 5 C s 267 -0.125248 10 C s
90 0.122239 4 O px 151 -0.111535 6 C s
Vector 23 Occ=2.000000D+00 E=-6.799884D-01
MO Center= 1.1D+00, 2.7D-01, 2.7D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.231685 7 C s 238 -0.221430 9 C s
296 0.178734 11 C s 151 -0.163969 6 C s
124 -0.118702 5 C py 211 0.111714 8 C py
267 0.103358 10 C s 354 -0.100692 13 O s
268 -0.100145 10 C px 184 0.086542 7 C s
Vector 24 Occ=2.000000D+00 E=-6.423534D-01
MO Center= -2.9D-01, -1.5D+00, 1.6D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
355 0.244920 13 O px 296 0.211364 11 C s
351 0.163888 13 O px 359 0.158315 13 O px
449 -0.154443 21 H s 325 -0.132632 12 O s
297 -0.129205 11 C px 448 -0.125450 21 H s
329 -0.111756 12 O s 356 -0.111323 13 O py
Vector 25 Occ=2.000000D+00 E=-6.238581D-01
MO Center= 5.6D-01, 2.8D-01, 2.0D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.175249 5 C s 35 0.149513 2 C s
238 -0.148118 9 C s 269 0.144111 10 C py
123 0.128003 5 C px 151 -0.118479 6 C s
439 -0.103347 20 H s 242 -0.100538 9 C s
94 -0.097890 4 O px 97 -0.098354 4 O s
Vector 26 Occ=2.000000D+00 E=-5.726651D-01
MO Center= 9.3D-01, -7.9D-02, 1.6D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.150026 8 C s 429 0.124695 19 H s
298 0.122150 11 C py 238 -0.120235 9 C s
152 -0.114464 6 C px 93 -0.111349 4 O s
180 -0.108207 7 C s 356 0.107663 13 O py
269 -0.106640 10 C py 296 0.106229 11 C s
Vector 27 Occ=2.000000D+00 E=-5.441749D-01
MO Center= -1.9D+00, 1.1D+00, -4.6D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.247580 2 C s 68 -0.200564 3 O s
64 -0.185433 3 O s 65 -0.163289 3 O px
36 -0.140309 2 C px 7 0.137270 1 C px
14 -0.137014 1 C s 69 -0.123333 3 O px
61 -0.112519 3 O px 44 -0.107826 2 C px
Vector 28 Occ=2.000000D+00 E=-5.404332D-01
MO Center= -2.6D-01, 6.7D-01, 2.6D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 -0.153332 4 O py 99 -0.143875 4 O py
64 0.140671 3 O s 94 -0.121031 4 O px
131 -0.119639 5 C px 67 -0.116022 3 O pz
68 0.115318 3 O s 97 0.109992 4 O s
91 -0.104690 4 O py 151 0.104181 6 C s
Vector 29 Occ=2.000000D+00 E=-5.332627D-01
MO Center= -7.7D-01, 6.0D-01, 3.8D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.200581 4 O pz 100 0.184022 4 O pz
92 0.135272 4 O pz 37 0.112351 2 C py
14 -0.111675 1 C s 304 0.106921 11 C s
66 0.104425 3 O py 131 -0.099235 5 C px
389 -0.090579 15 H s 36 -0.088720 2 C px
Vector 30 Occ=2.000000D+00 E=-5.114356D-01
MO Center= 8.8D-01, 7.8D-01, 1.3D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.156933 7 C py 210 0.142195 8 C px
419 0.128592 18 H s 296 -0.119446 11 C s
178 0.108055 7 C py 429 0.103092 19 H s
66 0.102467 3 O py 38 0.098737 2 C pz
206 0.098771 8 C px 269 0.097683 10 C py
Vector 31 Occ=2.000000D+00 E=-4.966234D-01
MO Center= -7.8D-01, 6.7D-01, -1.4D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.160841 3 O pz 37 0.133753 2 C py
71 0.118161 3 O pz 63 0.109794 3 O pz
181 -0.107755 7 C px 379 0.107035 14 H s
211 -0.100645 8 C py 9 0.099664 1 C pz
240 0.099243 9 C py 124 -0.097512 5 C py
Vector 32 Occ=2.000000D+00 E=-4.744882D-01
MO Center= 2.0D-01, -1.7D+00, -1.2D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
299 0.215389 11 C pz 357 0.170401 13 O pz
361 0.145218 13 O pz 295 0.138990 11 C pz
327 -0.133746 12 O py 353 0.113641 13 O pz
326 0.109399 12 O px 303 0.106631 11 C pz
355 0.106927 13 O px 329 0.104707 12 O s
Vector 33 Occ=2.000000D+00 E=-4.722220D-01
MO Center= 7.9D-01, 5.8D-02, 1.4D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.151639 6 C py 409 0.139641 17 H s
439 -0.137986 20 H s 239 -0.120513 9 C px
240 0.114924 9 C py 408 0.108939 17 H s
267 0.107043 10 C s 122 -0.106409 5 C s
149 0.104436 6 C py 438 -0.103386 20 H s
Vector 34 Occ=2.000000D+00 E=-4.644692D-01
MO Center= 6.1D-01, -1.6D+00, -2.0D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 0.218693 12 O s 325 0.191255 12 O s
327 -0.185421 12 O py 297 -0.139755 11 C px
323 -0.130735 12 O py 328 -0.129896 12 O pz
326 0.125354 12 O px 331 -0.125776 12 O py
298 0.123995 11 C py 332 -0.094375 12 O pz
Vector 35 Occ=2.000000D+00 E=-4.560125D-01
MO Center= -2.2D+00, 4.3D-01, -3.0D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.176564 1 C py 399 0.162867 16 H s
96 -0.131752 4 O pz 68 0.125509 3 O s
4 0.122235 1 C py 389 -0.121139 15 H s
66 0.115661 3 O py 67 -0.116153 3 O pz
9 -0.114275 1 C pz 398 0.110566 16 H s
Vector 36 Occ=2.000000D+00 E=-4.476158D-01
MO Center= -1.5D+00, 7.0D-01, -4.5D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
399 -0.170512 16 H s 7 0.162693 1 C px
94 0.142963 4 O px 98 0.129232 4 O px
9 0.125478 1 C pz 210 -0.121694 8 C px
123 -0.119852 5 C px 398 -0.118692 16 H s
3 0.110818 1 C px 93 -0.110417 4 O s
Vector 37 Occ=2.000000D+00 E=-4.334263D-01
MO Center= -1.4D+00, 6.1D-01, 7.6D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.174850 4 O py 99 0.171438 4 O py
379 -0.154284 14 H s 9 -0.149230 1 C pz
389 0.147155 15 H s 128 -0.146196 5 C py
8 -0.123209 1 C py 91 0.118749 4 O py
66 0.110659 3 O py 211 -0.109832 8 C py
Vector 38 Occ=2.000000D+00 E=-4.284358D-01
MO Center= 4.6D-01, -4.2D-01, 2.1D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
356 0.220547 13 O py 360 0.164767 13 O py
358 -0.163876 13 O s 352 0.150635 13 O py
354 -0.139049 13 O s 181 0.133340 7 C px
152 -0.126183 6 C px 449 0.118970 21 H s
419 0.118213 18 H s 329 -0.102894 12 O s
Vector 39 Occ=2.000000D+00 E=-4.075365D-01
MO Center= 1.7D-01, 5.8D-01, -6.7D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.147207 3 O pz 183 -0.123948 7 C pz
125 -0.118111 5 C pz 66 0.117143 3 O py
71 0.114677 3 O pz 154 -0.114097 6 C pz
241 -0.112321 9 C pz 70 0.105975 3 O py
37 0.099158 2 C py 63 0.099185 3 O pz
Vector 40 Occ=2.000000D+00 E=-3.976887D-01
MO Center= 1.4D+00, 5.5D-01, 1.7D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.146009 7 C py 240 0.132122 9 C py
439 -0.117269 20 H s 212 -0.114177 8 C pz
211 -0.105901 8 C py 178 0.098669 7 C py
186 0.098047 7 C py 124 0.093899 5 C py
438 -0.090233 20 H s 236 0.089317 9 C py
Vector 41 Occ=2.000000D+00 E=-3.881956D-01
MO Center= 8.5D-01, -7.2D-02, 1.6D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
356 0.165395 13 O py 268 0.144167 10 C px
239 -0.139455 9 C px 210 0.138470 8 C px
360 0.130105 13 O py 429 0.118180 19 H s
352 0.112453 13 O py 96 -0.111227 4 O pz
94 0.108688 4 O px 152 0.107107 6 C px
Vector 42 Occ=2.000000D+00 E=-3.630523D-01
MO Center= -1.9D-01, 2.7D-01, -3.3D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 -0.222776 5 C py 95 0.207327 4 O py
99 0.206453 4 O py 91 0.140756 4 O py
96 0.139479 4 O pz 100 0.139788 4 O pz
66 -0.137715 3 O py 67 -0.126705 3 O pz
356 0.123173 13 O py 70 -0.121583 3 O py
Vector 43 Occ=2.000000D+00 E=-3.389891D-01
MO Center= 4.9D-02, -2.2D+00, -9.5D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
357 0.306503 13 O pz 361 0.281270 13 O pz
328 -0.258426 12 O pz 332 -0.218518 12 O pz
353 0.204532 13 O pz 324 -0.172055 12 O pz
355 0.082187 13 O px 299 -0.077335 11 C pz
359 0.076358 13 O px 356 -0.074821 13 O py
Vector 44 Occ=2.000000D+00 E=-3.296400D-01
MO Center= -1.6D+00, 1.4D+00, -8.0D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.359954 3 O px 69 0.323159 3 O px
61 0.243761 3 O px 14 0.216421 1 C s
43 -0.165667 2 C s 44 0.145998 2 C px
95 -0.127858 4 O py 99 -0.118260 4 O py
67 0.112297 3 O pz 71 0.103479 3 O pz
Vector 45 Occ=2.000000D+00 E=-3.013945D-01
MO Center= 8.9D-01, -2.3D+00, -3.0D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
326 0.290854 12 O px 330 0.258856 12 O px
327 0.240029 12 O py 331 0.219280 12 O py
322 0.197933 12 O px 323 0.162439 12 O py
304 -0.126092 11 C s 355 0.125849 13 O px
269 0.122103 10 C py 300 -0.113203 11 C s
Vector 46 Occ=2.000000D+00 E=-2.910105D-01
MO Center= 1.3D+00, -3.9D-02, 1.5D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
270 0.222203 10 C pz 183 -0.197361 7 C pz
274 0.171850 10 C pz 187 -0.160720 7 C pz
154 -0.147448 6 C pz 241 0.148163 9 C pz
266 0.138604 10 C pz 328 -0.128190 12 O pz
179 -0.124385 7 C pz 158 -0.119511 6 C pz
Vector 47 Occ=2.000000D+00 E=-2.858616D-01
MO Center= 1.3D+00, 5.7D-01, 3.0D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.222109 5 C pz 212 -0.219780 8 C pz
129 0.189562 5 C pz 216 -0.182339 8 C pz
154 0.166490 6 C pz 241 -0.159745 9 C pz
121 0.138930 5 C pz 208 -0.138489 8 C pz
158 0.136264 6 C pz 96 -0.126415 4 O pz
Vector 48 Occ=0.000000D+00 E=-6.220661D-02
MO Center= 1.1D+00, -2.6D-01, 1.4D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 0.438020 10 C pz 133 -0.331573 5 C pz
187 0.269634 7 C pz 191 0.259508 7 C pz
274 0.243228 10 C pz 249 -0.222370 9 C pz
131 -0.215576 5 C px 43 -0.213359 2 C s
303 0.209608 11 C pz 183 0.201857 7 C pz
Vector 49 Occ=0.000000D+00 E=-3.619084D-02
MO Center= 3.2D-01, 8.1D-01, 6.5D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.635229 2 C s 14 -0.562141 1 C s
162 -0.452815 6 C pz 133 0.364603 5 C pz
131 0.350525 5 C px 217 0.320493 8 C s
160 -0.305864 6 C px 188 0.298399 7 C s
41 -0.281403 2 C py 249 -0.278738 9 C pz
Vector 50 Occ=0.000000D+00 E=-1.787004D-02
MO Center= -9.3D-01, 9.2D-01, -4.6D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.765985 1 C s 381 -0.614922 14 H s
411 -0.580398 17 H s 217 0.453609 8 C s
131 0.431843 5 C px 391 0.378854 15 H s
44 0.369614 2 C px 160 -0.336293 6 C px
42 0.320014 2 C pz 220 0.312480 8 C pz
Vector 51 Occ=0.000000D+00 E=-1.100732D-02
MO Center= -2.8D+00, 8.2D-01, 4.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.668740 1 C s 217 1.304283 8 C s
381 -1.257960 14 H s 411 -1.202543 17 H s
43 -1.191710 2 C s 391 -1.003626 15 H s
160 -0.948196 6 C px 401 -0.636913 16 H s
246 0.574597 9 C s 190 0.516401 7 C py
Vector 52 Occ=0.000000D+00 E= 1.095715D-03
MO Center= 2.3D+00, 2.1D+00, 6.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.016067 1 C s 421 2.440455 18 H s
43 -2.382892 2 C s 217 -2.222148 8 C s
431 1.792729 19 H s 190 -1.781358 7 C py
131 -1.433850 5 C px 188 -1.168765 7 C s
160 1.013670 6 C px 411 0.959714 17 H s
Vector 53 Occ=0.000000D+00 E= 1.691680D-02
MO Center= 1.4D+00, 9.6D-01, 5.3D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
411 3.395034 17 H s 217 2.740826 8 C s
431 -2.679243 19 H s 159 -2.177980 6 C s
161 -2.183200 6 C py 218 1.915683 8 C px
441 -1.894227 20 H s 189 -1.785494 7 C px
248 -1.628956 9 C py 421 1.112193 18 H s
Vector 54 Occ=0.000000D+00 E= 2.544993D-02
MO Center= -2.3D+00, 6.8D-01, 3.2D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.282796 1 C s 43 -4.437198 2 C s
401 -2.705466 16 H s 411 1.885315 17 H s
451 1.828559 21 H s 131 -1.748410 5 C px
160 1.589411 6 C px 248 1.366170 9 C py
431 -1.307013 19 H s 161 -1.272350 6 C py
Vector 55 Occ=0.000000D+00 E= 3.272120D-02
MO Center= -1.9D+00, 4.5D-01, 2.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.829704 1 C s 43 -4.017476 2 C s
381 -3.134601 14 H s 431 -2.273522 19 H s
44 2.074353 2 C px 391 1.770400 15 H s
218 1.755018 8 C px 15 1.536954 1 C px
160 1.427128 6 C px 411 1.267078 17 H s
Vector 56 Occ=0.000000D+00 E= 3.337157D-02
MO Center= 2.4D-01, 9.1D-01, 2.2D-01, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.062112 1 C s 421 -4.315726 18 H s
43 -3.938325 2 C s 190 3.312927 7 C py
411 3.085469 17 H s 441 3.076222 20 H s
248 2.364556 9 C py 161 -2.324120 6 C py
277 -1.720771 10 C py 44 1.679728 2 C px
Vector 57 Occ=0.000000D+00 E= 4.142966D-02
MO Center= 7.9D-01, -6.2D-01, 8.3D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 1.232962 15 H s 14 -0.956777 1 C s
191 -0.857011 7 C pz 401 -0.856979 16 H s
220 0.790583 8 C pz 431 0.741609 19 H s
162 0.711065 6 C pz 133 -0.672326 5 C pz
451 -0.675363 21 H s 278 0.528246 10 C pz
Vector 58 Occ=0.000000D+00 E= 4.601601D-02
MO Center= -7.7D-01, 3.6D-01, 2.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.531501 1 C s 43 -4.924317 2 C s
391 -2.378583 15 H s 401 2.290744 16 H s
44 2.049966 2 C px 188 -1.961330 7 C s
441 -1.862975 20 H s 421 1.852933 18 H s
411 -1.667571 17 H s 131 -1.553297 5 C px
Vector 59 Occ=0.000000D+00 E= 5.056307D-02
MO Center= 4.3D-01, 3.1D-02, 1.2D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.485072 1 C s 43 -7.613890 2 C s
218 -4.431730 8 C px 431 4.436100 19 H s
441 -4.237008 20 H s 217 4.022473 8 C s
159 -3.801404 6 C s 44 3.675621 2 C px
247 3.127945 9 C px 15 2.922440 1 C px
Vector 60 Occ=0.000000D+00 E= 5.745046D-02
MO Center= 2.0D-01, 7.3D-01, -4.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.584199 1 C s 44 4.044435 2 C px
217 -3.328399 8 C s 160 2.707335 6 C px
431 -2.688474 19 H s 421 2.643333 18 H s
159 2.591578 6 C s 441 2.598517 20 H s
190 -2.497513 7 C py 381 2.379960 14 H s
Vector 61 Occ=0.000000D+00 E= 6.239098D-02
MO Center= -5.7D-01, 1.5D-01, 7.8D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 4.279400 5 C px 391 -2.744691 15 H s
451 2.639129 21 H s 14 2.292960 1 C s
411 -2.160227 17 H s 401 2.061157 16 H s
101 1.774031 4 O s 160 -1.598436 6 C px
161 1.598422 6 C py 431 -1.291600 19 H s
Vector 62 Occ=0.000000D+00 E= 7.098905D-02
MO Center= -4.4D-02, 8.2D-01, -6.3D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
411 3.191906 17 H s 160 2.760985 6 C px
421 -2.636047 18 H s 431 2.146609 19 H s
188 -2.104604 7 C s 381 -1.738760 14 H s
304 1.692365 11 C s 190 1.590896 7 C py
247 1.469674 9 C px 159 -1.419050 6 C s
Vector 63 Occ=0.000000D+00 E= 8.010798D-02
MO Center= -5.0D-01, -7.3D-01, 1.5D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.296873 2 C s 14 -6.672577 1 C s
131 4.932616 5 C px 217 4.457974 8 C s
441 -4.434644 20 H s 160 -3.639586 6 C px
188 3.127770 7 C s 159 -3.110921 6 C s
248 -3.108231 9 C py 15 -2.970456 1 C px
Vector 64 Occ=0.000000D+00 E= 8.369488D-02
MO Center= 3.0D-01, 2.1D-01, -2.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 3.074449 10 C pz 133 -2.500455 5 C pz
14 -2.477286 1 C s 188 1.931833 7 C s
411 1.925191 17 H s 304 -1.840252 11 C s
307 -1.769793 11 C pz 45 -1.647431 2 C py
249 -1.652375 9 C pz 46 1.514896 2 C pz
Vector 65 Occ=0.000000D+00 E= 9.297245D-02
MO Center= -2.1D+00, 6.0D-01, 1.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 5.598558 7 C s 304 -4.900251 11 C s
217 4.404209 8 C s 381 -3.938764 14 H s
17 3.332940 1 C pz 160 -3.203142 6 C px
130 -3.093074 5 C s 277 -2.667359 10 C py
421 2.502166 18 H s 44 -2.461777 2 C px
Vector 66 Occ=0.000000D+00 E= 9.407156D-02
MO Center= -4.8D-01, 6.6D-01, 6.9D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.205860 1 C s 44 4.019803 2 C px
217 -3.047652 8 C s 46 2.574190 2 C pz
131 2.467256 5 C px 133 2.334518 5 C pz
161 2.214540 6 C py 278 -2.176754 10 C pz
190 -2.025654 7 C py 421 1.941673 18 H s
Vector 67 Occ=0.000000D+00 E= 1.000614D-01
MO Center= -1.4D+00, 3.1D-01, -3.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.546239 2 C s 304 13.939231 11 C s
188 -10.255183 7 C s 14 -10.061603 1 C s
277 6.224324 10 C py 159 -5.498680 6 C s
219 5.484500 8 C py 15 -4.806467 1 C px
44 -4.618665 2 C px 247 4.533622 9 C px
Vector 68 Occ=0.000000D+00 E= 1.033696D-01
MO Center= 1.5D+00, 6.6D-01, 2.0D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 8.800350 8 C s 304 7.019266 11 C s
131 6.488029 5 C px 159 -6.066025 6 C s
190 5.994071 7 C py 219 4.883654 8 C py
160 -4.249315 6 C px 247 3.798873 9 C px
421 -3.759334 18 H s 246 3.554155 9 C s
Vector 69 Occ=0.000000D+00 E= 1.076738D-01
MO Center= -3.6D-01, 8.2D-01, 3.5D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.588379 6 C s 217 -10.370815 8 C s
189 6.495504 7 C px 131 -4.993294 5 C px
161 4.886457 6 C py 275 4.752888 10 C s
130 4.565570 5 C s 411 -4.520346 17 H s
190 -4.091341 7 C py 43 3.496367 2 C s
Vector 70 Occ=0.000000D+00 E= 1.161436D-01
MO Center= -2.2D-01, 6.6D-01, 2.9D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.841474 1 C s 217 17.408583 8 C s
188 14.173052 7 C s 304 -12.867648 11 C s
43 -12.158297 2 C s 160 -9.930247 6 C px
130 -6.184358 5 C s 44 5.608905 2 C px
132 -5.519149 5 C py 159 -5.462638 6 C s
Vector 71 Occ=0.000000D+00 E= 1.221580D-01
MO Center= 6.7D-01, 3.2D-01, 3.5D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 8.386997 7 C s 304 -7.722717 11 C s
160 -5.370652 6 C px 411 -4.515255 17 H s
246 -4.041464 9 C s 219 -3.812742 8 C py
130 -3.620584 5 C s 43 3.242313 2 C s
276 -3.166311 10 C px 218 -3.100255 8 C px
Vector 72 Occ=0.000000D+00 E= 1.233093D-01
MO Center= 2.0D+00, 6.3D-02, 7.9D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 13.554033 7 C s 304 -13.493701 11 C s
218 10.701941 8 C px 159 9.201047 6 C s
431 -8.829382 19 H s 219 -7.501185 8 C py
14 -7.455618 1 C s 43 7.332310 2 C s
247 -6.818950 9 C px 246 -5.195498 9 C s
Vector 73 Occ=0.000000D+00 E= 1.288017D-01
MO Center= 9.9D-01, 7.5D-01, 3.1D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.815774 8 C s 411 6.076864 17 H s
161 -4.747874 6 C py 159 -4.464587 6 C s
431 -3.852993 19 H s 218 3.450492 8 C px
219 3.248958 8 C py 189 -3.210320 7 C px
44 -2.985618 2 C px 248 -2.541655 9 C py
Vector 74 Occ=0.000000D+00 E= 1.308465D-01
MO Center= 1.7D+00, 1.1D+00, 4.1D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 12.017800 11 C s 190 11.124063 7 C py
188 -10.424933 7 C s 421 -9.530548 18 H s
159 -7.103734 6 C s 43 -6.640451 2 C s
248 6.341614 9 C py 219 5.886800 8 C py
277 5.089889 10 C py 441 4.389428 20 H s
Vector 75 Occ=0.000000D+00 E= 1.360189D-01
MO Center= 5.4D-01, -8.2D-02, 4.0D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -7.452290 8 C s 14 6.935687 1 C s
441 4.964378 20 H s 44 4.625130 2 C px
189 4.475503 7 C px 248 4.338394 9 C py
451 3.794770 21 H s 160 3.741563 6 C px
411 3.130620 17 H s 131 2.999969 5 C px
Vector 76 Occ=0.000000D+00 E= 1.383274D-01
MO Center= -4.7D-02, 4.5D-01, 3.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.474800 8 C s 14 -4.560038 1 C s
160 -4.055936 6 C px 159 -3.385986 6 C s
411 -3.077887 17 H s 43 3.030072 2 C s
381 2.978405 14 H s 17 -2.742913 1 C pz
451 2.741360 21 H s 131 2.487798 5 C px
Vector 77 Occ=0.000000D+00 E= 1.411163D-01
MO Center= -1.0D+00, 7.6D-01, 2.0D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.832796 1 C s 43 -13.984549 2 C s
188 -9.823072 7 C s 160 7.145867 6 C px
44 5.389532 2 C px 304 5.116976 11 C s
401 -4.698807 16 H s 130 4.254910 5 C s
131 -4.109398 5 C px 411 3.979656 17 H s
Vector 78 Occ=0.000000D+00 E= 1.453963D-01
MO Center= 1.6D-01, -4.6D-01, 3.4D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 15.690036 8 C s 14 -10.050508 1 C s
159 -9.254891 6 C s 160 -7.908459 6 C px
189 -7.411705 7 C px 190 5.366139 7 C py
43 4.081313 2 C s 391 4.093178 15 H s
304 3.963190 11 C s 219 3.666736 8 C py
Vector 79 Occ=0.000000D+00 E= 1.509866D-01
MO Center= -7.0D-01, 1.1D+00, -1.2D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.295351 1 C s 44 9.759206 2 C px
43 -7.523339 2 C s 15 4.150780 1 C px
133 4.091217 5 C pz 188 -4.106875 7 C s
160 4.053597 6 C px 217 -3.633883 8 C s
162 -3.312599 6 C pz 401 3.185683 16 H s
Vector 80 Occ=0.000000D+00 E= 1.521705D-01
MO Center= 3.1D-01, -7.1D-02, 1.9D-01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 -8.229078 20 H s 217 7.708158 8 C s
247 7.130820 9 C px 248 -6.318014 9 C py
219 6.200712 8 C py 189 -5.825038 7 C px
305 5.269158 11 C px 159 -5.115733 6 C s
277 4.710659 10 C py 160 -4.649481 6 C px
Vector 81 Occ=0.000000D+00 E= 1.591292D-01
MO Center= -5.4D-01, 2.3D-01, 2.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.376639 1 C s 43 -16.477902 2 C s
217 -8.537193 8 C s 44 7.197451 2 C px
160 6.784584 6 C px 188 -5.232500 7 C s
132 4.750856 5 C py 248 4.746850 9 C py
15 4.159741 1 C px 381 -4.065365 14 H s
Vector 82 Occ=0.000000D+00 E= 1.643523D-01
MO Center= 6.2D-01, -7.9D-01, -2.2D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.707518 2 C s 14 -13.067868 1 C s
188 7.851776 7 C s 304 -7.165869 11 C s
217 6.610690 8 C s 130 -6.185503 5 C s
218 6.102811 8 C px 431 -5.637737 19 H s
305 5.290405 11 C px 246 -5.112483 9 C s
Vector 83 Occ=0.000000D+00 E= 1.708217D-01
MO Center= -7.8D-01, 5.2D-01, 1.2D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 13.350129 8 C s 159 -9.837180 6 C s
219 9.038979 8 C py 189 -8.658281 7 C px
188 -6.907769 7 C s 160 -5.319354 6 C px
304 5.065925 11 C s 246 4.682334 9 C s
275 -4.456074 10 C s 277 4.123965 10 C py
Vector 84 Occ=0.000000D+00 E= 1.721674D-01
MO Center= -4.8D-01, 4.6D-01, -1.8D-03, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 24.231665 8 C s 159 -18.050580 6 C s
160 -12.169161 6 C px 190 10.439251 7 C py
189 -9.505733 7 C px 218 -9.153693 8 C px
131 8.856121 5 C px 275 -8.571986 10 C s
441 -8.611750 20 H s 130 -7.980398 5 C s
Vector 85 Occ=0.000000D+00 E= 1.833935D-01
MO Center= -3.2D-01, 2.6D-01, 2.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.570824 1 C s 217 -14.428497 8 C s
188 -12.512986 7 C s 43 -8.431635 2 C s
159 8.444872 6 C s 161 8.079327 6 C py
44 7.664954 2 C px 218 6.924214 8 C px
411 -6.556446 17 H s 160 6.126991 6 C px
Vector 86 Occ=0.000000D+00 E= 1.866947D-01
MO Center= -3.6D-02, 4.9D-01, -1.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 33.537998 1 C s 43 -29.246825 2 C s
44 14.314953 2 C px 217 9.186545 8 C s
15 8.784229 1 C px 160 -6.400737 6 C px
159 -5.712796 6 C s 304 -5.397026 11 C s
218 -4.125222 8 C px 131 3.824352 5 C px
Vector 87 Occ=0.000000D+00 E= 1.900395D-01
MO Center= 9.1D-01, 5.6D-01, 2.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 23.930005 8 C s 159 -17.068673 6 C s
189 -15.350773 7 C px 43 -8.537320 2 C s
131 -8.157906 5 C px 304 8.071788 11 C s
219 7.696300 8 C py 275 -7.630322 10 C s
190 6.396217 7 C py 161 -5.776270 6 C py
Vector 88 Occ=0.000000D+00 E= 1.931003D-01
MO Center= 6.9D-01, 5.8D-01, 1.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.150056 1 C s 44 14.301173 2 C px
131 9.676499 5 C px 277 -7.456909 10 C py
130 -6.280898 5 C s 43 -6.238378 2 C s
159 -4.118532 6 C s 15 4.016455 1 C px
190 3.922730 7 C py 246 -3.797737 9 C s
Vector 89 Occ=0.000000D+00 E= 1.965171D-01
MO Center= 1.2D-01, 2.4D-02, 2.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -23.038841 2 C s 14 22.475054 1 C s
217 15.458785 8 C s 304 -9.403099 11 C s
44 8.246782 2 C px 159 -7.996215 6 C s
131 -7.801443 5 C px 189 -7.686431 7 C px
132 -5.462046 5 C py 247 -5.184060 9 C px
Vector 90 Occ=0.000000D+00 E= 2.010766D-01
MO Center= -4.4D-02, 1.4D-02, 4.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 23.428904 7 C s 304 -23.172030 11 C s
14 14.749527 1 C s 43 -13.729141 2 C s
277 -12.290185 10 C py 246 -11.654376 9 C s
219 -11.084204 8 C py 276 -11.042363 10 C px
131 8.556820 5 C px 130 -8.312909 5 C s
Vector 91 Occ=0.000000D+00 E= 2.053177D-01
MO Center= 2.7D-01, 3.4D-01, 3.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 26.562820 1 C s 43 -26.513599 2 C s
217 -25.362353 8 C s 159 17.234558 6 C s
188 -13.632569 7 C s 189 13.399756 7 C px
130 11.913122 5 C s 160 11.942106 6 C px
161 9.414016 6 C py 44 9.161986 2 C px
Vector 92 Occ=0.000000D+00 E= 2.119680D-01
MO Center= -9.0D-01, 9.8D-02, 1.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 25.943827 8 C s 159 -16.154643 6 C s
43 -12.933082 2 C s 189 -11.454232 7 C px
14 11.385044 1 C s 160 -10.748055 6 C px
188 9.492675 7 C s 130 -9.121778 5 C s
304 -7.465293 11 C s 161 -6.639604 6 C py
Vector 93 Occ=0.000000D+00 E= 2.162216D-01
MO Center= 3.6D-01, 3.1D-01, 2.6D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 25.243683 1 C s 44 16.859797 2 C px
278 -10.315637 10 C pz 133 9.511419 5 C pz
217 -9.243882 8 C s 43 -9.118767 2 C s
131 8.762135 5 C px 160 7.849633 6 C px
132 -6.100284 5 C py 15 6.044364 1 C px
Vector 94 Occ=0.000000D+00 E= 2.265037D-01
MO Center= -4.3D-01, 8.2D-01, -1.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 39.748899 8 C s 160 -23.855029 6 C px
159 -19.540352 6 C s 188 18.728775 7 C s
43 -18.381149 2 C s 189 -14.607142 7 C px
130 -11.993355 5 C s 276 -10.493311 10 C px
14 10.211294 1 C s 304 -9.774417 11 C s
Vector 95 Occ=0.000000D+00 E= 2.377509D-01
MO Center= 4.3D-01, -5.4D-01, 8.7D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 14.350582 8 C s 159 -9.530065 6 C s
189 -9.560232 7 C px 14 6.036482 1 C s
43 -5.467170 2 C s 133 -5.422819 5 C pz
161 -5.168202 6 C py 131 -4.935035 5 C px
130 -4.486918 5 C s 275 -4.139095 10 C s
Vector 96 Occ=0.000000D+00 E= 2.416144D-01
MO Center= -5.6D-01, 6.5D-01, 2.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 40.476292 8 C s 159 -24.885820 6 C s
160 -22.915356 6 C px 189 -15.571810 7 C px
130 -13.703211 5 C s 131 12.753384 5 C px
190 12.188117 7 C py 188 11.759240 7 C s
275 -9.802871 10 C s 14 8.979823 1 C s
Vector 97 Occ=0.000000D+00 E= 2.468716D-01
MO Center= 7.5D-01, 2.5D-01, -3.5D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -32.430501 8 C s 159 29.855202 6 C s
304 -24.508770 11 C s 14 -24.360097 1 C s
188 24.219931 7 C s 219 -20.492772 8 C py
43 19.988065 2 C s 189 17.083928 7 C px
246 -14.801545 9 C s 190 -14.396756 7 C py
Vector 98 Occ=0.000000D+00 E= 2.516142D-01
MO Center= 1.3D+00, 3.5D-01, 3.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 42.549550 8 C s 159 -34.469841 6 C s
189 -23.717489 7 C px 219 18.410625 8 C py
190 17.022518 7 C py 304 16.941664 11 C s
131 14.530654 5 C px 160 -14.214519 6 C px
275 -14.259047 10 C s 161 -11.298189 6 C py
Vector 99 Occ=0.000000D+00 E= 2.590880D-01
MO Center= 5.2D-01, 1.2D-02, 1.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 -45.817794 11 C s 188 43.708155 7 C s
219 -20.514185 8 C py 159 18.547110 6 C s
247 -17.280857 9 C px 277 -16.936539 10 C py
246 -13.662177 9 C s 14 12.240371 1 C s
248 -10.661322 9 C py 275 10.116313 10 C s
Vector 100 Occ=0.000000D+00 E= 2.659027D-01
MO Center= 2.2D-01, -3.2D-01, -1.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 46.357492 7 C s 304 -41.441967 11 C s
217 31.136379 8 C s 160 -18.048769 6 C px
130 -15.079383 5 C s 276 -13.899410 10 C px
248 -13.814219 9 C py 132 -13.626984 5 C py
277 -13.446649 10 C py 247 -12.971767 9 C px
Vector 101 Occ=0.000000D+00 E= 2.712847D-01
MO Center= -1.1D+00, 2.8D-01, -4.1D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 30.384936 8 C s 188 26.490149 7 C s
160 -18.611963 6 C px 130 -16.387163 5 C s
304 -16.389542 11 C s 159 -14.515897 6 C s
131 14.218171 5 C px 43 10.698631 2 C s
189 -10.332170 7 C px 248 -10.038691 9 C py
Vector 102 Occ=0.000000D+00 E= 2.822036D-01
MO Center= 8.5D-01, 1.4D+00, 4.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 16.006551 7 C s 304 -15.754414 11 C s
131 11.291297 5 C px 160 -11.083120 6 C px
190 -10.906856 7 C py 43 10.199247 2 C s
130 -9.907404 5 C s 217 8.900340 8 C s
421 8.878926 18 H s 276 -7.880592 10 C px
Vector 103 Occ=0.000000D+00 E= 2.883116D-01
MO Center= 5.0D-01, -6.1D-01, 3.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 16.492257 7 C s 160 -14.131532 6 C px
131 11.765260 5 C px 304 -11.421251 11 C s
217 10.593808 8 C s 130 -9.621789 5 C s
246 -8.307495 9 C s 247 -8.169829 9 C px
14 -7.618885 1 C s 43 7.310135 2 C s
Vector 104 Occ=0.000000D+00 E= 2.906491D-01
MO Center= -6.5D-01, -2.6D-01, -7.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.698783 2 C s 14 -11.569238 1 C s
39 6.008849 2 C s 44 -5.190700 2 C px
72 -4.494499 3 O s 101 -4.081936 4 O s
15 -3.795668 1 C px 277 3.028017 10 C py
248 -2.867973 9 C py 391 -2.337820 15 H s
Vector 105 Occ=0.000000D+00 E= 3.009854D-01
MO Center= -7.4D-01, 6.0D-02, -3.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -8.096130 8 C s 159 7.561659 6 C s
218 6.595289 8 C px 160 5.958063 6 C px
131 -5.816869 5 C px 247 -5.622339 9 C px
219 -5.018140 8 C py 14 -4.181412 1 C s
275 4.022338 10 C s 277 -3.865363 10 C py
Vector 106 Occ=0.000000D+00 E= 3.066515D-01
MO Center= -3.0D-01, -1.0D+00, 1.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 24.882385 1 C s 217 21.621413 8 C s
159 -20.619806 6 C s 43 -15.946287 2 C s
190 12.062602 7 C py 44 10.540067 2 C px
189 -10.390727 7 C px 219 9.907555 8 C py
188 -9.331121 7 C s 275 -9.128924 10 C s
Vector 107 Occ=0.000000D+00 E= 3.095378D-01
MO Center= 1.7D-01, -1.4D-01, 1.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 39.069069 8 C s 159 -25.959932 6 C s
189 -18.736957 7 C px 160 -16.300241 6 C px
14 -13.341374 1 C s 161 -12.803487 6 C py
190 11.986636 7 C py 275 -11.340614 10 C s
130 -9.772519 5 C s 248 -9.068449 9 C py
Vector 108 Occ=0.000000D+00 E= 3.125224D-01
MO Center= 5.3D-01, -1.8D+00, -3.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 5.659518 8 C s 189 -4.878561 7 C px
248 -4.759256 9 C py 161 -4.687660 6 C py
306 -4.602806 11 C py 218 4.211826 8 C px
188 3.761227 7 C s 411 3.122606 17 H s
132 -2.967251 5 C py 431 -2.906426 19 H s
Vector 109 Occ=0.000000D+00 E= 3.165211D-01
MO Center= -1.0D+00, 1.1D-01, -4.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 25.206338 1 C s 217 21.125578 8 C s
43 -19.996373 2 C s 160 -12.449318 6 C px
304 -11.716333 11 C s 188 11.025791 7 C s
159 -9.525606 6 C s 130 -6.764271 5 C s
189 -6.747422 7 C px 132 -6.489595 5 C py
Vector 110 Occ=0.000000D+00 E= 3.217999D-01
MO Center= -3.6D-01, -8.6D-01, 2.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 12.812517 8 C s 159 -9.663529 6 C s
304 7.946123 11 C s 218 -7.791534 8 C px
160 -7.706268 6 C px 14 7.089958 1 C s
43 -6.794813 2 C s 189 -5.873703 7 C px
276 -5.663687 10 C px 362 -5.477861 13 O s
Vector 111 Occ=0.000000D+00 E= 3.235463D-01
MO Center= -3.2D-01, 9.3D-01, -4.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 25.798969 1 C s 43 -25.758612 2 C s
217 -16.872522 8 C s 159 16.427455 6 C s
218 12.744386 8 C px 160 12.313541 6 C px
131 -10.516477 5 C px 275 8.803258 10 C s
130 8.386578 5 C s 190 -8.072651 7 C py
Vector 112 Occ=0.000000D+00 E= 3.296643D-01
MO Center= 6.1D-01, -1.0D+00, -2.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 33.863318 8 C s 160 -19.172226 6 C px
159 -17.666992 6 C s 43 -16.819898 2 C s
189 -12.872114 7 C px 218 -12.036789 8 C px
188 11.750685 7 C s 14 8.858113 1 C s
130 -8.174547 5 C s 304 -7.238190 11 C s
Vector 113 Occ=0.000000D+00 E= 3.380771D-01
MO Center= 1.4D-01, 2.7D-01, 3.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.831129 1 C s 188 -13.092796 7 C s
304 11.724228 11 C s 217 -11.431891 8 C s
43 -10.672166 2 C s 132 10.639955 5 C py
160 10.385790 6 C px 44 9.087575 2 C px
276 8.897605 10 C px 411 8.020127 17 H s
Vector 114 Occ=0.000000D+00 E= 3.410769D-01
MO Center= 6.0D-01, 4.1D-01, -7.8D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.948242 1 C s 248 -9.750810 9 C py
44 9.314359 2 C px 217 9.224877 8 C s
304 -9.198067 11 C s 160 -6.697936 6 C px
131 6.463680 5 C px 190 -6.458867 7 C py
132 -6.126390 5 C py 161 6.008235 6 C py
Vector 115 Occ=0.000000D+00 E= 3.521492D-01
MO Center= -4.8D-01, -3.2D-01, 5.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.237414 4 O s 131 6.947592 5 C px
276 -5.893602 10 C px 132 -4.777669 5 C py
247 4.616305 9 C px 218 -4.494123 8 C px
441 -3.943365 20 H s 188 3.576659 7 C s
305 3.402208 11 C px 248 -3.158914 9 C py
Vector 116 Occ=0.000000D+00 E= 3.556373D-01
MO Center= -3.0D-01, -1.3D-01, -3.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.597987 1 C s 43 -17.418482 2 C s
217 -12.061064 8 C s 159 11.151288 6 C s
190 -10.162954 7 C py 277 -7.444855 10 C py
362 -6.862329 13 O s 305 -6.114673 11 C px
44 5.894531 2 C px 275 5.841459 10 C s
Vector 117 Occ=0.000000D+00 E= 3.571888D-01
MO Center= 1.1D+00, -5.4D-01, 3.4D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -22.611739 7 C s 14 20.860439 1 C s
43 -18.355858 2 C s 304 18.417913 11 C s
217 -15.379364 8 C s 248 10.891827 9 C py
44 10.163660 2 C px 189 9.858824 7 C px
130 8.891279 5 C s 218 -8.583582 8 C px
Vector 118 Occ=0.000000D+00 E= 3.635159D-01
MO Center= 1.3D-01, -8.5D-01, 3.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.199399 2 C s 14 -13.193524 1 C s
190 -7.716757 7 C py 188 7.651817 7 C s
246 -7.362681 9 C s 277 -7.230697 10 C py
101 7.121196 4 O s 217 -7.144221 8 C s
304 -5.869969 11 C s 130 -5.602117 5 C s
Vector 119 Occ=0.000000D+00 E= 3.722287D-01
MO Center= 3.9D-01, -5.8D-01, -1.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 22.798158 8 C s 160 -14.847135 6 C px
159 -13.376154 6 C s 362 -12.278301 13 O s
247 12.022855 9 C px 276 -11.090592 10 C px
218 -10.631495 8 C px 219 8.995903 8 C py
189 -8.350618 7 C px 304 8.332381 11 C s
Vector 120 Occ=0.000000D+00 E= 3.828736D-01
MO Center= -5.9D-01, 5.4D-01, -4.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.233903 1 C s 44 11.114742 2 C px
188 -5.711145 7 C s 160 4.337894 6 C px
271 3.938571 10 C s 43 -3.875615 2 C s
72 -3.485732 3 O s 102 3.490348 4 O px
184 -3.247020 7 C s 101 -3.123020 4 O s
Vector 121 Occ=0.000000D+00 E= 3.867207D-01
MO Center= 4.8D-01, 2.3D-01, -1.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 7.694017 5 C px 218 7.693404 8 C px
304 -7.108350 11 C s 271 -6.348315 10 C s
43 6.115564 2 C s 188 5.579793 7 C s
44 5.550347 2 C px 247 -5.334063 9 C px
431 -4.360423 19 H s 130 -3.954670 5 C s
Vector 122 Occ=0.000000D+00 E= 4.004413D-01
MO Center= -1.5D+00, 1.9D-01, 1.3D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -25.172416 2 C s 14 23.126742 1 C s
217 18.482837 8 C s 160 -12.422100 6 C px
44 11.873823 2 C px 159 -9.873252 6 C s
362 9.515061 13 O s 304 -8.147077 11 C s
450 -7.415847 21 H s 189 -6.055946 7 C px
Vector 123 Occ=0.000000D+00 E= 4.211631D-01
MO Center= 2.5D-01, 3.8D-01, 2.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 18.813798 8 C s 160 -12.999644 6 C px
159 -11.697859 6 C s 190 8.784805 7 C py
44 -8.072559 2 C px 131 7.781086 5 C px
218 -7.207388 8 C px 14 -7.060856 1 C s
188 6.671190 7 C s 276 -5.652829 10 C px
Vector 124 Occ=0.000000D+00 E= 4.262453D-01
MO Center= 1.4D-01, -1.4D+00, 7.2D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.954463 2 C s 159 -11.418075 6 C s
14 -10.758395 1 C s 217 10.519888 8 C s
304 9.506462 11 C s 276 6.656466 10 C px
101 6.372823 4 O s 189 -6.357005 7 C px
219 6.256687 8 C py 190 6.015471 7 C py
Vector 125 Occ=0.000000D+00 E= 4.329294D-01
MO Center= -8.1D-01, 9.8D-02, -1.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 6.434157 10 C py 304 5.498339 11 C s
188 -4.968544 7 C s 131 4.883000 5 C px
10 4.796382 1 C s 247 4.603416 9 C px
155 -4.268084 6 C s 39 3.908522 2 C s
72 -3.737868 3 O s 126 -3.175780 5 C s
Vector 126 Occ=0.000000D+00 E= 4.414217D-01
MO Center= -4.6D-01, 1.0D-01, -6.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 16.953743 8 C s 188 11.600439 7 C s
160 -10.468158 6 C px 43 -9.111647 2 C s
130 -8.971552 5 C s 159 -8.726858 6 C s
14 7.980312 1 C s 277 -7.982144 10 C py
304 -7.251246 11 C s 189 -6.270370 7 C px
Vector 127 Occ=0.000000D+00 E= 4.490907D-01
MO Center= -1.5D+00, 7.9D-01, -1.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 6.158321 5 C px 72 5.934090 3 O s
304 -5.948740 11 C s 188 5.646131 7 C s
10 -4.834479 1 C s 242 -4.643072 9 C s
362 4.612875 13 O s 248 -4.197029 9 C py
217 3.966076 8 C s 39 -3.633458 2 C s
Vector 128 Occ=0.000000D+00 E= 4.529166D-01
MO Center= 1.0D+00, 8.5D-01, 3.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 13.680447 11 C s 188 -10.876690 7 C s
242 6.306526 9 C s 247 5.876781 9 C px
132 5.344865 5 C py 217 -5.173844 8 C s
219 4.956881 8 C py 248 4.636246 9 C py
130 4.572665 5 C s 160 4.166122 6 C px
Vector 129 Occ=0.000000D+00 E= 4.768032D-01
MO Center= -4.0D-03, -4.6D-02, 1.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.616556 2 C s 14 -9.054434 1 C s
217 -8.469488 8 C s 160 7.263700 6 C px
155 5.871817 6 C s 72 -4.938979 3 O s
333 -4.932969 12 O s 131 -4.705526 5 C px
305 4.553035 11 C px 159 4.458220 6 C s
Vector 130 Occ=0.000000D+00 E= 4.772995D-01
MO Center= 1.4D-01, 6.4D-01, -1.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.821304 1 C s 217 -7.291797 8 C s
43 -7.165511 2 C s 189 4.500969 7 C px
160 4.340387 6 C px 277 -4.185449 10 C py
72 4.124525 3 O s 159 3.859184 6 C s
101 3.535173 4 O s 133 3.374869 5 C pz
Vector 131 Occ=0.000000D+00 E= 4.854947D-01
MO Center= 1.6D-01, 1.8D-01, 1.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -29.546079 2 C s 14 28.838960 1 C s
217 24.254372 8 C s 160 -12.598767 6 C px
44 10.244759 2 C px 188 10.280042 7 C s
159 -10.073381 6 C s 304 -9.476989 11 C s
126 8.422998 5 C s 300 -6.992719 11 C s
Vector 132 Occ=0.000000D+00 E= 4.948612D-01
MO Center= 1.1D+00, -1.5D-01, 2.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 13.550802 11 C s 43 10.822808 2 C s
188 -8.633040 7 C s 14 -8.142405 1 C s
300 8.180158 11 C s 131 6.854926 5 C px
126 -5.961357 5 C s 159 -5.895616 6 C s
247 5.664910 9 C px 333 -5.621192 12 O s
Vector 133 Occ=0.000000D+00 E= 5.032182D-01
MO Center= 2.8D-01, 5.2D-01, 3.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 22.604201 8 C s 159 -18.614291 6 C s
43 -14.767275 2 C s 14 13.342925 1 C s
300 9.722198 11 C s 189 -9.336729 7 C px
190 8.753574 7 C py 160 -8.575551 6 C px
161 -8.435030 6 C py 219 7.212958 8 C py
Vector 134 Occ=0.000000D+00 E= 5.068496D-01
MO Center= 8.1D-03, 3.9D-01, 2.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.275214 1 C s 43 -9.157568 2 C s
126 -6.666087 5 C s 188 6.551013 7 C s
217 5.279975 8 C s 277 -5.046612 10 C py
304 -5.061661 11 C s 161 -4.210828 6 C py
184 -3.952785 7 C s 44 3.820188 2 C px
Vector 135 Occ=0.000000D+00 E= 5.167147D-01
MO Center= -5.4D-01, 6.2D-01, 1.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 22.386859 7 C s 304 -15.711339 11 C s
217 13.866691 8 C s 160 -10.371462 6 C px
130 -9.875680 5 C s 14 -9.574219 1 C s
131 8.734417 5 C px 43 8.316350 2 C s
246 -7.854462 9 C s 10 -7.703068 1 C s
Vector 136 Occ=0.000000D+00 E= 5.308588D-01
MO Center= 1.3D+00, 4.0D-01, 2.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 12.086918 9 C s 213 -8.468714 8 C s
271 -7.146524 10 C s 304 -7.072001 11 C s
188 7.010919 7 C s 184 6.430041 7 C s
101 6.207383 4 O s 190 -5.565633 7 C py
218 5.495965 8 C px 155 -5.365569 6 C s
Vector 137 Occ=0.000000D+00 E= 5.345554D-01
MO Center= -2.0D-01, 1.6D-01, 5.1D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 16.321857 11 C s 188 -13.351709 7 C s
39 7.621001 2 C s 219 6.886279 8 C py
14 -6.233224 1 C s 213 -5.749130 8 C s
159 -5.472311 6 C s 247 5.408279 9 C px
10 -4.910306 1 C s 248 4.471773 9 C py
Vector 138 Occ=0.000000D+00 E= 5.466475D-01
MO Center= -1.4D+00, 3.0D-01, -1.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -6.696658 7 C s 304 6.701035 11 C s
10 6.183285 1 C s 159 -5.580741 6 C s
219 3.999348 8 C py 300 3.797981 11 C s
217 3.279997 8 C s 247 3.236313 9 C px
189 -2.902058 7 C px 43 -2.850610 2 C s
Vector 139 Occ=0.000000D+00 E= 5.522914D-01
MO Center= -5.1D-01, 4.7D-01, -1.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.641110 1 C s 188 -6.677663 7 C s
304 6.684073 11 C s 131 -4.727411 5 C px
184 -4.656244 7 C s 126 -4.536453 5 C s
155 4.443633 6 C s 14 -3.480981 1 C s
247 3.492168 9 C px 219 3.300446 8 C py
Vector 140 Occ=0.000000D+00 E= 5.533279D-01
MO Center= -1.7D+00, 8.8D-01, 4.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 -7.055610 11 C s 10 6.631412 1 C s
188 6.540503 7 C s 159 6.318812 6 C s
14 -5.520482 1 C s 39 -4.097611 2 C s
217 -3.913529 8 C s 219 -3.873759 8 C py
275 3.401089 10 C s 380 -3.148928 14 H s
Vector 141 Occ=0.000000D+00 E= 5.591049D-01
MO Center= -5.0D-01, 3.6D-01, 1.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 20.378358 8 C s 159 -15.971831 6 C s
39 -11.681754 2 C s 189 -9.773295 7 C px
300 6.943006 11 C s 14 6.885732 1 C s
275 -6.710215 10 C s 190 6.619231 7 C py
219 6.472623 8 C py 160 -6.317526 6 C px
Vector 142 Occ=0.000000D+00 E= 5.649812D-01
MO Center= 1.1D+00, 5.5D-01, 1.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 14.370153 11 C s 188 -11.630020 7 C s
14 -8.037267 1 C s 219 5.714761 8 C py
10 -5.442303 1 C s 159 -5.362847 6 C s
132 5.268792 5 C py 44 -5.002449 2 C px
271 4.964158 10 C s 246 4.545687 9 C s
Vector 143 Occ=0.000000D+00 E= 5.754177D-01
MO Center= -9.0D-01, 4.0D-01, 1.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 22.877108 8 C s 39 14.423136 2 C s
159 -12.338054 6 C s 160 -10.390285 6 C px
188 9.460368 7 C s 189 -9.276191 7 C px
161 -8.376487 6 C py 14 -7.690798 1 C s
10 -7.542545 1 C s 190 7.173538 7 C py
Vector 144 Occ=0.000000D+00 E= 5.831925D-01
MO Center= -1.6D+00, 7.7D-01, -1.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.749919 5 C s 14 6.616782 1 C s
277 -4.926651 10 C py 304 -4.625942 11 C s
44 4.542074 2 C px 188 4.017431 7 C s
12 3.663838 1 C py 39 -3.481281 2 C s
246 -3.159465 9 C s 219 -3.024184 8 C py
Vector 145 Occ=0.000000D+00 E= 5.986548D-01
MO Center= 6.1D-01, 1.1D+00, 2.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 12.295470 7 C s 304 -11.722398 11 C s
43 11.536540 2 C s 14 -10.991581 1 C s
155 10.059076 6 C s 184 -9.740781 7 C s
159 6.507622 6 C s 213 6.368835 8 C s
219 -5.784613 8 C py 271 -5.532750 10 C s
Vector 146 Occ=0.000000D+00 E= 6.048607D-01
MO Center= 2.5D-01, 3.6D-01, 3.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 7.793814 11 C s 43 7.010674 2 C s
304 -4.725340 11 C s 131 4.628802 5 C px
217 4.076251 8 C s 218 4.038122 8 C px
188 3.345897 7 C s 44 3.271635 2 C px
132 -3.263393 5 C py 410 -2.983336 17 H s
Vector 147 Occ=0.000000D+00 E= 6.106468D-01
MO Center= 7.9D-01, 2.4D-01, 3.1D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.340671 1 C s 44 5.463480 2 C px
39 4.988508 2 C s 159 -5.006788 6 C s
126 -4.893839 5 C s 242 4.896993 9 C s
300 -4.443084 11 C s 217 4.330113 8 C s
43 -4.105552 2 C s 155 4.123923 6 C s
Vector 148 Occ=0.000000D+00 E= 6.239092D-01
MO Center= 1.1D+00, 6.6D-01, 2.3D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 12.712285 8 C s 159 -10.023342 6 C s
43 -8.683434 2 C s 213 -6.947706 8 C s
189 -5.599807 7 C px 126 -5.570818 5 C s
160 -5.597185 6 C px 219 5.131702 8 C py
304 5.061654 11 C s 39 -4.965714 2 C s
Vector 149 Occ=0.000000D+00 E= 6.298190D-01
MO Center= 6.5D-01, 2.4D-01, 3.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.088469 1 C s 213 -10.847353 8 C s
43 -10.321689 2 C s 217 10.275921 8 C s
184 9.156159 7 C s 242 7.382702 9 C s
160 -6.715915 6 C px 450 -6.175084 21 H s
271 -5.956177 10 C s 126 -4.727125 5 C s
Vector 150 Occ=0.000000D+00 E= 6.333951D-01
MO Center= 2.6D-02, 2.3D-01, 8.0D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.280304 1 C s 184 7.271532 7 C s
155 -6.838917 6 C s 126 6.667963 5 C s
300 5.693623 11 C s 14 4.764795 1 C s
39 -4.459004 2 C s 188 -4.301840 7 C s
213 -4.304934 8 C s 304 3.972586 11 C s
Vector 151 Occ=0.000000D+00 E= 6.374697D-01
MO Center= 3.1D-01, 8.2D-02, -1.2D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.643353 1 C s 43 -11.837501 2 C s
304 -10.842902 11 C s 188 10.427241 7 C s
39 -7.240910 2 C s 126 6.020642 5 C s
217 5.724262 8 C s 300 -5.540286 11 C s
219 -4.911137 8 C py 44 4.782724 2 C px
Vector 152 Occ=0.000000D+00 E= 6.426212D-01
MO Center= 1.2D+00, 8.9D-01, 5.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 11.289284 11 C s 131 9.831340 5 C px
190 9.709501 7 C py 159 -9.507246 6 C s
247 7.411775 9 C px 160 -6.870768 6 C px
218 -6.653767 8 C px 188 -6.473858 7 C s
217 5.965287 8 C s 43 5.602032 2 C s
Vector 153 Occ=0.000000D+00 E= 6.473816D-01
MO Center= 2.1D-01, 2.6D-01, 1.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.700090 1 C s 43 -12.361295 2 C s
159 12.247363 6 C s 304 -11.717625 11 C s
217 -11.363808 8 C s 190 -9.986924 7 C py
160 7.824991 6 C px 213 6.850042 8 C s
10 6.753991 1 C s 155 -6.495267 6 C s
Vector 154 Occ=0.000000D+00 E= 6.568029D-01
MO Center= -1.1D+00, 6.3D-01, -1.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 27.432175 1 C s 43 -18.564112 2 C s
217 10.056266 8 C s 159 -9.463918 6 C s
44 8.274789 2 C px 188 -7.912113 7 C s
190 7.810458 7 C py 10 7.595875 1 C s
304 6.726589 11 C s 160 -6.141471 6 C px
Vector 155 Occ=0.000000D+00 E= 6.696350D-01
MO Center= 1.7D+00, 9.5D-01, 2.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 9.512299 6 C py 218 -9.531069 8 C px
242 -8.428360 9 C s 188 -7.518020 7 C s
304 7.153050 11 C s 14 -7.088522 1 C s
184 7.116760 7 C s 217 -7.052541 8 C s
189 5.433529 7 C px 430 5.411150 19 H s
Vector 156 Occ=0.000000D+00 E= 6.715419D-01
MO Center= 1.9D-01, 2.4D-01, 1.3D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 15.234907 1 C s 43 -14.864500 2 C s
217 -7.524672 8 C s 39 -6.626875 2 C s
160 5.804643 6 C px 44 5.063486 2 C px
126 4.536635 5 C s 159 4.313235 6 C s
131 -4.016175 5 C px 188 -3.892839 7 C s
Vector 157 Occ=0.000000D+00 E= 6.751204D-01
MO Center= 1.0D+00, -3.4D-01, -6.7D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 11.818239 8 C s 14 9.887150 1 C s
126 -9.481066 5 C s 219 9.199372 8 C py
39 -9.094883 2 C s 159 -8.931234 6 C s
189 -8.474438 7 C px 131 7.385586 5 C px
247 7.354227 9 C px 248 -7.334982 9 C py
Vector 158 Occ=0.000000D+00 E= 6.766178D-01
MO Center= 4.0D-01, 7.1D-01, -2.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 19.349206 8 C s 159 -14.445072 6 C s
213 -11.501746 8 C s 189 -10.515471 7 C px
160 -7.159940 6 C px 219 6.873534 8 C py
155 6.472100 6 C s 132 -6.338277 5 C py
275 -5.891940 10 C s 218 -5.413779 8 C px
Vector 159 Occ=0.000000D+00 E= 6.909801D-01
MO Center= 9.3D-01, 2.4D-02, -6.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 12.327416 5 C s 242 9.075296 9 C s
188 8.652525 7 C s 155 -8.079028 6 C s
248 -8.018823 9 C py 14 -7.918528 1 C s
271 -6.646423 10 C s 217 6.528420 8 C s
300 6.404676 11 C s 276 -5.119036 10 C px
Vector 160 Occ=0.000000D+00 E= 6.920852D-01
MO Center= 9.2D-01, 4.9D-01, 1.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.509295 2 C s 14 -10.194311 1 C s
218 8.044073 8 C px 184 7.637978 7 C s
126 -6.598669 5 C s 300 -6.609272 11 C s
304 6.282217 11 C s 190 4.997157 7 C py
131 4.889431 5 C px 188 -4.784887 7 C s
Vector 161 Occ=0.000000D+00 E= 7.014532D-01
MO Center= 7.9D-01, 7.0D-01, 2.2D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.744465 8 C s 155 -4.721800 6 C s
126 4.122312 5 C s 450 -3.925430 21 H s
131 3.703390 5 C px 10 -3.519095 1 C s
39 3.315050 2 C s 271 -3.016001 10 C s
103 -2.539942 4 O py 185 -2.422457 7 C px
Vector 162 Occ=0.000000D+00 E= 7.067400D-01
MO Center= 9.6D-01, -1.9D-01, 3.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 16.872492 11 C s 271 -9.693165 10 C s
184 -9.490768 7 C s 362 -9.449421 13 O s
242 9.210374 9 C s 277 -6.119637 10 C py
450 6.036617 21 H s 190 -5.270462 7 C py
188 4.453911 7 C s 296 -4.416238 11 C s
Vector 163 Occ=0.000000D+00 E= 7.164388D-01
MO Center= 1.3D+00, -3.1D-02, 1.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 17.933227 8 C s 160 -14.657458 6 C px
188 14.204082 7 C s 213 -10.549824 8 C s
304 -10.485663 11 C s 130 -9.609703 5 C s
300 -9.498596 11 C s 276 -8.915629 10 C px
218 -8.325600 8 C px 159 -8.011572 6 C s
Vector 164 Occ=0.000000D+00 E= 7.225854D-01
MO Center= 9.6D-02, 1.8D-01, -4.5D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.999041 2 C s 271 4.909079 10 C s
126 4.806703 5 C s 155 -4.752016 6 C s
131 4.612447 5 C px 362 4.617344 13 O s
450 -3.719230 21 H s 184 3.546415 7 C s
14 3.473055 1 C s 217 3.377481 8 C s
Vector 165 Occ=0.000000D+00 E= 7.403624D-01
MO Center= -2.7D-01, 8.7D-02, 2.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.355058 1 C s 304 -8.775004 11 C s
43 -8.178715 2 C s 188 7.571409 7 C s
271 6.971897 10 C s 217 5.455152 8 C s
10 -5.134440 1 C s 160 -4.817037 6 C px
242 -4.556748 9 C s 362 4.228910 13 O s
Vector 166 Occ=0.000000D+00 E= 7.492416D-01
MO Center= 6.4D-01, -1.0D-01, 1.8D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.671688 2 C s 131 7.434555 5 C px
271 -5.173678 10 C s 155 5.059415 6 C s
217 4.887300 8 C s 10 -4.805311 1 C s
14 4.706986 1 C s 242 -4.471026 9 C s
130 -4.379835 5 C s 301 3.968608 11 C px
Vector 167 Occ=0.000000D+00 E= 7.541679D-01
MO Center= 1.1D+00, -4.7D-02, 2.6D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.211670 1 C s 43 -8.434640 2 C s
450 5.151820 21 H s 217 -5.098879 8 C s
271 -4.827778 10 C s 160 4.377048 6 C px
188 -4.074318 7 C s 300 3.244968 11 C s
44 2.953849 2 C px 130 2.813671 5 C s
Vector 168 Occ=0.000000D+00 E= 7.633897D-01
MO Center= 5.0D-01, -8.7D-01, 2.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
302 7.578297 11 C py 304 -7.340469 11 C s
184 -7.039169 7 C s 14 -6.869280 1 C s
188 6.651992 7 C s 272 5.885281 10 C px
273 5.901275 10 C py 243 5.309988 9 C px
213 5.122570 8 C s 215 4.597077 8 C py
Vector 169 Occ=0.000000D+00 E= 7.724240D-01
MO Center= -6.3D-01, 1.8D-01, 1.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 20.197178 8 C s 159 -13.771383 6 C s
10 -13.266357 1 C s 160 -12.655296 6 C px
190 9.631974 7 C py 39 9.215346 2 C s
304 8.583571 11 C s 218 -7.693167 8 C px
189 -7.407898 7 C px 219 7.274748 8 C py
Vector 170 Occ=0.000000D+00 E= 7.816500D-01
MO Center= -6.3D-01, 3.9D-01, 1.1D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.859727 5 C s 188 8.687943 7 C s
242 7.724144 9 C s 304 -7.539793 11 C s
271 -7.453877 10 C s 276 -5.433264 10 C px
132 -5.274915 5 C py 213 -4.977268 8 C s
190 -4.834357 7 C py 160 -4.242731 6 C px
Vector 171 Occ=0.000000D+00 E= 7.973330D-01
MO Center= 1.3D+00, 7.6D-01, 3.0D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 12.045726 5 C s 242 11.023916 9 C s
159 10.940177 6 C s 271 -9.585182 10 C s
155 -9.046545 6 C s 304 -8.984293 11 C s
188 8.833880 7 C s 184 8.301458 7 C s
217 -7.676975 8 C s 190 -6.984390 7 C py
Vector 172 Occ=0.000000D+00 E= 8.002398D-01
MO Center= 1.1D+00, 3.3D-01, 1.8D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 8.941620 6 C s 126 -7.498246 5 C s
14 6.106129 1 C s 271 5.777496 10 C s
300 -4.969334 11 C s 247 4.617427 9 C px
39 4.120227 2 C s 184 -3.961885 7 C s
277 3.860452 10 C py 44 3.754560 2 C px
Vector 173 Occ=0.000000D+00 E= 8.212313D-01
MO Center= 6.0D-01, 5.6D-01, 2.0D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 17.742910 8 C s 126 13.051357 5 C s
160 -10.549397 6 C px 159 -10.245891 6 C s
101 -9.003869 4 O s 39 8.362916 2 C s
189 -7.860500 7 C px 271 -7.283416 10 C s
10 -6.928678 1 C s 128 5.868935 5 C py
Vector 174 Occ=0.000000D+00 E= 8.398964D-01
MO Center= -6.0D-01, 9.7D-02, 5.3D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.172022 4 O s 271 -8.795369 10 C s
217 6.484185 8 C s 39 -6.367441 2 C s
10 5.881997 1 C s 160 -4.387096 6 C px
127 4.108745 5 C px 41 4.043208 2 C py
68 -3.843072 3 O s 185 3.698400 7 C px
Vector 175 Occ=0.000000D+00 E= 8.600112D-01
MO Center= -1.1D+00, 1.0D-01, 3.4D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.146714 2 C s 14 -5.796080 1 C s
271 4.048272 10 C s 300 -3.811415 11 C s
242 -3.783623 9 C s 217 -3.660501 8 C s
301 -3.151273 11 C px 450 -2.964902 21 H s
39 2.814826 2 C s 272 2.635399 10 C px
Vector 176 Occ=0.000000D+00 E= 8.665681D-01
MO Center= -2.5D-01, -1.2D-01, 1.3D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 14.461572 8 C s 188 13.166215 7 C s
304 -10.841060 11 C s 160 -9.061007 6 C px
362 8.518119 13 O s 39 -8.436420 2 C s
10 7.908640 1 C s 43 -7.327007 2 C s
301 6.182890 11 C px 300 -5.373908 11 C s
Vector 177 Occ=0.000000D+00 E= 8.772424D-01
MO Center= -1.5D+00, -1.5D-01, -2.0D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.205402 2 C s 14 -7.029134 1 C s
362 -5.679417 13 O s 101 -5.495398 4 O s
450 5.385576 21 H s 10 4.717664 1 C s
131 4.702259 5 C px 104 3.483233 4 O pz
39 3.385138 2 C s 40 3.038485 2 C px
Vector 178 Occ=0.000000D+00 E= 8.882176D-01
MO Center= -1.2D+00, 3.9D-01, -7.1D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 -7.653852 10 C px 128 7.200586 5 C py
217 6.468416 8 C s 155 -5.894153 6 C s
242 4.881337 9 C s 159 -4.471749 6 C s
160 -3.878732 6 C px 184 3.596968 7 C s
333 -3.607459 12 O s 190 3.522794 7 C py
Vector 179 Occ=0.000000D+00 E= 8.900129D-01
MO Center= 3.6D-01, -5.3D-01, 2.1D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.822245 6 C s 217 -5.655655 8 C s
128 -4.917796 5 C py 271 4.461012 10 C s
159 4.258581 6 C s 10 4.037604 1 C s
304 -4.041080 11 C s 160 3.909889 6 C px
14 3.889406 1 C s 242 -3.824980 9 C s
Vector 180 Occ=0.000000D+00 E= 8.976337D-01
MO Center= 5.6D-01, 2.4D-01, 9.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 13.485871 10 C s 155 -8.080935 6 C s
300 -7.604638 11 C s 126 5.475548 5 C s
242 -5.060680 9 C s 243 4.926281 9 C px
301 -4.804385 11 C px 273 -4.611988 10 C py
131 -4.258775 5 C px 186 -3.884639 7 C py
Vector 181 Occ=0.000000D+00 E= 9.366757D-01
MO Center= 1.6D-01, 2.2D-01, 1.7D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 10.959771 8 C s 271 8.829687 10 C s
155 -7.987181 6 C s 14 7.111878 1 C s
39 -6.545886 2 C s 43 -6.425916 2 C s
188 6.395269 7 C s 160 -6.016575 6 C px
128 5.738140 5 C py 159 -5.166955 6 C s
Vector 182 Occ=0.000000D+00 E= 9.548198D-01
MO Center= -5.8D-01, -1.1D-01, 9.8D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 5.674880 5 C px 217 5.699293 8 C s
188 5.423311 7 C s 160 -4.868202 6 C px
43 4.111233 2 C s 304 -3.942501 11 C s
101 -3.716275 4 O s 130 -3.708656 5 C s
276 -3.520375 10 C px 272 -3.464024 10 C px
Vector 183 Occ=0.000000D+00 E= 9.589181D-01
MO Center= -6.5D-02, 3.1D-01, -3.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.248659 4 O s 242 -5.848782 9 C s
272 5.270627 10 C px 14 5.087617 1 C s
243 4.732719 9 C px 156 -4.385782 6 C px
214 -3.936682 8 C px 128 -3.829583 5 C py
39 -3.776390 2 C s 44 3.372345 2 C px
Vector 184 Occ=0.000000D+00 E= 9.680110D-01
MO Center= -4.0D-01, 6.1D-01, 2.8D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
273 7.774178 10 C py 127 -7.064197 5 C px
271 6.586048 10 C s 126 -6.469957 5 C s
128 5.778727 5 C py 272 -5.546039 10 C px
101 -4.041417 4 O s 362 3.885364 13 O s
188 -3.813818 7 C s 304 3.816192 11 C s
Vector 185 Occ=0.000000D+00 E= 9.806123D-01
MO Center= 9.6D-01, 2.0D-01, 2.4D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -5.672664 9 C s 126 5.273546 5 C s
272 4.809367 10 C px 188 4.218228 7 C s
213 4.054959 8 C s 243 3.471773 9 C px
217 3.376335 8 C s 101 -3.331577 4 O s
304 -3.269581 11 C s 214 -2.824554 8 C px
Vector 186 Occ=0.000000D+00 E= 9.858736D-01
MO Center= -4.2D-01, 7.3D-01, 8.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 11.812918 5 C s 242 -7.507876 9 C s
43 -7.247305 2 C s 272 6.965775 10 C px
14 6.108396 1 C s 128 -6.088556 5 C py
271 -5.255823 10 C s 156 -4.980096 6 C px
217 4.964860 8 C s 160 -4.288268 6 C px
Vector 187 Occ=0.000000D+00 E= 1.013794D+00
MO Center= 1.2D-01, -5.0D-01, 1.9D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 10.709497 10 C px 128 -6.681449 5 C py
188 6.591076 7 C s 301 -6.452509 11 C px
126 6.345173 5 C s 101 -6.118004 4 O s
362 -5.643355 13 O s 243 5.278104 9 C px
242 -5.209005 9 C s 304 -5.020299 11 C s
Vector 188 Occ=0.000000D+00 E= 1.024237D+00
MO Center= -1.4D+00, 1.5D-01, 2.1D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.474097 2 C s 14 -7.079338 1 C s
39 5.472464 2 C s 217 -4.292492 8 C s
159 4.161062 6 C s 101 -4.006667 4 O s
300 3.877657 11 C s 190 -3.850277 7 C py
126 3.795748 5 C s 10 -3.741224 1 C s
Vector 189 Occ=0.000000D+00 E= 1.026582D+00
MO Center= 5.6D-01, -4.8D-02, 2.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.666640 7 C s 242 4.836811 9 C s
213 -4.694259 8 C s 271 -4.441564 10 C s
300 4.307863 11 C s 155 -3.998562 6 C s
214 3.799113 8 C px 186 -3.532161 7 C py
273 3.204790 10 C py 243 -3.061702 9 C px
Vector 190 Occ=0.000000D+00 E= 1.033413D+00
MO Center= -2.1D-01, -4.2D-02, 3.3D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 10.592892 7 C s 271 -10.467852 10 C s
155 -7.951531 6 C s 242 7.534780 9 C s
213 -7.165763 8 C s 300 6.652742 11 C s
43 5.549204 2 C s 186 -5.557133 7 C py
304 4.600254 11 C s 157 4.521901 6 C py
Vector 191 Occ=0.000000D+00 E= 1.034077D+00
MO Center= -1.1D-01, 1.9D-01, 1.3D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 12.914949 5 C s 271 -10.165059 10 C s
272 9.251209 10 C px 128 -8.472442 5 C py
273 -5.929912 10 C py 242 -3.559955 9 C s
156 -3.446961 6 C px 304 3.246774 11 C s
217 -3.227726 8 C s 101 -3.123229 4 O s
Vector 192 Occ=0.000000D+00 E= 1.062360D+00
MO Center= 7.5D-01, 2.7D-01, 3.8D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.199696 5 C s 39 3.087112 2 C s
155 -2.717760 6 C s 271 -2.476852 10 C s
97 -2.412334 4 O s 131 1.919931 5 C px
273 -1.891351 10 C py 129 -1.878296 5 C pz
158 1.690649 6 C pz 184 1.565875 7 C s
Vector 193 Occ=0.000000D+00 E= 1.065355D+00
MO Center= 9.3D-01, -5.2D-01, 8.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 4.925570 11 C s 271 -4.522787 10 C s
101 4.415639 4 O s 126 -4.418122 5 C s
217 -3.629214 8 C s 333 -2.934333 12 O s
188 -2.184025 7 C s 243 -2.165969 9 C px
362 -2.166478 13 O s 242 2.112489 9 C s
Vector 194 Occ=0.000000D+00 E= 1.079757D+00
MO Center= -7.4D-01, -2.5D-01, 1.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 5.746493 5 C px 272 -3.836976 10 C px
271 -3.557242 10 C s 155 3.309407 6 C s
213 3.312224 8 C s 44 3.150459 2 C px
160 -2.587325 6 C px 243 -2.594490 9 C px
14 2.551555 1 C s 103 -2.530994 4 O py
Vector 195 Occ=0.000000D+00 E= 1.088559D+00
MO Center= 7.6D-01, 4.5D-01, 2.4D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -8.801367 2 C s 14 8.557409 1 C s
242 6.371465 9 C s 271 -5.891704 10 C s
126 5.066149 5 C s 304 -4.947922 11 C s
44 4.363899 2 C px 184 3.060802 7 C s
188 2.926627 7 C s 358 -2.829184 13 O s
Vector 196 Occ=0.000000D+00 E= 1.093311D+00
MO Center= 1.7D-01, -9.3D-01, -8.9D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 13.578353 8 C s 242 -11.682482 9 C s
159 -9.731403 6 C s 300 9.644275 11 C s
272 7.340595 10 C px 160 -6.641920 6 C px
189 -6.115862 7 C px 273 4.527009 10 C py
219 4.456148 8 C py 190 4.001923 7 C py
Vector 197 Occ=0.000000D+00 E= 1.100236D+00
MO Center= 4.9D-01, 6.1D-01, -7.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 12.668418 5 C s 155 -9.131806 6 C s
184 7.519172 7 C s 213 -6.102273 8 C s
271 -5.811110 10 C s 43 -4.541227 2 C s
14 4.464872 1 C s 127 3.812911 5 C px
273 -3.600123 10 C py 217 3.485062 8 C s
Vector 198 Occ=0.000000D+00 E= 1.109268D+00
MO Center= -4.3D-01, 8.1D-01, -3.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.781349 5 C s 72 -5.302429 3 O s
271 -4.957165 10 C s 217 -3.338533 8 C s
184 3.291753 7 C s 44 2.890093 2 C px
242 2.812343 9 C s 39 2.751917 2 C s
14 2.716868 1 C s 159 2.647816 6 C s
Vector 199 Occ=0.000000D+00 E= 1.116135D+00
MO Center= -1.3D+00, 6.9D-01, -5.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.095758 8 C s 159 -5.523513 6 C s
304 5.096204 11 C s 273 4.829825 10 C py
126 -4.492526 5 C s 127 -4.369603 5 C px
189 -3.821273 7 C px 188 -3.728671 7 C s
72 -3.686080 3 O s 219 3.505976 8 C py
Vector 200 Occ=0.000000D+00 E= 1.120751D+00
MO Center= 3.9D-01, 1.9D-01, 3.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 14.616116 5 C s 273 -9.746547 10 C py
127 8.702942 5 C px 300 -8.553462 11 C s
271 -8.308240 10 C s 43 -8.183145 2 C s
14 6.717761 1 C s 155 -5.870713 6 C s
157 4.085082 6 C py 189 2.998329 7 C px
Vector 201 Occ=0.000000D+00 E= 1.132379D+00
MO Center= -2.5D-01, 3.1D-01, 5.8D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -21.465731 9 C s 213 20.174752 8 C s
184 -18.949802 7 C s 155 17.406607 6 C s
271 14.021247 10 C s 126 -10.102767 5 C s
214 -9.758717 8 C px 186 8.187458 7 C py
244 -7.966571 9 C py 127 -7.911149 5 C px
Vector 202 Occ=0.000000D+00 E= 1.141203D+00
MO Center= -6.6D-01, 1.1D+00, -4.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.607579 7 C s 155 -6.932837 6 C s
10 -6.347624 1 C s 126 6.338272 5 C s
271 -5.322042 10 C s 213 -5.064187 8 C s
188 4.480778 7 C s 242 4.181601 9 C s
130 -3.718704 5 C s 131 3.735650 5 C px
Vector 203 Occ=0.000000D+00 E= 1.145041D+00
MO Center= -2.1D-01, -1.3D+00, -1.3D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -12.401755 9 C s 184 -12.250804 7 C s
155 11.879840 6 C s 213 11.680823 8 C s
214 -5.633831 8 C px 272 5.523193 10 C px
186 5.267608 7 C py 271 5.284335 10 C s
126 -3.986673 5 C s 244 -3.731722 9 C py
Vector 204 Occ=0.000000D+00 E= 1.151198D+00
MO Center= -2.2D-01, -7.9D-01, 5.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 9.440517 13 O s 304 9.239538 11 C s
159 -8.048599 6 C s 217 8.068401 8 C s
188 -5.146282 7 C s 272 -5.057399 10 C px
126 -4.939986 5 C s 271 4.828192 10 C s
219 4.292614 8 C py 184 -4.153088 7 C s
Vector 205 Occ=0.000000D+00 E= 1.162932D+00
MO Center= 3.3D-01, -2.4D-01, -7.6D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 12.939684 11 C s 155 -10.574826 6 C s
213 -10.256613 8 C s 271 -8.701883 10 C s
242 6.737916 9 C s 126 6.362486 5 C s
184 5.264906 7 C s 358 -5.139872 13 O s
214 5.048662 8 C px 43 4.368231 2 C s
Vector 206 Occ=0.000000D+00 E= 1.170699D+00
MO Center= -1.5D+00, 5.6D-01, -1.5D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.991445 5 C s 242 12.479752 9 C s
155 -11.636659 6 C s 213 -11.188093 8 C s
271 -7.033395 10 C s 217 6.827742 8 C s
244 5.428178 9 C py 184 5.272399 7 C s
39 5.187538 2 C s 160 -4.938689 6 C px
Vector 207 Occ=0.000000D+00 E= 1.175543D+00
MO Center= 1.3D-01, -1.7D+00, -1.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 9.835471 6 C s 184 -7.426257 7 C s
213 6.920758 8 C s 271 6.465393 10 C s
217 5.687512 8 C s 333 -5.647705 12 O s
242 -5.420805 9 C s 305 5.057989 11 C px
362 4.606085 13 O s 159 -4.042386 6 C s
Vector 208 Occ=0.000000D+00 E= 1.188083D+00
MO Center= -2.7D-01, -6.6D-01, -1.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 15.972544 6 C s 242 -13.487124 9 C s
126 -13.289261 5 C s 213 12.915334 8 C s
184 -12.286727 7 C s 271 10.717289 10 C s
157 -6.829816 6 C py 186 6.693225 7 C py
214 -5.673048 8 C px 188 -5.624375 7 C s
Vector 209 Occ=0.000000D+00 E= 1.197757D+00
MO Center= 3.6D-01, -7.1D-01, -2.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 21.923776 9 C s 155 -19.530820 6 C s
184 17.774735 7 C s 271 -15.594902 10 C s
213 -11.088593 8 C s 126 9.786567 5 C s
127 8.700648 5 C px 272 -8.033286 10 C px
243 -7.915261 9 C px 273 -7.491360 10 C py
Vector 210 Occ=0.000000D+00 E= 1.200228D+00
MO Center= 5.9D-01, -3.2D-01, -8.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 8.504449 8 C s 271 -4.313176 10 C s
215 -3.404846 8 C py 156 -2.958963 6 C px
155 2.795332 6 C s 242 -2.735843 9 C s
272 2.724720 10 C px 214 -2.605783 8 C px
128 -2.585232 5 C py 39 -2.548367 2 C s
Vector 211 Occ=0.000000D+00 E= 1.206546D+00
MO Center= 1.2D-01, -5.2D-01, -8.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 12.221499 9 C s 155 -10.608396 6 C s
272 -6.386296 10 C px 271 5.177746 10 C s
128 4.980367 5 C py 304 4.868699 11 C s
126 4.723730 5 C s 14 4.250724 1 C s
273 -4.008644 10 C py 39 3.872308 2 C s
Vector 212 Occ=0.000000D+00 E= 1.219640D+00
MO Center= -1.7D+00, 7.8D-01, -2.7D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.087318 1 C s 43 -12.771565 2 C s
217 8.231530 8 C s 184 5.358735 7 C s
271 -5.299098 10 C s 39 4.605204 2 C s
68 -4.446053 3 O s 159 -4.396462 6 C s
126 4.308506 5 C s 10 4.226871 1 C s
Vector 213 Occ=0.000000D+00 E= 1.227500D+00
MO Center= 7.3D-01, 4.8D-01, 1.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 24.281339 5 C s 213 -23.847576 8 C s
184 18.466945 7 C s 273 -10.576171 10 C py
242 8.926570 9 C s 271 -8.814739 10 C s
214 8.661217 8 C px 186 -8.541496 7 C py
244 8.034550 9 C py 10 -6.024367 1 C s
Vector 214 Occ=0.000000D+00 E= 1.233992D+00
MO Center= -1.0D+00, 8.0D-01, 7.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 17.760316 5 C s 213 -13.837971 8 C s
242 10.980834 9 C s 271 -9.975173 10 C s
14 7.742092 1 C s 155 -7.329838 6 C s
184 6.681760 7 C s 273 -6.057569 10 C py
127 5.685344 5 C px 157 5.106130 6 C py
Vector 215 Occ=0.000000D+00 E= 1.236219D+00
MO Center= 1.1D-01, 9.6D-02, -1.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 22.359366 10 C s 184 -19.160856 7 C s
155 16.392728 6 C s 213 14.194877 8 C s
126 -12.505345 5 C s 242 -11.264268 9 C s
300 -7.373753 11 C s 214 -6.940759 8 C px
14 6.903671 1 C s 185 5.801794 7 C px
Vector 216 Occ=0.000000D+00 E= 1.249023D+00
MO Center= -3.4D-01, 2.4D-01, -1.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 16.889676 5 C s 273 -13.909391 10 C py
300 -12.484105 11 C s 155 -8.570938 6 C s
213 -8.602630 8 C s 127 8.174790 5 C px
184 7.456776 7 C s 39 -7.182860 2 C s
242 6.728439 9 C s 302 -6.386254 11 C py
Vector 217 Occ=0.000000D+00 E= 1.269671D+00
MO Center= -2.3D-01, 4.6D-02, 3.0D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -6.041830 8 C s 213 5.628893 8 C s
159 4.606680 6 C s 450 -4.218684 21 H s
156 -4.110528 6 C px 126 3.785244 5 C s
185 -3.712476 7 C px 128 -3.450413 5 C py
304 -3.336133 11 C s 190 -2.958667 7 C py
Vector 218 Occ=0.000000D+00 E= 1.272523D+00
MO Center= 3.8D-01, 5.4D-01, 1.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 11.071366 7 C s 155 -7.788215 6 C s
271 -7.752638 10 C s 14 6.523241 1 C s
10 6.187004 1 C s 188 -5.878414 7 C s
156 -4.600858 6 C px 304 4.304695 11 C s
243 -4.135235 9 C px 127 4.073032 5 C px
Vector 219 Occ=0.000000D+00 E= 1.285066D+00
MO Center= 2.9D-01, 5.0D-01, 3.0D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 8.453792 9 C s 14 8.358445 1 C s
155 -5.459598 6 C s 44 4.959209 2 C px
215 4.787636 8 C py 43 -4.646873 2 C s
185 -3.760718 7 C px 217 -3.644329 8 C s
127 3.472320 5 C px 213 -3.461028 8 C s
Vector 220 Occ=0.000000D+00 E= 1.300242D+00
MO Center= 8.8D-02, -4.6D-01, 3.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 14.516998 7 C s 304 -12.190240 11 C s
271 11.661851 10 C s 184 -10.228669 7 C s
213 7.316920 8 C s 277 -7.026299 10 C py
128 6.279093 5 C py 219 -5.757146 8 C py
246 -5.779676 9 C s 97 -5.542924 4 O s
Vector 221 Occ=0.000000D+00 E= 1.301963D+00
MO Center= 8.3D-01, 3.8D-01, 7.1D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 11.105439 5 C s 271 -9.175344 10 C s
213 -7.605874 8 C s 39 -7.531393 2 C s
215 7.323067 8 C py 244 6.945229 9 C py
188 6.615175 7 C s 242 5.867285 9 C s
272 5.497362 10 C px 304 -5.442534 11 C s
Vector 222 Occ=0.000000D+00 E= 1.318748D+00
MO Center= 6.3D-01, -5.8D-01, 1.4D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 19.310029 5 C s 271 -16.160481 10 C s
300 -15.170451 11 C s 242 9.871596 9 C s
217 -9.686320 8 C s 159 9.139926 6 C s
273 -8.120615 10 C py 14 -6.560809 1 C s
329 6.331727 12 O s 189 5.793615 7 C px
Vector 223 Occ=0.000000D+00 E= 1.324266D+00
MO Center= 6.2D-01, 4.7D-01, 2.4D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 15.302503 5 C s 217 -7.211248 8 C s
271 -6.978751 10 C s 128 -5.254867 5 C py
101 -4.911256 4 O s 159 4.527289 6 C s
10 -4.021402 1 C s 329 -3.761036 12 O s
122 -3.692820 5 C s 273 -3.649406 10 C py
Vector 224 Occ=0.000000D+00 E= 1.333908D+00
MO Center= 8.7D-01, 6.5D-01, 2.8D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 12.149890 6 C s 184 -10.633308 7 C s
213 8.508732 8 C s 43 -6.408046 2 C s
14 6.306724 1 C s 39 -5.844265 2 C s
127 -5.333354 5 C px 128 -4.695902 5 C py
186 4.074289 7 C py 157 -3.609759 6 C py
Vector 225 Occ=0.000000D+00 E= 1.337238D+00
MO Center= 1.5D-01, 2.2D-01, 1.8D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -17.147286 10 C s 126 15.742500 5 C s
127 14.764601 5 C px 184 14.796564 7 C s
155 -11.785107 6 C s 213 -11.460011 8 C s
273 -11.414053 10 C py 39 7.674963 2 C s
97 7.032838 4 O s 156 -6.584945 6 C px
Vector 226 Occ=0.000000D+00 E= 1.353017D+00
MO Center= -1.0D+00, 5.3D-01, -8.6D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 6.965564 10 C s 39 -5.474313 2 C s
127 -4.955653 5 C px 217 -4.663723 8 C s
159 4.124710 6 C s 126 -3.942843 5 C s
131 -3.848276 5 C px 304 -3.812101 11 C s
157 -3.276008 6 C py 160 3.252552 6 C px
Vector 227 Occ=0.000000D+00 E= 1.356303D+00
MO Center= 1.1D+00, 6.3D-01, 2.1D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.856706 7 C s 188 -5.525388 7 C s
304 5.398427 11 C s 271 -5.116594 10 C s
242 -4.493483 9 C s 213 4.375700 8 C s
244 -4.254799 9 C py 215 -3.987944 8 C py
243 -3.743098 9 C px 97 -3.505856 4 O s
Vector 228 Occ=0.000000D+00 E= 1.364715D+00
MO Center= 1.1D+00, 4.9D-01, 3.1D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 10.956570 8 C s 242 -10.983778 9 C s
155 -7.351828 6 C s 14 -6.118903 1 C s
10 -4.988864 1 C s 300 5.005091 11 C s
43 4.911951 2 C s 39 -4.777229 2 C s
244 -4.190275 9 C py 101 3.986250 4 O s
Vector 229 Occ=0.000000D+00 E= 1.371198D+00
MO Center= 6.8D-01, 5.6D-01, 1.5D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 9.117261 10 C s 155 -6.901554 6 C s
156 -5.355054 6 C px 184 5.220590 7 C s
300 -5.239247 11 C s 185 -4.688404 7 C px
39 4.518380 2 C s 217 -4.379256 8 C s
159 3.602663 6 C s 242 -3.479105 9 C s
Vector 230 Occ=0.000000D+00 E= 1.382075D+00
MO Center= 8.1D-01, 1.3D-01, 1.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -10.177737 7 C s 215 -9.971785 8 C py
213 9.890230 8 C s 185 9.632842 7 C px
156 9.295231 6 C px 244 -8.276907 9 C py
273 7.976994 10 C py 242 -7.870976 9 C s
217 7.533405 8 C s 159 -6.483692 6 C s
Vector 231 Occ=0.000000D+00 E= 1.398789D+00
MO Center= 5.6D-01, 1.5D-01, 1.6D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 19.175821 10 C s 242 -14.759692 9 C s
155 -12.769605 6 C s 126 7.560552 5 C s
273 6.743320 10 C py 243 6.288026 9 C px
217 -6.161203 8 C s 128 5.637851 5 C py
101 -5.493830 4 O s 188 -5.051616 7 C s
Vector 232 Occ=0.000000D+00 E= 1.406065D+00
MO Center= 2.0D-01, -1.4D-01, 1.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.325436 7 C s 39 -6.543968 2 C s
271 6.053940 10 C s 242 -5.445285 9 C s
272 5.137444 10 C px 128 -4.702874 5 C py
188 -4.642994 7 C s 217 -4.124750 8 C s
248 3.645656 9 C py 14 3.505886 1 C s
Vector 233 Occ=0.000000D+00 E= 1.415995D+00
MO Center= -5.4D-01, 9.7D-01, -4.2D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 13.313118 8 C s 155 11.773044 6 C s
242 -11.198847 9 C s 39 9.638832 2 C s
184 -7.821873 7 C s 186 6.315893 7 C py
128 -5.950807 5 C py 272 5.212809 10 C px
214 -5.090250 8 C px 157 -4.683408 6 C py
Vector 234 Occ=0.000000D+00 E= 1.422045D+00
MO Center= 3.9D-01, 2.2D-02, 6.7D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 12.650218 8 C s 126 11.380175 5 C s
184 -10.801919 7 C s 242 -10.544456 9 C s
214 -5.330714 8 C px 272 3.801927 10 C px
127 3.539166 5 C px 97 3.513041 4 O s
14 -3.438217 1 C s 273 -3.375530 10 C py
Vector 235 Occ=0.000000D+00 E= 1.429463D+00
MO Center= -1.4D+00, 7.5D-01, -1.6D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 7.408817 8 C s 271 -7.201925 10 C s
272 -5.649395 10 C px 10 5.424061 1 C s
126 5.390243 5 C s 14 4.456125 1 C s
184 -4.235722 7 C s 243 -3.660882 9 C px
358 3.263671 13 O s 301 3.102102 11 C px
Vector 236 Occ=0.000000D+00 E= 1.433111D+00
MO Center= -1.4D+00, 5.0D-01, 2.5D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 8.692691 8 C s 271 -6.893384 10 C s
184 -6.765350 7 C s 217 -6.121016 8 C s
273 -5.326320 10 C py 242 4.935467 9 C s
215 4.693747 8 C py 128 -4.641164 5 C py
127 4.614299 5 C px 97 4.304020 4 O s
Vector 237 Occ=0.000000D+00 E= 1.440870D+00
MO Center= 6.7D-01, 4.0D-01, 1.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.458679 6 C s 184 -7.995174 7 C s
218 -5.609094 8 C px 185 4.758318 7 C px
156 4.495602 6 C px 242 -4.413493 9 C s
213 -3.962287 8 C s 43 -3.891355 2 C s
430 3.532772 19 H s 214 -3.052458 8 C px
Vector 238 Occ=0.000000D+00 E= 1.447562D+00
MO Center= -8.1D-01, 4.1D-01, 1.5D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 11.618127 8 C s 242 -10.095075 9 C s
43 -8.816121 2 C s 14 8.531308 1 C s
39 -8.528248 2 C s 271 7.551677 10 C s
213 6.757423 8 C s 159 -6.669391 6 C s
300 -6.496531 11 C s 272 5.703677 10 C px
Vector 239 Occ=0.000000D+00 E= 1.453152D+00
MO Center= -1.2D+00, 6.8D-01, 9.5D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -7.050521 9 C s 43 6.736465 2 C s
300 -6.426391 11 C s 39 5.799355 2 C s
14 -5.280487 1 C s 272 5.192188 10 C px
10 -4.946256 1 C s 127 4.904467 5 C px
68 3.202248 3 O s 131 3.201559 5 C px
Vector 240 Occ=0.000000D+00 E= 1.465421D+00
MO Center= -1.7D+00, 7.8D-01, -9.6D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 6.659182 10 C s 68 6.245396 3 O s
40 -4.227252 2 C px 6 -4.196693 1 C s
304 4.154040 11 C s 242 -3.767935 9 C s
215 -3.719484 8 C py 10 3.610562 1 C s
14 -3.602914 1 C s 29 -3.428067 1 C dzz
Vector 241 Occ=0.000000D+00 E= 1.478844D+00
MO Center= 1.8D-01, 3.6D-01, 1.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.933678 7 C s 128 6.864476 5 C py
126 6.733112 5 C s 242 -6.451284 9 C s
39 5.524039 2 C s 271 5.469446 10 C s
215 -5.028058 8 C py 157 4.483956 6 C py
156 4.252274 6 C px 68 -3.916593 3 O s
Vector 242 Occ=0.000000D+00 E= 1.514538D+00
MO Center= 3.8D-01, 6.7D-01, 1.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 25.654190 5 C s 271 -22.995821 10 C s
155 -20.964981 6 C s 242 14.273444 9 C s
184 10.404850 7 C s 304 -9.159170 11 C s
213 -9.030718 8 C s 159 8.408836 6 C s
188 8.210590 7 C s 190 -7.952874 7 C py
Vector 243 Occ=0.000000D+00 E= 1.517253D+00
MO Center= 5.1D-02, 5.6D-01, -4.4D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 14.646975 5 C s 271 -13.287125 10 C s
300 11.538371 11 C s 39 10.551198 2 C s
14 -9.672971 1 C s 155 -9.309353 6 C s
242 9.213533 9 C s 43 7.290652 2 C s
101 -7.052689 4 O s 10 -5.941405 1 C s
Vector 244 Occ=0.000000D+00 E= 1.521622D+00
MO Center= 8.3D-01, 1.2D+00, 3.6D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 14.207109 5 C s 155 -13.862982 6 C s
184 13.544795 7 C s 213 -11.481468 8 C s
271 -10.549119 10 C s 272 6.716429 10 C px
128 -5.996765 5 C py 131 -4.349066 5 C px
185 -4.168348 7 C px 156 -4.043174 6 C px
Vector 245 Occ=0.000000D+00 E= 1.542176D+00
MO Center= 2.7D-01, -2.9D-01, 6.8D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 19.369913 5 C s 271 -12.507693 10 C s
300 9.451164 11 C s 128 -7.422376 5 C py
273 -7.445865 10 C py 272 6.565384 10 C px
362 -6.343984 13 O s 10 -5.245266 1 C s
301 -5.137391 11 C px 329 5.112437 12 O s
Vector 246 Occ=0.000000D+00 E= 1.551477D+00
MO Center= -2.9D-01, -1.0D-01, -1.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 20.869009 5 C s 271 -17.980215 10 C s
242 15.269788 9 C s 155 -12.007382 6 C s
127 11.224704 5 C px 273 -11.193047 10 C py
213 -10.386108 8 C s 184 10.151443 7 C s
10 7.818754 1 C s 157 4.814975 6 C py
Vector 247 Occ=0.000000D+00 E= 1.556523D+00
MO Center= 7.0D-02, 8.1D-01, 7.8D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.628688 5 C s 188 9.242789 7 C s
271 -8.570616 10 C s 272 8.199746 10 C px
304 -8.165166 11 C s 14 -7.530889 1 C s
39 7.252053 2 C s 10 -7.146905 1 C s
184 -6.540495 7 C s 128 -5.509463 5 C py
Vector 248 Occ=0.000000D+00 E= 1.562406D+00
MO Center= -9.3D-01, 3.2D-01, 5.4D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.271730 1 C s 217 10.880597 8 C s
43 -10.214861 2 C s 272 8.396483 10 C px
128 -7.937110 5 C py 155 7.646731 6 C s
160 -6.912560 6 C px 159 -6.803607 6 C s
271 -6.277055 10 C s 131 4.654906 5 C px
Vector 249 Occ=0.000000D+00 E= 1.585484D+00
MO Center= 6.9D-01, -4.4D-01, 1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 16.449650 9 C s 217 15.895473 8 C s
213 -11.408748 8 C s 159 -11.182466 6 C s
273 11.167334 10 C py 160 -9.849017 6 C px
184 8.809032 7 C s 128 8.322113 5 C py
272 -8.065757 10 C px 14 -6.948472 1 C s
Vector 250 Occ=0.000000D+00 E= 1.602062D+00
MO Center= -1.3D+00, 1.8D-01, 7.9D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 12.563009 10 C px 128 -10.955078 5 C py
126 10.306724 5 C s 14 -8.997321 1 C s
39 -6.704259 2 C s 271 -6.723635 10 C s
242 -6.379778 9 C s 43 6.207691 2 C s
243 6.013299 9 C px 273 -5.992437 10 C py
Vector 251 Occ=0.000000D+00 E= 1.627338D+00
MO Center= -7.6D-01, -2.9D-02, -1.5D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 18.248192 6 C s 126 -14.871174 5 C s
184 -13.232501 7 C s 242 -12.332551 9 C s
213 10.422913 8 C s 10 9.102429 1 C s
271 8.453453 10 C s 127 -8.356915 5 C px
97 -7.890020 4 O s 272 6.688668 10 C px
Vector 252 Occ=0.000000D+00 E= 1.639338D+00
MO Center= 6.5D-01, -1.2D+00, -1.5D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 8.809738 10 C s 300 -6.122559 11 C s
242 -5.835902 9 C s 126 -5.438718 5 C s
213 5.291502 8 C s 10 -3.919240 1 C s
329 -3.279206 12 O s 14 3.047594 1 C s
243 2.809268 9 C px 155 2.632280 6 C s
Vector 253 Occ=0.000000D+00 E= 1.653008D+00
MO Center= 7.0D-01, -1.1D+00, -7.3D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 8.891907 10 C px 271 7.715007 10 C s
128 -6.968345 5 C py 243 6.773523 9 C px
242 -6.588902 9 C s 300 -4.990304 11 C s
39 -4.866533 2 C s 155 4.770214 6 C s
126 -4.714450 5 C s 157 -4.280336 6 C py
Vector 254 Occ=0.000000D+00 E= 1.670529D+00
MO Center= 7.0D-01, 4.4D-01, 1.8D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 11.595369 5 C s 271 -9.504005 10 C s
272 7.620600 10 C px 128 -5.588161 5 C py
302 4.983900 11 C py 242 -3.504629 9 C s
39 3.097132 2 C s 10 -3.015997 1 C s
101 -2.964564 4 O s 184 2.893517 7 C s
Vector 255 Occ=0.000000D+00 E= 1.686537D+00
MO Center= 7.2D-01, 5.1D-01, 2.6D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
273 7.638011 10 C py 14 -5.838672 1 C s
126 -5.855240 5 C s 271 5.654641 10 C s
128 5.544574 5 C py 43 5.401376 2 C s
127 -4.943046 5 C px 156 4.584518 6 C px
300 4.289162 11 C s 213 2.967790 8 C s
Vector 256 Occ=0.000000D+00 E= 1.707514D+00
MO Center= -1.0D+00, 4.3D-01, -6.8D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.205842 2 C s 101 -6.994791 4 O s
126 5.799498 5 C s 10 -5.648907 1 C s
35 -4.785141 2 C s 6 4.757655 1 C s
304 -4.742845 11 C s 188 4.460266 7 C s
127 -3.911161 5 C px 14 3.877938 1 C s
Vector 257 Occ=0.000000D+00 E= 1.727075D+00
MO Center= -6.3D-01, 1.7D-01, 1.8D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 11.992125 5 C s 271 -8.957923 10 C s
184 7.099939 7 C s 155 -6.988655 6 C s
217 6.675390 8 C s 160 -6.001494 6 C px
242 5.807878 9 C s 39 4.871090 2 C s
213 -4.764143 8 C s 188 4.696091 7 C s
Vector 258 Occ=0.000000D+00 E= 1.766290D+00
MO Center= 5.5D-01, 5.0D-01, 2.1D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 -6.054124 5 C px 39 5.911436 2 C s
101 -5.068468 4 O s 273 4.909462 10 C py
97 -4.446940 4 O s 155 4.380414 6 C s
271 3.532190 10 C s 14 -2.882642 1 C s
300 2.801178 11 C s 439 2.712197 20 H s
Vector 259 Occ=0.000000D+00 E= 1.775656D+00
MO Center= -5.8D-01, -5.2D-02, -9.4D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.820742 2 C s 271 -2.706078 10 C s
14 -2.618829 1 C s 10 -2.529278 1 C s
98 -2.287405 4 O px 169 2.152038 6 C dxx
128 -2.060681 5 C py 272 1.885619 10 C px
6 1.823152 1 C s 304 1.782070 11 C s
Vector 260 Occ=0.000000D+00 E= 1.820149D+00
MO Center= -9.4D-01, 6.6D-01, -3.0D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 5.647210 9 C s 272 -4.855015 10 C px
128 3.451012 5 C py 39 -3.403591 2 C s
271 -3.378844 10 C s 243 -2.711686 9 C px
43 -2.577359 2 C s 301 2.570255 11 C px
14 2.548720 1 C s 6 -2.290291 1 C s
Vector 261 Occ=0.000000D+00 E= 1.847428D+00
MO Center= -3.3D-01, -9.9D-01, -2.9D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.727106 5 C s 155 -5.156592 6 C s
128 4.995738 5 C py 217 3.806013 8 C s
157 3.451898 6 C py 300 3.116533 11 C s
39 2.792470 2 C s 159 -2.765337 6 C s
362 -2.653006 13 O s 14 -2.552578 1 C s
Vector 262 Occ=0.000000D+00 E= 1.884144D+00
MO Center= -5.0D-01, -4.3D-01, -2.5D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 5.609269 8 C s 97 5.002016 4 O s
126 -4.431019 5 C s 160 -4.107052 6 C px
271 3.746005 10 C s 188 3.621083 7 C s
450 -3.636433 21 H s 362 3.453284 13 O s
300 -3.320401 11 C s 304 -2.975370 11 C s
Vector 263 Occ=0.000000D+00 E= 1.921573D+00
MO Center= 1.3D+00, 4.3D-02, 1.9D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 7.359784 10 C px 126 6.392919 5 C s
128 -5.999706 5 C py 273 -4.440690 10 C py
242 -4.416049 9 C s 271 -4.364340 10 C s
185 -3.966192 7 C px 156 -3.816217 6 C px
243 3.823815 9 C px 213 3.685129 8 C s
Vector 264 Occ=0.000000D+00 E= 1.949892D+00
MO Center= 8.2D-01, -2.3D-01, -4.7D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 4.660382 9 C s 215 3.710280 8 C py
185 -3.449020 7 C px 273 -3.382557 10 C py
228 3.105069 8 C dxy 155 -2.439715 6 C s
244 2.385650 9 C py 156 -2.282040 6 C px
314 -2.258400 11 C dxx 199 -2.169563 7 C dxy
Vector 265 Occ=0.000000D+00 E= 1.975676D+00
MO Center= 1.3D+00, -6.1D-01, 1.1D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 8.313369 9 C s 213 -5.795007 8 C s
271 -5.435715 10 C s 257 5.388763 9 C dxy
286 4.036989 10 C dxy 273 -3.647544 10 C py
228 3.344755 8 C dxy 244 3.266303 9 C py
126 3.244902 5 C s 127 2.751319 5 C px
Vector 266 Occ=0.000000D+00 E= 2.022002D+00
MO Center= 1.5D+00, 1.4D+00, 4.5D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 12.686911 7 C s 155 -9.995142 6 C s
213 -9.547299 8 C s 242 7.543014 9 C s
199 -5.850180 7 C dxy 170 -5.019842 6 C dxy
214 4.920159 8 C px 127 4.758157 5 C px
156 -4.524750 6 C px 272 -4.517953 10 C px
Vector 267 Occ=0.000000D+00 E= 2.031907D+00
MO Center= 1.8D+00, -1.5D-01, 1.4D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 4.886963 8 C s 213 3.519081 8 C s
286 2.971625 10 C dxy 159 -2.781908 6 C s
256 -2.697596 9 C dxx 230 2.294569 8 C dyy
244 -2.172872 9 C py 160 -2.095426 6 C px
155 -2.055393 6 C s 257 1.982476 9 C dxy
Vector 268 Occ=0.000000D+00 E= 2.037624D+00
MO Center= -1.2D+00, 7.6D-01, -2.3D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.606267 6 C s 242 -5.087741 9 C s
128 -4.854905 5 C py 213 4.532345 8 C s
272 3.852081 10 C px 184 -3.556502 7 C s
126 -3.448347 5 C s 157 -3.223756 6 C py
217 -2.919845 8 C s 304 -2.882026 11 C s
Vector 269 Occ=0.000000D+00 E= 2.067317D+00
MO Center= -8.5D-01, 8.3D-03, -1.6D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 3.550491 8 C s 242 -3.043771 9 C s
184 -2.908352 7 C s 285 2.904222 10 C dxx
271 2.483488 10 C s 143 -2.397418 5 C dyy
362 -2.309496 13 O s 238 -2.093563 9 C s
256 -2.097626 9 C dxx 300 2.008465 11 C s
Vector 270 Occ=0.000000D+00 E= 2.083485D+00
MO Center= 1.8D-01, -6.7D-01, 8.1D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 8.597837 6 C s 213 7.145350 8 C s
184 -7.003385 7 C s 242 -6.696537 9 C s
300 5.568499 11 C s 127 -5.163477 5 C px
272 4.469152 10 C px 288 4.277165 10 C dyy
214 -4.029139 8 C px 238 -4.045743 9 C s
Vector 271 Occ=0.000000D+00 E= 2.117774D+00
MO Center= -1.2D+00, 2.6D-01, -3.6D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 5.775677 8 C s 97 4.801570 4 O s
160 -3.911114 6 C px 101 3.758121 4 O s
10 -3.239431 1 C s 159 -3.133858 6 C s
188 2.751522 7 C s 127 2.631170 5 C px
54 2.614326 2 C dxy 128 -2.605593 5 C py
Vector 272 Occ=0.000000D+00 E= 2.151641D+00
MO Center= -3.3D-01, -5.8D-01, 1.5D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
273 4.836992 10 C py 271 4.688245 10 C s
128 4.405419 5 C py 288 4.099299 10 C dyy
127 -3.993378 5 C px 439 3.660989 20 H s
259 -3.577442 9 C dyy 140 -3.211886 5 C dxx
97 3.067145 4 O s 122 -3.008722 5 C s
Vector 273 Occ=0.000000D+00 E= 2.196443D+00
MO Center= 2.6D-01, -1.7D+00, -1.3D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 3.201120 11 C s 97 2.980793 4 O s
273 2.954432 10 C py 172 2.440760 6 C dyy
409 -2.430839 17 H s 151 2.396323 6 C s
140 -2.341897 5 C dxx 127 -2.326032 5 C px
122 -2.229050 5 C s 131 -2.121065 5 C px
Vector 274 Occ=0.000000D+00 E= 2.200787D+00
MO Center= 5.0D-01, 2.5D-01, 2.8D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 5.305384 6 C s 409 -5.128808 17 H s
169 5.078378 6 C dxx 180 -5.071616 7 C s
201 -4.556327 7 C dyy 126 4.466883 5 C s
419 4.476871 18 H s 257 -4.409697 9 C dxy
172 4.367729 6 C dyy 439 -4.149102 20 H s
Vector 275 Occ=0.000000D+00 E= 2.264625D+00
MO Center= 8.1D-01, 4.1D-01, 3.4D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 10.064474 8 C dxx 429 -8.934925 19 H s
209 7.655923 8 C s 439 6.231026 20 H s
259 -6.054229 9 C dyy 201 -5.774043 7 C dyy
238 -5.501499 9 C s 180 -5.300577 7 C s
419 5.210958 18 H s 97 4.384588 4 O s
Vector 276 Occ=0.000000D+00 E= 2.287397D+00
MO Center= -8.5D-02, -1.8D-02, 2.0D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
419 -6.543655 18 H s 201 6.321939 7 C dyy
227 -5.779674 8 C dxx 43 5.480462 2 C s
180 5.474378 7 C s 429 4.937745 19 H s
209 -4.646397 8 C s 14 -4.602642 1 C s
151 -4.282505 6 C s 217 -4.293342 8 C s
Vector 277 Occ=0.000000D+00 E= 2.373030D+00
MO Center= 4.5D-01, -3.3D-01, 2.4D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 10.166570 6 C dxy 419 -9.714363 18 H s
184 -8.999751 7 C s 199 9.000264 7 C dxy
227 -8.576205 8 C dxx 409 8.421836 17 H s
429 8.328657 19 H s 201 7.673737 7 C dyy
213 7.125189 8 C s 257 -6.929768 9 C dxy
Vector 278 Occ=0.000000D+00 E= 2.392172D+00
MO Center= -3.5D-01, -1.3D+00, 8.1D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 11.387855 13 O s 449 -6.021279 21 H s
97 -4.774274 4 O s 360 4.630807 13 O py
242 4.456081 9 C s 213 -3.445698 8 C s
271 3.286569 10 C s 439 3.241726 20 H s
333 -3.082766 12 O s 302 -3.021152 11 C py
Vector 279 Occ=0.000000D+00 E= 2.444664D+00
MO Center= -3.5D-01, -2.3D-01, 1.7D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.310333 5 C s 184 7.894358 7 C s
213 -7.815521 8 C s 170 -7.117023 6 C dxy
199 -6.065570 7 C dxy 419 5.945816 18 H s
155 -5.865523 6 C s 257 5.419105 9 C dxy
409 -5.404064 17 H s 429 -5.381338 19 H s
Vector 280 Occ=0.000000D+00 E= 2.465105D+00
MO Center= -1.2D-01, -8.9D-01, 1.3D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 6.003973 9 C dxy 286 5.709354 10 C dxy
358 4.289403 13 O s 439 3.838723 20 H s
242 3.666875 9 C s 126 -3.197861 5 C s
14 2.912756 1 C s 301 2.507632 11 C px
296 -2.316108 11 C s 317 -2.319169 11 C dyy
Vector 281 Occ=0.000000D+00 E= 2.501753D+00
MO Center= -1.1D+00, 4.0D-01, -9.7D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.016830 4 O s 155 -8.426172 6 C s
358 7.293842 13 O s 127 6.335677 5 C px
170 -5.387356 6 C dxy 409 -5.279145 17 H s
184 5.133859 7 C s 242 5.057679 9 C s
14 4.509909 1 C s 273 -4.459239 10 C py
Vector 282 Occ=0.000000D+00 E= 2.584260D+00
MO Center= -5.8D-01, 2.6D-01, -7.0D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.250888 3 O s 329 5.322640 12 O s
242 4.664448 9 C s 213 -3.922466 8 C s
217 -3.743901 8 C s 227 3.623609 8 C dxx
184 3.354632 7 C s 238 -3.317888 9 C s
429 -3.212116 19 H s 439 3.204354 20 H s
Vector 283 Occ=0.000000D+00 E= 2.614601D+00
MO Center= 1.2D-02, -9.0D-01, -5.0D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 8.484659 12 O s 68 -6.691743 3 O s
43 -4.686544 2 C s 126 4.054332 5 C s
213 -3.847586 8 C s 14 3.798186 1 C s
227 3.697438 8 C dxx 302 3.608691 11 C py
439 3.620908 20 H s 97 -3.446027 4 O s
Vector 284 Occ=0.000000D+00 E= 2.628315D+00
MO Center= -1.3D+00, 6.0D-01, -2.3D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.562626 3 O s 155 3.287385 6 C s
358 -3.134021 13 O s 170 2.976929 6 C dxy
14 2.949645 1 C s 242 -2.860809 9 C s
141 2.733560 5 C dxy 140 2.578719 5 C dxx
272 2.585707 10 C px 409 2.554476 17 H s
Vector 285 Occ=0.000000D+00 E= 2.657093D+00
MO Center= 5.5D-01, -1.1D+00, -4.2D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 6.585370 12 O s 126 4.446570 5 C s
314 -3.534435 11 C dxx 140 -3.207631 5 C dxx
217 3.126547 8 C s 296 -3.139272 11 C s
331 2.927754 12 O py 159 -2.557028 6 C s
301 -2.459407 11 C px 122 -2.346277 5 C s
Vector 286 Occ=0.000000D+00 E= 2.680327D+00
MO Center= 1.3D+00, -4.0D-01, 1.1D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 2.482670 8 C s 14 -2.122924 1 C s
314 -2.072879 11 C dxx 329 2.056316 12 O s
450 -1.894372 21 H s 286 -1.865492 10 C dxy
44 -1.674034 2 C px 126 1.649132 5 C s
257 -1.631596 9 C dxy 302 1.595691 11 C py
Vector 287 Occ=0.000000D+00 E= 2.697530D+00
MO Center= -2.2D-01, -9.4D-01, 9.9D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 4.174636 11 C s 450 3.962973 21 H s
315 -3.849432 11 C dxy 362 -3.606358 13 O s
188 -3.291949 7 C s 449 -2.718545 21 H s
68 2.669635 3 O s 217 -2.181843 8 C s
14 -2.117415 1 C s 285 -2.006814 10 C dxx
Vector 288 Occ=0.000000D+00 E= 2.769975D+00
MO Center= -2.5D+00, 2.9D-01, 1.2D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 2.960398 8 C s 379 -2.784742 14 H s
358 -2.665316 13 O s 304 -2.472146 11 C s
131 2.415337 5 C px 188 2.339865 7 C s
362 2.345961 13 O s 130 -1.986362 5 C s
389 1.988355 15 H s 160 -1.856034 6 C px
Vector 289 Occ=0.000000D+00 E= 2.823459D+00
MO Center= 1.8D+00, 1.0D+00, 3.4D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 2.155901 8 C s 159 -1.454619 6 C s
160 -1.348606 6 C px 183 -1.147682 7 C pz
39 -1.042127 2 C s 189 -0.894803 7 C px
161 -0.874282 6 C py 241 0.866949 9 C pz
179 0.861160 7 C pz 131 0.846717 5 C px
Vector 290 Occ=0.000000D+00 E= 2.830530D+00
MO Center= -1.1D+00, 8.1D-01, -1.7D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 7.267726 8 C s 159 -5.029075 6 C s
14 4.134137 1 C s 160 -3.968861 6 C px
43 -3.473847 2 C s 131 3.351613 5 C px
97 -3.199771 4 O s 399 -2.997981 16 H s
189 -2.960775 7 C px 190 2.681365 7 C py
Vector 291 Occ=0.000000D+00 E= 2.840954D+00
MO Center= 6.2D-01, 6.8D-01, 1.2D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 5.178861 8 C s 159 -3.565149 6 C s
43 -3.114192 2 C s 160 -2.613371 6 C px
189 -2.224713 7 C px 399 -2.091929 16 H s
190 1.912307 7 C py 213 1.777812 8 C s
242 -1.713199 9 C s 14 1.629868 1 C s
Vector 292 Occ=0.000000D+00 E= 2.858046D+00
MO Center= -1.7D-01, -7.9D-01, 1.8D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 3.186160 13 O s 450 -2.896473 21 H s
217 2.616313 8 C s 43 -2.521603 2 C s
14 2.466970 1 C s 273 -1.839831 10 C py
155 1.493745 6 C s 315 -1.489111 11 C dxy
188 1.447954 7 C s 304 -1.406850 11 C s
Vector 293 Occ=0.000000D+00 E= 2.865835D+00
MO Center= 1.9D+00, 1.0D+00, 2.9D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 5.016187 8 C s 188 4.611349 7 C s
429 3.566576 19 H s 271 3.469586 10 C s
97 -3.306341 4 O s 304 -3.276309 11 C s
127 -2.752889 5 C px 419 2.634495 18 H s
409 2.481972 17 H s 160 -2.385140 6 C px
Vector 294 Occ=0.000000D+00 E= 2.892862D+00
MO Center= 1.7D-01, -5.5D-01, 1.5D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -2.400640 4 O s 39 2.261486 2 C s
450 -2.257729 21 H s 217 2.144658 8 C s
14 1.894274 1 C s 188 1.870959 7 C s
126 1.837072 5 C s 358 1.623800 13 O s
399 1.374627 16 H s 317 -1.310305 11 C dyy
Vector 295 Occ=0.000000D+00 E= 2.909516D+00
MO Center= -1.1D+00, 5.9D-01, -2.5D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 2.025678 7 C s 450 -2.015865 21 H s
271 1.664268 10 C s 304 -1.632330 11 C s
217 1.593950 8 C s 97 -1.507774 4 O s
160 -1.431858 6 C px 126 -1.367896 5 C s
103 -1.239660 4 O py 277 -1.234279 10 C py
Vector 296 Occ=0.000000D+00 E= 2.927111D+00
MO Center= 2.5D-01, -4.2D-01, -2.3D-03, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 5.168699 8 C s 160 -3.223700 6 C px
188 2.797654 7 C s 14 2.704383 1 C s
155 2.579459 6 C s 159 -2.405387 6 C s
101 2.363679 4 O s 131 2.240902 5 C px
304 -2.222914 11 C s 130 -2.061127 5 C s
Vector 297 Occ=0.000000D+00 E= 2.968907D+00
MO Center= -1.1D+00, 2.8D-01, -1.3D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.055260 1 C s 43 -4.877464 2 C s
97 -2.757133 4 O s 39 2.502948 2 C s
44 2.229991 2 C px 68 -2.066869 3 O s
399 1.923467 16 H s 389 1.888587 15 H s
6 -1.641080 1 C s 188 -1.333148 7 C s
Vector 298 Occ=0.000000D+00 E= 2.983541D+00
MO Center= -4.1D-01, 4.1D-01, 7.1D-03, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.036463 2 C s 14 -6.379598 1 C s
68 2.446668 3 O s 419 -2.365514 18 H s
184 -2.352629 7 C s 131 2.335388 5 C px
213 1.747916 8 C s 429 1.697454 19 H s
188 1.634538 7 C s 6 1.565375 1 C s
Vector 299 Occ=0.000000D+00 E= 2.996794D+00
MO Center= 1.3D+00, 5.9D-01, 2.7D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 4.904702 10 C s 126 -4.218865 5 C s
273 3.114558 10 C py 127 -2.844167 5 C px
429 -2.781901 19 H s 43 2.686367 2 C s
409 2.687072 17 H s 419 2.498839 18 H s
14 -2.466192 1 C s 439 -2.364700 20 H s
Vector 300 Occ=0.000000D+00 E= 3.060082D+00
MO Center= 1.5D+00, 7.0D-01, 2.9D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 3.783838 9 C s 155 3.294974 6 C s
97 3.017659 4 O s 244 2.830939 9 C py
409 2.586352 17 H s 184 -2.351570 7 C s
273 -2.316257 10 C py 271 -2.218057 10 C s
157 -2.015787 6 C py 213 -1.924320 8 C s
Vector 301 Occ=0.000000D+00 E= 3.082896D+00
MO Center= 9.0D-01, 5.1D-01, 2.6D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.507639 6 C s 217 -5.489769 8 C s
126 -3.868986 5 C s 97 -3.593730 4 O s
157 -3.454788 6 C py 159 3.374763 6 C s
409 3.231578 17 H s 242 3.182069 9 C s
160 3.150475 6 C px 439 3.139540 20 H s
Vector 302 Occ=0.000000D+00 E= 3.086931D+00
MO Center= -2.2D-01, 5.0D-01, 8.9D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.461397 5 C s 242 3.963322 9 C s
213 -3.582862 8 C s 68 -3.492157 3 O s
10 -2.947021 1 C s 101 -2.877732 4 O s
389 2.370515 15 H s 379 2.347561 14 H s
97 2.142289 4 O s 184 2.111890 7 C s
Vector 303 Occ=0.000000D+00 E= 3.131545D+00
MO Center= -6.7D-01, 8.6D-01, -1.0D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.614264 3 O s 72 -3.123778 3 O s
10 -2.826736 1 C s 389 2.596479 15 H s
43 2.561409 2 C s 379 2.516778 14 H s
217 2.384042 8 C s 39 2.148014 2 C s
160 -1.583046 6 C px 126 1.506107 5 C s
Vector 304 Occ=0.000000D+00 E= 3.136935D+00
MO Center= -2.9D-01, 8.1D-01, -3.0D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.573868 3 O s 97 2.334996 4 O s
39 -2.131188 2 C s 72 -1.875786 3 O s
379 1.711543 14 H s 131 -1.610644 5 C px
101 1.341727 4 O s 389 1.306435 15 H s
155 -1.286611 6 C s 43 -1.223001 2 C s
Vector 305 Occ=0.000000D+00 E= 3.157357D+00
MO Center= -2.7D+00, 6.3D-01, -4.9D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
389 2.479502 15 H s 68 -1.204906 3 O s
379 -1.197493 14 H s 126 1.150651 5 C s
10 -1.082818 1 C s 155 1.077162 6 C s
213 1.046371 8 C s 27 -1.034020 1 C dyy
13 0.922554 1 C pz 39 -0.901230 2 C s
Vector 306 Occ=0.000000D+00 E= 3.161209D+00
MO Center= 3.8D-01, 4.0D-01, 2.2D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.075186 5 C s 97 6.558591 4 O s
155 -5.859470 6 C s 242 5.272004 9 C s
213 -4.569498 8 C s 184 3.994773 7 C s
271 -3.996076 10 C s 127 3.032540 5 C px
157 2.742095 6 C py 101 -2.625505 4 O s
Vector 307 Occ=0.000000D+00 E= 3.169252D+00
MO Center= 1.2D+00, 5.6D-01, 2.5D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.636864 5 C s 68 -1.680340 3 O s
155 -1.567596 6 C s 97 1.516034 4 O s
273 -1.497796 10 C py 127 1.480917 5 C px
131 -1.293174 5 C px 101 -1.233946 4 O s
43 -1.219608 2 C s 242 1.213084 9 C s
Vector 308 Occ=0.000000D+00 E= 3.179677D+00
MO Center= -6.4D-01, 7.1D-01, -2.8D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.139842 2 C s 68 3.525729 3 O s
10 3.191283 1 C s 39 2.736777 2 C s
127 2.463789 5 C px 358 2.333762 13 O s
97 2.138186 4 O s 379 -2.038388 14 H s
14 -1.950530 1 C s 40 1.932841 2 C px
Vector 309 Occ=0.000000D+00 E= 3.213863D+00
MO Center= 6.2D-01, -1.4D+00, -1.2D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 7.186942 12 O s 358 -4.281194 13 O s
272 2.379980 10 C px 362 2.342086 13 O s
333 -2.199275 12 O s 213 -2.160955 8 C s
97 -2.109848 4 O s 305 2.070206 11 C px
348 -2.059978 12 O dzz 126 2.018458 5 C s
Vector 310 Occ=0.000000D+00 E= 3.230764D+00
MO Center= -1.6D+00, 4.8D-01, -1.5D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.469637 3 O s 126 -3.791477 5 C s
329 -3.115641 12 O s 217 -2.233434 8 C s
213 -2.069358 8 C s 10 -1.949525 1 C s
399 1.847646 16 H s 127 -1.771246 5 C px
159 1.424085 6 C s 40 -1.404138 2 C px
Vector 311 Occ=0.000000D+00 E= 3.246491D+00
MO Center= -4.0D-01, 5.4D-01, -5.9D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.032387 5 C s 97 5.173764 4 O s
68 3.964606 3 O s 127 3.770504 5 C px
184 3.627353 7 C s 155 -3.147268 6 C s
271 -3.119127 10 C s 101 -2.923494 4 O s
156 -2.280318 6 C px 409 -2.252902 17 H s
Vector 312 Occ=0.000000D+00 E= 3.281256D+00
MO Center= 1.0D+00, 4.2D-01, 2.1D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -3.697836 8 C s 97 3.634350 4 O s
271 -3.070301 10 C s 155 -3.040491 6 C s
127 2.775025 5 C px 358 -1.996275 13 O s
159 1.932555 6 C s 10 1.858684 1 C s
217 -1.829207 8 C s 242 1.735703 9 C s
Vector 313 Occ=0.000000D+00 E= 3.286356D+00
MO Center= 1.2D-01, -6.4D-01, -1.8D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 4.478951 12 O s 304 2.977705 11 C s
184 -2.882709 7 C s 358 2.563940 13 O s
140 2.549710 5 C dxx 429 2.380856 19 H s
242 -2.331636 9 C s 213 2.275091 8 C s
68 -2.231511 3 O s 188 -2.159500 7 C s
Vector 314 Occ=0.000000D+00 E= 3.295943D+00
MO Center= 6.5D-01, 2.9D-02, 1.8D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.071000 6 C s 126 1.984076 5 C s
358 1.874673 13 O s 419 -1.708156 18 H s
242 -1.587040 9 C s 429 1.561783 19 H s
101 -1.534223 4 O s 286 -1.466734 10 C dxy
257 -1.455044 9 C dxy 300 -1.214405 11 C s
Vector 315 Occ=0.000000D+00 E= 3.312400D+00
MO Center= 1.2D+00, 4.9D-01, 1.6D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.471402 6 C s 184 -3.692024 7 C s
68 -3.100943 3 O s 358 2.533134 13 O s
300 -2.440914 11 C s 43 -2.428419 2 C s
14 2.280017 1 C s 429 2.006152 19 H s
97 -1.765804 4 O s 242 -1.764717 9 C s
Vector 316 Occ=0.000000D+00 E= 3.329149D+00
MO Center= 1.0D+00, -1.7D-01, 1.8D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
273 2.988223 10 C py 126 -2.941868 5 C s
43 2.895316 2 C s 217 2.862447 8 C s
128 2.552709 5 C py 131 2.368944 5 C px
300 2.269680 11 C s 155 -2.238139 6 C s
39 2.214655 2 C s 159 -2.071896 6 C s
Vector 317 Occ=0.000000D+00 E= 3.339083D+00
MO Center= 1.0D+00, -9.9D-02, 1.8D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 2.960230 8 C s 217 -2.386938 8 C s
126 -1.923012 5 C s 14 1.869347 1 C s
419 -1.534212 18 H s 10 1.444175 1 C s
127 1.447188 5 C px 362 1.398186 13 O s
300 -1.326932 11 C s 450 -1.319438 21 H s
Vector 318 Occ=0.000000D+00 E= 3.346160D+00
MO Center= -1.1D-01, 2.9D-01, 4.0D-03, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.355152 5 C s 272 3.052244 10 C px
273 -2.841052 10 C py 184 -2.236071 7 C s
128 -2.186302 5 C py 188 1.963509 7 C s
213 -1.718155 8 C s 329 1.615451 12 O s
301 -1.538993 11 C px 243 1.524466 9 C px
Vector 319 Occ=0.000000D+00 E= 3.361048D+00
MO Center= 4.6D-01, 3.2D-01, 9.8D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.579197 9 C s 271 -3.477407 10 C s
184 2.929008 7 C s 243 -2.776075 9 C px
126 -2.742350 5 C s 272 -2.704386 10 C px
429 -2.627269 19 H s 217 -2.497320 8 C s
214 2.294600 8 C px 157 -1.582189 6 C py
Vector 320 Occ=0.000000D+00 E= 3.375407D+00
MO Center= 3.6D-01, -5.3D-01, 3.3D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.693918 5 C s 213 -3.266149 8 C s
272 2.407656 10 C px 157 1.993552 6 C py
329 -1.934990 12 O s 409 -1.873645 17 H s
39 -1.828100 2 C s 419 1.623183 18 H s
101 1.594136 4 O s 68 1.562496 3 O s
Vector 321 Occ=0.000000D+00 E= 3.403523D+00
MO Center= 1.1D+00, 2.4D-01, 1.9D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.867135 6 C s 242 -6.287953 9 C s
271 -5.777636 10 C s 128 -4.304084 5 C py
213 3.778038 8 C s 272 3.790556 10 C px
157 -2.833175 6 C py 358 -2.634511 13 O s
329 2.396774 12 O s 419 -2.280927 18 H s
Vector 322 Occ=0.000000D+00 E= 3.408215D+00
MO Center= 6.1D-01, 6.1D-01, 2.1D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.196778 6 C s 126 -4.635868 5 C s
304 -3.352075 11 C s 127 -2.958469 5 C px
184 -2.893691 7 C s 190 -2.102877 7 C py
271 2.083792 10 C s 157 -1.985921 6 C py
159 1.883035 6 C s 151 -1.831752 6 C s
Vector 323 Occ=0.000000D+00 E= 3.426090D+00
MO Center= 4.6D-01, 3.7D-01, 1.4D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 4.128800 13 O s 329 -3.171275 12 O s
244 2.655217 9 C py 155 2.640170 6 C s
243 -2.107119 9 C px 131 -2.059164 5 C px
242 1.961727 9 C s 271 -1.908239 10 C s
214 1.820121 8 C px 301 1.752551 11 C px
Vector 324 Occ=0.000000D+00 E= 3.436195D+00
MO Center= 1.0D+00, 6.5D-01, 2.5D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 4.826487 10 C s 273 2.681094 10 C py
127 -2.226937 5 C px 126 -2.084126 5 C s
217 1.730075 8 C s 440 -1.582884 20 H s
161 -1.517987 6 C py 419 1.516542 18 H s
101 -1.469146 4 O s 128 1.458298 5 C py
Vector 325 Occ=0.000000D+00 E= 3.452029D+00
MO Center= 3.3D-01, -3.7D-02, 1.1D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.850608 7 C s 213 -6.141824 8 C s
126 5.872200 5 C s 300 4.052238 11 C s
159 -3.672935 6 C s 217 3.580815 8 C s
409 -3.598247 17 H s 358 3.308939 13 O s
140 -2.826900 5 C dxx 271 -2.655816 10 C s
Vector 326 Occ=0.000000D+00 E= 3.461377D+00
MO Center= 6.8D-01, 6.0D-01, 1.6D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.774730 1 C s 184 3.090677 7 C s
156 -2.639600 6 C px 40 2.277282 2 C px
271 -2.068715 10 C s 127 2.047055 5 C px
242 -2.051243 9 C s 218 -2.005489 8 C px
39 -1.947123 2 C s 409 -1.892933 17 H s
Vector 327 Occ=0.000000D+00 E= 3.465003D+00
MO Center= 7.8D-01, -4.8D-01, 7.0D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -3.075390 8 C s 68 2.805850 3 O s
184 2.654370 7 C s 217 2.432451 8 C s
126 -2.206638 5 C s 273 2.201901 10 C py
358 2.117793 13 O s 242 2.020102 9 C s
159 -1.876369 6 C s 300 1.714446 11 C s
Vector 328 Occ=0.000000D+00 E= 3.482196D+00
MO Center= -2.2D+00, 8.5D-01, -7.7D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.942477 1 C s 126 -4.905455 5 C s
39 -3.737693 2 C s 11 3.575863 1 C px
68 2.884349 3 O s 40 2.810827 2 C px
242 2.392970 9 C s 156 2.326451 6 C px
271 2.176740 10 C s 7 1.832249 1 C px
Vector 329 Occ=0.000000D+00 E= 3.496947D+00
MO Center= 1.1D-01, 6.2D-01, 9.8D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -4.588869 9 C s 126 4.508889 5 C s
213 3.727525 8 C s 68 -2.798026 3 O s
272 2.478197 10 C px 301 -1.999779 11 C px
419 -1.983390 18 H s 227 -1.886797 8 C dxx
439 -1.720429 20 H s 429 1.686919 19 H s
Vector 330 Occ=0.000000D+00 E= 3.504749D+00
MO Center= 7.1D-01, 6.8D-01, 2.0D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.349658 6 C s 39 -2.460095 2 C s
10 2.176397 1 C s 242 1.977135 9 C s
14 1.876494 1 C s 126 -1.856293 5 C s
271 -1.776422 10 C s 213 -1.654465 8 C s
156 -1.524610 6 C px 128 -1.454741 5 C py
Vector 331 Occ=0.000000D+00 E= 3.534047D+00
MO Center= -4.7D-01, 3.8D-01, 6.4D-03, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
273 3.140138 10 C py 358 2.995787 13 O s
155 -2.750574 6 C s 217 -2.147848 8 C s
127 -2.075076 5 C px 300 1.966101 11 C s
131 -1.801421 5 C px 160 1.656697 6 C px
159 1.601543 6 C s 128 1.542970 5 C py
Vector 332 Occ=0.000000D+00 E= 3.544289D+00
MO Center= 9.7D-02, 1.6D-01, 9.5D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.169115 7 C s 242 7.806550 9 C s
155 -7.538724 6 C s 213 -7.023288 8 C s
271 -5.261865 10 C s 304 4.745502 11 C s
300 4.556762 11 C s 272 -3.536212 10 C px
214 3.417015 8 C px 188 -2.954851 7 C s
Vector 333 Occ=0.000000D+00 E= 3.561957D+00
MO Center= 9.9D-01, 5.6D-01, 2.4D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -3.243176 7 C s 97 3.166997 4 O s
14 2.650316 1 C s 273 -2.349392 10 C py
358 -2.312881 13 O s 10 2.005590 1 C s
170 -1.899607 6 C dxy 127 1.833992 5 C px
300 -1.818867 11 C s 199 -1.769928 7 C dxy
Vector 334 Occ=0.000000D+00 E= 3.566403D+00
MO Center= -5.6D-01, 5.8D-01, 7.2D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.390367 5 C s 272 4.365129 10 C px
127 -4.003527 5 C px 300 4.003435 11 C s
101 -3.115181 4 O s 217 3.071523 8 C s
97 -3.039209 4 O s 128 -2.350640 5 C py
273 1.908292 10 C py 10 -1.864861 1 C s
Vector 335 Occ=0.000000D+00 E= 3.582261D+00
MO Center= -2.8D-01, 4.4D-01, -1.9D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.401797 4 O s 68 -2.547465 3 O s
300 2.063274 11 C s 273 2.024612 10 C py
155 -2.011343 6 C s 42 -1.943653 2 C pz
213 1.877278 8 C s 39 -1.837559 2 C s
217 1.697649 8 C s 41 1.508044 2 C py
Vector 336 Occ=0.000000D+00 E= 3.587797D+00
MO Center= 1.3D+00, 7.3D-01, 2.8D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.668887 7 C s 155 -2.192261 6 C s
68 -1.982809 3 O s 242 1.901775 9 C s
272 -1.795503 10 C px 97 1.687629 4 O s
213 -1.692502 8 C s 101 1.472566 4 O s
301 1.339629 11 C px 217 -1.243818 8 C s
Vector 337 Occ=0.000000D+00 E= 3.594168D+00
MO Center= -1.2D+00, 4.6D-01, 3.4D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
379 2.264914 14 H s 271 -2.022860 10 C s
9 -1.878997 1 C pz 213 1.718106 8 C s
26 1.382691 1 C dxz 43 -1.367447 2 C s
244 -1.361008 9 C py 126 -1.341216 5 C s
389 -1.338229 15 H s 273 1.307838 10 C py
Vector 338 Occ=0.000000D+00 E= 3.607060D+00
MO Center= -2.0D-01, 3.4D-01, 1.2D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 4.867556 11 C s 271 -3.754525 10 C s
273 2.999944 10 C py 126 -2.502099 5 C s
43 1.887280 2 C s 14 -1.810031 1 C s
170 1.624289 6 C dxy 302 1.615721 11 C py
450 1.479539 21 H s 389 1.463916 15 H s
Vector 339 Occ=0.000000D+00 E= 3.613977D+00
MO Center= -8.7D-01, 2.4D-01, 3.1D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.077020 5 C s 184 2.963777 7 C s
300 -2.944379 11 C s 273 -2.771424 10 C py
379 -2.312956 14 H s 409 -2.208066 17 H s
213 -1.913704 8 C s 329 1.850207 12 O s
43 -1.698622 2 C s 128 -1.699448 5 C py
Vector 340 Occ=0.000000D+00 E= 3.631360D+00
MO Center= -7.9D-01, 1.9D-01, 1.4D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 4.514212 10 C px 242 -3.950299 9 C s
97 -3.745273 4 O s 300 3.711233 11 C s
358 -3.123752 13 O s 127 -2.763004 5 C px
155 2.659474 6 C s 128 -2.429909 5 C py
243 2.286141 9 C px 68 -2.200940 3 O s
Vector 341 Occ=0.000000D+00 E= 3.633292D+00
MO Center= 3.0D-03, 4.3D-01, 1.0D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.557829 5 C s 155 -3.689600 6 C s
242 3.231298 9 C s 273 -3.146859 10 C py
300 -3.041418 11 C s 213 -2.911929 8 C s
184 2.618037 7 C s 97 -2.169067 4 O s
399 -1.979867 16 H s 131 1.892712 5 C px
Vector 342 Occ=0.000000D+00 E= 3.642702D+00
MO Center= 4.4D-01, 4.1D-01, 1.2D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.629513 5 C s 97 3.212568 4 O s
358 -2.684991 13 O s 151 2.573825 6 C s
409 -2.491503 17 H s 155 -2.396268 6 C s
213 -2.253489 8 C s 329 2.245252 12 O s
14 -2.029718 1 C s 172 2.010711 6 C dyy
Vector 343 Occ=0.000000D+00 E= 3.661096D+00
MO Center= -6.9D-01, 5.2D-01, 1.0D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 5.103443 8 C s 126 4.505327 5 C s
160 -3.513814 6 C px 188 3.435959 7 C s
170 -3.114570 6 C dxy 159 -2.917775 6 C s
140 -2.380027 5 C dxx 273 -2.244803 10 C py
190 2.198695 7 C py 130 -2.168523 5 C s
Vector 344 Occ=0.000000D+00 E= 3.689323D+00
MO Center= 7.9D-01, 1.6D-01, 9.2D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 4.362758 10 C s 68 -2.346763 3 O s
304 -2.242118 11 C s 217 -2.094053 8 C s
128 2.026439 5 C py 159 2.024613 6 C s
155 -1.782927 6 C s 242 -1.499778 9 C s
244 1.484225 9 C py 302 -1.489415 11 C py
Vector 345 Occ=0.000000D+00 E= 3.716926D+00
MO Center= 6.7D-01, -1.5D-01, 1.2D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.890275 7 C s 155 -4.300831 6 C s
213 -3.623273 8 C s 273 -3.196448 10 C py
217 -2.944590 8 C s 127 2.683631 5 C px
159 2.658174 6 C s 97 2.597520 4 O s
267 2.356709 10 C s 242 2.275075 9 C s
Vector 346 Occ=0.000000D+00 E= 3.724008D+00
MO Center= 7.7D-01, 4.4D-01, 2.2D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 11.362915 9 C s 184 11.261465 7 C s
213 -11.287662 8 C s 126 11.158975 5 C s
155 -9.783538 6 C s 271 -9.564123 10 C s
273 -7.366208 10 C py 127 5.401495 5 C px
214 4.920093 8 C px 186 -4.865802 7 C py
Vector 347 Occ=0.000000D+00 E= 3.761076D+00
MO Center= 8.2D-01, 9.7D-03, 1.7D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.250707 9 C s 271 -5.567726 10 C s
213 -3.213968 8 C s 272 -3.059435 10 C px
39 2.727880 2 C s 329 -2.740996 12 O s
300 2.557444 11 C s 199 2.364050 7 C dxy
409 -2.277885 17 H s 358 2.219380 13 O s
Vector 348 Occ=0.000000D+00 E= 3.773400D+00
MO Center= -3.9D-01, 7.5D-01, -2.6D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.341342 2 C s 188 3.532800 7 C s
155 -3.222163 6 C s 160 -2.424615 6 C px
217 2.384555 8 C s 126 2.352019 5 C s
157 2.356715 6 C py 43 2.188549 2 C s
14 -2.172509 1 C s 127 2.145507 5 C px
Vector 349 Occ=0.000000D+00 E= 3.798489D+00
MO Center= 1.0D+00, 3.4D-01, 2.7D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
429 3.205675 19 H s 217 2.987024 8 C s
227 -2.971783 8 C dxx 97 2.742959 4 O s
439 -2.730831 20 H s 358 2.443217 13 O s
419 -2.382483 18 H s 143 -2.088700 5 C dyy
144 -2.096780 5 C dyz 170 2.091690 6 C dxy
Vector 350 Occ=0.000000D+00 E= 3.805866D+00
MO Center= -2.5D-01, 3.5D-01, 6.4D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.511217 6 C s 213 3.953999 8 C s
126 -3.758364 5 C s 97 3.392575 4 O s
14 -2.879710 1 C s 242 -2.796753 9 C s
304 2.748183 11 C s 39 2.716476 2 C s
184 -2.661441 7 C s 128 -2.467865 5 C py
Vector 351 Occ=0.000000D+00 E= 3.818265D+00
MO Center= -1.4D+00, 1.5D-01, -2.4D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 3.413490 8 C s 300 -2.804303 11 C s
155 2.476743 6 C s 329 2.303855 12 O s
272 1.960461 10 C px 159 -1.947479 6 C s
271 1.947841 10 C s 242 -1.770452 9 C s
189 -1.628091 7 C px 302 1.596714 11 C py
Vector 352 Occ=0.000000D+00 E= 3.823929D+00
MO Center= -6.4D-02, 5.8D-01, 1.7D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 4.684805 5 C px 273 -3.971656 10 C py
217 3.395126 8 C s 300 -3.324208 11 C s
101 3.153976 4 O s 213 -2.879762 8 C s
271 -2.812408 10 C s 159 -2.476503 6 C s
169 2.005318 6 C dxx 189 -2.007055 7 C px
Vector 353 Occ=0.000000D+00 E= 3.845574D+00
MO Center= 3.5D-03, 4.3D-01, 5.9D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 11.905658 9 C s 271 -11.702112 10 C s
184 11.621129 7 C s 213 -11.485822 8 C s
155 -10.195462 6 C s 126 8.368411 5 C s
214 5.353444 8 C px 244 5.025563 9 C py
127 4.657624 5 C px 97 4.485344 4 O s
Vector 354 Occ=0.000000D+00 E= 3.850210D+00
MO Center= 6.2D-01, 1.9D-01, 2.0D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
429 4.485561 19 H s 127 -3.897151 5 C px
227 -3.911355 8 C dxx 122 -3.664431 5 C s
199 3.592770 7 C dxy 273 3.508746 10 C py
39 3.424769 2 C s 257 -3.161807 9 C dxy
101 -3.066832 4 O s 242 -3.013540 9 C s
Vector 355 Occ=0.000000D+00 E= 3.910313D+00
MO Center= -1.9D+00, 6.1D-01, -1.5D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 11.549557 5 C s 271 -6.983024 10 C s
97 -4.105983 4 O s 272 3.689842 10 C px
184 3.428534 7 C s 213 -3.432858 8 C s
155 -3.239328 6 C s 128 -2.724072 5 C py
273 -2.560378 10 C py 358 -2.436742 13 O s
Vector 356 Occ=0.000000D+00 E= 3.937432D+00
MO Center= 3.6D-01, 5.0D-02, 1.8D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -15.722174 10 C s 126 14.311577 5 C s
155 -9.569636 6 C s 184 8.824105 7 C s
213 -8.859668 8 C s 242 8.124947 9 C s
273 -6.803005 10 C py 127 6.489100 5 C px
257 -5.261847 9 C dxy 199 4.885729 7 C dxy
Vector 357 Occ=0.000000D+00 E= 3.944590D+00
MO Center= -6.6D-01, -6.4D-01, 3.0D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.761304 5 C s 155 -4.966558 6 C s
271 -3.168255 10 C s 184 3.068627 7 C s
217 2.739761 8 C s 257 -2.744711 9 C dxy
43 -2.431397 2 C s 122 -2.411615 5 C s
429 2.182473 19 H s 227 -2.170004 8 C dxx
Vector 358 Occ=0.000000D+00 E= 3.967349D+00
MO Center= 2.3D+00, 1.1D+00, 3.4D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 3.657576 10 C s 126 -2.704319 5 C s
242 -2.029655 9 C s 155 1.932909 6 C s
184 -1.601777 7 C s 213 1.579619 8 C s
257 1.180414 9 C dxy 214 -0.951642 8 C px
243 0.947080 9 C px 170 -0.926104 6 C dxy
Vector 359 Occ=0.000000D+00 E= 3.976440D+00
MO Center= -2.1D+00, 3.5D-01, 1.3D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.840209 5 C s 271 -2.855637 10 C s
97 -2.154343 4 O s 242 1.971359 9 C s
14 1.652971 1 C s 243 -1.610648 9 C px
155 -1.381896 6 C s 184 1.382952 7 C s
213 -1.236090 8 C s 101 -1.145258 4 O s
Vector 360 Occ=0.000000D+00 E= 4.002591D+00
MO Center= 4.9D-01, -8.2D-01, 3.4D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 5.415823 9 C s 272 -3.606976 10 C px
271 -3.261125 10 C s 155 -2.808316 6 C s
213 -2.591521 8 C s 184 2.565006 7 C s
301 2.219645 11 C px 315 2.226540 11 C dxy
243 -2.139399 9 C px 329 -1.808025 12 O s
Vector 361 Occ=0.000000D+00 E= 4.004345D+00
MO Center= 1.5D+00, 6.7D-01, 2.8D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 3.355825 9 C s 272 -2.454975 10 C px
213 -1.805498 8 C s 155 -1.731324 6 C s
128 1.710424 5 C py 184 1.498873 7 C s
243 -1.393917 9 C px 329 -1.389754 12 O s
271 -1.347388 10 C s 301 1.287470 11 C px
Vector 362 Occ=0.000000D+00 E= 4.017713D+00
MO Center= 7.4D-01, 9.9D-01, 3.3D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
273 -1.089308 10 C py 126 1.078956 5 C s
272 0.969896 10 C px 43 -0.937259 2 C s
11 0.908926 1 C px 128 -0.870838 5 C py
141 -0.862848 5 C dxy 300 -0.859374 11 C s
243 0.803619 9 C px 127 0.737729 5 C px
Vector 363 Occ=0.000000D+00 E= 4.029880D+00
MO Center= -1.5D+00, 7.4D-01, -1.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -3.332524 5 C s 271 3.277447 10 C s
14 3.053921 1 C s 273 2.077774 10 C py
184 -1.784342 7 C s 11 -1.703514 1 C px
128 1.679966 5 C py 155 1.653107 6 C s
127 -1.618772 5 C px 242 -1.540284 9 C s
Vector 364 Occ=0.000000D+00 E= 4.042459D+00
MO Center= 1.3D+00, 6.2D-01, 2.1D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.309758 1 C s 43 -2.644419 2 C s
170 2.058931 6 C dxy 300 -1.853786 11 C s
409 1.709949 17 H s 273 -1.692158 10 C py
128 -1.674277 5 C py 126 1.619825 5 C s
199 1.488224 7 C dxy 141 -1.450808 5 C dxy
Vector 365 Occ=0.000000D+00 E= 4.047552D+00
MO Center= 1.0D+00, 3.8D-01, 2.4D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 3.977437 11 C s 273 3.854244 10 C py
126 -3.240245 5 C s 128 2.994620 5 C py
141 2.797356 5 C dxy 217 2.704116 8 C s
170 -2.676175 6 C dxy 14 -2.517636 1 C s
159 -2.438540 6 C s 43 2.412461 2 C s
Vector 366 Occ=0.000000D+00 E= 4.089217D+00
MO Center= 9.8D-01, 1.1D-01, 1.6D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 9.390320 10 C s 242 -6.940578 9 C s
126 -6.799663 5 C s 213 6.263020 8 C s
227 -5.447786 8 C dxx 429 5.262594 19 H s
257 -3.563788 9 C dxy 439 -3.323818 20 H s
209 -3.218502 8 C s 259 2.847271 9 C dyy
Vector 367 Occ=0.000000D+00 E= 4.116903D+00
MO Center= -1.4D-01, 9.0D-01, 3.2D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.154645 7 C s 271 -5.719034 10 C s
419 4.807060 18 H s 213 -4.315355 8 C s
242 4.317436 9 C s 201 -3.797494 7 C dyy
199 -3.746738 7 C dxy 180 -3.581817 7 C s
97 -3.440676 4 O s 126 3.095187 5 C s
Vector 368 Occ=0.000000D+00 E= 4.123705D+00
MO Center= -3.2D+00, 7.8D-01, -1.8D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.343660 5 C s 14 2.181867 1 C s
450 -2.042076 21 H s 272 1.889040 10 C px
242 -1.874231 9 C s 128 -1.860777 5 C py
43 -1.827983 2 C s 155 1.662340 6 C s
273 -1.576773 10 C py 170 1.468164 6 C dxy
Vector 369 Occ=0.000000D+00 E= 4.134628D+00
MO Center= -1.7D+00, 7.7D-01, -1.8D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -9.028463 10 C s 126 8.809626 5 C s
184 6.774851 7 C s 155 -5.879198 6 C s
213 -5.767032 8 C s 242 4.183117 9 C s
14 -3.152782 1 C s 127 2.791953 5 C px
273 -2.688790 10 C py 43 2.636773 2 C s
Vector 370 Occ=0.000000D+00 E= 4.145047D+00
MO Center= 1.4D+00, 3.9D-01, 2.3D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.056898 7 C s 126 4.304682 5 C s
213 -4.201611 8 C s 257 -4.097115 9 C dxy
439 -3.645522 20 H s 141 3.143675 5 C dxy
286 -3.090978 10 C dxy 242 -2.983347 9 C s
180 -2.829672 7 C s 209 2.730360 8 C s
Vector 371 Occ=0.000000D+00 E= 4.153339D+00
MO Center= -2.7D+00, 4.7D-01, 1.5D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.898303 4 O s 184 -3.660525 7 C s
419 -2.572074 18 H s 155 2.558416 6 C s
242 -2.547099 9 C s 271 2.480499 10 C s
213 2.208374 8 C s 201 2.121316 7 C dyy
199 2.110214 7 C dxy 180 1.991438 7 C s
Vector 372 Occ=0.000000D+00 E= 4.168317D+00
MO Center= 1.6D+00, 7.9D-01, 3.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 5.957891 9 C s 213 -5.344240 8 C s
409 4.751376 17 H s 439 4.224358 20 H s
155 3.880164 6 C s 259 -3.306428 9 C dyy
209 3.200317 8 C s 170 3.160623 6 C dxy
429 -3.019345 19 H s 238 -2.959642 9 C s
Vector 373 Occ=0.000000D+00 E= 4.188150D+00
MO Center= 6.0D-01, 2.9D-01, 2.8D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 9.668339 6 C s 184 -8.230149 7 C s
213 7.134610 8 C s 242 -4.529229 9 C s
300 4.109110 11 C s 126 -3.669772 5 C s
288 3.652811 10 C dyy 286 3.116710 10 C dxy
214 -3.015052 8 C px 186 2.813733 7 C py
Vector 374 Occ=0.000000D+00 E= 4.222529D+00
MO Center= 8.8D-01, 6.4D-01, 3.3D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 10.227268 6 C s 242 -9.419542 9 C s
184 -9.019498 7 C s 213 8.594926 8 C s
126 -6.586556 5 C s 151 -4.887942 6 C s
271 4.660994 10 C s 238 4.501505 9 C s
180 4.241564 7 C s 169 -3.763303 6 C dxx
Vector 375 Occ=0.000000D+00 E= 4.255507D+00
MO Center= 3.6D-01, -4.2D-01, 2.5D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 4.272487 8 C s 184 -3.738664 7 C s
170 -3.686230 6 C dxy 199 -3.272674 7 C dxy
217 -2.930757 8 C s 271 -2.915934 10 C s
68 -2.665255 3 O s 450 2.457900 21 H s
159 2.369325 6 C s 230 -2.102942 8 C dyy
Vector 376 Occ=0.000000D+00 E= 4.265835D+00
MO Center= 1.1D+00, 5.4D-01, 3.4D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
244 -2.568654 9 C py 213 2.482076 8 C s
184 2.107843 7 C s 156 -2.091677 6 C px
272 -2.018083 10 C px 126 -1.853205 5 C s
257 1.751420 9 C dxy 215 -1.731533 8 C py
155 1.715257 6 C s 243 -1.682086 9 C px
Vector 377 Occ=0.000000D+00 E= 4.269143D+00
MO Center= -1.4D+00, 6.3D-01, 2.3D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.889634 5 C s 68 2.369846 3 O s
242 2.364568 9 C s 273 -2.355269 10 C py
217 2.247730 8 C s 39 -2.227947 2 C s
127 2.052954 5 C px 213 -2.051587 8 C s
271 -1.975794 10 C s 97 1.731385 4 O s
Vector 378 Occ=0.000000D+00 E= 4.294150D+00
MO Center= 1.0D+00, 2.8D-01, 2.5D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 4.339016 10 C s 156 3.722389 6 C px
155 3.234252 6 C s 184 -3.167132 7 C s
185 3.167217 7 C px 126 -3.039379 5 C s
122 2.677376 5 C s 288 -2.454434 10 C dyy
128 2.440464 5 C py 329 -2.355473 12 O s
Vector 379 Occ=0.000000D+00 E= 4.333090D+00
MO Center= 1.7D+00, 7.9D-01, 3.3D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 5.065079 8 C py 126 4.474951 5 C s
185 -4.286877 7 C px 243 3.911890 9 C px
159 3.878597 6 C s 217 -3.889844 8 C s
300 -3.736066 11 C s 140 3.671664 5 C dxx
156 -3.622155 6 C px 304 -3.438401 11 C s
Vector 380 Occ=0.000000D+00 E= 4.395744D+00
MO Center= -8.5D-01, -1.2D+00, 3.4D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 3.230112 9 C s 213 -2.633036 8 C s
128 -2.334424 5 C py 271 -2.286226 10 C s
288 -2.284356 10 C dyy 273 -2.176549 10 C py
315 2.145801 11 C dxy 156 -1.998584 6 C px
127 1.829579 5 C px 215 1.804847 8 C py
Vector 381 Occ=0.000000D+00 E= 4.402860D+00
MO Center= 1.2D+00, 5.9D-01, 3.5D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 5.918856 5 C py 272 -5.558767 10 C px
185 5.288203 7 C px 215 -5.279277 8 C py
156 5.214076 6 C px 243 -4.368437 9 C px
213 4.058230 8 C s 244 -3.926577 9 C py
409 3.652656 17 H s 126 3.300625 5 C s
Vector 382 Occ=0.000000D+00 E= 4.439647D+00
MO Center= 1.5D+00, 4.7D-01, 3.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.018614 5 C s 429 -6.178414 19 H s
217 -6.071936 8 C s 128 -6.031926 5 C py
272 5.776174 10 C px 227 5.588122 8 C dxx
439 4.542805 20 H s 159 4.437416 6 C s
257 3.712033 9 C dxy 419 3.579980 18 H s
Vector 383 Occ=0.000000D+00 E= 4.568194D+00
MO Center= 1.2D+00, -2.9D-01, 1.6D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
439 5.035447 20 H s 170 4.965228 6 C dxy
199 3.906069 7 C dxy 300 3.450877 11 C s
184 3.237723 7 C s 259 -3.065402 9 C dyy
217 -2.798651 8 C s 419 -2.779131 18 H s
409 2.653705 17 H s 143 -2.263875 5 C dyy
Vector 384 Occ=0.000000D+00 E= 4.622918D+00
MO Center= 1.4D+00, 4.8D-01, 3.0D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.522636 5 C s 271 -9.943431 10 C s
242 8.311141 9 C s 213 -7.410814 8 C s
143 -7.244575 5 C dyy 286 -7.111872 10 C dxy
155 -6.626611 6 C s 151 6.411104 6 C s
209 6.123438 8 C s 419 6.045543 18 H s
Vector 385 Occ=0.000000D+00 E= 4.678966D+00
MO Center= -3.1D+00, 7.6D-01, -1.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.576681 1 C s 43 -4.681260 2 C s
39 2.047433 2 C s 6 1.841656 1 C s
44 1.723720 2 C px 36 1.579562 2 C px
10 -1.518956 1 C s 7 1.493698 1 C px
24 1.430213 1 C dxx 53 -1.403734 2 C dxx
Vector 386 Occ=0.000000D+00 E= 4.727104D+00
MO Center= 2.3D+00, 8.1D-01, 3.2D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -4.309001 10 C s 184 4.208203 7 C s
242 3.746672 9 C s 155 -2.716560 6 C s
286 -2.702235 10 C dxy 217 2.483661 8 C s
131 2.432229 5 C px 429 -2.430822 19 H s
126 2.077987 5 C s 300 -2.055052 11 C s
Vector 387 Occ=0.000000D+00 E= 4.780968D+00
MO Center= 1.2D+00, 7.3D-01, 3.6D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.402602 6 C s 242 -3.525231 9 C s
170 -3.175194 6 C dxy 409 -3.059381 17 H s
257 2.635204 9 C dxy 439 2.023000 20 H s
272 1.982037 10 C px 127 -1.890323 5 C px
160 -1.720254 6 C px 126 1.687584 5 C s
Vector 388 Occ=0.000000D+00 E= 4.988423D+00
MO Center= 1.4D+00, 1.9D-01, 2.5D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.269746 5 C s 101 -1.892576 4 O s
14 -1.807634 1 C s 271 1.776671 10 C s
304 1.776420 11 C s 122 -1.742972 5 C s
277 1.664045 10 C py 429 1.656447 19 H s
300 1.645152 11 C s 239 -1.628928 9 C px
Vector 389 Occ=0.000000D+00 E= 5.047695D+00
MO Center= -3.3D+00, 5.1D-01, -1.1D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 1.151826 5 C py 8 -0.982020 1 C py
272 -0.938828 10 C px 271 0.881511 10 C s
393 -0.863732 15 H py 9 -0.833479 1 C pz
389 -0.833220 15 H s 155 -0.778444 6 C s
384 -0.749647 14 H pz 390 0.679523 15 H s
Vector 390 Occ=0.000000D+00 E= 5.078983D+00
MO Center= -8.7D-01, -2.1D+00, 1.2D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
357 1.414637 13 O pz 353 -1.136437 13 O pz
217 1.083779 8 C s 361 -1.046346 13 O pz
188 0.773884 7 C s 126 -0.752427 5 C s
304 -0.723597 11 C s 14 -0.691302 1 C s
273 0.642279 10 C py 248 -0.634900 9 C py
Vector 391 Occ=0.000000D+00 E= 5.105829D+00
MO Center= 3.0D-01, 4.5D-01, 5.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.431936 2 C s 286 -1.364547 10 C dxy
14 -1.238990 1 C s 124 1.194342 5 C py
182 1.126407 7 C py 126 1.007939 5 C s
180 -0.995013 7 C s 228 -0.989344 8 C dxy
153 0.983014 6 C py 201 -0.966853 7 C dyy
Vector 392 Occ=0.000000D+00 E= 5.116678D+00
MO Center= -1.8D+00, 1.0D+00, -3.9D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.274445 1 C s 43 -2.229256 2 C s
126 -1.465448 5 C s 44 1.186752 2 C px
131 -1.046879 5 C px 188 -1.014827 7 C s
39 0.949074 2 C s 8 -0.901275 1 C py
124 0.873337 5 C py 399 0.844870 16 H s
Vector 393 Occ=0.000000D+00 E= 5.120756D+00
MO Center= 1.7D-01, -1.6D+00, -3.8D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.702542 5 C s 304 -1.390882 11 C s
217 1.365699 8 C s 188 1.314642 7 C s
131 1.245038 5 C px 248 -1.190702 9 C py
14 1.182773 1 C s 328 -1.175263 12 O pz
160 -1.165083 6 C px 324 0.943437 12 O pz
Vector 394 Occ=0.000000D+00 E= 5.130870D+00
MO Center= 1.8D+00, 5.0D-01, 2.5D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 1.900578 6 C px 300 1.583060 11 C s
248 1.565671 9 C py 217 -1.515219 8 C s
151 -1.484292 6 C s 188 -1.450525 7 C s
155 1.354833 6 C s 180 1.308135 7 C s
169 -1.282480 6 C dxx 126 -1.257365 5 C s
Vector 395 Occ=0.000000D+00 E= 5.138811D+00
MO Center= -1.1D+00, 1.1D+00, -6.6D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 0.998239 6 C px 66 -0.903861 3 O py
67 -0.861875 3 O pz 184 -0.863117 7 C s
97 -0.856356 4 O s 127 -0.831001 5 C px
209 0.772732 8 C s 141 0.759335 5 C dxy
62 0.700416 3 O py 63 0.687669 3 O pz
Vector 396 Occ=0.000000D+00 E= 5.238113D+00
MO Center= 9.9D-01, 7.6D-01, 3.7D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 4.180458 8 C dxx 201 -3.727112 7 C dyy
257 3.408718 9 C dxy 419 3.155160 18 H s
429 -3.133520 19 H s 273 3.077192 10 C py
128 2.675712 5 C py 180 -2.609202 7 C s
209 2.532020 8 C s 170 -2.231895 6 C dxy
Vector 397 Occ=0.000000D+00 E= 5.252618D+00
MO Center= 9.9D-01, 6.8D-01, 3.3D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 3.729043 8 C dxx 199 -3.679373 7 C dxy
272 3.482755 10 C px 128 -3.375478 5 C py
429 -3.054340 19 H s 170 -2.925316 6 C dxy
155 2.781896 6 C s 419 2.703179 18 H s
259 -2.547411 9 C dyy 201 -2.308802 7 C dyy
Vector 398 Occ=0.000000D+00 E= 5.331181D+00
MO Center= -2.2D-01, 7.2D-01, -3.7D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.148414 1 C s 217 3.063341 8 C s
101 2.847502 4 O s 43 -2.461221 2 C s
40 -2.253772 2 C px 159 -2.206419 6 C s
39 -2.038581 2 C s 141 1.949173 5 C dxy
44 1.840334 2 C px 228 1.784605 8 C dxy
Vector 399 Occ=0.000000D+00 E= 5.359180D+00
MO Center= -4.8D-01, 5.6D-01, -3.8D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.620229 1 C s 128 -3.503149 5 C py
43 -2.946848 2 C s 272 2.786653 10 C px
155 2.244287 6 C s 44 2.032032 2 C px
271 -1.827195 10 C s 157 -1.695305 6 C py
40 -1.662979 2 C px 141 -1.580150 5 C dxy
Vector 400 Occ=0.000000D+00 E= 5.418559D+00
MO Center= 8.1D-01, -1.7D+00, -2.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 3.514212 10 C dxy 273 -2.831932 10 C py
141 -2.605085 5 C dxy 124 -2.073154 5 C py
302 -1.876109 11 C py 358 -1.701895 13 O s
128 -1.572450 5 C py 288 -1.569355 10 C dyy
127 1.509154 5 C px 301 -1.506928 11 C px
Vector 401 Occ=0.000000D+00 E= 5.619186D+00
MO Center= -1.3D+00, 5.2D-01, 1.6D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
273 3.319449 10 C py 271 2.823821 10 C s
217 2.423676 8 C s 140 -2.404775 5 C dxx
127 -2.298879 5 C px 170 -2.308207 6 C dxy
300 2.228545 11 C s 128 2.192979 5 C py
39 2.124887 2 C s 43 -2.027215 2 C s
Vector 402 Occ=0.000000D+00 E= 5.746718D+00
MO Center= -6.3D-01, -2.0D+00, 1.3D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 3.449308 10 C s 126 -2.941015 5 C s
272 -2.361794 10 C px 285 -2.248521 10 C dxx
300 -1.903567 11 C s 329 -1.733218 12 O s
362 1.733471 13 O s 302 -1.696482 11 C py
128 1.665613 5 C py 143 1.629233 5 C dyy
Vector 403 Occ=0.000000D+00 E= 5.928644D+00
MO Center= -9.9D-01, 3.9D-01, 2.8D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -4.772738 6 C s 271 -4.596291 10 C s
127 4.339022 5 C px 242 3.838211 9 C s
184 3.107844 7 C s 126 3.058299 5 C s
272 -2.883487 10 C px 273 -2.500499 10 C py
170 2.303742 6 C dxy 213 -2.087051 8 C s
Vector 404 Occ=0.000000D+00 E= 6.114213D+00
MO Center= -3.2D-01, -2.1D+00, 2.0D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 3.396724 10 C dxy 155 2.526135 6 C s
257 1.961983 9 C dxy 242 -1.935349 9 C s
143 1.796205 5 C dyy 298 -1.701053 11 C py
126 -1.572247 5 C s 128 -1.549896 5 C py
184 -1.517546 7 C s 272 1.440102 10 C px
Vector 405 Occ=0.000000D+00 E= 6.314141D+00
MO Center= -1.6D+00, 1.5D+00, -9.0D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 2.315912 2 C s 155 -2.245553 6 C s
39 -2.001919 2 C s 38 -1.972189 2 C pz
37 1.797376 2 C py 67 -1.601783 3 O pz
66 1.496919 3 O py 126 1.454204 5 C s
184 1.393071 7 C s 57 -1.363851 2 C dyz
Vector 406 Occ=0.000000D+00 E= 6.453523D+00
MO Center= 4.7D-01, -2.6D+00, -2.6D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 2.700606 9 C s 315 2.390643 11 C dxy
297 -2.111337 11 C px 285 1.865868 10 C dxx
298 1.805727 11 C py 317 -1.792950 11 C dyy
296 -1.619510 11 C s 238 -1.566106 9 C s
327 1.559390 12 O py 213 -1.476218 8 C s
Vector 407 Occ=0.000000D+00 E= 6.822281D+00
MO Center= 5.3D-01, -2.5D+00, -4.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.380151 5 C s 339 -1.249072 12 O dxz
341 -0.979553 12 O dyz 272 0.750736 10 C px
368 -0.751993 13 O dxz 273 -0.745035 10 C py
155 -0.656683 6 C s 345 0.625188 12 O dxz
347 0.497591 12 O dyz 131 -0.461857 5 C px
Vector 408 Occ=0.000000D+00 E= 6.830931D+00
MO Center= -1.4D+00, 1.4D+00, -1.0D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 1.286060 3 O dxy 156 -1.164258 6 C px
78 1.094126 3 O dxz 97 0.909278 4 O s
128 -0.817954 5 C py 83 -0.678883 3 O dxy
126 -0.631119 5 C s 84 -0.583256 3 O dxz
185 -0.584057 7 C px 304 -0.585972 11 C s
Vector 409 Occ=0.000000D+00 E= 6.896464D+00
MO Center= -1.5D+00, 1.6D+00, -1.1D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 1.380261 5 C px 97 1.212617 4 O s
101 1.190614 4 O s 273 -1.015836 10 C py
155 -0.938045 6 C s 80 0.919361 3 O dyz
184 0.919357 7 C s 43 0.887550 2 C s
39 -0.876918 2 C s 76 -0.834053 3 O dxx
Vector 410 Occ=0.000000D+00 E= 6.912612D+00
MO Center= -5.5D-01, -2.3D+00, 1.4D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
370 1.525711 13 O dyz 217 1.308293 8 C s
272 -1.274808 10 C px 128 1.160509 5 C py
155 -1.086485 6 C s 97 1.080270 4 O s
242 1.008041 9 C s 376 -0.928044 13 O dyz
160 -0.795683 6 C px 159 -0.706249 6 C s
Vector 411 Occ=0.000000D+00 E= 6.942618D+00
MO Center= 8.7D-01, -2.7D+00, -4.9D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.506663 5 C s 301 -1.234361 11 C px
273 -1.223733 10 C py 358 -1.164561 13 O s
338 1.097979 12 O dxy 315 1.046018 11 C dxy
127 1.019346 5 C px 329 0.968516 12 O s
271 -0.921806 10 C s 362 -0.914383 13 O s
Vector 412 Occ=0.000000D+00 E= 7.015611D+00
MO Center= -1.3D+00, 6.8D-01, -4.9D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 1.760233 5 C py 155 -1.451652 6 C s
271 1.382174 10 C s 272 -1.358703 10 C px
141 -1.010592 5 C dxy 242 0.898301 9 C s
170 -0.834299 6 C dxy 107 0.794210 4 O dxz
273 0.781795 10 C py 43 -0.646308 2 C s
Vector 413 Occ=0.000000D+00 E= 7.024244D+00
MO Center= -6.4D-01, -1.8D+00, -9.0D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 1.337041 13 O dxz 155 1.006632 6 C s
374 -0.947858 13 O dxz 271 -0.837411 10 C s
170 0.807624 6 C dxy 128 -0.672191 5 C py
286 -0.668199 10 C dxy 43 0.655505 2 C s
339 -0.580610 12 O dxz 316 -0.538537 11 C dxz
Vector 414 Occ=0.000000D+00 E= 7.060531D+00
MO Center= -1.2D+00, 5.2D-01, 5.4D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.596277 4 O s 217 1.440035 8 C s
155 -1.343074 6 C s 109 1.327183 4 O dyz
122 -1.093143 5 C s 126 1.085990 5 C s
115 -0.991161 4 O dyz 140 -0.981747 5 C dxx
128 0.853153 5 C py 160 -0.827679 6 C px
Vector 415 Occ=0.000000D+00 E= 7.112926D+00
MO Center= -5.8D-01, -6.5D-01, -1.8D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 1.064393 11 C dxy 286 1.024185 10 C dxy
170 -0.897352 6 C dxy 126 0.842517 5 C s
257 0.695702 9 C dxy 140 -0.661975 5 C dxx
409 -0.641028 17 H s 143 0.613224 5 C dyy
341 -0.582254 12 O dyz 43 -0.567178 2 C s
Vector 416 Occ=0.000000D+00 E= 7.125478D+00
MO Center= -3.4D-02, -1.6D+00, -3.4D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
341 1.019324 12 O dyz 286 0.943514 10 C dxy
170 -0.831896 6 C dxy 347 -0.775387 12 O dyz
257 0.700068 9 C dxy 370 -0.669222 13 O dyz
339 -0.619481 12 O dxz 143 0.605945 5 C dyy
318 -0.589921 11 C dyz 199 -0.559893 7 C dxy
Vector 417 Occ=0.000000D+00 E= 7.193668D+00
MO Center= -1.1D+00, 3.3D-02, -1.8D-03, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 -1.241139 5 C dxy 286 -1.204906 10 C dxy
107 1.135054 4 O dxz 106 1.013163 4 O dxy
113 -0.972576 4 O dxz 97 -0.949801 4 O s
257 -0.937332 9 C dxy 112 -0.886587 4 O dxy
271 0.813496 10 C s 358 -0.816739 13 O s
Vector 418 Occ=0.000000D+00 E= 7.273438D+00
MO Center= -4.2D-01, -1.9D+00, -1.3D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 4.405564 13 O s 329 -3.006751 12 O s
301 2.878817 11 C px 126 -2.166578 5 C s
272 -2.044002 10 C px 68 1.667258 3 O s
333 -1.487999 12 O s 302 -1.431060 11 C py
362 1.390060 13 O s 271 1.355516 10 C s
Vector 419 Occ=0.000000D+00 E= 7.289037D+00
MO Center= -1.4D+00, 9.9D-01, -7.8D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.250321 3 O s 39 1.980667 2 C s
42 1.948821 2 C pz 101 -1.912405 4 O s
41 -1.773590 2 C py 56 -1.389904 2 C dyy
300 1.340046 11 C s 58 -1.320754 2 C dzz
242 -1.233529 9 C s 69 -1.211252 3 O px
Vector 420 Occ=0.000000D+00 E= 7.323433D+00
MO Center= 2.2D-01, -1.8D+00, -4.8D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.408238 3 O s 329 2.361263 12 O s
317 -2.139178 11 C dyy 286 1.954054 10 C dxy
242 1.520792 9 C s 97 1.441305 4 O s
271 -1.410439 10 C s 330 -1.272344 12 O px
257 1.231579 9 C dxy 304 1.148494 11 C s
Vector 421 Occ=0.000000D+00 E= 7.365722D+00
MO Center= -7.9D-01, -8.4D-02, -6.1D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.034192 3 O s 97 2.695856 4 O s
53 -1.896317 2 C dxx 358 1.760221 13 O s
10 -1.576368 1 C s 39 1.306233 2 C s
35 -1.232515 2 C s 71 1.161987 3 O pz
86 -1.159734 3 O dyz 127 1.137507 5 C px
Vector 422 Occ=0.000000D+00 E= 7.387635D+00
MO Center= -2.4D-01, -1.8D+00, -2.3D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 4.205464 13 O s 329 3.599251 12 O s
314 -2.292386 11 C dxx 126 2.252820 5 C s
68 -2.202202 3 O s 242 1.980834 9 C s
296 -1.740069 11 C s 317 -1.670988 11 C dyy
331 1.612653 12 O py 449 -1.568114 21 H s
Vector 423 Occ=0.000000D+00 E= 7.468012D+00
MO Center= -1.1D+00, -2.6D-01, 1.5D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.800945 5 C s 97 2.296218 4 O s
14 -2.029141 1 C s 155 -1.856512 6 C s
43 1.725590 2 C s 271 -1.697787 10 C s
213 -1.597150 8 C s 329 1.552939 12 O s
68 1.506064 3 O s 35 -1.439471 2 C s
Vector 424 Occ=0.000000D+00 E= 7.489939D+00
MO Center= -8.2D-01, -1.3D+00, 9.1D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 2.481801 12 O s 126 1.951461 5 C s
217 1.880372 8 C s 300 1.801573 11 C s
159 -1.776702 6 C s 304 1.692475 11 C s
314 -1.667101 11 C dxx 43 -1.635701 2 C s
141 1.582581 5 C dxy 296 -1.582234 11 C s
Vector 425 Occ=0.000000D+00 E= 7.578405D+00
MO Center= -1.0D+00, -6.2D-01, 2.5D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.688845 4 O s 155 -2.383108 6 C s
127 2.306381 5 C px 98 2.241654 4 O px
122 -1.949391 5 C s 242 1.499922 9 C s
271 -1.502865 10 C s 272 -1.324589 10 C px
143 -1.230934 5 C dyy 373 1.188842 13 O dxy
Vector 426 Occ=0.000000D+00 E= 7.642361D+00
MO Center= -9.0D-01, -1.2D+00, 2.1D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
273 -2.288625 10 C py 97 2.265318 4 O s
127 2.031104 5 C px 358 2.011390 13 O s
98 1.883357 4 O px 449 -1.852843 21 H s
140 -1.668383 5 C dxx 122 -1.631599 5 C s
126 1.586227 5 C s 302 -1.371573 11 C py
Vector 427 Occ=0.000000D+00 E= 8.617844D+00
MO Center= 1.8D+00, 7.3D-01, 3.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 3.578674 8 C s 126 3.346911 5 C s
180 3.358190 7 C s 151 3.046710 6 C s
238 3.059643 9 C s 14 2.641490 1 C s
184 2.627575 7 C s 267 2.434033 10 C s
43 -2.355732 2 C s 242 2.107961 9 C s
Vector 428 Occ=0.000000D+00 E= 8.743573D+00
MO Center= 1.5D+00, 4.5D-01, 2.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 -3.770038 9 C s 151 3.682447 6 C s
267 -3.596167 10 C s 180 3.018128 7 C s
271 -2.706282 10 C s 184 2.612300 7 C s
155 2.493686 6 C s 242 -2.302214 9 C s
284 1.684628 10 C dzz 255 1.668331 9 C dzz
Vector 429 Occ=0.000000D+00 E= 8.754073D+00
MO Center= 1.2D+00, 5.1D-01, 3.2D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.080872 5 C s 122 3.662145 5 C s
209 -3.486569 8 C s 213 -3.123270 8 C s
267 3.031192 10 C s 151 2.489437 6 C s
140 -2.425026 5 C dxx 134 -2.036227 5 C dxx
139 -2.043832 5 C dzz 137 -2.008196 5 C dyy
Vector 430 Occ=0.000000D+00 E= 8.827714D+00
MO Center= -3.2D+00, 8.4D-01, -2.1D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.283584 1 C s 6 6.048406 1 C s
39 3.813538 2 C s 14 3.586309 1 C s
43 -3.366877 2 C s 18 -2.869002 1 C dxx
21 -2.866727 1 C dyy 23 -2.865366 1 C dzz
35 2.580064 2 C s 27 -2.225427 1 C dyy
Vector 431 Occ=0.000000D+00 E= 8.892969D+00
MO Center= -1.9D+00, 5.9D-01, -3.5D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.006678 2 C s 10 -5.166046 1 C s
35 4.486060 2 C s 300 -2.644614 11 C s
50 -2.583155 2 C dyy 52 -2.588807 2 C dzz
56 -2.572259 2 C dyy 58 -2.583960 2 C dzz
47 -2.524686 2 C dxx 53 -2.450598 2 C dxx
Vector 432 Occ=0.000000D+00 E= 8.900264D+00
MO Center= 5.6D-02, -1.5D+00, -1.4D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 7.452137 11 C s 296 5.121472 11 C s
39 3.820334 2 C s 308 -2.775667 11 C dxx
311 -2.778783 11 C dyy 313 -2.769152 11 C dzz
314 -2.737955 11 C dxx 304 2.686187 11 C s
317 -2.578674 11 C dyy 319 -2.538825 11 C dzz
Vector 433 Occ=0.000000D+00 E= 8.971161D+00
MO Center= 1.5D+00, 6.8D-01, 3.4D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.775189 7 C s 271 5.493544 10 C s
155 -4.268573 6 C s 242 -4.103947 9 C s
188 -3.612922 7 C s 304 3.557193 11 C s
180 3.379082 7 C s 267 2.730607 10 C s
151 -2.612680 6 C s 300 -2.520925 11 C s
Vector 434 Occ=0.000000D+00 E= 8.990788D+00
MO Center= 1.6D+00, 5.0D-01, 3.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.047207 5 C s 213 5.547655 8 C s
155 -4.539184 6 C s 217 -4.318547 8 C s
159 3.579743 6 C s 242 -3.518550 9 C s
209 3.241875 8 C s 122 2.544422 5 C s
271 -2.402581 10 C s 238 -2.372696 9 C s
Vector 435 Occ=0.000000D+00 E= 9.101391D+00
MO Center= 1.5D+00, 4.0D-01, 2.8D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.054105 5 C s 271 -7.981920 10 C s
242 6.885407 9 C s 155 -6.554229 6 C s
213 -6.185241 8 C s 184 5.986743 7 C s
300 2.809371 11 C s 238 2.325302 9 C s
209 -2.157723 8 C s 151 -2.069761 6 C s
Vector 436 Occ=0.000000D+00 E= 1.772806D+01
MO Center= -1.3D-01, -2.4D+00, -1.6D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
354 5.873228 13 O s 325 4.957673 12 O s
358 4.326558 13 O s 329 3.880836 12 O s
217 2.762740 8 C s 366 -2.489084 13 O dxx
369 -2.492222 13 O dyy 371 -2.500932 13 O dzz
337 -2.096344 12 O dxx 340 -2.101263 12 O dyy
Vector 437 Occ=0.000000D+00 E= 1.785533D+01
MO Center= -1.6D+00, 1.6D+00, -1.1D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 7.264552 3 O s 68 6.882794 3 O s
76 -3.178771 3 O dxx 79 -3.183565 3 O dyy
81 -3.184036 3 O dzz 82 -2.724609 3 O dxx
85 -2.680798 3 O dyy 87 -2.672991 3 O dzz
217 -2.646580 8 C s 72 -2.453638 3 O s
Vector 438 Occ=0.000000D+00 E= 1.797413D+01
MO Center= 1.7D-01, -2.4D+00, -2.3D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 6.147015 12 O s 325 5.561585 12 O s
358 -4.911639 13 O s 354 -4.481410 13 O s
126 2.626377 5 C s 337 -2.480566 12 O dxx
340 -2.488551 12 O dyy 342 -2.485345 12 O dzz
348 -2.175483 12 O dzz 343 -2.150157 12 O dxx
Vector 439 Occ=0.000000D+00 E= 1.801090D+01
MO Center= -1.2D+00, 1.9D-01, 3.6D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.675732 4 O s 93 6.961197 4 O s
108 -3.170764 4 O dyy 105 -3.147505 4 O dxx
110 -3.161785 4 O dzz 111 -2.957762 4 O dxx
116 -2.866683 4 O dzz 114 -2.851736 4 O dyy
127 2.378810 5 C px 68 -2.190369 3 O s
Vector 440 Occ=0.000000D+00 E= 3.480549D+01
MO Center= 1.8D+00, 6.2D-01, 3.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.034141 5 C s 242 3.279774 9 C s
209 3.201023 8 C s 184 3.140165 7 C s
14 3.035527 1 C s 151 2.865936 6 C s
238 2.731833 9 C s 180 2.668167 7 C s
43 -2.390084 2 C s 267 2.180812 10 C s
Vector 441 Occ=0.000000D+00 E= 3.533354D+01
MO Center= -3.1D+00, 8.1D-01, -1.6D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.637964 1 C s 6 5.621049 1 C s
14 4.407465 1 C s 43 -4.192563 2 C s
2 -4.146508 1 C s 39 3.931915 2 C s
18 -2.539702 1 C dxx 21 -2.526274 1 C dyy
23 -2.524160 1 C dzz 24 -2.485050 1 C dxx
Vector 442 Occ=0.000000D+00 E= 3.580445D+01
MO Center= 1.4D+00, 7.4D-02, 2.0D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 6.981234 11 C s 184 -5.566863 7 C s
242 4.238339 9 C s 271 -4.197413 10 C s
180 -3.836649 7 C s 176 3.008165 7 C s
296 2.822936 11 C s 292 -2.707607 11 C s
14 -2.644539 1 C s 43 2.650293 2 C s
Vector 443 Occ=0.000000D+00 E= 3.586482D+01
MO Center= -1.8D+00, 1.0D+00, -3.1D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.215785 2 C s 10 -5.779164 1 C s
35 4.190145 2 C s 31 -4.111497 2 C s
53 -3.304056 2 C dxx 56 -3.248122 2 C dyy
58 -3.179963 2 C dzz 50 -2.530737 2 C dyy
52 -2.527115 2 C dzz 47 -2.496053 2 C dxx
Vector 444 Occ=0.000000D+00 E= 3.595193D+01
MO Center= 1.6D+00, 9.7D-01, 3.9D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.272459 6 C s 213 -5.221229 8 C s
217 5.027055 8 C s 242 4.444249 9 C s
151 3.696229 6 C s 147 -3.195109 6 C s
209 -3.105462 8 C s 160 -3.011881 6 C px
172 -2.731610 6 C dyy 159 -2.644710 6 C s
Vector 445 Occ=0.000000D+00 E= 3.612779D+01
MO Center= 1.4D+00, -4.6D-01, 1.1D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.814091 8 C s 304 -5.273089 11 C s
188 4.734059 7 C s 184 -4.169024 7 C s
267 -3.870830 10 C s 271 -3.787934 10 C s
300 -3.752877 11 C s 296 -3.544642 11 C s
209 3.225747 8 C s 159 3.027556 6 C s
Vector 446 Occ=0.000000D+00 E= 3.627978D+01
MO Center= 1.2D+00, -4.9D-01, 1.2D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 5.101923 10 C s 300 -4.640547 11 C s
238 4.449341 9 C s 126 -3.964847 5 C s
151 -3.370985 6 C s 234 -2.756927 9 C s
285 -2.392887 10 C dxx 292 2.275525 11 C s
296 -2.223658 11 C s 127 -2.209949 5 C px
Vector 447 Occ=0.000000D+00 E= 3.636819D+01
MO Center= 7.7D-01, 2.7D-01, 2.7D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.905344 5 C s 122 3.688454 5 C s
242 -3.314271 9 C s 267 3.167466 10 C s
180 -3.120591 7 C s 118 -3.068386 5 C s
140 -2.966305 5 C dxx 217 -2.830323 8 C s
184 -2.592162 7 C s 271 2.463756 10 C s
Vector 448 Occ=0.000000D+00 E= 3.681875D+01
MO Center= 9.3D-01, 4.0D-01, 3.1D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.089276 5 C s 271 -5.704607 10 C s
155 -4.471683 6 C s 122 4.088452 5 C s
242 3.865782 9 C s 300 3.477739 11 C s
118 -3.119950 5 C s 209 -2.917767 8 C s
151 -2.869295 6 C s 238 2.852531 9 C s
Vector 449 Occ=0.000000D+00 E= 6.720799D+01
MO Center= 1.2D-01, -2.4D+00, -3.0D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 4.643794 12 O s 325 3.902817 12 O s
354 3.423362 13 O s 358 3.308934 13 O s
321 -3.176498 12 O s 217 2.728299 8 C s
350 -2.729560 13 O s 159 -2.046137 6 C s
320 1.988691 12 O s 343 -1.815827 12 O dxx
Vector 450 Occ=0.000000D+00 E= 6.766298D+01
MO Center= -1.5D+00, 1.5D+00, -1.2D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.245592 3 O s 64 4.993112 3 O s
60 -4.211636 3 O s 59 2.620171 3 O s
217 -2.589355 8 C s 82 -2.523422 3 O dxx
72 -2.478645 3 O s 85 -2.490771 3 O dyy
87 -2.486283 3 O dzz 76 -2.292782 3 O dxx
Vector 451 Occ=0.000000D+00 E= 6.805348D+01
MO Center= -3.3D-02, -2.6D+00, -1.6D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 -5.925059 13 O s 329 5.847404 12 O s
354 -3.805768 13 O s 325 3.363295 12 O s
350 3.266913 13 O s 321 -2.931726 12 O s
126 2.521769 5 C s 272 2.177790 10 C px
377 2.040095 13 O dzz 349 -2.022401 13 O s
Vector 452 Occ=0.000000D+00 E= 6.895291D+01
MO Center= -1.2D+00, 3.4D-01, 4.7D-01, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.692993 4 O s 93 5.100971 4 O s
89 -4.473210 4 O s 217 -3.219975 8 C s
127 3.066314 5 C px 111 -3.034269 4 O dxx
116 -2.936039 4 O dzz 114 -2.906525 4 O dyy
88 2.741540 4 O s 108 -2.493122 4 O dyy
center of mass
--------------
x = 0.03341907 y = -0.05443998 z = -0.01828368
moments of inertia (a.u.)
------------------
1836.534758735969 271.257932213893 -224.761748213631
271.257932213893 2357.574282277038 -39.125587914448
-224.761748213631 -39.125587914448 3857.813620759175
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -47.000000 -47.000000 94.000000
1 1 0 0 -0.635274 -0.317637 -0.317637 0.000000
1 0 1 0 1.592694 0.796347 0.796347 -0.000000
1 0 0 1 0.879926 0.439963 0.439963 0.000000
2 2 0 0 -42.338781 -637.063291 -637.063291 1231.787800
2 1 1 0 3.078918 69.174127 69.174127 -135.269337
2 1 0 1 -0.349068 -59.135461 -59.135461 117.921854
2 0 2 0 -65.376675 -469.416695 -469.416695 873.456715
2 0 1 1 1.756366 -12.021406 -12.021406 25.799177
2 0 0 2 -58.315246 -73.781459 -73.781459 89.247673
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 21
No. of electrons : 94
Alpha electrons : 47
Beta electrons : 47
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: 457
number of shells: 191
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-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.
--- ---------- --------- --------- ---------
C 0.70 49 20.0 434
O 0.60 49 19.0 434
H 0.35 45 21.0 434
Grid pruning is: on
Number of quadrature shells: 997
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=pbe0 formula=C9H8O4 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -6.585490 1.452498 -0.277961 -0.004473 -0.000627 0.000383
2 C -3.859545 2.052530 -0.777372 -0.003869 -0.000075 0.000057
3 O -3.043325 3.478940 -2.319780 0.001963 0.004306 -0.005005
4 O -2.326892 0.662462 0.849690 -0.002009 -0.002604 0.003605
5 C 0.312284 0.882568 0.667008 0.004287 0.000263 0.000683
6 C 1.437255 3.212706 1.078626 -0.001896 0.003376 0.001045
7 C 4.049655 3.416315 1.004853 0.001776 0.004088 0.000761
8 C 5.525567 1.293527 0.522697 0.004171 0.000078 -0.000221
9 C 4.377831 -1.023538 0.125904 0.003350 -0.003089 -0.000779
10 C 1.748005 -1.286663 0.197275 0.000163 -0.000370 -0.000061
11 C 0.731631 -3.913641 -0.229331 0.002778 0.002796 -0.000087
12 O 2.053013 -5.610937 -0.960330 0.003623 -0.005802 -0.002376
13 O -1.730890 -4.333763 0.280542 -0.006454 -0.002699 0.001027
14 H -7.012659 1.658495 1.724400 -0.000218 -0.000039 -0.000667
15 H -6.972585 -0.503043 -0.802339 -0.000237 0.000632 0.000178
16 H -7.766225 2.702663 -1.393727 0.000023 -0.000546 0.000524
17 H 0.270381 4.846346 1.434325 0.000973 -0.000903 -0.000110
18 H 4.926262 5.234008 1.322204 -0.000403 -0.000948 -0.000176
19 H 7.560972 1.447088 0.463420 -0.001026 -0.000047 0.000055
20 H 5.478404 -2.700001 -0.249900 -0.000396 0.001505 0.000323
21 H -2.522950 -2.776988 0.830443 -0.002124 0.000705 0.000843
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.07 | 107.08 |
----------------------------------------
| WALL | 0.07 | 107.21 |
----------------------------------------
no constraints, skipping 0.0000000000000000
@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime
@ ---- ---------------- -------- -------- -------- -------- -------- --------
@ 0 -648.17828487 0.0D+00 0.00899 0.00231 0.00000 0.00000 1793.6
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 1.50050 0.00491
2 Stretch 1 14 1.08892 -0.00061
3 Stretch 1 15 1.09079 -0.00060
4 Stretch 1 16 1.08475 -0.00063
5 Stretch 2 3 1.19269 0.00686
6 Stretch 2 4 1.39292 0.00869
7 Stretch 4 5 1.40477 0.00862
8 Stretch 5 6 1.38646 0.00373
9 Stretch 5 10 1.39882 0.00489
10 Stretch 6 7 1.38716 0.00316
11 Stretch 6 17 1.07891 -0.00130
12 Stretch 7 8 1.39175 0.00324
13 Stretch 7 18 1.08102 -0.00104
14 Stretch 8 9 1.38434 0.00305
15 Stretch 8 19 1.08061 -0.00103
16 Stretch 9 10 1.39910 0.00442
17 Stretch 9 20 1.07971 -0.00151
18 Stretch 10 11 1.50755 0.00548
19 Stretch 11 12 1.20220 0.00721
20 Stretch 11 13 1.34919 0.00899
21 Stretch 13 21 0.96903 0.00177
22 Bend 1 2 3 127.05645 -0.00055
23 Bend 1 2 4 109.82455 0.00042
24 Bend 2 1 14 110.47312 0.00017
25 Bend 2 1 15 109.66280 0.00020
26 Bend 2 1 16 109.19712 0.00022
27 Bend 2 4 5 119.50832 0.00272
28 Bend 3 2 4 123.11809 0.00013
29 Bend 4 5 6 119.32763 -0.00014
30 Bend 4 5 10 118.95756 0.00068
31 Bend 5 6 7 119.50923 0.00044
32 Bend 5 6 17 119.62179 -0.00007
33 Bend 5 10 9 117.60469 -0.00087
34 Bend 5 10 11 126.12495 0.00091
35 Bend 6 5 10 121.63712 -0.00054
36 Bend 6 7 8 120.11432 0.00032
37 Bend 6 7 18 119.49760 -0.00013
38 Bend 7 6 17 120.86641 -0.00037
39 Bend 7 8 9 119.76859 0.00039
40 Bend 7 8 19 120.26352 -0.00021
41 Bend 8 7 18 120.38805 -0.00019
42 Bend 8 9 10 121.36240 0.00025
43 Bend 8 9 20 121.26795 -0.00039
44 Bend 9 8 19 119.96758 -0.00018
45 Bend 9 10 11 116.26927 -0.00004
46 Bend 10 9 20 117.36963 0.00014
47 Bend 10 11 12 121.97784 -0.00017
48 Bend 10 11 13 117.81241 0.00118
49 Bend 11 13 21 109.73864 0.00155
50 Bend 12 11 13 120.19939 -0.00102
51 Bend 14 1 15 107.66985 -0.00015
52 Bend 14 1 16 110.42809 -0.00023
53 Bend 15 1 16 109.38698 -0.00021
54 Torsion 1 2 4 5 178.37515 0.00015
55 Torsion 2 4 5 6 61.34897 0.00022
56 Torsion 2 4 5 10 -121.80299 0.00017
57 Torsion 3 2 1 14 -128.65247 0.00001
58 Torsion 3 2 1 15 112.82763 -0.00002
59 Torsion 3 2 1 16 -7.01827 -0.00002
60 Torsion 3 2 4 5 -1.30100 0.00018
61 Torsion 4 2 1 14 51.68741 0.00004
62 Torsion 4 2 1 15 -66.83249 -0.00000
63 Torsion 4 2 1 16 173.32161 0.00000
64 Torsion 4 5 6 7 177.30568 0.00004
65 Torsion 4 5 6 17 -3.27237 0.00004
66 Torsion 4 5 10 9 -177.50711 -0.00004
67 Torsion 4 5 10 11 2.09823 -0.00002
68 Torsion 5 6 7 8 -0.04919 -0.00000
69 Torsion 5 6 7 18 179.88043 -0.00002
70 Torsion 5 10 9 8 0.44794 0.00005
71 Torsion 5 10 9 20 -179.59040 0.00002
72 Torsion 5 10 11 12 169.62474 -0.00010
73 Torsion 5 10 11 13 -11.54462 -0.00016
74 Torsion 6 5 10 9 -0.73485 -0.00008
75 Torsion 6 5 10 11 178.87049 -0.00006
76 Torsion 6 7 8 9 -0.22911 -0.00003
77 Torsion 6 7 8 19 179.97457 -0.00001
78 Torsion 7 6 5 10 0.54507 0.00006
79 Torsion 7 8 9 10 0.02216 0.00000
80 Torsion 7 8 9 20 -179.93800 0.00003
81 Torsion 8 7 6 17 -179.46377 0.00001
82 Torsion 8 9 10 11 -179.19656 0.00003
83 Torsion 9 8 7 18 179.84191 -0.00002
84 Torsion 9 10 11 12 -10.76528 -0.00009
85 Torsion 9 10 11 13 168.06536 -0.00014
86 Torsion 10 5 6 17 179.96703 0.00005
87 Torsion 10 9 8 19 179.81910 -0.00002
88 Torsion 10 11 13 21 1.66923 -0.00005
89 Torsion 11 10 9 20 0.76509 0.00000
90 Torsion 12 11 13 21 -179.47845 -0.00009
91 Torsion 17 6 7 18 0.46584 -0.00001
92 Torsion 18 7 8 19 0.04558 0.00001
93 Torsion 19 8 9 20 -0.14106 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=pbe0 formula=C9H8O4 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 : 21
No. of electrons : 94
Alpha electrons : 47
Beta electrons : 47
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: 457
number of shells: 191
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-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.
--- ---------- --------- --------- ---------
C 0.70 49 20.0 434
O 0.60 49 18.0 434
H 0.35 45 21.0 434
Grid pruning is: on
Number of quadrature shells: 997
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 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.65095E-07
Largest S eigenvalue : 7.94021E-06
!! The overlap matrix has 5 vectors deemed linearly dependent with
eigenvalues:
4.65D-07 1.33D-06 3.46D-06 5.64D-06 7.94D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe0 formula=C9H8O4 charge=0 mult=1
Time after variat. SCF: 1800.7
Time prior to 1st pass: 1800.8
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.08 62083302
Stack Space remaining (MW): 62.26 62256188
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -648.1776968790 -1.43D+03 4.03D-04 7.39D-03 1861.7
d= 0,ls=0.0,diis 2 -648.1785842230 -8.87D-04 7.07D-05 6.52D-04 1921.7
d= 0,ls=0.0,diis 3 -648.1785498006 3.44D-05 4.97D-05 9.96D-04 1981.2
d= 0,ls=0.0,diis 4 -648.1786436876 -9.39D-05 1.24D-05 7.99D-05 2041.6
d= 0,ls=0.0,diis 5 -648.1786514894 -7.80D-06 2.79D-06 3.81D-06 2101.2
d= 0,ls=0.0,diis 6 -648.1786517723 -2.83D-07 1.04D-06 7.06D-07 2160.6
Total DFT energy = -648.178651772315
One electron energy = -2434.205207399070
Coulomb energy = 1089.901088149934
Exchange-Corr. energy = -85.554817831854
Nuclear repulsion energy = 781.680285308675
Numeric. integr. density = 93.999995623700
Total iterative time = 359.8s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.930205D+01
MO Center= -1.2D+00, 3.3D-01, 4.6D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.552834 4 O s 89 0.464187 4 O s
97 0.040864 4 O s
Vector 2 Occ=2.000000D+00 E=-1.925209D+01
MO Center= -9.2D-01, -2.3D+00, 1.6D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
349 0.552775 13 O s 350 0.464449 13 O s
358 0.031686 13 O s
Vector 3 Occ=2.000000D+00 E=-1.923277D+01
MO Center= -1.6D+00, 1.8D+00, -1.2D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.552748 3 O s 60 0.464507 3 O s
68 0.034704 3 O s
Vector 4 Occ=2.000000D+00 E=-1.919281D+01
MO Center= 1.1D+00, -3.0D+00, -5.1D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
320 0.552750 12 O s 321 0.464523 12 O s
329 0.034834 12 O s
Vector 5 Occ=2.000000D+00 E=-1.039172D+01
MO Center= -2.0D+00, 1.1D+00, -4.0D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565168 2 C s 31 0.455121 2 C s
39 0.078929 2 C s
Vector 6 Occ=2.000000D+00 E=-1.036203D+01
MO Center= 3.7D-01, -2.1D+00, -1.2D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
291 0.565201 11 C s 292 0.455009 11 C s
300 0.055081 11 C s 296 0.026160 11 C s
Vector 7 Occ=2.000000D+00 E=-1.032421D+01
MO Center= 1.5D-01, 4.6D-01, 3.6D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.565216 5 C s 118 0.454636 5 C s
126 0.047636 5 C s 122 0.030038 5 C s
Vector 8 Occ=2.000000D+00 E=-1.026688D+01
MO Center= 9.1D-01, -6.8D-01, 1.1D-01, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 0.565007 10 C s 263 0.454549 10 C s
271 0.037074 10 C s 267 0.032328 10 C s
Vector 9 Occ=2.000000D+00 E=-1.025976D+01
MO Center= -3.5D+00, 7.6D-01, -1.5D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565091 1 C s 2 0.455007 1 C s
10 0.055341 1 C s 14 0.031420 1 C s
6 0.027987 1 C s 43 -0.027300 2 C s
Vector 10 Occ=2.000000D+00 E=-1.025738D+01
MO Center= 2.1D+00, 1.8D+00, 5.3D-01, r^2= 8.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.555770 7 C s 176 0.447375 7 C s
146 0.099833 6 C s 147 0.080392 6 C s
184 0.041106 7 C s 180 0.031027 7 C s
Vector 11 Occ=2.000000D+00 E=-1.025549D+01
MO Center= 7.9D-01, 1.7D+00, 5.7D-01, r^2= 8.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.556190 6 C s 147 0.447579 6 C s
175 -0.099810 7 C s 176 -0.080296 7 C s
151 0.034044 6 C s 155 0.033431 6 C s
Vector 12 Occ=2.000000D+00 E=-1.025213D+01
MO Center= 2.3D+00, -5.3D-01, 6.2D-02, r^2= 5.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 0.561483 9 C s 234 0.451867 9 C s
204 0.062514 8 C s 205 0.050384 8 C s
238 0.033375 9 C s 242 0.031154 9 C s
Vector 13 Occ=2.000000D+00 E=-1.024908D+01
MO Center= 2.9D+00, 6.7D-01, 2.6D-01, r^2= 5.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 0.561191 8 C s 205 0.451697 8 C s
233 -0.062732 9 C s 234 -0.050416 9 C s
213 0.039578 8 C s 209 0.032658 8 C s
Vector 14 Occ=2.000000D+00 E=-1.185143D+00
MO Center= -1.3D+00, 7.1D-01, -4.0D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.416160 4 O s 97 0.251649 4 O s
64 0.232719 3 O s 35 0.197620 2 C s
68 0.148698 3 O s 89 -0.139216 4 O s
122 0.093494 5 C s 88 -0.090164 4 O s
31 -0.086556 2 C s 39 0.085375 2 C s
Vector 15 Occ=2.000000D+00 E=-1.141953D+00
MO Center= -2.6D-01, -2.1D+00, -5.5D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
354 0.403180 13 O s 325 0.245684 12 O s
358 0.238636 13 O s 296 0.223081 11 C s
350 -0.135260 13 O s 329 0.130121 12 O s
292 -0.096150 11 C s 349 -0.087702 13 O s
64 -0.085829 3 O s 321 -0.083537 12 O s
Vector 16 Occ=2.000000D+00 E=-1.099813D+00
MO Center= -1.4D+00, 1.1D+00, -5.5D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.413322 3 O s 93 -0.300832 4 O s
68 0.246594 3 O s 97 -0.198533 4 O s
60 -0.141202 3 O s 35 0.124251 2 C s
89 0.100348 4 O s 38 -0.094126 2 C pz
59 -0.091705 3 O s 37 0.086657 2 C py
Vector 17 Occ=2.000000D+00 E=-1.056842D+00
MO Center= 2.9D-01, -2.4D+00, -2.0D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 0.405817 12 O s 354 -0.319260 13 O s
329 0.279887 12 O s 358 -0.195800 13 O s
321 -0.139405 12 O s 297 0.111653 11 C px
350 0.106876 13 O s 296 0.095339 11 C s
320 -0.090450 12 O s 293 0.089256 11 C px
Vector 18 Occ=2.000000D+00 E=-9.178806D-01
MO Center= 1.2D+00, 4.9D-01, 2.9D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.215263 10 C s 122 0.213914 5 C s
238 0.200165 9 C s 151 0.196547 6 C s
180 0.197057 7 C s 209 0.182520 8 C s
93 -0.080793 4 O s 263 -0.080613 10 C s
271 0.078398 10 C s 118 -0.077645 5 C s
Vector 19 Occ=2.000000D+00 E=-8.320374D-01
MO Center= -9.5D-01, 6.9D-01, 7.8D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.270761 1 C s 35 0.201793 2 C s
209 0.181646 8 C s 122 -0.167405 5 C s
180 0.149798 7 C s 94 -0.126097 4 O px
68 -0.106835 3 O s 238 0.104481 9 C s
64 -0.102738 3 O s 2 -0.098396 1 C s
Vector 20 Occ=2.000000D+00 E=-8.129568D-01
MO Center= 1.1D+00, 3.5D-01, 2.6D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.277803 10 C s 151 -0.247478 6 C s
180 -0.222783 7 C s 238 0.201200 9 C s
263 -0.101993 10 C s 124 -0.089388 5 C py
147 0.089218 6 C s 6 0.086560 1 C s
296 0.085540 11 C s 176 0.084464 7 C s
Vector 21 Occ=2.000000D+00 E=-7.855985D-01
MO Center= -2.8D-01, 6.7D-01, 1.1D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.268059 1 C s 209 -0.233828 8 C s
122 0.190360 5 C s 151 0.172500 6 C s
238 -0.156856 9 C s 93 -0.111835 4 O s
2 -0.099394 1 C s 36 -0.090810 2 C px
205 0.085720 8 C s 10 0.080471 1 C s
Vector 22 Occ=2.000000D+00 E=-6.970972D-01
MO Center= -3.8D-01, 3.6D-01, 1.7D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.187830 4 O px 209 0.183316 8 C s
6 0.158169 1 C s 98 0.146880 4 O px
35 -0.144311 2 C s 90 0.125231 4 O px
296 -0.125256 11 C s 151 -0.122532 6 C s
267 -0.117892 10 C s 122 0.115760 5 C s
Vector 23 Occ=2.000000D+00 E=-6.809161D-01
MO Center= 1.2D+00, 2.7D-01, 2.8D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.243339 7 C s 238 -0.219217 9 C s
296 0.181334 11 C s 151 -0.152489 6 C s
124 -0.119653 5 C py 211 0.113778 8 C py
267 0.110627 10 C s 354 -0.105469 13 O s
268 -0.097416 10 C px 419 0.089390 18 H s
Vector 24 Occ=2.000000D+00 E=-6.447659D-01
MO Center= -3.5D-01, -1.5D+00, 1.6D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
355 0.243650 13 O px 296 0.209983 11 C s
351 0.163147 13 O px 359 0.156869 13 O px
449 -0.155025 21 H s 325 -0.131142 12 O s
297 -0.130254 11 C px 448 -0.127156 21 H s
356 -0.116852 13 O py 329 -0.109637 12 O s
Vector 25 Occ=2.000000D+00 E=-6.247229D-01
MO Center= 5.8D-01, 2.6D-01, 2.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.175135 5 C s 238 -0.149825 9 C s
269 0.146987 10 C py 35 0.142583 2 C s
123 0.127231 5 C px 151 -0.122414 6 C s
439 -0.103282 20 H s 265 0.100208 10 C py
242 -0.098305 9 C s 296 -0.098362 11 C s
Vector 26 Occ=2.000000D+00 E=-5.734477D-01
MO Center= 9.1D-01, -7.8D-02, 1.6D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.149926 8 C s 429 0.124000 19 H s
298 0.122559 11 C py 238 -0.119765 9 C s
93 -0.117497 4 O s 152 -0.115020 6 C px
356 0.109610 13 O py 180 -0.104988 7 C s
269 -0.105358 10 C py 296 0.103391 11 C s
Vector 27 Occ=2.000000D+00 E=-5.456314D-01
MO Center= -1.7D+00, 8.3D-01, -1.9D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.194032 2 C s 36 -0.172519 2 C px
65 -0.154006 3 O px 7 0.152537 1 C px
14 -0.136367 1 C s 68 -0.132039 3 O s
95 -0.117134 4 O py 69 -0.116504 3 O px
32 -0.114898 2 C px 44 -0.113087 2 C px
Vector 28 Occ=2.000000D+00 E=-5.437709D-01
MO Center= -5.6D-01, 9.3D-01, -2.5D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.213364 3 O s 68 0.195254 3 O s
35 -0.173886 2 C s 94 -0.144673 4 O px
67 -0.132343 3 O pz 98 -0.122221 4 O px
66 0.119514 3 O py 95 -0.102032 4 O py
97 0.101186 4 O s 90 -0.098344 4 O px
Vector 29 Occ=2.000000D+00 E=-5.374425D-01
MO Center= -7.0D-01, 5.9D-01, 5.7D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.194477 4 O pz 100 0.178915 4 O pz
92 0.131070 4 O pz 37 0.118443 2 C py
304 0.116271 11 C s 14 -0.112596 1 C s
66 0.100487 3 O py 95 0.096274 4 O py
272 0.095013 10 C px 38 0.093230 2 C pz
Vector 30 Occ=2.000000D+00 E=-5.117305D-01
MO Center= 9.5D-01, 7.6D-01, 1.5D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.160903 7 C py 210 0.141985 8 C px
419 0.129993 18 H s 296 -0.121205 11 C s
178 0.110787 7 C py 429 0.102044 19 H s
124 -0.101351 5 C py 269 0.101047 10 C py
206 0.098648 8 C px 66 0.096484 3 O py
Vector 31 Occ=2.000000D+00 E=-4.977365D-01
MO Center= -6.8D-01, 6.6D-01, -1.3D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.160643 3 O pz 37 0.131181 2 C py
71 0.117396 3 O pz 181 -0.111221 7 C px
63 0.109705 3 O pz 379 0.104524 14 H s
211 -0.102415 8 C py 240 0.100981 9 C py
68 -0.098489 3 O s 9 0.096757 1 C pz
Vector 32 Occ=2.000000D+00 E=-4.766808D-01
MO Center= 2.5D-02, -1.7D+00, -1.3D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
299 0.223954 11 C pz 357 0.187485 13 O pz
361 0.159240 13 O pz 295 0.144620 11 C pz
353 0.124877 13 O pz 328 0.122280 12 O pz
327 -0.118374 12 O py 303 0.113290 11 C pz
332 0.105409 12 O pz 270 0.099651 10 C pz
Vector 33 Occ=2.000000D+00 E=-4.721869D-01
MO Center= 9.1D-01, -6.6D-02, 1.2D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.156037 6 C py 409 0.141181 17 H s
439 -0.139840 20 H s 240 0.121812 9 C py
239 -0.116918 9 C px 408 0.109722 17 H s
149 0.107312 6 C py 267 0.105596 10 C s
438 -0.105157 20 H s 122 -0.102209 5 C s
Vector 34 Occ=2.000000D+00 E=-4.645884D-01
MO Center= 6.2D-01, -1.4D+00, -1.6D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 0.217037 12 O s 325 0.190823 12 O s
327 -0.186745 12 O py 297 -0.134788 11 C px
323 -0.131766 12 O py 331 -0.127030 12 O py
326 0.120809 12 O px 328 -0.119364 12 O pz
298 0.116336 11 C py 239 -0.096057 9 C px
Vector 35 Occ=2.000000D+00 E=-4.576001D-01
MO Center= -2.0D+00, 4.0D-01, -2.9D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.168564 1 C py 96 -0.138913 4 O pz
399 0.139230 16 H s 68 0.137139 3 O s
66 0.128715 3 O py 67 -0.122667 3 O pz
389 -0.121110 15 H s 4 0.116750 1 C py
100 -0.116653 4 O pz 14 0.115085 1 C s
Vector 36 Occ=2.000000D+00 E=-4.480675D-01
MO Center= -1.8D+00, 7.8D-01, -7.8D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
399 0.192522 16 H s 7 -0.164675 1 C px
94 -0.140859 4 O px 9 -0.139582 1 C pz
398 0.133643 16 H s 98 -0.127107 4 O px
210 0.117577 8 C px 123 0.115863 5 C px
3 -0.112546 1 C px 93 0.108414 4 O s
Vector 37 Occ=2.000000D+00 E=-4.343967D-01
MO Center= -1.6D+00, 5.6D-01, 7.5D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.180931 4 O py 99 0.178430 4 O py
128 -0.159199 5 C py 379 -0.155124 14 H s
389 0.153807 15 H s 9 -0.149724 1 C pz
8 -0.130908 1 C py 91 0.122676 4 O py
66 0.106874 3 O py 5 -0.103912 1 C pz
Vector 38 Occ=2.000000D+00 E=-4.285625D-01
MO Center= 7.0D-01, -3.9D-01, 2.3D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
356 0.220439 13 O py 358 -0.164218 13 O s
360 0.163097 13 O py 352 0.150539 13 O py
354 -0.137183 13 O s 181 0.129949 7 C px
419 0.125275 18 H s 152 -0.119759 6 C px
449 0.120213 21 H s 182 0.112436 7 C py
Vector 39 Occ=2.000000D+00 E=-4.087709D-01
MO Center= 1.0D-01, 6.3D-01, -8.1D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.152790 3 O pz 183 -0.122140 7 C pz
66 0.121144 3 O py 71 0.119858 3 O pz
125 -0.117425 5 C pz 154 -0.112417 6 C pz
241 -0.110405 9 C pz 70 0.108926 3 O py
63 0.102984 3 O pz 37 0.099783 2 C py
Vector 40 Occ=2.000000D+00 E=-3.980145D-01
MO Center= 1.3D+00, 5.4D-01, 1.6D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.143212 7 C py 240 0.132136 9 C py
212 -0.122188 8 C pz 439 -0.112706 20 H s
211 -0.100490 8 C py 186 0.098591 7 C py
178 0.096604 7 C py 96 0.092193 4 O pz
154 -0.092049 6 C pz 66 -0.089873 3 O py
Vector 41 Occ=2.000000D+00 E=-3.882360D-01
MO Center= 9.3D-01, -4.1D-02, 1.6D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
356 0.160986 13 O py 268 0.150077 10 C px
210 0.146119 8 C px 239 -0.144903 9 C px
360 0.125680 13 O py 429 0.123901 19 H s
152 0.110119 6 C px 181 -0.109885 7 C px
352 0.109434 13 O py 94 0.106783 4 O px
Vector 42 Occ=2.000000D+00 E=-3.634602D-01
MO Center= -1.1D-01, 2.1D-01, -1.3D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 0.223503 5 C py 95 -0.200640 4 O py
99 -0.199617 4 O py 91 -0.136044 4 O py
100 -0.135157 4 O pz 96 -0.134397 4 O pz
66 0.132253 3 O py 356 -0.129340 13 O py
67 0.121506 3 O pz 70 0.116851 3 O py
Vector 43 Occ=2.000000D+00 E=-3.390146D-01
MO Center= 4.1D-02, -2.2D+00, -9.3D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
357 0.304985 13 O pz 361 0.279671 13 O pz
328 -0.258836 12 O pz 332 -0.218498 12 O pz
353 0.203337 13 O pz 324 -0.172299 12 O pz
355 0.082987 13 O px 299 -0.076981 11 C pz
359 0.077085 13 O px 356 -0.074776 13 O py
Vector 44 Occ=2.000000D+00 E=-3.304166D-01
MO Center= -1.6D+00, 1.4D+00, -7.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.356529 3 O px 69 0.319899 3 O px
61 0.241471 3 O px 14 0.214043 1 C s
43 -0.163390 2 C s 44 0.142013 2 C px
95 -0.125582 4 O py 67 0.115956 3 O pz
99 -0.115682 4 O py 71 0.107606 3 O pz
Vector 45 Occ=2.000000D+00 E=-3.004798D-01
MO Center= 8.8D-01, -2.3D+00, -2.9D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
326 0.289940 12 O px 330 0.258138 12 O px
327 0.236473 12 O py 331 0.215781 12 O py
322 0.197246 12 O px 323 0.160069 12 O py
355 0.125920 13 O px 269 0.123540 10 C py
304 -0.122610 11 C s 300 -0.111121 11 C s
Vector 46 Occ=2.000000D+00 E=-2.908723D-01
MO Center= 1.3D+00, -6.4D-02, 1.4D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
270 0.223158 10 C pz 183 -0.199032 7 C pz
274 0.172070 10 C pz 187 -0.162039 7 C pz
266 0.139262 10 C pz 154 -0.138268 6 C pz
241 0.138857 9 C pz 328 -0.127850 12 O pz
179 -0.125453 7 C pz 327 0.123634 12 O py
Vector 47 Occ=2.000000D+00 E=-2.858236D-01
MO Center= 1.3D+00, 5.6D-01, 3.0D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.220658 5 C pz 212 -0.218023 8 C pz
129 0.188091 5 C pz 216 -0.180638 8 C pz
154 0.172298 6 C pz 241 -0.166501 9 C pz
158 0.140718 6 C pz 121 0.138045 5 C pz
208 -0.137454 8 C pz 245 -0.131024 9 C pz
Vector 48 Occ=0.000000D+00 E=-6.015047D-02
MO Center= 1.1D+00, -2.3D-01, 1.4D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 0.453296 10 C pz 133 -0.342640 5 C pz
187 0.272051 7 C pz 191 0.266998 7 C pz
274 0.245972 10 C pz 43 -0.240341 2 C s
131 -0.231237 5 C px 249 -0.226906 9 C pz
303 0.206784 11 C pz 183 0.202650 7 C pz
Vector 49 Occ=0.000000D+00 E=-3.513346D-02
MO Center= 3.5D-01, 8.0D-01, 7.9D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.656494 2 C s 14 -0.578852 1 C s
162 -0.463204 6 C pz 133 0.375258 5 C pz
131 0.365501 5 C px 217 0.318718 8 C s
160 -0.314860 6 C px 188 0.299293 7 C s
249 -0.282133 9 C pz 41 -0.279659 2 C py
Vector 50 Occ=0.000000D+00 E=-1.607396D-02
MO Center= -1.0D+00, 9.5D-01, 4.0D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.087673 1 C s 381 -0.754090 14 H s
411 -0.716633 17 H s 217 0.587263 8 C s
131 0.506353 5 C px 160 -0.441005 6 C px
44 0.395193 2 C px 161 0.325960 6 C py
42 0.321189 2 C pz 391 0.320532 15 H s
Vector 51 Occ=0.000000D+00 E=-1.060277D-02
MO Center= -2.7D+00, 8.5D-01, 4.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.566326 1 C s 217 1.294939 8 C s
43 -1.196629 2 C s 381 -1.196556 14 H s
411 -1.185121 17 H s 391 -1.040378 15 H s
160 -0.943607 6 C px 401 -0.632945 16 H s
246 0.566835 9 C s 421 -0.528335 18 H s
Vector 52 Occ=0.000000D+00 E= 1.392147D-03
MO Center= 2.2D+00, 2.1D+00, 5.8D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.171409 1 C s 43 -2.519682 2 C s
421 2.444403 18 H s 217 -2.246216 8 C s
190 -1.796173 7 C py 431 1.803476 19 H s
131 -1.487101 5 C px 188 -1.200510 7 C s
160 1.032785 6 C px 277 -0.960617 10 C py
Vector 53 Occ=0.000000D+00 E= 1.716671D-02
MO Center= 1.4D+00, 9.8D-01, 5.1D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
411 3.448729 17 H s 217 2.785101 8 C s
431 -2.712467 19 H s 161 -2.226664 6 C py
159 -2.185828 6 C s 218 1.944214 8 C px
441 -1.894693 20 H s 189 -1.809954 7 C px
248 -1.630189 9 C py 421 1.097910 18 H s
Vector 54 Occ=0.000000D+00 E= 2.567957D-02
MO Center= -2.3D+00, 6.9D-01, 3.3D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.210647 1 C s 43 -4.457101 2 C s
401 -2.758640 16 H s 451 1.908545 21 H s
411 1.812877 17 H s 131 -1.701992 5 C px
160 1.544208 6 C px 248 1.414601 9 C py
421 -1.351320 18 H s 441 1.291496 20 H s
Vector 55 Occ=0.000000D+00 E= 3.288025D-02
MO Center= -1.9D+00, 5.5D-01, 1.2D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.369166 1 C s 43 -5.264335 2 C s
381 -3.160829 14 H s 44 2.588935 2 C px
411 2.103668 17 H s 431 -1.982595 19 H s
15 1.970565 1 C px 441 1.843854 20 H s
160 1.763834 6 C px 277 -1.612843 10 C py
Vector 56 Occ=0.000000D+00 E= 3.369328D-02
MO Center= 2.4D-01, 8.0D-01, 2.2D-01, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
421 4.377388 18 H s 14 -3.402899 1 C s
190 -3.341441 7 C py 43 2.758240 2 C s
411 -2.638963 17 H s 441 -2.618707 20 H s
161 2.071475 6 C py 248 -2.026305 9 C py
391 1.500680 15 H s 431 -1.501784 19 H s
Vector 57 Occ=0.000000D+00 E= 4.428914D-02
MO Center= 2.5D-01, -5.0D-01, 9.6D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 1.813571 15 H s 401 -1.481937 16 H s
14 -1.285875 1 C s 451 -1.028735 21 H s
421 -0.936108 18 H s 190 0.889353 7 C py
431 0.861754 19 H s 133 -0.828978 5 C pz
220 0.746654 8 C pz 16 0.734549 1 C py
Vector 58 Occ=0.000000D+00 E= 4.678036D-02
MO Center= -2.4D-01, 2.6D-01, 2.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.574460 1 C s 43 -5.164657 2 C s
44 2.104384 2 C px 401 2.027730 16 H s
441 -2.016313 20 H s 391 -1.995327 15 H s
188 -1.956491 7 C s 411 -1.687489 17 H s
421 1.637726 18 H s 15 1.578190 1 C px
Vector 59 Occ=0.000000D+00 E= 5.084974D-02
MO Center= 4.1D-01, 1.8D-02, 8.1D-02, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.967173 1 C s 43 -7.904712 2 C s
218 -4.403213 8 C px 431 4.304819 19 H s
217 4.205668 8 C s 441 -4.186505 20 H s
44 3.913977 2 C px 159 -3.920224 6 C s
247 3.145940 9 C px 15 3.035503 1 C px
Vector 60 Occ=0.000000D+00 E= 5.781077D-02
MO Center= 2.7D-01, 7.4D-01, -4.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.663834 1 C s 44 4.183894 2 C px
217 -3.353705 8 C s 431 -2.793899 19 H s
160 2.707157 6 C px 421 2.709820 18 H s
441 2.680279 20 H s 190 -2.513308 7 C py
159 2.489043 6 C s 381 2.394261 14 H s
Vector 61 Occ=0.000000D+00 E= 6.296202D-02
MO Center= -5.9D-01, 1.0D-01, 7.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 4.362295 5 C px 451 2.797645 21 H s
391 -2.619566 15 H s 411 -2.067096 17 H s
401 2.049939 16 H s 14 1.926806 1 C s
101 1.820841 4 O s 160 -1.682097 6 C px
161 1.539679 6 C py 132 -1.296501 5 C py
Vector 62 Occ=0.000000D+00 E= 7.126806D-02
MO Center= -1.9D-02, 8.2D-01, -6.1D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
411 3.229851 17 H s 160 2.805810 6 C px
421 -2.711032 18 H s 431 2.218266 19 H s
188 -2.180500 7 C s 304 1.762140 11 C s
381 -1.703156 14 H s 190 1.657298 7 C py
159 -1.530044 6 C s 247 1.525267 9 C px
Vector 63 Occ=0.000000D+00 E= 8.031254D-02
MO Center= -6.2D-01, -7.0D-01, 1.1D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.626350 2 C s 14 -6.817326 1 C s
131 5.129481 5 C px 217 4.674569 8 C s
441 -4.381173 20 H s 160 -3.822119 6 C px
188 3.422503 7 C s 248 -3.191789 9 C py
159 -3.146098 6 C s 15 -3.024273 1 C px
Vector 64 Occ=0.000000D+00 E= 8.436072D-02
MO Center= 4.0D-01, 1.8D-01, -1.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 3.167818 10 C pz 133 -2.502140 5 C pz
14 -2.052472 1 C s 411 1.881010 17 H s
307 -1.803940 11 C pz 217 -1.723911 8 C s
304 -1.712196 11 C s 249 -1.670349 9 C pz
131 -1.604353 5 C px 188 1.533472 7 C s
Vector 65 Occ=0.000000D+00 E= 9.333187D-02
MO Center= -1.8D+00, 4.9D-01, 2.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 6.339533 7 C s 304 -5.370798 11 C s
217 4.826796 8 C s 17 3.628748 1 C pz
381 -3.621747 14 H s 44 -3.175072 2 C px
160 -3.121042 6 C px 277 -2.945302 10 C py
130 -2.744173 5 C s 246 -2.243727 9 C s
Vector 66 Occ=0.000000D+00 E= 9.446167D-02
MO Center= -7.6D-01, 7.9D-01, -7.1D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.679498 1 C s 44 3.585087 2 C px
131 2.890025 5 C px 421 2.515749 18 H s
190 -2.459367 7 C py 46 2.425543 2 C pz
133 2.145596 5 C pz 278 -2.152061 10 C pz
16 2.013695 1 C py 411 -1.966848 17 H s
Vector 67 Occ=0.000000D+00 E= 1.009452D-01
MO Center= -1.2D+00, 5.2D-02, -2.9D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.376923 2 C s 304 15.286073 11 C s
188 -10.627366 7 C s 14 -9.928623 1 C s
159 -7.021951 6 C s 277 6.637112 10 C py
219 6.602781 8 C py 190 5.392945 7 C py
247 5.416379 9 C px 15 -4.790098 1 C px
Vector 68 Occ=0.000000D+00 E= 1.050917D-01
MO Center= 1.6D+00, 1.2D+00, 3.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 8.774278 8 C s 131 5.958162 5 C px
190 5.142147 7 C py 14 4.455943 1 C s
160 -4.368662 6 C px 159 -3.980805 6 C s
421 -3.842620 18 H s 44 3.459266 2 C px
431 -3.094538 19 H s 219 2.894703 8 C py
Vector 69 Occ=0.000000D+00 E= 1.080467D-01
MO Center= -4.8D-01, 6.4D-01, 3.1D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.972889 6 C s 217 -10.978009 8 C s
189 6.614797 7 C px 131 -5.570984 5 C px
275 5.010702 10 C s 161 4.971549 6 C py
130 4.638634 5 C s 190 -4.485711 7 C py
411 -4.433675 17 H s 304 -3.676453 11 C s
Vector 70 Occ=0.000000D+00 E= 1.166521D-01
MO Center= -3.1D-01, 6.4D-01, 2.7D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.553931 1 C s 217 17.563941 8 C s
188 14.022541 7 C s 304 -12.821104 11 C s
43 -12.364982 2 C s 160 -9.968425 6 C px
130 -6.246788 5 C s 44 5.786457 2 C px
132 -5.657644 5 C py 159 -5.630316 6 C s
Vector 71 Occ=0.000000D+00 E= 1.227637D-01
MO Center= 9.9D-01, 4.0D-01, 3.6D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 6.424842 7 C s 304 -5.830374 11 C s
160 -5.550880 6 C px 411 -4.913965 17 H s
218 -4.572886 8 C px 431 3.977447 19 H s
246 -3.575185 9 C s 130 -3.427226 5 C s
276 -3.220105 10 C px 451 3.099831 21 H s
Vector 72 Occ=0.000000D+00 E= 1.245394D-01
MO Center= 1.5D+00, -1.8D-01, 9.5D-03, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 -15.758221 11 C s 188 15.662984 7 C s
159 10.625174 6 C s 218 10.324552 8 C px
219 -8.945214 8 C py 43 8.350700 2 C s
431 -8.137877 19 H s 247 -7.564859 9 C px
14 -7.254177 1 C s 246 -6.410785 9 C s
Vector 73 Occ=0.000000D+00 E= 1.291685D-01
MO Center= 8.5D-01, 6.8D-01, 2.7D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
411 5.925715 17 H s 217 5.697597 8 C s
161 -4.633332 6 C py 431 -4.162361 19 H s
218 3.934402 8 C px 159 -3.127256 6 C s
44 -3.008475 2 C px 248 -2.973610 9 C py
189 -2.802625 7 C px 391 -2.511243 15 H s
Vector 74 Occ=0.000000D+00 E= 1.317900D-01
MO Center= 1.9D+00, 1.2D+00, 3.9D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 10.824656 7 C py 304 10.556564 11 C s
421 -9.612687 18 H s 188 -9.492366 7 C s
43 -6.918065 2 C s 248 6.275127 9 C py
159 -6.069104 6 C s 219 5.207517 8 C py
441 4.943653 20 H s 277 4.407579 10 C py
Vector 75 Occ=0.000000D+00 E= 1.364911D-01
MO Center= 4.4D-01, -4.8D-02, 4.5D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 7.735683 8 C s 14 -6.559006 1 C s
441 -4.960887 20 H s 44 -4.915841 2 C px
189 -4.668869 7 C px 248 -4.285446 9 C py
451 -4.202565 21 H s 160 -3.612812 6 C px
131 -3.405404 5 C px 246 3.377677 9 C s
Vector 76 Occ=0.000000D+00 E= 1.400422D-01
MO Center= -1.4D-01, 5.1D-01, 2.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.497686 8 C s 159 -3.646096 6 C s
401 -2.883919 16 H s 160 -2.820114 6 C px
17 -2.752197 1 C pz 381 2.752750 14 H s
451 2.566620 21 H s 189 -2.247610 7 C px
191 2.238920 7 C pz 14 -2.141833 1 C s
Vector 77 Occ=0.000000D+00 E= 1.417464D-01
MO Center= -1.0D+00, 6.5D-01, 2.9D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 21.202504 1 C s 43 -14.552115 2 C s
188 -10.324475 7 C s 160 7.852259 6 C px
44 6.005533 2 C px 217 -5.239694 8 C s
304 4.845072 11 C s 130 4.382558 5 C s
401 -4.263744 16 H s 411 4.164012 17 H s
Vector 78 Occ=0.000000D+00 E= 1.467416D-01
MO Center= 2.0D-01, -5.4D-01, 6.5D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 14.791110 8 C s 159 -8.998465 6 C s
14 -8.237080 1 C s 189 -7.165088 7 C px
160 -6.875931 6 C px 190 5.391192 7 C py
391 4.327889 15 H s 304 4.276875 11 C s
219 3.696626 8 C py 277 3.353626 10 C py
Vector 79 Occ=0.000000D+00 E= 1.517808D-01
MO Center= -1.2D+00, 1.2D+00, -8.1D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.000851 1 C s 44 7.951730 2 C px
217 -7.458480 8 C s 43 -6.380906 2 C s
160 6.183979 6 C px 401 4.544665 16 H s
133 4.383670 5 C pz 451 -4.194702 21 H s
162 -3.995735 6 C pz 15 3.867797 1 C px
Vector 80 Occ=0.000000D+00 E= 1.526646D-01
MO Center= 6.8D-01, -8.0D-02, 1.8D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 -7.641801 20 H s 14 7.294741 1 C s
44 7.017659 2 C px 247 6.873677 9 C px
219 6.153923 8 C py 248 -5.997353 9 C py
217 5.890862 8 C s 189 -5.262226 7 C px
131 4.935061 5 C px 159 -4.584685 6 C s
Vector 81 Occ=0.000000D+00 E= 1.602444D-01
MO Center= -6.1D-01, 2.3D-01, 3.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.522431 1 C s 43 -17.494170 2 C s
44 7.737782 2 C px 217 -7.655380 8 C s
160 6.497217 6 C px 188 -5.529047 7 C s
132 4.766386 5 C py 248 4.768877 9 C py
15 4.316232 1 C px 381 -4.194073 14 H s
Vector 82 Occ=0.000000D+00 E= 1.646895D-01
MO Center= 6.5D-01, -7.8D-01, -2.2D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.009176 2 C s 14 -14.450383 1 C s
188 8.602446 7 C s 304 -7.421524 11 C s
217 6.945575 8 C s 130 -6.542734 5 C s
218 6.145320 8 C px 431 -5.637390 19 H s
246 -5.429016 9 C s 305 5.266204 11 C px
Vector 83 Occ=0.000000D+00 E= 1.711996D-01
MO Center= -6.7D-01, 5.6D-01, 5.9D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 12.360576 8 C s 159 -8.888281 6 C s
219 8.721518 8 C py 189 -8.190983 7 C px
188 -6.841844 7 C s 160 -4.877324 6 C px
304 4.754059 11 C s 246 4.557585 9 C s
391 4.305237 15 H s 277 4.079915 10 C py
Vector 84 Occ=0.000000D+00 E= 1.730438D-01
MO Center= -3.0D-01, 4.0D-01, 5.1D-02, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 27.102457 8 C s 159 -19.344641 6 C s
160 -13.639331 6 C px 190 10.792018 7 C py
189 -10.503667 7 C px 275 -9.634535 10 C s
218 -9.575429 8 C px 131 9.025423 5 C px
130 -8.863754 5 C s 441 -8.799606 20 H s
Vector 85 Occ=0.000000D+00 E= 1.846308D-01
MO Center= -2.4D-01, 2.6D-01, 2.4D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 15.320172 1 C s 188 -12.416082 7 C s
217 -11.725976 8 C s 43 -9.012158 2 C s
44 7.718171 2 C px 161 7.515150 6 C py
218 6.775328 8 C px 411 -6.543669 17 H s
159 6.414444 6 C s 131 5.705428 5 C px
Vector 86 Occ=0.000000D+00 E= 1.875221D-01
MO Center= -1.7D-02, 4.3D-01, -1.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 33.604726 1 C s 43 -29.547423 2 C s
44 14.110463 2 C px 217 12.598859 8 C s
15 8.774709 1 C px 160 -7.799001 6 C px
159 -7.677405 6 C s 304 -6.025138 11 C s
218 -4.446556 8 C px 190 4.202851 7 C py
Vector 87 Occ=0.000000D+00 E= 1.913091D-01
MO Center= 8.7D-01, 4.6D-01, 2.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 24.852050 8 C s 159 -18.401762 6 C s
189 -15.672579 7 C px 304 9.792335 11 C s
275 -8.671951 10 C s 219 8.162768 8 C py
190 7.453082 7 C py 131 -6.819528 5 C px
161 -6.641148 6 C py 43 -6.108589 2 C s
Vector 88 Occ=0.000000D+00 E= 1.943650D-01
MO Center= 6.6D-01, 6.1D-01, 2.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.949752 1 C s 44 14.655937 2 C px
131 12.746429 5 C px 277 -7.624307 10 C py
130 -6.247261 5 C s 246 -5.368396 9 C s
43 -4.259491 2 C s 15 4.101118 1 C px
133 4.020618 5 C pz 189 3.752161 7 C px
Vector 89 Occ=0.000000D+00 E= 1.975659D-01
MO Center= 1.8D-01, 1.6D-01, 2.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -24.385652 2 C s 14 24.081266 1 C s
217 16.968955 8 C s 159 -9.530311 6 C s
44 9.140395 2 C px 131 -8.709643 5 C px
189 -8.465322 7 C px 304 -7.320274 11 C s
15 4.845358 1 C px 132 -4.611411 5 C py
Vector 90 Occ=0.000000D+00 E= 2.020156D-01
MO Center= -2.7D-01, 2.4D-03, 4.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 -23.294168 11 C s 188 22.714163 7 C s
14 20.534243 1 C s 43 -20.627681 2 C s
277 -12.626686 10 C py 276 -11.299793 10 C px
246 -10.998710 9 C s 219 -10.730857 8 C py
133 -7.615224 5 C pz 130 -7.164996 5 C s
Vector 91 Occ=0.000000D+00 E= 2.065846D-01
MO Center= 6.6D-01, 3.9D-01, 3.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 27.190515 8 C s 14 -24.020339 1 C s
43 23.874783 2 C s 188 18.299034 7 C s
159 -16.886373 6 C s 130 -13.810855 5 C s
189 -13.665341 7 C px 160 -12.936933 6 C px
304 -11.179427 11 C s 161 -10.536873 6 C py
Vector 92 Occ=0.000000D+00 E= 2.148497D-01
MO Center= -1.0D+00, 1.4D-01, 2.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 27.027328 8 C s 14 19.949059 1 C s
43 -18.856082 2 C s 159 -17.657427 6 C s
189 -12.298172 7 C px 160 -9.687900 6 C px
130 -8.697872 5 C s 15 7.278299 1 C px
132 -7.142134 5 C py 275 -6.950097 10 C s
Vector 93 Occ=0.000000D+00 E= 2.165537D-01
MO Center= 2.7D-01, 2.3D-01, -2.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 23.963731 1 C s 44 16.693955 2 C px
217 -14.525351 8 C s 160 10.162524 6 C px
278 -10.148415 10 C pz 133 9.209215 5 C pz
131 7.844936 5 C px 43 -7.114439 2 C s
159 6.412427 6 C s 190 -6.008408 7 C py
Vector 94 Occ=0.000000D+00 E= 2.277108D-01
MO Center= -3.5D-01, 8.1D-01, -1.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 38.145233 8 C s 160 -24.377455 6 C px
188 20.504211 7 C s 159 -17.397342 6 C s
43 -14.613737 2 C s 189 -13.100763 7 C px
130 -11.949253 5 C s 276 -10.872723 10 C px
304 -10.222132 11 C s 278 -8.974109 10 C pz
Vector 95 Occ=0.000000D+00 E= 2.419090D-01
MO Center= 2.9D-01, -4.2D-01, 6.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 6.964823 11 C s 131 6.880864 5 C px
188 -5.935904 7 C s 217 -5.798457 8 C s
133 5.066367 5 C pz 277 4.776367 10 C py
189 4.705416 7 C px 247 4.405711 9 C px
305 3.983675 11 C px 161 3.857101 6 C py
Vector 96 Occ=0.000000D+00 E= 2.433653D-01
MO Center= -5.4D-01, 7.6D-01, 2.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 45.919140 8 C s 159 -29.561407 6 C s
160 -24.315272 6 C px 189 -18.703873 7 C px
130 -14.747106 5 C s 131 14.767289 5 C px
190 14.272384 7 C py 275 -12.396826 10 C s
14 10.515737 1 C s 188 8.964200 7 C s
Vector 97 Occ=0.000000D+00 E= 2.505302D-01
MO Center= 8.3D-01, 1.9D-01, -5.2D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 33.756830 6 C s 217 -33.791536 8 C s
304 -31.234026 11 C s 188 31.047810 7 C s
219 -24.110778 8 C py 14 -22.913539 1 C s
43 19.791019 2 C s 189 19.112266 7 C px
246 -17.094472 9 C s 190 -15.732695 7 C py
Vector 98 Occ=0.000000D+00 E= 2.542023D-01
MO Center= 1.4D+00, 1.7D-01, 2.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 38.809179 8 C s 159 -31.679734 6 C s
189 -22.425079 7 C px 219 17.144076 8 C py
304 15.280556 11 C s 190 15.135111 7 C py
275 -13.580034 10 C s 131 12.776048 5 C px
161 -11.533183 6 C py 160 -11.122404 6 C px
Vector 99 Occ=0.000000D+00 E= 2.607637D-01
MO Center= 4.9D-01, 4.0D-02, 1.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 -43.842970 11 C s 188 42.413988 7 C s
219 -18.262798 8 C py 247 -16.677800 9 C px
277 -15.411873 10 C py 14 15.278430 1 C s
159 14.033972 6 C s 246 -12.298291 9 C s
248 -11.011193 9 C py 43 -10.111987 2 C s
Vector 100 Occ=0.000000D+00 E= 2.667563D-01
MO Center= 1.9D-01, -2.3D-01, -1.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 48.425540 7 C s 304 -41.831500 11 C s
217 35.797334 8 C s 160 -20.627194 6 C px
130 -16.669670 5 C s 276 -15.019865 10 C px
248 -14.762634 9 C py 132 -14.616703 5 C py
247 -13.333647 9 C px 277 -13.366096 10 C py
Vector 101 Occ=0.000000D+00 E= 2.741940D-01
MO Center= -1.2D+00, 2.0D-01, -4.9D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 24.436771 8 C s 188 22.529588 7 C s
160 -15.694202 6 C px 130 -14.406186 5 C s
131 13.699571 5 C px 43 13.019128 2 C s
304 -12.755336 11 C s 159 -11.887347 6 C s
14 -10.816546 1 C s 248 -8.506320 9 C py
Vector 102 Occ=0.000000D+00 E= 2.836198D-01
MO Center= 7.4D-01, 1.4D+00, 4.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 17.394842 7 C s 304 -16.934953 11 C s
131 11.661835 5 C px 160 -11.527550 6 C px
190 -11.134937 7 C py 43 10.713116 2 C s
130 -10.452913 5 C s 217 9.229043 8 C s
421 8.852748 18 H s 246 -8.091808 9 C s
Vector 103 Occ=0.000000D+00 E= 2.897090D-01
MO Center= 5.9D-01, -6.5D-01, 3.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 13.692319 7 C s 160 -12.383433 6 C px
131 11.350883 5 C px 304 -9.402939 11 C s
217 8.685583 8 C s 130 -8.487389 5 C s
246 -7.818472 9 C s 247 -7.826451 9 C px
441 6.990696 20 H s 219 -6.186687 8 C py
Vector 104 Occ=0.000000D+00 E= 2.929798D-01
MO Center= -7.0D-01, -4.0D-01, -7.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.848276 2 C s 14 -12.980175 1 C s
39 6.427550 2 C s 44 -5.274397 2 C px
72 -4.347878 3 O s 15 -4.056783 1 C px
101 -4.015253 4 O s 277 3.318384 10 C py
131 2.531793 5 C px 248 -2.543579 9 C py
Vector 105 Occ=0.000000D+00 E= 3.020377D-01
MO Center= -7.9D-01, 3.9D-02, -3.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 7.278801 8 C s 159 -6.645011 6 C s
131 6.446651 5 C px 218 -6.477523 8 C px
160 -6.000730 6 C px 247 5.383554 9 C px
219 4.382806 8 C py 275 -3.797245 10 C s
277 3.650485 10 C py 43 3.545762 2 C s
Vector 106 Occ=0.000000D+00 E= 3.085916D-01
MO Center= -3.6D-01, -1.3D+00, 2.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 25.778246 1 C s 43 -15.482706 2 C s
159 -13.224350 6 C s 188 -11.763925 7 C s
44 11.371768 2 C px 217 10.128652 8 C s
190 8.533421 7 C py 247 7.748041 9 C px
219 7.473226 8 C py 304 7.324589 11 C s
Vector 107 Occ=0.000000D+00 E= 3.118068D-01
MO Center= 5.9D-01, -3.7D-01, 2.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 45.169034 8 C s 159 -30.632321 6 C s
189 -21.817051 7 C px 160 -17.609928 6 C px
161 -15.043157 6 C py 275 -13.960865 10 C s
190 13.689355 7 C py 130 -10.729453 5 C s
219 10.698164 8 C py 248 -10.329579 9 C py
Vector 108 Occ=0.000000D+00 E= 3.131131D-01
MO Center= 1.9D-01, -1.6D+00, -4.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.910715 1 C s 190 -6.188899 7 C py
304 -6.138086 11 C s 159 6.023702 6 C s
218 5.511585 8 C px 306 -5.427355 11 C py
217 -5.100256 8 C s 160 4.972895 6 C px
132 -3.438393 5 C py 450 -3.385673 21 H s
Vector 109 Occ=0.000000D+00 E= 3.180077D-01
MO Center= -8.1D-01, 5.6D-01, -5.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 23.259575 1 C s 217 22.824564 8 C s
43 -18.200768 2 C s 160 -14.049279 6 C px
159 -12.022905 6 C s 188 9.532666 7 C s
304 -9.300462 11 C s 218 -8.634962 8 C px
130 -7.448494 5 C s 189 -6.763516 7 C px
Vector 110 Occ=0.000000D+00 E= 3.219648D-01
MO Center= -6.0D-01, -8.0D-01, 1.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 9.722611 8 C s 304 9.495815 11 C s
159 -8.760677 6 C s 218 -7.918110 8 C px
160 -6.480136 6 C px 247 6.211865 9 C px
276 -5.775013 10 C px 362 -5.540280 13 O s
101 -5.280812 4 O s 189 -4.575017 7 C px
Vector 111 Occ=0.000000D+00 E= 3.246354D-01
MO Center= -4.0D-01, 6.1D-01, -2.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 30.253003 1 C s 43 -29.338540 2 C s
159 13.165688 6 C s 217 -12.433873 8 C s
218 10.170224 8 C px 160 9.651069 6 C px
131 -8.924731 5 C px 277 -8.385838 10 C py
275 7.844558 10 C s 44 7.752730 2 C px
Vector 112 Occ=0.000000D+00 E= 3.310244D-01
MO Center= 7.1D-01, -7.4D-01, -2.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 36.646680 8 C s 160 -20.617830 6 C px
159 -19.122740 6 C s 43 -18.802464 2 C s
189 -13.888886 7 C px 218 -12.929438 8 C px
188 11.632194 7 C s 14 11.179574 1 C s
130 -8.851502 5 C s 275 -8.303015 10 C s
Vector 113 Occ=0.000000D+00 E= 3.397664D-01
MO Center= 6.6D-02, 2.6D-01, 3.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 23.327374 1 C s 188 -13.657384 7 C s
217 -12.217571 8 C s 43 -11.786841 2 C s
44 10.742229 2 C px 160 10.769916 6 C px
132 10.554357 5 C py 304 10.588776 11 C s
276 9.525389 10 C px 411 7.406152 17 H s
Vector 114 Occ=0.000000D+00 E= 3.420306D-01
MO Center= 4.0D-01, 3.5D-01, -9.7D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 10.275859 11 C s 248 9.675629 9 C py
44 -9.043148 2 C px 14 -8.049643 1 C s
190 7.670286 7 C py 217 -7.375616 8 C s
161 -7.138463 6 C py 132 6.921618 5 C py
131 -6.871906 5 C px 411 6.315396 17 H s
Vector 115 Occ=0.000000D+00 E= 3.547055D-01
MO Center= -3.8D-01, 7.0D-02, 6.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.566230 4 O s 131 7.844966 5 C px
14 7.081053 1 C s 276 -6.128116 10 C px
247 5.624012 9 C px 43 -5.193293 2 C s
218 -5.094698 8 C px 441 -4.147878 20 H s
44 3.515216 2 C px 132 -3.501622 5 C py
Vector 116 Occ=0.000000D+00 E= 3.569140D-01
MO Center= -2.8D-01, -4.1D-01, -4.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -15.700447 2 C s 14 14.290167 1 C s
217 -11.639074 8 C s 159 11.543644 6 C s
190 -10.273426 7 C py 277 -7.253531 10 C py
362 -7.266571 13 O s 305 -6.858929 11 C px
275 6.289607 10 C s 304 -5.798063 11 C s
Vector 117 Occ=0.000000D+00 E= 3.590332D-01
MO Center= 1.1D+00, -7.8D-01, -5.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 23.857626 7 C s 14 -20.910031 1 C s
304 -18.481527 11 C s 43 18.082897 2 C s
217 17.470024 8 C s 248 -11.826741 9 C py
44 -10.257219 2 C px 189 -10.125168 7 C px
130 -9.195417 5 C s 218 7.751886 8 C px
Vector 118 Occ=0.000000D+00 E= 3.647839D-01
MO Center= 1.9D-01, -7.4D-01, 3.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.291718 2 C s 14 -15.553744 1 C s
188 10.055930 7 C s 190 -8.042008 7 C py
246 -8.011957 9 C s 304 -7.759313 11 C s
277 -7.422654 10 C py 101 6.706799 4 O s
130 -6.530226 5 C s 44 -5.794506 2 C px
Vector 119 Occ=0.000000D+00 E= 3.732474D-01
MO Center= 4.4D-01, -5.8D-01, -1.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 22.147028 8 C s 160 -14.468440 6 C px
159 -12.881248 6 C s 362 -12.522093 13 O s
247 12.227260 9 C px 276 -10.987756 10 C px
218 -10.812366 8 C px 219 8.936895 8 C py
304 8.421678 11 C s 441 -8.355140 20 H s
Vector 120 Occ=0.000000D+00 E= 3.848266D-01
MO Center= -4.7D-01, 5.3D-01, -3.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.215662 1 C s 44 10.543353 2 C px
188 -7.027633 7 C s 160 5.866239 6 C px
217 -5.409019 8 C s 271 4.603175 10 C s
101 -3.780656 4 O s 184 -3.746239 7 C s
43 -3.480311 2 C s 72 -3.466010 3 O s
Vector 121 Occ=0.000000D+00 E= 3.910078D-01
MO Center= 2.0D-01, 3.4D-01, -2.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 8.184763 5 C px 304 -8.203470 11 C s
44 7.630167 2 C px 218 6.744744 8 C px
188 5.942765 7 C s 271 -5.873500 10 C s
14 5.517231 1 C s 247 -4.945128 9 C px
130 -4.534807 5 C s 43 4.279345 2 C s
Vector 122 Occ=0.000000D+00 E= 4.020439D-01
MO Center= -1.3D+00, 1.5D-01, 5.6D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 25.420589 2 C s 14 -22.585119 1 C s
217 -18.147086 8 C s 160 12.338124 6 C px
44 -11.270407 2 C px 362 -9.754318 13 O s
159 9.457825 6 C s 304 8.051941 11 C s
450 7.971024 21 H s 188 -5.866133 7 C s
Vector 123 Occ=0.000000D+00 E= 4.226062D-01
MO Center= 7.7D-02, 1.3D-01, 2.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 15.979478 8 C s 160 -11.904587 6 C px
159 -9.030793 6 C s 44 -7.694156 2 C px
190 7.373150 7 C py 218 -7.349257 8 C px
188 6.754105 7 C s 131 6.657414 5 C px
276 -6.533927 10 C px 14 -5.337184 1 C s
Vector 124 Occ=0.000000D+00 E= 4.274957D-01
MO Center= 3.5D-01, -1.0D+00, 1.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.548147 2 C s 217 14.055343 8 C s
159 -13.549543 6 C s 14 -12.817767 1 C s
304 9.979452 11 C s 190 7.696945 7 C py
189 -7.269880 7 C px 219 6.945031 8 C py
275 -6.882263 10 C s 101 6.794059 4 O s
Vector 125 Occ=0.000000D+00 E= 4.350931D-01
MO Center= -9.3D-01, 6.0D-03, -1.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 5.743824 10 C py 131 5.560834 5 C px
10 4.535753 1 C s 247 4.035895 9 C px
39 3.859912 2 C s 155 -3.739119 6 C s
72 -3.450090 3 O s 304 3.387543 11 C s
126 -3.273970 5 C s 362 3.201840 13 O s
Vector 126 Occ=0.000000D+00 E= 4.424264D-01
MO Center= -4.6D-01, 9.6D-02, -3.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 16.870286 8 C s 188 12.084413 7 C s
160 -10.587828 6 C px 43 -9.352605 2 C s
130 -8.993138 5 C s 159 -8.283951 6 C s
277 -8.051553 10 C py 14 7.969089 1 C s
304 -7.480283 11 C s 131 6.370435 5 C px
Vector 127 Occ=0.000000D+00 E= 4.507392D-01
MO Center= -1.1D+00, 7.7D-01, -8.1D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 8.202215 11 C s 188 -7.217261 7 C s
72 -5.805730 3 O s 242 5.803986 9 C s
131 -5.335924 5 C px 10 5.263396 1 C s
248 4.943107 9 C py 362 -4.855721 13 O s
217 -4.418586 8 C s 132 4.027375 5 C py
Vector 128 Occ=0.000000D+00 E= 4.548332D-01
MO Center= 7.8D-01, 8.5D-01, 2.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 12.920548 11 C s 188 -10.655903 7 C s
247 6.269895 9 C px 217 -5.899647 8 C s
242 5.736858 9 C s 132 4.822896 5 C py
219 4.638390 8 C py 130 4.578624 5 C s
277 4.263842 10 C py 160 4.196771 6 C px
Vector 129 Occ=0.000000D+00 E= 4.777525D-01
MO Center= -8.3D-02, 1.7D-01, 4.8D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 11.867350 8 C s 160 -8.473544 6 C px
155 -6.583550 6 C s 189 -6.401248 7 C px
159 -6.230650 6 C s 333 4.917249 12 O s
271 -3.594040 10 C s 219 3.379470 8 C py
184 3.351832 7 C s 305 -3.179812 11 C px
Vector 130 Occ=0.000000D+00 E= 4.784959D-01
MO Center= -2.5D-02, 4.6D-01, -4.7D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.817343 2 C s 14 -12.649505 1 C s
72 -6.818591 3 O s 101 -5.452568 4 O s
304 5.163891 11 C s 277 5.109290 10 C py
131 -4.877169 5 C px 213 -4.184988 8 C s
188 -3.798795 7 C s 15 -3.752027 1 C px
Vector 131 Occ=0.000000D+00 E= 4.871322D-01
MO Center= 1.4D-01, 2.2D-01, 1.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -29.835914 2 C s 14 29.316867 1 C s
217 25.349887 8 C s 160 -12.952563 6 C px
159 -10.892249 6 C s 44 10.524495 2 C px
188 9.931885 7 C s 304 -8.819441 11 C s
126 8.304283 5 C s 15 6.931665 1 C px
Vector 132 Occ=0.000000D+00 E= 4.971171D-01
MO Center= 1.3D+00, -3.9D-02, 2.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 14.297435 11 C s 43 14.074071 2 C s
14 -11.220875 1 C s 188 -9.621047 7 C s
300 7.967398 11 C s 131 6.659332 5 C px
247 5.904654 9 C px 126 -5.862886 5 C s
333 -5.834203 12 O s 132 4.777560 5 C py
Vector 133 Occ=0.000000D+00 E= 5.048908D-01
MO Center= 5.0D-01, 3.0D-01, 3.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 21.073171 8 C s 159 -18.024222 6 C s
300 10.800423 11 C s 43 -10.303244 2 C s
14 9.392010 1 C s 189 -9.235089 7 C px
190 8.150955 7 C py 160 -7.890074 6 C px
304 7.649373 11 C s 161 -7.571116 6 C py
Vector 134 Occ=0.000000D+00 E= 5.077970D-01
MO Center= -2.7D-01, 3.2D-01, 2.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.202894 1 C s 43 -10.239739 2 C s
217 9.709910 8 C s 126 -7.142151 5 C s
188 7.093554 7 C s 161 -5.622330 6 C py
277 -5.548861 10 C py 159 -4.983703 6 C s
190 4.925528 7 C py 160 -4.684002 6 C px
Vector 135 Occ=0.000000D+00 E= 5.170033D-01
MO Center= -5.2D-01, 6.9D-01, 8.3D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 21.255445 7 C s 304 -14.617717 11 C s
14 -11.692045 1 C s 217 10.932309 8 C s
43 10.410967 2 C s 130 -8.801230 5 C s
160 -8.686813 6 C px 10 -8.496780 1 C s
131 7.879007 5 C px 246 -7.764397 9 C s
Vector 136 Occ=0.000000D+00 E= 5.332275D-01
MO Center= 1.5D+00, 3.4D-01, 2.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 12.735530 9 C s 213 -9.324235 8 C s
271 -7.039306 10 C s 184 6.974717 7 C s
101 6.414350 4 O s 131 6.145111 5 C px
155 -6.128014 6 C s 190 -5.682386 7 C py
188 5.548225 7 C s 218 5.437295 8 C px
Vector 137 Occ=0.000000D+00 E= 5.370922D-01
MO Center= -2.1D-01, 2.2D-01, 4.8D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 15.467411 11 C s 188 -12.738897 7 C s
39 7.907411 2 C s 14 -6.738312 1 C s
219 6.606694 8 C py 247 5.374296 9 C px
10 -4.940339 1 C s 159 -4.958527 6 C s
43 4.613549 2 C s 213 -4.374617 8 C s
Vector 138 Occ=0.000000D+00 E= 5.474546D-01
MO Center= -1.7D+00, 3.2D-01, -1.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 7.832063 7 C s 304 -7.652304 11 C s
10 -6.198916 1 C s 159 4.917274 6 C s
219 -4.118791 8 C py 300 -3.816240 11 C s
247 -3.438898 9 C px 11 3.032913 1 C px
246 -2.743994 9 C s 6 2.597262 1 C s
Vector 139 Occ=0.000000D+00 E= 5.534462D-01
MO Center= -1.8D+00, 5.2D-01, 4.7D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 8.024505 7 C s 304 -7.750187 11 C s
131 5.625623 5 C px 10 -4.474529 1 C s
155 -3.831535 6 C s 247 -3.655733 9 C px
101 3.474247 4 O s 160 -3.462085 6 C px
184 3.439781 7 C s 126 3.256160 5 C s
Vector 140 Occ=0.000000D+00 E= 5.546743D-01
MO Center= -6.6D-01, 8.2D-01, 2.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.611452 1 C s 159 7.463381 6 C s
14 -7.038431 1 C s 304 -6.408952 11 C s
188 5.755711 7 C s 217 -5.644794 8 C s
44 -4.474382 2 C px 219 -3.925975 8 C py
275 3.670302 10 C s 189 3.577344 7 C px
Vector 141 Occ=0.000000D+00 E= 5.615399D-01
MO Center= -1.2D-03, 3.0D-01, 2.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 20.788273 8 C s 159 -16.132837 6 C s
39 -11.701154 2 C s 189 -10.029164 7 C px
14 7.339266 1 C s 275 -7.024181 10 C s
300 6.936748 11 C s 155 6.718911 6 C s
219 6.747194 8 C py 161 -6.644300 6 C py
Vector 142 Occ=0.000000D+00 E= 5.663235D-01
MO Center= 1.2D+00, 4.9D-01, 9.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 14.986525 11 C s 188 -11.360492 7 C s
14 -8.444870 1 C s 159 -7.792743 6 C s
219 6.848475 8 C py 10 -5.660309 1 C s
44 -5.401565 2 C px 132 5.117570 5 C py
246 5.135759 9 C s 217 5.063243 8 C s
Vector 143 Occ=0.000000D+00 E= 5.787685D-01
MO Center= -1.1D+00, 4.3D-01, 1.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 22.110191 8 C s 39 14.591930 2 C s
188 11.408605 7 C s 159 -10.918076 6 C s
160 -10.469889 6 C px 189 -8.575320 7 C px
161 -7.986995 6 C py 10 -7.224174 1 C s
14 -7.003348 1 C s 450 -6.763760 21 H s
Vector 144 Occ=0.000000D+00 E= 5.849165D-01
MO Center= -1.3D+00, 7.4D-01, -1.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.035053 5 C s 14 6.923358 1 C s
217 -6.307820 8 C s 277 -5.251251 10 C py
159 5.064848 6 C s 39 -4.926863 2 C s
44 4.929740 2 C px 304 -4.537683 11 C s
190 -4.251185 7 C py 219 -3.806155 8 C py
Vector 145 Occ=0.000000D+00 E= 6.000464D-01
MO Center= 7.0D-01, 1.1D+00, 3.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -12.938253 7 C s 43 -12.175920 2 C s
14 12.106855 1 C s 304 12.102041 11 C s
155 -10.136149 6 C s 184 9.612272 7 C s
159 -6.826249 6 C s 213 -6.567064 8 C s
219 6.007964 8 C py 271 5.629319 10 C s
Vector 146 Occ=0.000000D+00 E= 6.073537D-01
MO Center= 5.3D-01, 4.3D-01, 2.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.400588 8 C s 300 6.281746 11 C s
131 5.379243 5 C px 43 5.183200 2 C s
44 4.648833 2 C px 304 -3.608162 11 C s
160 -3.479959 6 C px 126 -3.138568 5 C s
132 -3.106882 5 C py 218 3.037363 8 C px
Vector 147 Occ=0.000000D+00 E= 6.135048D-01
MO Center= 4.1D-01, 2.7D-01, 5.6D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.979519 1 C s 39 5.486420 2 C s
184 -5.363117 7 C s 300 -5.194060 11 C s
242 4.928600 9 C s 44 4.799064 2 C px
43 -4.365503 2 C s 155 4.298962 6 C s
126 -4.026903 5 C s 159 -4.021151 6 C s
Vector 148 Occ=0.000000D+00 E= 6.250753D-01
MO Center= 1.3D+00, 7.2D-01, 1.8D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 11.969796 8 C s 159 -10.280241 6 C s
43 -7.968903 2 C s 304 6.667433 11 C s
213 -6.298679 8 C s 189 -5.656676 7 C px
219 5.649614 8 C py 126 -5.043838 5 C s
188 -5.031294 7 C s 190 4.920901 7 C py
Vector 149 Occ=0.000000D+00 E= 6.323695D-01
MO Center= 5.7D-01, 3.0D-01, 4.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.340700 1 C s 43 -12.812640 2 C s
213 -11.993403 8 C s 217 11.767560 8 C s
184 10.187382 7 C s 242 7.402366 9 C s
160 -7.266561 6 C px 450 -6.257048 21 H s
159 -6.101811 6 C s 271 -5.883649 10 C s
Vector 150 Occ=0.000000D+00 E= 6.372440D-01
MO Center= -4.6D-02, 6.5D-02, 2.0D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.886162 5 C s 10 6.994298 1 C s
39 -6.591113 2 C s 155 -6.386758 6 C s
184 5.249797 7 C s 14 4.562933 1 C s
300 3.983396 11 C s 247 -3.147288 9 C px
159 -3.031461 6 C s 441 2.677710 20 H s
Vector 151 Occ=0.000000D+00 E= 6.392863D-01
MO Center= 1.1D-01, -1.9D-02, 2.3D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 15.354347 1 C s 43 -15.309065 2 C s
304 -12.987955 11 C s 188 11.871266 7 C s
300 -7.339068 11 C s 450 -6.856179 21 H s
217 5.940045 8 C s 362 5.822403 13 O s
219 -5.582258 8 C py 44 5.373616 2 C px
Vector 152 Occ=0.000000D+00 E= 6.440238D-01
MO Center= 1.2D+00, 9.5D-01, 5.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 11.090794 11 C s 190 10.724038 7 C py
159 -10.384424 6 C s 131 9.657398 5 C px
160 -7.421756 6 C px 218 -7.282352 8 C px
247 7.271645 9 C px 217 6.972638 8 C s
43 6.246726 2 C s 188 -5.881646 7 C s
Vector 153 Occ=0.000000D+00 E= 6.495970D-01
MO Center= 3.5D-01, 3.2D-01, 1.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.045720 1 C s 43 -12.504316 2 C s
217 -10.772404 8 C s 159 10.536961 6 C s
304 -9.085896 11 C s 190 -8.777452 7 C py
155 -7.888910 6 C s 10 7.823191 1 C s
160 7.802705 6 C px 213 7.035437 8 C s
Vector 154 Occ=0.000000D+00 E= 6.583776D-01
MO Center= -7.8D-01, 6.7D-01, -1.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 24.654843 1 C s 43 -16.491058 2 C s
159 -9.364376 6 C s 217 9.274909 8 C s
190 8.391925 7 C py 188 -8.220954 7 C s
304 7.558917 11 C s 44 7.383958 2 C px
10 7.139545 1 C s 160 -6.090577 6 C px
Vector 155 Occ=0.000000D+00 E= 6.717930D-01
MO Center= 1.8D+00, 9.6D-01, 2.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 -9.867639 8 C px 161 9.581925 6 C py
242 -7.800937 9 C s 188 -7.625278 7 C s
184 6.891267 7 C s 304 6.639161 11 C s
247 5.646749 9 C px 217 -5.407561 8 C s
430 5.325748 19 H s 431 5.068895 19 H s
Vector 156 Occ=0.000000D+00 E= 6.743755D-01
MO Center= 1.4D-01, 2.8D-01, -1.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.454255 1 C s 43 -13.636085 2 C s
217 -10.293799 8 C s 160 7.420538 6 C px
39 -6.302411 2 C s 159 5.731300 6 C s
132 5.283387 5 C py 248 4.950535 9 C py
188 -4.683697 7 C s 189 4.697984 7 C px
Vector 157 Occ=0.000000D+00 E= 6.772920D-01
MO Center= 1.4D+00, 8.7D-02, 9.3D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 22.341335 8 C s 159 -16.406454 6 C s
189 -13.509742 7 C px 14 12.103196 1 C s
219 11.387684 8 C py 248 -8.507697 9 C py
160 -8.242859 6 C px 247 7.636623 9 C px
275 -7.446870 10 C s 131 7.406983 5 C px
Vector 158 Occ=0.000000D+00 E= 6.795560D-01
MO Center= 1.5D-01, 1.1D-01, -3.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 10.008454 8 C s 39 -8.129076 2 C s
217 -7.762802 8 C s 126 -7.589111 5 C s
300 -7.325153 11 C s 159 6.224754 6 C s
14 4.797260 1 C s 155 -4.439522 6 C s
218 4.093200 8 C px 185 -3.891630 7 C px
Vector 159 Occ=0.000000D+00 E= 6.931268D-01
MO Center= 9.7D-01, 7.5D-03, 9.8D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 14.787487 5 C s 188 10.363078 7 C s
242 9.511960 9 C s 248 -8.516718 9 C py
300 7.949535 11 C s 155 -7.010879 6 C s
217 6.690091 8 C s 184 -6.158533 7 C s
276 -6.183929 10 C px 304 -5.653653 11 C s
Vector 160 Occ=0.000000D+00 E= 6.955647D-01
MO Center= 6.4D-01, 5.8D-01, -1.7D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.347560 2 C s 14 -12.730086 1 C s
184 6.197364 7 C s 218 5.586445 8 C px
131 5.499541 5 C px 155 -5.258710 6 C s
304 5.138799 11 C s 44 -5.024807 2 C px
213 4.595084 8 C s 277 4.405359 10 C py
Vector 161 Occ=0.000000D+00 E= 7.040877D-01
MO Center= 7.7D-01, 7.4D-01, 2.3D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.111684 8 C s 39 5.012988 2 C s
155 -4.900424 6 C s 131 4.459643 5 C px
271 -4.362475 10 C s 10 -4.168703 1 C s
126 4.139953 5 C s 450 -3.893761 21 H s
300 3.850955 11 C s 185 -2.778774 7 C px
Vector 162 Occ=0.000000D+00 E= 7.097861D-01
MO Center= 9.9D-01, -1.8D-01, 3.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 16.198175 11 C s 242 10.248671 9 C s
184 -10.161208 7 C s 362 -10.102996 13 O s
271 -9.591590 10 C s 450 7.019019 21 H s
277 -6.110917 10 C py 188 5.594617 7 C s
190 -5.372962 7 C py 276 -4.956424 10 C px
Vector 163 Occ=0.000000D+00 E= 7.198538D-01
MO Center= 1.2D+00, 6.9D-02, 1.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 18.671925 8 C s 160 -15.169868 6 C px
188 14.419249 7 C s 300 -11.185775 11 C s
304 -10.574525 11 C s 213 -10.137202 8 C s
130 -9.942187 5 C s 159 -8.287844 6 C s
276 -8.262703 10 C px 131 7.871332 5 C px
Vector 164 Occ=0.000000D+00 E= 7.264646D-01
MO Center= 2.6D-02, 1.0D-01, -1.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.233285 2 C s 126 4.938698 5 C s
155 -4.728031 6 C s 184 4.114354 7 C s
271 4.070724 10 C s 131 3.832186 5 C px
362 3.823640 13 O s 10 -3.067147 1 C s
302 -3.078826 11 C py 450 -2.996478 21 H s
Vector 165 Occ=0.000000D+00 E= 7.437656D-01
MO Center= -3.5D-01, 5.8D-02, 2.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.637264 1 C s 43 -8.763837 2 C s
304 -7.758210 11 C s 10 -7.171407 1 C s
188 6.345870 7 C s 242 -6.075120 9 C s
217 5.094931 8 C s 271 5.059114 10 C s
362 4.443683 13 O s 160 -4.397312 6 C px
Vector 166 Occ=0.000000D+00 E= 7.521590D-01
MO Center= 4.1D-01, -2.4D-01, -1.9D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -6.939597 10 C s 39 6.661618 2 C s
131 6.508074 5 C px 155 5.429705 6 C s
14 4.478225 1 C s 44 4.139233 2 C px
301 4.143968 11 C px 213 3.659992 8 C s
242 -3.466164 9 C s 10 -3.411293 1 C s
Vector 167 Occ=0.000000D+00 E= 7.569292D-01
MO Center= 1.2D+00, -1.5D-03, 1.2D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -8.294357 2 C s 14 7.590654 1 C s
217 -6.864424 8 C s 160 5.357040 6 C px
450 4.912861 21 H s 188 -4.263099 7 C s
271 -4.265745 10 C s 39 -4.104185 2 C s
130 3.867671 5 C s 131 -3.789709 5 C px
Vector 168 Occ=0.000000D+00 E= 7.654799D-01
MO Center= 4.3D-01, -8.3D-01, 2.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 8.628545 11 C s 188 -8.291829 7 C s
14 7.542626 1 C s 302 -7.462029 11 C py
184 6.454416 7 C s 273 -5.868471 10 C py
272 -5.641641 10 C px 43 -5.107077 2 C s
243 -5.070469 9 C px 333 -4.507411 12 O s
Vector 169 Occ=0.000000D+00 E= 7.747506D-01
MO Center= -6.0D-01, 1.3D-01, 1.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 20.562951 8 C s 159 -13.799912 6 C s
10 -13.702075 1 C s 160 -12.845809 6 C px
39 9.619152 2 C s 190 9.534010 7 C py
304 8.836620 11 C s 218 -7.852646 8 C px
189 -7.544376 7 C px 219 7.395133 8 C py
Vector 170 Occ=0.000000D+00 E= 7.844395D-01
MO Center= -5.6D-01, 3.8D-01, 9.7D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 8.380149 7 C s 242 8.251096 9 C s
126 7.710372 5 C s 304 -7.578617 11 C s
271 -7.487203 10 C s 132 -5.361531 5 C py
276 -5.350140 10 C px 213 -5.249016 8 C s
190 -5.040555 7 C py 43 -3.851471 2 C s
Vector 171 Occ=0.000000D+00 E= 8.008798D-01
MO Center= 1.2D+00, 6.7D-01, 2.8D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 9.692703 9 C s 159 9.211966 6 C s
126 9.042479 5 C s 39 7.614812 2 C s
304 -6.912937 11 C s 217 -6.731636 8 C s
184 6.641841 7 C s 188 6.658625 7 C s
271 -6.485388 10 C s 10 -5.908915 1 C s
Vector 172 Occ=0.000000D+00 E= 8.033025D-01
MO Center= 1.1D+00, 3.3D-01, 1.7D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 11.604072 5 C s 155 -11.387855 6 C s
271 -9.424613 10 C s 188 6.948275 7 C s
184 6.507360 7 C s 159 6.181279 6 C s
304 -6.118954 11 C s 14 -5.765260 1 C s
213 -5.564419 8 C s 247 -5.565089 9 C px
Vector 173 Occ=0.000000D+00 E= 8.241039D-01
MO Center= 6.5D-01, 5.8D-01, 2.1D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 17.575081 8 C s 126 13.369659 5 C s
159 -10.294016 6 C s 160 -10.315160 6 C px
101 -9.642636 4 O s 39 8.190795 2 C s
189 -7.862472 7 C px 271 -7.281344 10 C s
14 -6.671206 1 C s 10 -6.363726 1 C s
Vector 174 Occ=0.000000D+00 E= 8.423052D-01
MO Center= -4.8D-01, 1.0D-01, 8.2D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.496037 4 O s 271 -9.286987 10 C s
217 8.275468 8 C s 39 -5.972022 2 C s
43 -5.635109 2 C s 160 -5.398207 6 C px
10 4.428472 1 C s 185 4.058180 7 C px
41 3.988620 2 C py 156 3.952739 6 C px
Vector 175 Occ=0.000000D+00 E= 8.606315D-01
MO Center= -1.1D+00, 1.1D-01, 3.3D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.840068 2 C s 14 -6.733240 1 C s
10 4.545312 1 C s 188 4.345730 7 C s
300 -3.590444 11 C s 242 -3.293234 9 C s
40 3.205574 2 C px 271 2.941019 10 C s
304 -2.862167 11 C s 301 -2.816245 11 C px
Vector 176 Occ=0.000000D+00 E= 8.652887D-01
MO Center= -1.9D-01, -2.1D-01, 1.5D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 14.865731 8 C s 188 12.674282 7 C s
304 -10.458982 11 C s 43 -9.143893 2 C s
160 -9.110003 6 C px 362 8.949382 13 O s
39 -8.720565 2 C s 10 6.994238 1 C s
301 6.831830 11 C px 300 -5.373127 11 C s
Vector 177 Occ=0.000000D+00 E= 8.747918D-01
MO Center= -2.0D+00, 7.0D-02, -1.0D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.311047 2 C s 10 5.889630 1 C s
450 5.818749 21 H s 101 -5.716094 4 O s
131 5.263415 5 C px 14 -5.131207 1 C s
362 -5.102316 13 O s 40 3.642414 2 C px
300 3.484929 11 C s 104 3.315433 4 O pz
Vector 178 Occ=0.000000D+00 E= 8.892242D-01
MO Center= -8.6D-01, 2.1D-01, -1.6D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 9.048677 5 C py 272 -8.548378 10 C px
155 -7.911131 6 C s 217 7.028862 8 C s
242 5.396927 9 C s 159 -5.036901 6 C s
304 4.708016 11 C s 10 -4.421475 1 C s
160 -4.170702 6 C px 184 4.157714 7 C s
Vector 179 Occ=0.000000D+00 E= 8.929346D-01
MO Center= 3.1D-01, -3.3D-01, 2.3D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.048232 1 C s 155 4.142035 6 C s
271 4.108684 10 C s 301 3.879601 11 C px
333 -3.552499 12 O s 304 -3.516432 11 C s
44 3.317499 2 C px 126 -3.291029 5 C s
217 -3.187865 8 C s 329 -3.192474 12 O s
Vector 180 Occ=0.000000D+00 E= 8.997796D-01
MO Center= 6.3D-01, 2.4D-01, 1.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 13.934418 10 C s 300 -7.756117 11 C s
155 -7.711915 6 C s 242 -6.183507 9 C s
126 5.887879 5 C s 243 5.456414 9 C px
273 -5.223805 10 C py 301 -4.996036 11 C px
131 -4.327409 5 C px 186 -3.955275 7 C py
Vector 181 Occ=0.000000D+00 E= 9.387342D-01
MO Center= 2.1D-01, 2.3D-01, 1.8D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 10.550723 8 C s 271 8.665960 10 C s
14 7.932168 1 C s 155 -7.537686 6 C s
43 -6.943038 2 C s 39 -6.452479 2 C s
101 5.756859 4 O s 128 5.627610 5 C py
160 -5.546435 6 C px 159 -5.307044 6 C s
Vector 182 Occ=0.000000D+00 E= 9.565672D-01
MO Center= -8.4D-01, -5.9D-02, 4.0D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.970612 8 C s 101 -6.054131 4 O s
188 5.448891 7 C s 160 -5.327683 6 C px
272 -5.156949 10 C px 242 4.962252 9 C s
131 4.865159 5 C px 43 4.003461 2 C s
130 -3.551034 5 C s 276 -3.544605 10 C px
Vector 183 Occ=0.000000D+00 E= 9.616975D-01
MO Center= 6.0D-01, 3.7D-01, 1.2D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.422522 4 O s 128 -6.276490 5 C py
272 5.880992 10 C px 127 5.516837 5 C px
242 -5.503718 9 C s 243 5.518366 9 C px
304 -5.405205 11 C s 156 -5.314843 6 C px
214 -5.057354 8 C px 271 -4.792957 10 C s
Vector 184 Occ=0.000000D+00 E= 9.683397D-01
MO Center= -5.1D-01, 5.0D-01, 2.1D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.121224 5 C s 273 -7.185571 10 C py
127 6.073233 5 C px 271 -5.938464 10 C s
362 -4.563024 13 O s 128 -3.996714 5 C py
272 4.008401 10 C px 188 3.768906 7 C s
450 3.486905 21 H s 39 3.233352 2 C s
Vector 185 Occ=0.000000D+00 E= 9.841313D-01
MO Center= 4.4D-01, 2.9D-01, 1.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.422620 5 C s 242 -7.586661 9 C s
272 6.483171 10 C px 213 4.917891 8 C s
217 4.868644 8 C s 101 -4.574156 4 O s
243 4.242820 9 C px 160 -3.598635 6 C px
214 -3.566748 8 C px 302 3.407483 11 C py
Vector 186 Occ=0.000000D+00 E= 9.859024D-01
MO Center= -1.3D-01, 5.5D-01, 1.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.537051 5 C s 43 -6.858779 2 C s
14 5.956799 1 C s 271 -5.639262 10 C s
128 -5.043253 5 C py 242 -4.951157 9 C s
272 4.656665 10 C px 188 -4.269062 7 C s
156 -3.971492 6 C px 304 3.959712 11 C s
Vector 187 Occ=0.000000D+00 E= 1.015517D+00
MO Center= 6.1D-02, -4.2D-01, 1.4D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 10.899470 10 C px 128 -6.816838 5 C py
126 6.459447 5 C s 188 6.442487 7 C s
301 -6.397281 11 C px 101 -5.858347 4 O s
362 -5.459508 13 O s 243 5.424158 9 C px
217 5.224924 8 C s 242 -5.223440 9 C s
Vector 188 Occ=0.000000D+00 E= 1.027452D+00
MO Center= -1.1D+00, 4.0D-01, 1.8D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.737864 2 C s 126 6.260338 5 C s
272 5.958270 10 C px 242 -5.707825 9 C s
14 -5.576865 1 C s 39 5.370516 2 C s
101 -4.696986 4 O s 128 -4.100789 5 C py
72 -3.574406 3 O s 243 3.475923 9 C px
Vector 189 Occ=0.000000D+00 E= 1.029174D+00
MO Center= 4.4D-01, -4.0D-01, 2.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 -6.516320 11 C s 14 6.136131 1 C s
184 -6.071601 7 C s 43 -6.014996 2 C s
271 5.153139 10 C s 273 -3.742640 10 C py
186 3.610875 7 C py 188 -3.389058 7 C s
213 3.400557 8 C s 44 3.143311 2 C px
Vector 190 Occ=0.000000D+00 E= 1.033648D+00
MO Center= -1.2D-01, -3.1D-01, 3.7D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 13.133236 10 C s 184 -11.053074 7 C s
213 8.055170 8 C s 155 7.973858 6 C s
242 -7.301885 9 C s 300 -6.023042 11 C s
304 -5.872232 11 C s 186 5.475056 7 C py
126 -5.390120 5 C s 43 -5.191238 2 C s
Vector 191 Occ=0.000000D+00 E= 1.038128D+00
MO Center= -1.8D-01, 3.1D-01, -1.5D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 12.219322 5 C s 272 8.856340 10 C px
128 -7.953631 5 C py 273 -7.133999 10 C py
271 -6.794355 10 C s 242 -5.207445 9 C s
155 3.943603 6 C s 244 2.928823 9 C py
301 -2.936939 11 C px 333 2.734927 12 O s
Vector 192 Occ=0.000000D+00 E= 1.064167D+00
MO Center= 7.1D-01, 2.5D-01, 4.5D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.608977 5 C s 39 3.069357 2 C s
155 -2.727807 6 C s 97 -2.442454 4 O s
131 2.015512 5 C px 129 -1.872103 5 C pz
273 -1.857465 10 C py 271 -1.766185 10 C s
158 1.705637 6 C pz 184 1.523075 7 C s
Vector 193 Occ=0.000000D+00 E= 1.068115D+00
MO Center= 8.0D-01, -5.6D-01, 6.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 5.296457 10 C s 300 -5.240220 11 C s
101 -4.332316 4 O s 217 4.097431 8 C s
126 3.993545 5 C s 333 2.759742 12 O s
188 2.407749 7 C s 39 2.292724 2 C s
159 -2.271755 6 C s 362 2.189387 13 O s
Vector 194 Occ=0.000000D+00 E= 1.082034D+00
MO Center= -9.7D-01, -1.4D-01, 9.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 5.690348 5 C px 272 -3.736763 10 C px
213 3.618094 8 C s 12 2.692371 1 C py
155 2.687594 6 C s 44 2.590661 2 C px
40 2.469806 2 C px 39 2.397386 2 C s
127 2.390348 5 C px 103 -2.372602 4 O py
Vector 195 Occ=0.000000D+00 E= 1.090126D+00
MO Center= 7.7D-01, 1.7D-01, 2.3D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.957002 1 C s 43 -7.756115 2 C s
271 -6.144381 10 C s 304 -4.606177 11 C s
44 4.351257 2 C px 358 -4.153127 13 O s
217 4.105644 8 C s 126 4.024655 5 C s
300 3.877265 11 C s 155 3.734810 6 C s
Vector 196 Occ=0.000000D+00 E= 1.095657D+00
MO Center= 3.2D-01, -7.7D-01, 2.1D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -13.659666 9 C s 217 12.843081 8 C s
300 9.886292 11 C s 159 -9.475648 6 C s
272 7.543404 10 C px 160 -6.314968 6 C px
14 -5.802403 1 C s 189 -5.802440 7 C px
273 5.232098 10 C py 184 -5.187532 7 C s
Vector 197 Occ=0.000000D+00 E= 1.101871D+00
MO Center= 4.1D-01, 6.9D-01, -1.4D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.280114 5 C s 155 -8.658863 6 C s
184 6.545866 7 C s 271 -5.921575 10 C s
43 -5.379537 2 C s 213 -5.389926 8 C s
217 5.208238 8 C s 14 4.940593 1 C s
157 3.544295 6 C py 127 3.449580 5 C px
Vector 198 Occ=0.000000D+00 E= 1.111141D+00
MO Center= -4.2D-01, 7.8D-01, -2.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.959434 5 C s 271 -5.363534 10 C s
217 -5.209314 8 C s 72 -4.543964 3 O s
159 4.121503 6 C s 14 3.651314 1 C s
184 3.479555 7 C s 189 3.292684 7 C px
44 3.080427 2 C px 273 -2.691447 10 C py
Vector 199 Occ=0.000000D+00 E= 1.118835D+00
MO Center= -1.1D+00, 7.6D-01, -4.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.551134 5 C s 273 -5.226505 10 C py
72 4.918958 3 O s 127 4.780939 5 C px
217 -4.338241 8 C s 159 4.005704 6 C s
39 -3.922495 2 C s 304 -3.864425 11 C s
188 3.440496 7 C s 300 -3.366844 11 C s
Vector 200 Occ=0.000000D+00 E= 1.123126D+00
MO Center= 1.1D-02, 4.2D-01, 2.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 14.848992 5 C s 271 -9.944167 10 C s
273 -9.701530 10 C py 127 9.307709 5 C px
155 -8.328391 6 C s 300 -8.077872 11 C s
43 -7.849612 2 C s 14 6.772842 1 C s
157 4.801431 6 C py 184 4.115817 7 C s
Vector 201 Occ=0.000000D+00 E= 1.136284D+00
MO Center= -3.3D-02, 1.8D-01, 4.4D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -22.875865 9 C s 213 22.046393 8 C s
184 -19.938583 7 C s 155 18.535169 6 C s
271 14.372616 10 C s 126 -10.553860 5 C s
214 -10.465731 8 C px 186 8.729770 7 C py
244 -8.754558 9 C py 127 -8.080166 5 C px
Vector 202 Occ=0.000000D+00 E= 1.145036D+00
MO Center= -5.0D-01, 8.4D-01, -2.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 10.639314 7 C s 155 -8.237586 6 C s
126 6.775861 5 C s 10 -6.340523 1 C s
213 -6.268703 8 C s 271 -6.171953 10 C s
242 5.458248 9 C s 188 5.387646 7 C s
304 -4.656499 11 C s 43 4.170190 2 C s
Vector 203 Occ=0.000000D+00 E= 1.149124D+00
MO Center= -3.2D-02, -1.1D+00, -6.9D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 14.001404 6 C s 184 -14.018988 7 C s
242 -13.263922 9 C s 213 13.182484 8 C s
271 7.144877 10 C s 126 -6.328633 5 C s
214 -6.307987 8 C px 186 6.003951 7 C py
272 4.721702 10 C px 244 -4.623638 9 C py
Vector 204 Occ=0.000000D+00 E= 1.154227D+00
MO Center= -3.3D-01, -8.2D-01, 6.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 10.210066 13 O s 217 9.290492 8 C s
159 -8.519928 6 C s 304 8.290349 11 C s
272 -6.391998 10 C px 126 -5.605016 5 C s
271 5.599368 10 C s 128 5.233144 5 C py
189 -4.952359 7 C px 275 -4.538373 10 C s
Vector 205 Occ=0.000000D+00 E= 1.165797D+00
MO Center= 3.0D-01, -4.0D-01, -1.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 13.184588 11 C s 213 -10.144095 8 C s
155 -10.033397 6 C s 271 -7.541324 10 C s
242 6.561069 9 C s 43 5.131468 2 C s
273 4.970646 10 C py 214 4.935564 8 C px
184 4.794132 7 C s 358 -4.480438 13 O s
Vector 206 Occ=0.000000D+00 E= 1.173562D+00
MO Center= -1.3D+00, 4.3D-01, -1.4D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 12.588862 5 C s 242 11.402790 9 C s
213 -9.763332 8 C s 155 -9.026742 6 C s
217 8.097112 8 C s 39 5.649349 2 C s
160 -5.327867 6 C px 159 -4.998127 6 C s
271 -4.838794 10 C s 244 4.691256 9 C py
Vector 207 Occ=0.000000D+00 E= 1.177079D+00
MO Center= 2.1D-01, -1.7D+00, -1.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 8.377098 6 C s 333 -6.383641 12 O s
184 -6.296423 7 C s 271 6.114878 10 C s
213 5.375772 8 C s 305 5.359143 11 C px
217 4.965183 8 C s 362 4.961295 13 O s
159 -4.138813 6 C s 242 -4.124760 9 C s
Vector 208 Occ=0.000000D+00 E= 1.192820D+00
MO Center= -6.7D-01, -3.3D-01, -1.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.793072 6 C s 126 -10.464835 5 C s
213 9.581973 8 C s 242 -7.970809 9 C s
184 -7.867778 7 C s 271 6.760455 10 C s
188 -6.412536 7 C s 157 -5.610690 6 C py
186 5.249210 7 C py 68 4.866490 3 O s
Vector 209 Occ=0.000000D+00 E= 1.198179D+00
MO Center= 4.0D-01, -1.0D+00, -3.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -24.071334 9 C s 155 22.654165 6 C s
184 -18.882742 7 C s 271 16.545169 10 C s
213 14.970169 8 C s 126 -11.714764 5 C s
272 9.213551 10 C px 127 -8.915003 5 C px
243 7.826973 9 C px 157 -7.521964 6 C py
Vector 210 Occ=0.000000D+00 E= 1.202727D+00
MO Center= 7.6D-01, -3.1D-01, 5.8D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.343030 9 C s 213 5.401604 8 C s
271 -5.281897 10 C s 184 4.768499 7 C s
155 -4.209183 6 C s 243 -4.103572 9 C px
156 -3.885121 6 C px 238 -3.605868 9 C s
273 -2.924257 10 C py 215 -2.811823 8 C py
Vector 211 Occ=0.000000D+00 E= 1.211226D+00
MO Center= 1.3D-02, -6.8D-02, -8.3D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -10.014382 9 C s 155 9.469241 6 C s
271 -7.008332 10 C s 272 6.063935 10 C px
39 -5.580304 2 C s 128 -5.301446 5 C py
14 -4.967371 1 C s 43 4.639705 2 C s
304 -4.505858 11 C s 247 -3.634277 9 C px
Vector 212 Occ=0.000000D+00 E= 1.224066D+00
MO Center= -1.4D+00, 7.2D-01, -2.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.947951 1 C s 43 -12.763439 2 C s
217 8.262646 8 C s 184 7.131293 7 C s
271 -7.003771 10 C s 126 4.829818 5 C s
128 -4.692270 5 C py 159 -4.427229 6 C s
10 4.220609 1 C s 68 -4.119838 3 O s
Vector 213 Occ=0.000000D+00 E= 1.228385D+00
MO Center= 4.9D-01, 5.0D-01, 1.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 25.034909 5 C s 213 -24.678781 8 C s
184 19.196521 7 C s 273 -10.925330 10 C py
242 10.700705 9 C s 271 -9.472699 10 C s
214 9.020232 8 C px 186 -8.635948 7 C py
244 8.416948 9 C py 155 -7.369894 6 C s
Vector 214 Occ=0.000000D+00 E= 1.238207D+00
MO Center= -7.2D-02, 2.7D-01, 4.8D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 13.852238 10 C s 184 -12.121560 7 C s
300 -10.383751 11 C s 14 9.850271 1 C s
155 9.343164 6 C s 217 6.336452 8 C s
10 5.582719 1 C s 43 -5.594335 2 C s
185 5.292106 7 C px 302 -4.933756 11 C py
Vector 215 Occ=0.000000D+00 E= 1.238932D+00
MO Center= -8.1D-01, 4.6D-01, -1.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 20.716310 5 C s 271 -20.745308 10 C s
213 -18.552783 8 C s 184 15.299655 7 C s
242 15.025356 9 C s 155 -14.487801 6 C s
214 7.560944 8 C px 127 7.488845 5 C px
157 6.572077 6 C py 244 6.333917 9 C py
Vector 216 Occ=0.000000D+00 E= 1.256264D+00
MO Center= -1.9D-01, 3.3D-01, -1.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 17.101012 5 C s 273 -14.345005 10 C py
155 -11.675799 6 C s 300 -11.643031 11 C s
213 -9.689743 8 C s 127 9.297089 5 C px
184 8.710228 7 C s 242 8.592828 9 C s
271 -8.037173 10 C s 39 -7.343408 2 C s
Vector 217 Occ=0.000000D+00 E= 1.274335D+00
MO Center= -1.4D-01, 1.4D-02, 2.6D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -6.770285 8 C s 126 6.190978 5 C s
213 6.042819 8 C s 159 4.885554 6 C s
450 -4.618571 21 H s 156 -4.526345 6 C px
128 -4.243356 5 C py 300 -3.923393 11 C s
185 -3.309348 7 C px 184 3.286067 7 C s
Vector 218 Occ=0.000000D+00 E= 1.275281D+00
MO Center= 3.1D-01, 5.1D-01, 1.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 10.085645 7 C s 155 -7.271220 6 C s
14 6.972277 1 C s 126 -6.676177 5 C s
188 -6.644199 7 C s 10 6.241614 1 C s
271 -5.775144 10 C s 304 4.807565 11 C s
300 4.596960 11 C s 156 -4.034160 6 C px
Vector 219 Occ=0.000000D+00 E= 1.289998D+00
MO Center= 2.0D-01, 4.8D-01, -2.8D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.635209 1 C s 242 7.454154 9 C s
217 -6.441965 8 C s 44 5.250564 2 C px
43 -5.183182 2 C s 159 4.299542 6 C s
215 4.248659 8 C py 155 -4.095144 6 C s
185 -4.072712 7 C px 300 -3.580252 11 C s
Vector 220 Occ=0.000000D+00 E= 1.299157D+00
MO Center= 1.9D-01, -3.2D-01, 1.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 14.536139 7 C s 304 -12.319649 11 C s
271 10.023350 10 C s 184 -8.099928 7 C s
277 -6.862658 10 C py 128 6.541205 5 C py
215 6.093782 8 C py 155 -5.971597 6 C s
219 -5.923016 8 C py 246 -5.951783 9 C s
Vector 221 Occ=0.000000D+00 E= 1.307557D+00
MO Center= 6.9D-01, 3.1D-01, 7.7D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 11.698314 5 C s 271 -11.372373 10 C s
39 -8.501218 2 C s 213 -8.054459 8 C s
215 7.174265 8 C py 242 7.005858 9 C s
244 7.012035 9 C py 185 -5.678128 7 C px
272 5.518491 10 C px 273 -5.350387 10 C py
Vector 222 Occ=0.000000D+00 E= 1.322011D+00
MO Center= 6.5D-01, -4.5D-01, 1.2D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 17.879423 5 C s 271 -14.552741 10 C s
300 -14.319824 11 C s 242 9.391957 9 C s
159 8.656827 6 C s 217 -8.487388 8 C s
14 -7.639547 1 C s 273 -7.042236 10 C py
188 6.783404 7 C s 329 5.889699 12 O s
Vector 223 Occ=0.000000D+00 E= 1.327364D+00
MO Center= 6.8D-01, 5.3D-01, 2.5D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 17.490914 5 C s 271 -7.482990 10 C s
217 -6.522616 8 C s 10 -4.874528 1 C s
159 4.627152 6 C s 101 -4.385663 4 O s
128 -4.382752 5 C py 273 -4.115337 10 C py
329 -3.943934 12 O s 155 -3.910511 6 C s
Vector 224 Occ=0.000000D+00 E= 1.337498D+00
MO Center= 9.3D-01, 5.8D-01, 2.9D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 10.027114 6 C s 184 -8.790122 7 C s
213 6.933430 8 C s 43 -6.433640 2 C s
14 5.828842 1 C s 128 -5.110382 5 C py
39 -4.245292 2 C s 186 3.473104 7 C py
300 -2.874335 11 C s 127 -2.858562 5 C px
Vector 225 Occ=0.000000D+00 E= 1.341544D+00
MO Center= 4.2D-03, 3.5D-01, 1.9D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -18.648449 10 C s 126 17.409218 5 C s
184 17.386632 7 C s 127 16.107819 5 C px
155 -13.222290 6 C s 213 -13.112025 8 C s
273 -12.849525 10 C py 39 8.869163 2 C s
97 8.175633 4 O s 156 -7.859641 6 C px
Vector 226 Occ=0.000000D+00 E= 1.356404D+00
MO Center= -9.6D-01, 6.0D-01, -2.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 9.181559 10 C s 39 -5.273924 2 C s
304 -5.045303 11 C s 126 -4.633497 5 C s
127 -4.231537 5 C px 131 -3.924006 5 C px
159 3.675545 6 C s 217 -3.339844 8 C s
215 3.270679 8 C py 188 3.238750 7 C s
Vector 227 Occ=0.000000D+00 E= 1.359925D+00
MO Center= 9.8D-01, 5.1D-01, 1.5D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.333429 7 C s 188 -5.165847 7 C s
213 4.742136 8 C s 242 -4.661242 9 C s
304 4.489226 11 C s 156 -4.146727 6 C px
244 -4.037023 9 C py 97 -3.807880 4 O s
217 -3.812523 8 C s 215 -3.178818 8 C py
Vector 228 Occ=0.000000D+00 E= 1.367190D+00
MO Center= 1.3D+00, 5.1D-01, 3.3D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -11.618411 9 C s 213 11.354815 8 C s
155 -7.758229 6 C s 14 -5.667840 1 C s
10 -5.142090 1 C s 43 4.485773 2 C s
244 -4.446599 9 C py 39 -4.399171 2 C s
101 4.024388 4 O s 300 4.006150 11 C s
Vector 229 Occ=0.000000D+00 E= 1.376302D+00
MO Center= 7.8D-01, 4.0D-01, 1.2D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 11.096634 10 C s 155 -6.398025 6 C s
39 5.632747 2 C s 300 -4.602084 11 C s
101 -3.851359 4 O s 242 -3.819880 9 C s
156 -3.556364 6 C px 185 -3.397785 7 C px
188 -3.058896 7 C s 213 3.017285 8 C s
Vector 230 Occ=0.000000D+00 E= 1.385253D+00
MO Center= 7.9D-01, 1.6D-01, 1.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -10.871957 7 C s 185 10.348239 7 C px
215 -10.279134 8 C py 156 10.113065 6 C px
213 9.408715 8 C s 273 8.423483 10 C py
244 -8.255134 9 C py 217 7.932970 8 C s
242 -7.540934 9 C s 128 7.066912 5 C py
Vector 231 Occ=0.000000D+00 E= 1.401789D+00
MO Center= 3.5D-01, 1.5D-01, 1.2D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 19.571639 10 C s 242 -15.711129 9 C s
155 -11.523211 6 C s 126 7.823334 5 C s
217 -6.686618 8 C s 243 6.546802 9 C px
273 6.577663 10 C py 188 -5.604390 7 C s
101 -5.569467 4 O s 272 5.522336 10 C px
Vector 232 Occ=0.000000D+00 E= 1.411861D+00
MO Center= 2.1D-01, 6.6D-03, 1.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.165887 7 C s 39 -7.318286 2 C s
128 -4.619637 5 C py 14 4.130752 1 C s
272 4.010976 10 C px 188 -3.792979 7 C s
300 -3.477730 11 C s 248 3.321959 9 C py
180 -3.266215 7 C s 97 -3.247008 4 O s
Vector 233 Occ=0.000000D+00 E= 1.417918D+00
MO Center= -6.6D-01, 9.6D-01, -5.2D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 12.606819 6 C s 213 12.400721 8 C s
242 -10.776754 9 C s 39 8.848220 2 C s
128 -6.330469 5 C py 184 -6.360088 7 C s
186 6.300506 7 C py 272 5.714216 10 C px
157 -5.471280 6 C py 43 -5.139615 2 C s
Vector 234 Occ=0.000000D+00 E= 1.426003D+00
MO Center= -1.2D-01, -3.1D-02, 3.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 12.744053 8 C s 126 11.761747 5 C s
242 -11.769462 9 C s 184 -10.194230 7 C s
214 -5.521469 8 C px 272 3.895952 10 C px
39 -3.857028 2 C s 273 -3.372376 10 C py
186 3.300044 7 C py 127 3.131813 5 C px
Vector 235 Occ=0.000000D+00 E= 1.432472D+00
MO Center= -1.5D+00, 7.4D-01, 1.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 -5.850789 10 C px 10 5.750602 1 C s
14 5.734897 1 C s 213 5.298747 8 C s
271 -4.837553 10 C s 97 -3.579568 4 O s
358 3.409935 13 O s 243 -3.335198 9 C px
44 3.172731 2 C px 6 -3.143302 1 C s
Vector 236 Occ=0.000000D+00 E= 1.434778D+00
MO Center= -1.2D+00, 4.7D-01, 2.2D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 11.207174 8 C s 184 -9.306546 7 C s
271 -7.505094 10 C s 273 -6.244571 10 C py
127 5.427702 5 C px 217 -5.430940 8 C s
128 -4.801975 5 C py 186 4.279183 7 C py
97 4.214929 4 O s 215 3.867091 8 C py
Vector 237 Occ=0.000000D+00 E= 1.444403D+00
MO Center= 6.0D-01, 4.7D-01, 1.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.456019 6 C s 184 -7.164768 7 C s
242 -6.295633 9 C s 43 -5.937892 2 C s
218 -5.802514 8 C px 185 5.373808 7 C px
156 5.331538 6 C px 14 4.854138 1 C s
217 4.171102 8 C s 160 -3.559302 6 C px
Vector 238 Occ=0.000000D+00 E= 1.454953D+00
MO Center= -4.6D-01, 2.4D-01, 1.6D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 11.787551 8 C s 242 -9.269717 9 C s
39 -8.118063 2 C s 300 -7.619502 11 C s
43 -7.546072 2 C s 14 7.406265 1 C s
271 6.678587 10 C s 159 -6.626535 6 C s
272 6.268081 10 C px 213 6.085119 8 C s
Vector 239 Occ=0.000000D+00 E= 1.460128D+00
MO Center= -1.1D+00, 6.6D-01, 6.9D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.712972 2 C s 242 -7.451094 9 C s
43 7.202382 2 C s 14 -6.015623 1 C s
272 5.865488 10 C px 300 -5.447959 11 C s
10 -4.531622 1 C s 68 4.026043 3 O s
128 -3.896293 5 C py 127 3.741998 5 C px
Vector 240 Occ=0.000000D+00 E= 1.471299D+00
MO Center= -1.6D+00, 7.8D-01, -7.6D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.542455 3 O s 271 5.836932 10 C s
40 -4.542360 2 C px 6 -4.359679 1 C s
10 4.135687 1 C s 304 3.824202 11 C s
29 -3.506128 1 C dzz 27 -3.409770 1 C dyy
215 -3.389213 8 C py 127 -3.293653 5 C px
Vector 241 Occ=0.000000D+00 E= 1.484205D+00
MO Center= 2.9D-01, 3.2D-01, 1.8D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 8.278057 9 C s 271 -7.804743 10 C s
128 -7.344263 5 C py 39 -6.077331 2 C s
184 -5.832661 7 C s 126 -5.515375 5 C s
215 5.484170 8 C py 156 -4.932247 6 C px
157 -4.556690 6 C py 185 -4.514543 7 C px
Vector 242 Occ=0.000000D+00 E= 1.518087D+00
MO Center= 5.3D-01, 5.9D-01, 3.1D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 31.533371 5 C s 271 -27.163155 10 C s
155 -25.183901 6 C s 242 15.015711 9 C s
184 14.171890 7 C s 213 -11.381802 8 C s
159 8.377311 6 C s 188 8.418506 7 C s
304 -7.992087 11 C s 190 -7.345217 7 C py
Vector 243 Occ=0.000000D+00 E= 1.521549D+00
MO Center= -9.8D-03, 1.0D+00, -2.2D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.836689 2 C s 126 12.668150 5 C s
300 10.632101 11 C s 271 -9.867645 10 C s
14 -9.532528 1 C s 155 -8.301709 6 C s
184 7.631455 7 C s 101 -7.215245 4 O s
10 -6.383146 1 C s 43 6.320974 2 C s
Vector 244 Occ=0.000000D+00 E= 1.525049D+00
MO Center= 9.7D-01, 9.9D-01, 2.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.411183 7 C s 213 -9.032641 8 C s
43 -6.414419 2 C s 272 5.907923 10 C px
155 -5.807587 6 C s 304 4.353269 11 C s
14 4.217068 1 C s 128 -4.193635 5 C py
190 4.059797 7 C py 300 -3.821999 11 C s
Vector 245 Occ=0.000000D+00 E= 1.546012D+00
MO Center= 2.2D-01, -3.4D-01, 6.3D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 19.263024 5 C s 271 -11.986964 10 C s
300 9.750592 11 C s 128 -7.435407 5 C py
273 -7.407662 10 C py 272 6.829441 10 C px
362 -6.822151 13 O s 301 -5.504163 11 C px
329 5.514070 12 O s 10 -5.368800 1 C s
Vector 246 Occ=0.000000D+00 E= 1.553914D+00
MO Center= -6.1D-02, -8.6D-02, -1.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 21.364646 5 C s 271 -19.477081 10 C s
242 16.939661 9 C s 213 -11.980165 8 C s
155 -11.704122 6 C s 127 10.922615 5 C px
273 -10.850686 10 C py 184 10.646198 7 C s
10 8.256867 1 C s 300 5.078525 11 C s
Vector 247 Occ=0.000000D+00 E= 1.562094D+00
MO Center= -2.1D-01, 7.4D-01, 3.4D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.972841 5 C s 188 9.630860 7 C s
14 -9.097925 1 C s 271 -8.720484 10 C s
10 -8.167798 1 C s 272 8.107595 10 C px
304 -7.639228 11 C s 39 7.539419 2 C s
43 5.986899 2 C s 184 -5.441733 7 C s
Vector 248 Occ=0.000000D+00 E= 1.565034D+00
MO Center= -1.2D+00, 3.5D-01, 4.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.947975 1 C s 155 10.973499 6 C s
43 -10.048303 2 C s 217 9.759536 8 C s
272 9.604534 10 C px 128 -8.714718 5 C py
160 -6.062230 6 C px 159 -5.455682 6 C s
243 4.528029 9 C px 184 -4.324791 7 C s
Vector 249 Occ=0.000000D+00 E= 1.588542D+00
MO Center= 4.0D-01, -4.0D-01, 1.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 15.793450 8 C s 242 15.509609 9 C s
213 -11.262468 8 C s 273 10.925213 10 C py
159 -10.861680 6 C s 160 -9.793093 6 C px
184 8.655081 7 C s 14 -7.356429 1 C s
128 7.159984 5 C py 127 -6.820993 5 C px
Vector 250 Occ=0.000000D+00 E= 1.607378D+00
MO Center= -9.9D-01, 4.7D-02, 6.1D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 13.843718 10 C px 128 -12.059457 5 C py
126 10.614797 5 C s 39 -8.385059 2 C s
242 -8.420796 9 C s 273 -7.747406 10 C py
14 -7.497089 1 C s 217 -6.835084 8 C s
271 -6.746008 10 C s 243 6.467447 9 C px
Vector 251 Occ=0.000000D+00 E= 1.635323D+00
MO Center= -4.2D-01, -5.3D-01, -1.8D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 18.049632 6 C s 126 -14.758115 5 C s
184 -12.705871 7 C s 242 -12.662053 9 C s
213 10.970071 8 C s 271 8.777857 10 C s
127 -8.179313 5 C px 10 7.676070 1 C s
97 -7.584552 4 O s 273 6.455975 10 C py
Vector 252 Occ=0.000000D+00 E= 1.646962D+00
MO Center= 4.6D-01, -8.3D-01, -1.2D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 6.237800 10 C s 300 -5.682370 11 C s
10 -5.461114 1 C s 101 3.448216 4 O s
329 -3.394605 12 O s 40 -3.325959 2 C px
242 -3.239022 9 C s 14 3.165034 1 C s
213 3.038613 8 C s 302 -2.819147 11 C py
Vector 253 Occ=0.000000D+00 E= 1.658445D+00
MO Center= 6.9D-01, -8.1D-01, -4.8D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 9.952189 10 C px 242 -8.105433 9 C s
271 8.126717 10 C s 128 -8.052356 5 C py
155 7.057070 6 C s 243 7.090517 9 C px
126 -5.857630 5 C s 97 -5.384651 4 O s
157 -5.093771 6 C py 300 -4.910208 11 C s
Vector 254 Occ=0.000000D+00 E= 1.676846D+00
MO Center= 4.9D-01, 4.1D-01, 1.6D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 12.248803 5 C s 271 -10.167058 10 C s
272 6.969958 10 C px 128 -5.030077 5 C py
302 4.972106 11 C py 39 4.058967 2 C s
10 -3.603268 1 C s 101 -3.311561 4 O s
184 3.190181 7 C s 329 2.904681 12 O s
Vector 255 Occ=0.000000D+00 E= 1.694966D+00
MO Center= 7.9D-01, 5.1D-01, 2.7D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
273 7.280846 10 C py 126 -5.598643 5 C s
271 5.470575 10 C s 14 -5.327270 1 C s
43 5.020202 2 C s 127 -4.947386 5 C px
128 4.867300 5 C py 156 4.533333 6 C px
300 3.982156 11 C s 213 3.090536 8 C s
Vector 256 Occ=0.000000D+00 E= 1.714470D+00
MO Center= -8.8D-01, 4.6D-01, -5.7D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.358458 2 C s 101 -6.745590 4 O s
10 -5.066968 1 C s 35 -4.619947 2 C s
304 -4.543433 11 C s 6 4.395534 1 C s
126 4.348731 5 C s 127 -4.200830 5 C px
188 3.966172 7 C s 155 3.758369 6 C s
Vector 257 Occ=0.000000D+00 E= 1.733005D+00
MO Center= -6.6D-01, 1.3D-01, 1.8D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 12.753395 5 C s 271 -8.655264 10 C s
217 7.178059 8 C s 39 6.415894 2 C s
184 6.321424 7 C s 160 -6.265016 6 C px
155 -5.887617 6 C s 188 5.530266 7 C s
242 5.260451 9 C s 450 -4.430758 21 H s
Vector 258 Occ=0.000000D+00 E= 1.771517D+00
MO Center= 6.3D-01, 6.1D-01, 2.0D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.052041 2 C s 127 -5.946559 5 C px
273 4.839088 10 C py 101 -4.790808 4 O s
97 -4.403729 4 O s 14 -3.674271 1 C s
43 3.686714 2 C s 155 3.450566 6 C s
300 3.085533 11 C s 98 -2.827570 4 O px
Vector 259 Occ=0.000000D+00 E= 1.790771D+00
MO Center= -6.5D-01, -1.9D-01, -1.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 4.586269 10 C s 155 3.589932 6 C s
43 -2.491185 2 C s 101 -2.350264 4 O s
128 2.272927 5 C py 213 2.196921 8 C s
127 -2.053712 5 C px 169 -1.957505 6 C dxx
10 1.904999 1 C s 304 -1.733135 11 C s
Vector 260 Occ=0.000000D+00 E= 1.831898D+00
MO Center= -9.7D-01, 6.6D-01, -3.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 5.823469 9 C s 272 -4.930534 10 C px
271 -3.904668 10 C s 128 3.874527 5 C py
126 3.612636 5 C s 243 -2.796054 9 C px
39 -2.396949 2 C s 301 2.348287 11 C px
155 -2.302654 6 C s 14 2.267948 1 C s
Vector 261 Occ=0.000000D+00 E= 1.861414D+00
MO Center= -2.3D-01, -1.0D+00, -1.2D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.562576 5 C s 155 -5.051694 6 C s
128 4.510689 5 C py 217 4.294141 8 C s
157 3.340036 6 C py 39 3.091864 2 C s
159 -3.041086 6 C s 300 2.718622 11 C s
362 -2.708978 13 O s 14 -2.648864 1 C s
Vector 262 Occ=0.000000D+00 E= 1.894569D+00
MO Center= -5.6D-01, -2.9D-01, -2.6D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.486503 4 O s 217 5.184604 8 C s
126 -5.152253 5 C s 271 4.020122 10 C s
450 -3.847407 21 H s 160 -3.797538 6 C px
362 3.503561 13 O s 188 3.464706 7 C s
300 -3.335851 11 C s 43 -3.030811 2 C s
Vector 263 Occ=0.000000D+00 E= 1.926957D+00
MO Center= 1.5D+00, 1.9D-01, 2.4D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 7.199236 10 C px 126 6.696274 5 C s
128 -6.365262 5 C py 271 -5.050300 10 C s
273 -5.011762 10 C py 185 -4.391384 7 C px
156 -4.261264 6 C px 243 3.874462 9 C px
127 3.769800 5 C px 242 -3.565751 9 C s
Vector 264 Occ=0.000000D+00 E= 1.958992D+00
MO Center= 7.1D-01, -3.7D-01, -6.9D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 5.110092 9 C s 215 3.457569 8 C py
273 -3.241970 10 C py 185 -3.070520 7 C px
228 2.926834 8 C dxy 317 -2.415750 11 C dyy
213 -2.372285 8 C s 244 2.348364 9 C py
314 -2.343720 11 C dxx 155 -2.291151 6 C s
Vector 265 Occ=0.000000D+00 E= 1.986077D+00
MO Center= 1.3D+00, -5.6D-01, 1.1D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 8.592215 9 C s 213 -6.157130 8 C s
271 -5.548355 10 C s 257 5.425747 9 C dxy
286 4.089093 10 C dxy 273 -3.646971 10 C py
228 3.327758 8 C dxy 244 3.258679 9 C py
126 3.127778 5 C s 256 2.825339 9 C dxx
Vector 266 Occ=0.000000D+00 E= 2.026615D+00
MO Center= 1.5D+00, 1.3D+00, 4.3D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 13.101538 7 C s 213 -10.382987 8 C s
155 -10.265487 6 C s 242 8.315562 9 C s
199 -5.852296 7 C dxy 127 5.178524 5 C px
214 5.204049 8 C px 170 -4.942262 6 C dxy
272 -4.777757 10 C px 156 -4.722535 6 C px
Vector 267 Occ=0.000000D+00 E= 2.039985D+00
MO Center= 1.8D+00, -1.8D-01, 1.5D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 4.439898 8 C s 286 3.387151 10 C dxy
213 3.006422 8 C s 256 -2.621681 9 C dxx
257 2.494453 9 C dxy 159 -2.364124 6 C s
170 -2.267124 6 C dxy 155 -2.243760 6 C s
97 1.965575 4 O s 160 -1.966705 6 C px
Vector 268 Occ=0.000000D+00 E= 2.048235D+00
MO Center= -1.3D+00, 9.2D-01, -2.5D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.844860 6 C s 128 -5.234545 5 C py
242 -4.550604 9 C s 213 3.889044 8 C s
272 3.776518 10 C px 126 -3.522092 5 C s
157 -3.279037 6 C py 217 -3.152231 8 C s
184 -3.100832 7 C s 304 -3.045649 11 C s
Vector 269 Occ=0.000000D+00 E= 2.079607D+00
MO Center= -1.0D+00, -2.5D-01, -2.4D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 2.199605 10 C s 285 1.751233 10 C dxx
213 1.596214 8 C s 128 1.505744 5 C py
143 -1.511960 5 C dyy 101 1.439104 4 O s
217 -1.406773 8 C s 316 1.394458 11 C dxz
242 -1.337842 9 C s 379 1.324571 14 H s
Vector 270 Occ=0.000000D+00 E= 2.097071D+00
MO Center= 4.4D-01, -5.2D-01, 1.7D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 8.313699 6 C s 213 7.464612 8 C s
184 -7.400073 7 C s 242 -7.079910 9 C s
300 6.297477 11 C s 127 -5.354177 5 C px
288 4.747463 10 C dyy 238 -4.686444 9 C s
285 4.670260 10 C dxx 122 -4.383288 5 C s
Vector 271 Occ=0.000000D+00 E= 2.126502D+00
MO Center= -1.1D+00, 1.5D-01, -3.1D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.058565 8 C s 97 5.059333 4 O s
160 -4.051740 6 C px 101 3.969913 4 O s
159 -3.287739 6 C s 10 -3.250768 1 C s
188 2.699712 7 C s 54 2.672769 2 C dxy
131 2.477194 5 C px 99 2.365124 4 O py
Vector 272 Occ=0.000000D+00 E= 2.173863D+00
MO Center= -2.7D-01, -6.4D-01, 1.6D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 4.517064 5 C py 439 4.260026 20 H s
271 4.089624 10 C s 273 3.913888 10 C py
259 -3.722168 9 C dyy 288 3.740534 10 C dyy
227 3.308389 8 C dxx 126 -3.168625 5 C s
97 3.106876 4 O s 127 -2.923946 5 C px
Vector 273 Occ=0.000000D+00 E= 2.208547D+00
MO Center= 3.3D-01, -1.9D+00, -1.3D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 3.391097 11 C s 273 2.841812 10 C py
131 -2.682318 5 C px 97 2.524633 4 O s
439 2.349717 20 H s 288 2.286048 10 C dyy
127 -2.191063 5 C px 40 -1.947041 2 C px
259 -1.885852 9 C dyy 238 -1.801310 9 C s
Vector 274 Occ=0.000000D+00 E= 2.213386D+00
MO Center= 2.8D-01, 5.4D-01, 3.1D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 6.123812 6 C s 180 -6.057688 7 C s
409 -5.803963 17 H s 201 -5.673427 7 C dyy
97 5.641931 4 O s 169 5.609670 6 C dxx
419 5.398323 18 H s 172 5.161467 6 C dyy
122 -4.289364 5 C s 155 -4.014055 6 C s
Vector 275 Occ=0.000000D+00 E= 2.275806D+00
MO Center= 7.6D-01, 3.1D-01, 3.4D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 9.953790 8 C dxx 429 -8.896075 19 H s
209 7.320677 8 C s 439 6.537783 20 H s
259 -6.060449 9 C dyy 238 -5.416672 9 C s
201 -5.271560 7 C dyy 419 4.761062 18 H s
180 -4.712862 7 C s 213 -4.617854 8 C s
Vector 276 Occ=0.000000D+00 E= 2.296348D+00
MO Center= -1.1D-02, 2.6D-02, 2.1D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
419 -6.945422 18 H s 201 6.688235 7 C dyy
227 -6.522023 8 C dxx 180 5.666117 7 C s
429 5.641243 19 H s 43 5.391440 2 C s
209 -5.028397 8 C s 199 4.623516 7 C dxy
14 -4.449619 1 C s 97 4.303136 4 O s
Vector 277 Occ=0.000000D+00 E= 2.378601D+00
MO Center= 5.4D-01, -2.6D-01, 2.5D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 11.143847 6 C dxy 419 -9.970501 18 H s
184 -9.621033 7 C s 199 9.458766 7 C dxy
409 9.178163 17 H s 227 -8.317789 8 C dxx
429 8.125363 19 H s 201 7.789115 7 C dyy
213 7.260003 8 C s 257 -7.084645 9 C dxy
Vector 278 Occ=0.000000D+00 E= 2.401753D+00
MO Center= -3.4D-01, -1.3D+00, 1.1D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 11.331569 13 O s 449 -6.110356 21 H s
242 4.882560 9 C s 97 -4.781455 4 O s
360 4.721347 13 O py 213 -4.315263 8 C s
439 3.980498 20 H s 257 3.789497 9 C dxy
227 3.765795 8 C dxx 429 -3.742964 19 H s
Vector 279 Occ=0.000000D+00 E= 2.462190D+00
MO Center= -5.2D-01, -3.1D-01, 1.6D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.366414 5 C s 213 -6.848071 8 C s
184 6.769075 7 C s 170 -5.956391 6 C dxy
199 -5.108698 7 C dxy 419 4.951169 18 H s
155 -4.764235 6 C s 257 4.645813 9 C dxy
271 -4.616740 10 C s 429 -4.573172 19 H s
Vector 280 Occ=0.000000D+00 E= 2.479441D+00
MO Center= -1.0D-01, -9.5D-01, 1.2D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 5.944905 9 C dxy 286 5.931737 10 C dxy
358 4.439513 13 O s 242 3.654449 9 C s
439 3.581874 20 H s 14 3.098129 1 C s
126 -3.007649 5 C s 97 2.852694 4 O s
301 2.590815 11 C px 140 -2.560260 5 C dxx
Vector 281 Occ=0.000000D+00 E= 2.508827D+00
MO Center= -1.1D+00, 4.0D-01, -4.7D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.165604 4 O s 155 -8.809845 6 C s
358 7.117179 13 O s 127 6.401030 5 C px
170 -5.369485 6 C dxy 184 5.295506 7 C s
242 5.186136 9 C s 409 -5.141495 17 H s
273 -4.652235 10 C py 14 4.336086 1 C s
Vector 282 Occ=0.000000D+00 E= 2.587481D+00
MO Center= -4.7D-01, 1.6D-01, -6.5D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.885835 3 O s 329 5.691624 12 O s
242 4.700824 9 C s 213 -3.952936 8 C s
217 -3.947822 8 C s 227 3.649145 8 C dxx
184 3.342391 7 C s 238 -3.358275 9 C s
429 -3.241966 19 H s 439 3.214625 20 H s
Vector 283 Occ=0.000000D+00 E= 2.619801D+00
MO Center= -3.0D-02, -8.2D-01, -5.6D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 8.568597 12 O s 68 -7.592090 3 O s
43 -4.961061 2 C s 126 4.052231 5 C s
14 4.010161 1 C s 213 -3.779362 8 C s
302 3.620634 11 C py 227 3.561541 8 C dxx
439 3.492161 20 H s 257 3.344158 9 C dxy
Vector 284 Occ=0.000000D+00 E= 2.635725D+00
MO Center= -1.4D+00, 6.6D-01, -1.8D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.043107 3 O s 155 3.345837 6 C s
358 -3.291693 13 O s 14 3.232608 1 C s
170 2.890257 6 C dxy 272 2.796063 10 C px
141 2.765029 5 C dxy 140 2.659166 5 C dxx
242 -2.515444 9 C s 409 2.456701 17 H s
Vector 285 Occ=0.000000D+00 E= 2.665568D+00
MO Center= 5.7D-01, -1.0D+00, -3.6D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 6.343196 12 O s 126 4.530131 5 C s
314 -3.510814 11 C dxx 140 -3.163651 5 C dxx
217 3.074182 8 C s 296 -3.061169 11 C s
331 2.866067 12 O py 159 -2.506212 6 C s
301 -2.439245 11 C px 272 2.366724 10 C px
Vector 286 Occ=0.000000D+00 E= 2.685930D+00
MO Center= 1.4D+00, -1.8D-01, 1.3D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 -2.573644 12 O s 14 2.436467 1 C s
217 -2.220687 8 C s 314 2.172218 11 C dxx
126 -2.157463 5 C s 286 1.945886 10 C dxy
44 1.793714 2 C px 302 -1.761681 11 C py
272 -1.637890 10 C px 257 1.617706 9 C dxy
Vector 287 Occ=0.000000D+00 E= 2.712878D+00
MO Center= -4.2D-01, -1.2D+00, 5.8D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 4.351179 11 C s 450 4.249053 21 H s
315 -4.130119 11 C dxy 362 -3.787552 13 O s
188 -3.619657 7 C s 449 -2.768526 21 H s
68 2.542263 3 O s 217 -2.093245 8 C s
285 -2.102489 10 C dxx 141 2.055416 5 C dxy
Vector 288 Occ=0.000000D+00 E= 2.778268D+00
MO Center= -2.4D+00, 2.5D-01, 1.2D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 2.814838 8 C s 358 -2.811185 13 O s
379 -2.769502 14 H s 304 -2.582163 11 C s
188 2.483634 7 C s 362 2.471586 13 O s
131 2.382855 5 C px 130 -2.002667 5 C s
389 1.955245 15 H s 273 1.816741 10 C py
Vector 289 Occ=0.000000D+00 E= 2.825687D+00
MO Center= 1.8D+00, 1.0D+00, 3.5D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 1.838029 8 C s 160 -1.190744 6 C px
159 -1.180567 6 C s 39 -1.166246 2 C s
183 -1.156856 7 C pz 179 0.863421 7 C pz
241 0.856997 9 C pz 161 -0.772866 6 C py
189 -0.739140 7 C px 68 0.731919 3 O s
Vector 290 Occ=0.000000D+00 E= 2.836185D+00
MO Center= -8.9D-01, 7.4D-01, -1.6D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 7.015715 8 C s 159 -4.771087 6 C s
14 4.044237 1 C s 160 -3.817384 6 C px
131 3.394527 5 C px 43 -3.168299 2 C s
97 -3.039184 4 O s 399 -2.853479 16 H s
189 -2.802488 7 C px 190 2.529310 7 C py
Vector 291 Occ=0.000000D+00 E= 2.845968D+00
MO Center= 3.7D-01, 7.9D-01, 8.4D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 5.731714 8 C s 159 -3.921243 6 C s
43 -3.436185 2 C s 160 -2.875589 6 C px
189 -2.430929 7 C px 399 -2.304211 16 H s
190 2.159492 7 C py 213 1.941060 8 C s
14 1.929259 1 C s 242 -1.896782 9 C s
Vector 292 Occ=0.000000D+00 E= 2.865698D+00
MO Center= 6.5D-01, -2.3D-01, 2.0D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 4.217002 8 C s 43 -3.485257 2 C s
14 3.060263 1 C s 188 2.751804 7 C s
358 2.739164 13 O s 429 2.629746 19 H s
155 2.616246 6 C s 304 -2.361740 11 C s
271 2.116662 10 C s 450 -2.120646 21 H s
Vector 293 Occ=0.000000D+00 E= 2.873211D+00
MO Center= 1.5D+00, 7.4D-01, 2.7D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 4.233441 7 C s 217 4.015055 8 C s
97 -3.509710 4 O s 271 3.198136 10 C s
304 -2.922923 11 C s 127 -2.795460 5 C px
429 2.774717 19 H s 419 2.603597 18 H s
409 2.362844 17 H s 140 2.274344 5 C dxx
Vector 294 Occ=0.000000D+00 E= 2.903106D+00
MO Center= -3.1D-01, -4.9D-01, 1.1D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.524663 2 C s 450 -2.524048 21 H s
101 -2.411910 4 O s 126 2.155656 5 C s
358 1.913532 13 O s 14 1.632118 1 C s
399 1.627047 16 H s 317 -1.372768 11 C dyy
286 1.280036 10 C dxy 449 1.240509 21 H s
Vector 295 Occ=0.000000D+00 E= 2.916001D+00
MO Center= -9.2D-01, 3.2D-01, -1.8D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
450 2.758115 21 H s 188 -1.968549 7 C s
43 1.662771 2 C s 304 1.639113 11 C s
97 1.568944 4 O s 217 -1.531785 8 C s
103 1.433770 4 O py 271 -1.352160 10 C s
160 1.344373 6 C px 277 1.327126 10 C py
Vector 296 Occ=0.000000D+00 E= 2.932872D+00
MO Center= 1.7D-01, -4.7D-01, -1.5D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 5.130032 8 C s 160 -3.217648 6 C px
188 2.864745 7 C s 155 2.771747 6 C s
101 2.480389 4 O s 159 -2.291138 6 C s
14 2.274624 1 C s 304 -2.175985 11 C s
131 2.161522 5 C px 39 -2.150372 2 C s
Vector 297 Occ=0.000000D+00 E= 2.977472D+00
MO Center= -1.6D+00, 4.9D-01, -1.8D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.338648 1 C s 43 -6.289887 2 C s
97 -3.028086 4 O s 39 2.516817 2 C s
68 -2.458310 3 O s 44 2.401344 2 C px
389 2.221493 15 H s 399 2.172372 16 H s
6 -2.004179 1 C s 188 -1.580136 7 C s
Vector 298 Occ=0.000000D+00 E= 2.991194D+00
MO Center= 1.2D-01, 2.3D-01, 6.7D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.372018 2 C s 14 -5.472908 1 C s
419 -2.495747 18 H s 184 -2.467250 7 C s
131 2.294877 5 C px 68 1.890535 3 O s
213 1.871654 8 C s 429 1.851764 19 H s
188 1.577698 7 C s 130 -1.518958 5 C s
Vector 299 Occ=0.000000D+00 E= 3.002249D+00
MO Center= 1.3D+00, 5.0D-01, 2.7D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 5.234993 10 C s 126 -4.203612 5 C s
273 3.266253 10 C py 127 -3.248110 5 C px
409 2.632679 17 H s 429 -2.625915 19 H s
419 2.503567 18 H s 439 -2.416867 20 H s
156 2.356456 6 C px 43 2.251464 2 C s
Vector 300 Occ=0.000000D+00 E= 3.066293D+00
MO Center= 1.4D+00, 7.0D-01, 2.9D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 3.720768 9 C s 155 3.543942 6 C s
97 2.930268 4 O s 244 2.855223 9 C py
409 2.777454 17 H s 184 -2.415927 7 C s
273 -2.332707 10 C py 157 -2.131544 6 C py
271 -2.081009 10 C s 213 -2.035342 8 C s
Vector 301 Occ=0.000000D+00 E= 3.090290D+00
MO Center= -4.6D-01, 6.1D-01, 3.9D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.482885 5 C s 217 4.431590 8 C s
97 4.349435 4 O s 68 -4.257273 3 O s
155 -4.189187 6 C s 184 3.611254 7 C s
101 -3.242755 4 O s 10 -3.202932 1 C s
188 2.959233 7 C s 160 -2.714763 6 C px
Vector 302 Occ=0.000000D+00 E= 3.093939D+00
MO Center= 1.1D+00, 4.3D-01, 2.9D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 4.700664 9 C s 217 -4.363804 8 C s
155 4.225754 6 C s 439 3.643662 20 H s
213 -3.210457 8 C s 409 2.988899 17 H s
157 -2.869570 6 C py 159 2.821724 6 C s
244 2.767750 9 C py 429 -2.615385 19 H s
Vector 303 Occ=0.000000D+00 E= 3.131520D+00
MO Center= -1.3D+00, 9.7D-01, -2.4D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.127674 3 O s 72 -3.573074 3 O s
10 -2.978232 1 C s 379 2.797470 14 H s
389 2.761057 15 H s 43 2.587058 2 C s
39 1.863680 2 C s 217 1.801545 8 C s
242 1.718157 9 C s 184 1.662051 7 C s
Vector 304 Occ=0.000000D+00 E= 3.138506D+00
MO Center= 2.3D-01, 6.9D-01, 1.1D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.755703 4 O s 39 -2.249128 2 C s
155 -1.899070 6 C s 131 -1.850623 5 C px
43 -1.809760 2 C s 379 1.401417 14 H s
127 1.335920 5 C px 68 1.297467 3 O s
101 1.221329 4 O s 130 1.165984 5 C s
Vector 305 Occ=0.000000D+00 E= 3.157232D+00
MO Center= -2.7D+00, 6.2D-01, -5.9D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
389 2.543068 15 H s 155 1.484346 6 C s
213 1.357881 8 C s 27 -1.085551 1 C dyy
379 -1.075824 14 H s 10 -1.009749 1 C s
39 -0.999263 2 C s 128 -0.950443 5 C py
272 0.864909 10 C px 13 0.848651 1 C pz
Vector 306 Occ=0.000000D+00 E= 3.165455D+00
MO Center= 4.1D-01, 4.0D-01, 2.2D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.570465 5 C s 97 5.870606 4 O s
242 5.322519 9 C s 155 -5.221073 6 C s
213 -4.444990 8 C s 271 -3.752428 10 C s
184 3.564098 7 C s 127 2.646712 5 C px
101 -2.566762 4 O s 157 2.431041 6 C py
Vector 307 Occ=0.000000D+00 E= 3.175907D+00
MO Center= 1.3D+00, 5.5D-01, 2.6D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.133819 5 C s 273 -1.305366 10 C py
127 1.232942 5 C px 155 -1.237959 6 C s
68 -1.195685 3 O s 101 -1.178004 4 O s
131 -1.165807 5 C px 213 -1.128678 8 C s
10 1.119742 1 C s 97 1.115463 4 O s
Vector 308 Occ=0.000000D+00 E= 3.187177D+00
MO Center= -4.3D-01, 7.3D-01, -5.0D-03, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.126960 2 C s 68 3.864190 3 O s
10 3.343371 1 C s 39 2.495647 2 C s
358 2.306751 13 O s 379 -2.119115 14 H s
127 2.098533 5 C px 126 -2.059386 5 C s
14 -1.952217 1 C s 40 1.924465 2 C px
Vector 309 Occ=0.000000D+00 E= 3.219191D+00
MO Center= 5.2D-01, -1.5D+00, -1.5D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 7.558810 12 O s 358 -4.560751 13 O s
272 2.629457 10 C px 97 -2.328754 4 O s
362 2.336761 13 O s 333 -2.272222 12 O s
126 2.154572 5 C s 305 2.159890 11 C px
348 -2.159724 12 O dzz 343 -2.022564 12 O dxx
Vector 310 Occ=0.000000D+00 E= 3.235850D+00
MO Center= -1.9D+00, 6.8D-01, -2.0D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.085151 3 O s 126 -3.110135 5 C s
329 -2.482932 12 O s 217 -2.417912 8 C s
10 -2.069018 1 C s 399 1.926936 16 H s
213 -1.907345 8 C s 159 1.514530 6 C s
40 -1.476221 2 C px 39 -1.450578 2 C s
Vector 311 Occ=0.000000D+00 E= 3.252143D+00
MO Center= 6.4D-02, 4.5D-01, 4.4D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.135632 5 C s 97 5.253661 4 O s
127 4.191732 5 C px 184 3.353275 7 C s
271 -3.238302 10 C s 155 -3.174254 6 C s
101 -2.966460 4 O s 68 2.885655 3 O s
156 -2.453277 6 C px 329 2.459242 12 O s
Vector 312 Occ=0.000000D+00 E= 3.283666D+00
MO Center= 6.8D-01, -6.6D-02, 1.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 3.435915 12 O s 97 2.640942 4 O s
184 -2.535998 7 C s 140 2.439469 5 C dxx
429 2.333558 19 H s 68 -2.207989 3 O s
304 2.201803 11 C s 409 2.055635 17 H s
358 1.965984 13 O s 170 1.859049 6 C dxy
Vector 313 Occ=0.000000D+00 E= 3.286766D+00
MO Center= 4.3D-01, -3.0D-02, 1.1D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 4.618746 8 C s 155 3.685641 6 C s
271 2.860450 10 C s 242 -2.776142 9 C s
97 -2.679890 4 O s 358 2.566559 13 O s
329 2.510753 12 O s 127 -2.454881 5 C px
184 -2.193726 7 C s 362 -1.961752 13 O s
Vector 314 Occ=0.000000D+00 E= 3.298428D+00
MO Center= 6.1D-01, -1.4D-02, 1.5D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.321097 6 C s 126 2.049139 5 C s
358 1.537613 13 O s 14 1.526504 1 C s
419 -1.521129 18 H s 101 -1.455787 4 O s
300 -1.460595 11 C s 242 -1.410349 9 C s
286 -1.406929 10 C dxy 257 -1.349004 9 C dxy
Vector 315 Occ=0.000000D+00 E= 3.316538D+00
MO Center= 1.2D+00, 5.8D-01, 1.6D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.265421 6 C s 184 -3.776943 7 C s
68 -3.204767 3 O s 43 -2.490093 2 C s
300 -2.447666 11 C s 358 2.391705 13 O s
14 2.175295 1 C s 97 -2.166808 4 O s
271 1.911220 10 C s 429 1.852630 19 H s
Vector 316 Occ=0.000000D+00 E= 3.329555D+00
MO Center= 1.0D+00, -5.7D-02, 1.9D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.823907 5 C s 273 -3.163016 10 C py
43 -2.951933 2 C s 128 -2.499058 5 C py
131 -2.482404 5 C px 217 -2.395989 8 C s
300 -2.299506 11 C s 39 -2.239628 2 C s
155 2.016285 6 C s 159 1.833737 6 C s
Vector 317 Occ=0.000000D+00 E= 3.342111D+00
MO Center= 7.7D-01, -2.7D-01, 1.3D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 2.952655 8 C s 213 -2.866936 8 C s
126 2.759421 5 C s 14 -2.189872 1 C s
329 1.901831 12 O s 272 1.809313 10 C px
127 -1.614788 5 C px 419 1.599217 18 H s
188 1.563589 7 C s 362 -1.502141 13 O s
Vector 318 Occ=0.000000D+00 E= 3.349871D+00
MO Center= 1.7D-01, 2.5D-01, 3.6D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.836112 5 C s 273 -3.240321 10 C py
272 3.109456 10 C px 128 -2.252355 5 C py
242 -1.896486 9 C s 127 1.802047 5 C px
188 1.751943 7 C s 184 -1.735645 7 C s
301 -1.681713 11 C px 213 -1.614299 8 C s
Vector 319 Occ=0.000000D+00 E= 3.364192D+00
MO Center= 3.3D-01, 2.9D-01, 9.0D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.504348 9 C s 271 -3.550223 10 C s
243 -2.705801 9 C px 184 2.590623 7 C s
429 -2.533675 19 H s 272 -2.505024 10 C px
217 -2.489635 8 C s 214 2.140909 8 C px
126 -2.125162 5 C s 238 -1.574851 9 C s
Vector 320 Occ=0.000000D+00 E= 3.379002D+00
MO Center= 4.5D-01, -5.6D-01, 5.4D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.059724 5 C s 213 -3.184848 8 C s
272 2.657222 10 C px 157 2.229855 6 C py
409 -1.980779 17 H s 242 -1.798772 9 C s
39 -1.774067 2 C s 329 -1.687365 12 O s
101 1.657640 4 O s 419 1.601751 18 H s
Vector 321 Occ=0.000000D+00 E= 3.407914D+00
MO Center= 1.2D+00, 3.0D-01, 2.1D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.954746 6 C s 242 -6.119007 9 C s
271 -5.637024 10 C s 128 -4.237689 5 C py
272 3.703556 10 C px 213 3.313464 8 C s
157 -2.963394 6 C py 358 -2.270180 13 O s
419 -2.086874 18 H s 151 -1.986102 6 C s
Vector 322 Occ=0.000000D+00 E= 3.409038D+00
MO Center= 5.4D-01, 6.7D-01, 2.0D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -4.060495 6 C s 126 3.812974 5 C s
304 3.425795 11 C s 184 2.836911 7 C s
127 2.822266 5 C px 271 -2.742635 10 C s
190 2.353614 7 C py 188 -1.996456 7 C s
273 -1.968168 10 C py 159 -1.856196 6 C s
Vector 323 Occ=0.000000D+00 E= 3.430524D+00
MO Center= 7.0D-01, 2.9D-01, 1.5D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 4.653667 13 O s 329 -3.782374 12 O s
155 2.863685 6 C s 244 2.874348 9 C py
131 -2.306519 5 C px 218 2.165710 8 C px
214 2.152846 8 C px 242 2.024471 9 C s
301 2.030101 11 C px 243 -1.992628 9 C px
Vector 324 Occ=0.000000D+00 E= 3.439033D+00
MO Center= 8.9D-01, 6.5D-01, 2.4D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 5.355256 10 C s 273 2.925062 10 C py
127 -2.177484 5 C px 128 1.930949 5 C py
126 -1.796650 5 C s 217 1.722083 8 C s
419 1.685383 18 H s 101 -1.640691 4 O s
161 -1.609582 6 C py 440 -1.576427 20 H s
Vector 325 Occ=0.000000D+00 E= 3.452787D+00
MO Center= 2.8D-01, -7.1D-02, 1.0D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.632746 7 C s 213 -6.113091 8 C s
126 5.827092 5 C s 300 4.535735 11 C s
159 -3.842515 6 C s 217 3.753472 8 C s
409 -3.540086 17 H s 358 3.338025 13 O s
140 -2.734683 5 C dxx 271 -2.389000 10 C s
Vector 326 Occ=0.000000D+00 E= 3.468885D+00
MO Center= 6.8D-01, -3.8D-01, 8.0D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 2.951873 9 C s 213 -2.650272 8 C s
126 -2.575816 5 C s 10 -2.180170 1 C s
127 -2.164385 5 C px 273 2.052565 10 C py
272 -1.970352 10 C px 217 1.913221 8 C s
358 1.871928 13 O s 68 1.832451 3 O s
Vector 327 Occ=0.000000D+00 E= 3.471276D+00
MO Center= 9.9D-01, 5.1D-01, 1.7D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.007823 7 C s 156 -2.295470 6 C px
409 -2.281755 17 H s 10 2.111295 1 C s
155 -1.856763 6 C s 218 -1.814927 8 C px
68 1.755289 3 O s 160 -1.668266 6 C px
271 -1.631316 10 C s 186 -1.601016 7 C py
Vector 328 Occ=0.000000D+00 E= 3.487170D+00
MO Center= -2.3D+00, 8.5D-01, -8.9D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.116294 1 C s 126 -5.089724 5 C s
39 -3.772265 2 C s 11 3.653148 1 C px
68 3.054508 3 O s 40 2.937063 2 C px
271 2.605807 10 C s 156 2.356233 6 C px
7 1.860268 1 C px 55 1.817740 2 C dxz
Vector 329 Occ=0.000000D+00 E= 3.505610D+00
MO Center= 4.3D-01, 5.7D-01, 2.0D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.422647 5 C s 155 -3.973820 6 C s
242 -3.882285 9 C s 39 3.392247 2 C s
213 3.317811 8 C s 10 -2.443560 1 C s
14 -2.320748 1 C s 227 -1.844736 8 C dxx
315 -1.827334 11 C dxy 271 1.802909 10 C s
Vector 330 Occ=0.000000D+00 E= 3.506475D+00
MO Center= 1.4D-01, 6.7D-01, 7.9D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.069552 3 O s 126 -3.025050 5 C s
242 2.737736 9 C s 213 -2.542245 8 C s
10 -2.434913 1 C s 419 2.199370 18 H s
272 -1.824301 10 C px 42 1.677239 2 C pz
128 1.624009 5 C py 199 -1.566168 7 C dxy
Vector 331 Occ=0.000000D+00 E= 3.537862D+00
MO Center= -6.5D-01, 4.3D-01, -2.0D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
273 3.298157 10 C py 358 2.813170 13 O s
217 -2.378867 8 C s 127 -2.364193 5 C px
155 -2.094951 6 C s 131 -1.954628 5 C px
300 1.894347 11 C s 160 1.825500 6 C px
159 1.779944 6 C s 213 1.617346 8 C s
Vector 332 Occ=0.000000D+00 E= 3.549223D+00
MO Center= 3.0D-01, 7.7D-02, 1.2D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.768780 7 C s 242 7.965490 9 C s
155 -7.303537 6 C s 213 -6.624707 8 C s
271 -4.894754 10 C s 304 4.813641 11 C s
300 4.333016 11 C s 272 -4.062119 10 C px
214 3.258194 8 C px 188 -3.190938 7 C s
Vector 333 Occ=0.000000D+00 E= 3.565236D+00
MO Center= -5.1D-01, 6.1D-01, 8.1D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 -4.576951 11 C s 272 -4.294248 10 C px
127 4.197354 5 C px 126 -3.649466 5 C s
217 -3.346813 8 C s 101 2.940837 4 O s
97 2.834594 4 O s 273 -2.457978 10 C py
128 2.412230 5 C py 159 2.035729 6 C s
Vector 334 Occ=0.000000D+00 E= 3.568521D+00
MO Center= 1.0D+00, 5.0D-01, 2.4D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -3.331498 7 C s 97 3.059512 4 O s
273 -2.902288 10 C py 14 2.702090 1 C s
300 -2.554061 11 C s 358 -2.354607 13 O s
127 2.275367 5 C px 170 -2.020198 6 C dxy
186 1.774336 7 C py 199 -1.741245 7 C dxy
Vector 335 Occ=0.000000D+00 E= 3.586881D+00
MO Center= -1.4D-01, 5.2D-01, 8.1D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.342565 4 O s 213 2.063154 8 C s
217 2.029630 8 C s 184 -1.653501 7 C s
379 -1.554800 14 H s 68 -1.514855 3 O s
39 -1.495148 2 C s 159 -1.395872 6 C s
131 1.344959 5 C px 42 -1.335894 2 C pz
Vector 336 Occ=0.000000D+00 E= 3.593775D+00
MO Center= 7.6D-01, 6.6D-01, 1.6D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.125858 3 O s 97 -2.994258 4 O s
155 2.672000 6 C s 184 -2.130811 7 C s
101 -1.823216 4 O s 42 1.790099 2 C pz
242 -1.755724 9 C s 273 -1.700845 10 C py
300 -1.691932 11 C s 41 -1.617695 2 C py
Vector 337 Occ=0.000000D+00 E= 3.600243D+00
MO Center= -9.7D-01, 4.4D-01, 5.8D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 2.427458 8 C s 379 2.088449 14 H s
14 1.896240 1 C s 9 -1.766293 1 C pz
43 -1.761486 2 C s 184 -1.606140 7 C s
126 -1.575113 5 C s 389 -1.384772 15 H s
271 -1.370860 10 C s 244 -1.351584 9 C py
Vector 338 Occ=0.000000D+00 E= 3.612774D+00
MO Center= -6.9D-01, 4.6D-01, 6.4D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 4.336574 11 C s 271 -3.570501 10 C s
273 2.709128 10 C py 126 -2.057476 5 C s
128 -1.619571 5 C py 389 1.600303 15 H s
302 1.557728 11 C py 170 1.545979 6 C dxy
450 1.535657 21 H s 39 1.523528 2 C s
Vector 339 Occ=0.000000D+00 E= 3.621239D+00
MO Center= -5.2D-01, 7.5D-02, 4.2D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.058234 5 C s 300 -4.246366 11 C s
273 -3.582869 10 C py 43 -2.187920 2 C s
379 -2.163035 14 H s 184 2.129721 7 C s
409 -2.099617 17 H s 14 1.951069 1 C s
301 -1.791677 11 C px 329 1.772405 12 O s
Vector 340 Occ=0.000000D+00 E= 3.636722D+00
MO Center= -1.7D+00, 5.1D-01, -2.7D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.477750 4 O s 126 -4.437029 5 C s
272 -3.029378 10 C px 399 3.037992 16 H s
213 2.573765 8 C s 184 -2.110730 7 C s
358 1.999388 13 O s 217 -1.889159 8 C s
8 -1.833063 1 C py 12 -1.814743 1 C py
Vector 341 Occ=0.000000D+00 E= 3.640398D+00
MO Center= 5.6D-01, 1.9D-01, 1.1D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 5.564850 9 C s 155 -4.881565 6 C s
300 -4.232987 11 C s 126 3.662905 5 C s
272 -3.551341 10 C px 273 -3.414022 10 C py
358 2.793073 13 O s 243 -2.333514 9 C px
128 2.249397 5 C py 184 2.242984 7 C s
Vector 342 Occ=0.000000D+00 E= 3.653189D+00
MO Center= 4.7D-01, 4.1D-01, 1.2D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.727847 5 C s 97 3.624377 4 O s
358 -2.716491 13 O s 155 -2.524050 6 C s
409 -2.514273 17 H s 151 2.388018 6 C s
14 -2.274059 1 C s 329 2.263465 12 O s
68 -2.158213 3 O s 419 2.060195 18 H s
Vector 343 Occ=0.000000D+00 E= 3.668090D+00
MO Center= -2.4D-01, 4.3D-01, 1.4D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 5.031872 8 C s 160 -3.468662 6 C px
213 3.249180 8 C s 184 -3.157504 7 C s
159 -2.969261 6 C s 126 2.949855 5 C s
170 -2.958124 6 C dxy 188 2.832787 7 C s
272 -2.360378 10 C px 140 -2.329635 5 C dxx
Vector 344 Occ=0.000000D+00 E= 3.697532D+00
MO Center= 7.7D-01, 2.4D-01, 1.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 3.925515 10 C s 68 -2.636999 3 O s
155 -2.559877 6 C s 128 2.335039 5 C py
304 -1.886654 11 C s 217 -1.818436 8 C s
159 1.735904 6 C s 184 1.704435 7 C s
244 1.545824 9 C py 302 -1.537471 11 C py
Vector 345 Occ=0.000000D+00 E= 3.725534D+00
MO Center= 7.1D-01, -2.0D-01, 1.4D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -7.504753 7 C s 155 7.030979 6 C s
213 6.381230 8 C s 242 -5.442523 9 C s
126 -4.523664 5 C s 273 4.412358 10 C py
271 4.141525 10 C s 127 -3.843347 5 C px
217 3.460864 8 C s 244 -3.132749 9 C py
Vector 346 Occ=0.000000D+00 E= 3.730115D+00
MO Center= 6.7D-01, 5.4D-01, 2.3D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.160917 5 C s 242 9.865484 9 C s
184 9.623481 7 C s 213 -9.663974 8 C s
271 -8.590362 10 C s 155 -8.275420 6 C s
273 -6.378174 10 C py 127 4.606582 5 C px
186 -4.313636 7 C py 300 -4.196666 11 C s
Vector 347 Occ=0.000000D+00 E= 3.767723D+00
MO Center= 7.1D-01, 5.4D-02, 1.6D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.676393 9 C s 271 -5.877080 10 C s
213 -3.673692 8 C s 272 -3.166631 10 C px
39 3.150112 2 C s 329 -2.776147 12 O s
300 2.565442 11 C s 199 2.533789 7 C dxy
358 2.338075 13 O s 97 -2.277121 4 O s
Vector 348 Occ=0.000000D+00 E= 3.781096D+00
MO Center= -2.6D-01, 6.6D-01, 9.2D-03, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.245062 2 C s 188 3.588172 7 C s
155 -2.951330 6 C s 217 2.640147 8 C s
160 -2.435773 6 C px 126 2.395556 5 C s
43 2.308795 2 C s 157 2.243827 6 C py
14 -2.214301 1 C s 127 2.014274 5 C px
Vector 349 Occ=0.000000D+00 E= 3.806466D+00
MO Center= 9.3D-01, 3.8D-01, 2.5D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
429 3.213439 19 H s 227 -3.119681 8 C dxx
242 3.130540 9 C s 217 3.093364 8 C s
97 2.984735 4 O s 213 -2.857091 8 C s
439 -2.785064 20 H s 300 -2.580824 11 C s
170 2.399867 6 C dxy 419 -2.410405 18 H s
Vector 350 Occ=0.000000D+00 E= 3.810701D+00
MO Center= -8.7D-01, 4.3D-01, 4.0D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.420937 6 C s 126 -4.705627 5 C s
213 4.655655 8 C s 184 -3.427535 7 C s
242 -3.418697 9 C s 97 3.296956 4 O s
199 -2.762411 7 C dxy 286 2.687505 10 C dxy
14 -2.540092 1 C s 39 2.521864 2 C s
Vector 351 Occ=0.000000D+00 E= 3.825134D+00
MO Center= -1.3D+00, -1.9D-02, -4.7D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.812866 4 O s 329 -2.819508 12 O s
271 -2.457610 10 C s 272 -2.341110 10 C px
302 -2.268179 11 C py 304 2.243874 11 C s
217 -2.180089 8 C s 300 2.055757 11 C s
273 -2.012162 10 C py 14 -1.876563 1 C s
Vector 352 Occ=0.000000D+00 E= 3.830433D+00
MO Center= 6.2D-01, 6.0D-01, 2.3D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 5.508975 5 C px 273 -4.645556 10 C py
300 -3.994781 11 C s 271 -3.739296 10 C s
213 -3.691632 8 C s 101 3.605596 4 O s
217 3.512463 8 C s 242 2.873192 9 C s
184 2.709031 7 C s 159 -2.527081 6 C s
Vector 353 Occ=0.000000D+00 E= 3.845529D+00
MO Center= -2.0D-01, 4.3D-01, 5.4D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 12.855688 9 C s 271 -12.586904 10 C s
184 12.431683 7 C s 213 -12.290849 8 C s
155 -11.282898 6 C s 126 8.917957 5 C s
214 5.775173 8 C px 127 5.460277 5 C px
244 5.252244 9 C py 273 -5.052415 10 C py
Vector 354 Occ=0.000000D+00 E= 3.858472D+00
MO Center= 6.8D-01, 2.4D-01, 1.9D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
429 4.897238 19 H s 227 -4.511762 8 C dxx
199 4.435306 7 C dxy 122 -4.140793 5 C s
257 -4.006346 9 C dxy 143 -3.845500 5 C dyy
419 -3.536399 18 H s 286 -3.216191 10 C dxy
39 3.007946 2 C s 126 3.015244 5 C s
Vector 355 Occ=0.000000D+00 E= 3.911989D+00
MO Center= -2.1D+00, 7.1D-01, -1.8D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.803250 5 C s 271 -6.338684 10 C s
97 -4.270083 4 O s 184 3.534672 7 C s
213 -3.466452 8 C s 155 -3.359173 6 C s
272 3.305969 10 C px 128 -2.281718 5 C py
358 -2.191641 13 O s 273 -2.171658 10 C py
Vector 356 Occ=0.000000D+00 E= 3.940355D+00
MO Center= 5.6D-01, 1.1D-01, 1.7D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -16.454584 10 C s 126 15.933191 5 C s
155 -10.666982 6 C s 184 9.569325 7 C s
213 -9.405212 8 C s 242 8.529443 9 C s
273 -6.949184 10 C py 127 6.459615 5 C px
257 -5.477779 9 C dxy 199 4.912313 7 C dxy
Vector 357 Occ=0.000000D+00 E= 3.954547D+00
MO Center= -6.6D-01, -6.3D-01, 3.1D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.502710 5 C s 155 -3.978388 6 C s
217 2.946123 8 C s 43 -2.512545 2 C s
68 2.172036 3 O s 184 2.153987 7 C s
122 -2.125279 5 C s 257 -2.081362 9 C dxy
450 -2.012160 21 H s 429 1.730076 19 H s
Vector 358 Occ=0.000000D+00 E= 3.968542D+00
MO Center= 2.4D+00, 1.1D+00, 3.4D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 3.907533 10 C s 126 -2.728696 5 C s
242 -2.101729 9 C s 155 1.913679 6 C s
213 1.785178 8 C s 184 -1.616079 7 C s
127 -1.202737 5 C px 257 1.127976 9 C dxy
170 -1.118346 6 C dxy 199 -1.117511 7 C dxy
Vector 359 Occ=0.000000D+00 E= 3.979980D+00
MO Center= -2.4D+00, 3.2D-01, 1.1D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.396158 5 C s 271 -3.487641 10 C s
97 -2.246592 4 O s 242 2.139633 9 C s
14 1.673076 1 C s 243 -1.580009 9 C px
213 -1.537085 8 C s 184 1.511518 7 C s
155 -1.492804 6 C s 101 -1.436856 4 O s
Vector 360 Occ=0.000000D+00 E= 4.003782D+00
MO Center= 2.1D+00, 1.0D+00, 3.5D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 1.466421 9 C s 271 -1.195757 10 C s
126 1.092241 5 C s 315 1.005008 11 C dxy
272 -0.886691 10 C px 155 -0.828487 6 C s
184 0.793054 7 C s 285 0.791673 10 C dxx
170 0.767224 6 C dxy 362 0.724953 13 O s
Vector 361 Occ=0.000000D+00 E= 4.009418D+00
MO Center= 3.8D-02, -1.3D+00, -4.8D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.362784 9 C s 272 -4.384631 10 C px
213 -3.262011 8 C s 155 -3.241855 6 C s
184 3.003956 7 C s 271 -2.724121 10 C s
301 2.572471 11 C px 243 -2.355533 9 C px
329 -2.317301 12 O s 128 2.269757 5 C py
Vector 362 Occ=0.000000D+00 E= 4.018220D+00
MO Center= 7.2D-01, 9.4D-01, 3.3D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 1.233770 9 C s 272 -1.160168 10 C px
43 1.077253 2 C s 273 1.028330 10 C py
243 -0.968634 9 C px 128 0.923166 5 C py
450 0.895411 21 H s 271 -0.881098 10 C s
141 0.861955 5 C dxy 126 -0.842001 5 C s
Vector 363 Occ=0.000000D+00 E= 4.029800D+00
MO Center= -1.4D+00, 6.9D-01, -6.7D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.760342 5 C s 271 -3.476945 10 C s
14 -2.946498 1 C s 273 -2.180936 10 C py
184 2.037310 7 C s 155 -1.831902 6 C s
128 -1.793146 5 C py 213 -1.686840 8 C s
242 1.683684 9 C s 11 1.661460 1 C px
Vector 364 Occ=0.000000D+00 E= 4.043937D+00
MO Center= 1.7D+00, 8.6D-01, 2.8D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.325409 1 C s 43 -1.713158 2 C s
217 1.318437 8 C s 242 -1.211540 9 C s
131 1.082936 5 C px 160 -1.023396 6 C px
170 1.009063 6 C dxy 184 -0.991140 7 C s
213 0.950571 8 C s 409 0.897856 17 H s
Vector 365 Occ=0.000000D+00 E= 4.052317D+00
MO Center= 4.7D-01, 2.4D-01, 1.7D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
273 -4.434627 10 C py 300 -4.402019 11 C s
126 4.164234 5 C s 14 3.429639 1 C s
128 -3.321132 5 C py 43 -3.189494 2 C s
141 -3.205433 5 C dxy 170 3.200377 6 C dxy
127 2.619158 5 C px 285 2.611054 10 C dxx
Vector 366 Occ=0.000000D+00 E= 4.097304D+00
MO Center= 9.3D-01, 1.3D-01, 1.5D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 9.513409 10 C s 242 -7.277220 9 C s
126 -7.095905 5 C s 213 6.627647 8 C s
227 -5.567287 8 C dxx 429 5.369080 19 H s
257 -3.585100 9 C dxy 439 -3.407247 20 H s
209 -3.353256 8 C s 259 2.940815 9 C dyy
Vector 367 Occ=0.000000D+00 E= 4.119067D+00
MO Center= -1.2D+00, 9.5D-01, 2.3D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.569374 7 C s 271 -4.178802 10 C s
14 3.992121 1 C s 419 3.881547 18 H s
97 -3.383727 4 O s 43 -3.112118 2 C s
213 -3.087757 8 C s 201 -3.040415 7 C dyy
199 -2.976534 7 C dxy 180 -2.947784 7 C s
Vector 368 Occ=0.000000D+00 E= 4.125189D+00
MO Center= -2.7D+00, 6.8D-01, -1.7D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.370833 5 C s 419 -2.240666 18 H s
199 2.210422 7 C dxy 273 -2.197122 10 C py
97 2.036859 4 O s 272 2.013401 10 C px
450 -2.006156 21 H s 128 -1.995752 5 C py
127 1.635923 5 C px 201 1.605209 7 C dyy
Vector 369 Occ=0.000000D+00 E= 4.138732D+00
MO Center= -1.4D+00, 7.8D-01, -1.2D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -9.301351 10 C s 126 8.753026 5 C s
184 7.342611 7 C s 155 -6.377295 6 C s
213 -6.291872 8 C s 242 5.017793 9 C s
419 2.956145 18 H s 188 2.926243 7 C s
201 -2.798337 7 C dyy 127 2.624514 5 C px
Vector 370 Occ=0.000000D+00 E= 4.149276D+00
MO Center= 1.3D+00, 3.9D-01, 2.3D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.904488 7 C s 126 4.935028 5 C s
213 -4.611813 8 C s 257 -3.982965 9 C dxy
439 -3.624648 20 H s 180 -3.239541 7 C s
419 3.193666 18 H s 271 -3.166069 10 C s
141 3.149220 5 C dxy 286 -2.964269 10 C dxy
Vector 371 Occ=0.000000D+00 E= 4.155786D+00
MO Center= -2.3D+00, 4.7D-01, 1.8D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.099291 4 O s 242 -3.823150 9 C s
184 -3.200506 7 C s 155 2.808457 6 C s
271 2.634819 10 C s 419 -2.479024 18 H s
199 2.439744 7 C dxy 170 2.317889 6 C dxy
201 2.047234 7 C dyy 213 2.039843 8 C s
Vector 372 Occ=0.000000D+00 E= 4.173383D+00
MO Center= 1.7D+00, 8.2D-01, 3.3D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 5.093362 9 C s 409 5.010519 17 H s
155 4.826876 6 C s 213 -4.590232 8 C s
439 4.264475 20 H s 259 -3.295928 9 C dyy
170 3.208346 6 C dxy 127 -3.183941 5 C px
209 3.038156 8 C s 172 -2.932110 6 C dyy
Vector 373 Occ=0.000000D+00 E= 4.197582D+00
MO Center= 6.1D-01, 2.7D-01, 2.8D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 9.244854 6 C s 184 -8.032672 7 C s
213 7.231794 8 C s 242 -4.649246 9 C s
300 3.951943 11 C s 288 3.380376 10 C dyy
286 3.215349 10 C dxy 214 -3.028500 8 C px
128 -2.931665 5 C py 126 -2.862222 5 C s
Vector 374 Occ=0.000000D+00 E= 4.232070D+00
MO Center= 9.1D-01, 6.8D-01, 3.3D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 10.199670 6 C s 242 -9.481486 9 C s
184 -8.943076 7 C s 213 8.522972 8 C s
126 -6.654841 5 C s 151 -4.790113 6 C s
271 4.778779 10 C s 238 4.414044 9 C s
180 4.186001 7 C s 169 -3.725511 6 C dxx
Vector 375 Occ=0.000000D+00 E= 4.262513D+00
MO Center= 2.5D-01, -1.3D-01, 2.2D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 4.281335 8 C s 184 -3.722748 7 C s
217 -3.679293 8 C s 170 -3.445607 6 C dxy
199 -3.156872 7 C dxy 68 -3.124019 3 O s
159 2.811748 6 C s 271 -2.725321 10 C s
450 2.310408 21 H s 230 -2.093064 8 C dyy
Vector 376 Occ=0.000000D+00 E= 4.270475D+00
MO Center= 1.6D+00, 9.3D-01, 3.4D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.220101 5 C s 213 -3.180533 8 C s
244 3.014955 9 C py 257 -2.447314 9 C dxy
184 -2.351620 7 C s 215 2.147189 8 C py
273 -2.137808 10 C py 156 2.106377 6 C px
155 -2.059441 6 C s 243 1.923726 9 C px
Vector 377 Occ=0.000000D+00 E= 4.277022D+00
MO Center= -1.9D+00, -9.5D-03, 2.4D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 3.132104 10 C s 242 -2.424152 9 C s
39 1.974874 2 C s 409 1.908358 17 H s
10 -1.804228 1 C s 302 1.730545 11 C py
272 1.676520 10 C px 43 1.649450 2 C s
329 1.652844 12 O s 273 1.580303 10 C py
Vector 378 Occ=0.000000D+00 E= 4.300484D+00
MO Center= 1.1D+00, 2.3D-01, 2.7D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 4.106872 10 C s 156 3.772408 6 C px
126 -3.314397 5 C s 185 3.292614 7 C px
155 3.202890 6 C s 184 -2.791621 7 C s
122 2.682744 5 C s 329 -2.622543 12 O s
217 2.586859 8 C s 128 2.520247 5 C py
Vector 379 Occ=0.000000D+00 E= 4.339515D+00
MO Center= 1.6D+00, 6.9D-01, 3.1D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 4.995659 8 C py 126 4.353018 5 C s
185 -4.190393 7 C px 243 3.954362 9 C px
300 -3.942607 11 C s 140 3.866137 5 C dxx
159 3.717277 6 C s 156 -3.583172 6 C px
288 -3.564312 10 C dyy 304 -3.577460 11 C s
Vector 380 Occ=0.000000D+00 E= 4.405656D+00
MO Center= 1.1D+00, 4.0D-01, 3.5D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 6.429418 5 C py 156 5.498403 6 C px
215 -5.368549 8 C py 185 5.283196 7 C px
272 -4.843308 10 C px 213 4.619312 8 C s
244 -4.211866 9 C py 243 -4.015044 9 C px
242 -3.948357 9 C s 273 3.929056 10 C py
Vector 381 Occ=0.000000D+00 E= 4.414664D+00
MO Center= -6.9D-01, -8.8D-01, 3.7D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 3.700581 10 C px 243 2.412053 9 C px
128 -2.277472 5 C py 185 -2.274304 7 C px
215 2.068381 8 C py 315 -1.982194 11 C dxy
288 1.917297 10 C dyy 156 -1.905869 6 C px
180 -1.914738 7 C s 419 1.858959 18 H s
Vector 382 Occ=0.000000D+00 E= 4.444031D+00
MO Center= 1.4D+00, 4.1D-01, 3.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.332451 5 C s 217 -6.020229 8 C s
429 -5.960067 19 H s 128 -5.853236 5 C py
272 5.534377 10 C px 227 5.402645 8 C dxx
439 4.559745 20 H s 159 4.334104 6 C s
257 3.838484 9 C dxy 155 -3.346958 6 C s
Vector 383 Occ=0.000000D+00 E= 4.579680D+00
MO Center= 1.2D+00, -2.9D-01, 1.6D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
439 4.935729 20 H s 170 4.769491 6 C dxy
199 3.916185 7 C dxy 300 3.531398 11 C s
184 3.230921 7 C s 259 -2.959624 9 C dyy
419 -2.953519 18 H s 409 2.615504 17 H s
217 -2.564844 8 C s 242 -2.321798 9 C s
Vector 384 Occ=0.000000D+00 E= 4.628099D+00
MO Center= 1.4D+00, 5.0D-01, 3.1D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.773123 5 C s 271 -10.130891 10 C s
242 8.472797 9 C s 213 -7.610688 8 C s
143 -7.521688 5 C dyy 286 -7.177172 10 C dxy
155 -7.005755 6 C s 151 6.629698 6 C s
209 6.339788 8 C s 122 -6.128321 5 C s
Vector 385 Occ=0.000000D+00 E= 4.690092D+00
MO Center= -3.0D+00, 7.6D-01, -1.8D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.586988 1 C s 43 -4.731501 2 C s
39 2.074633 2 C s 6 1.889517 1 C s
44 1.731429 2 C px 36 1.627305 2 C px
10 -1.613765 1 C s 7 1.549180 1 C px
24 1.474465 1 C dxx 53 -1.456933 2 C dxx
Vector 386 Occ=0.000000D+00 E= 4.730087D+00
MO Center= 2.3D+00, 8.1D-01, 3.1D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -4.459889 10 C s 184 4.312844 7 C s
242 3.902181 9 C s 155 -2.868956 6 C s
286 -2.855159 10 C dxy 217 2.617616 8 C s
131 2.509240 5 C px 429 -2.417346 19 H s
126 2.334320 5 C s 300 -2.094315 11 C s
Vector 387 Occ=0.000000D+00 E= 4.789731D+00
MO Center= 1.2D+00, 7.2D-01, 3.6D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.363517 6 C s 242 -3.466969 9 C s
170 -3.202944 6 C dxy 409 -3.129447 17 H s
257 2.507609 9 C dxy 272 2.050387 10 C px
126 1.982215 5 C s 127 -1.942426 5 C px
439 1.909056 20 H s 160 -1.780558 6 C px
Vector 388 Occ=0.000000D+00 E= 4.998695D+00
MO Center= 1.4D+00, 1.6D-01, 2.4D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.231531 5 C s 101 -1.929833 4 O s
271 1.918124 10 C s 14 -1.905763 1 C s
122 -1.737022 5 C s 304 1.722230 11 C s
300 1.689517 11 C s 429 1.667794 19 H s
239 -1.656058 9 C px 277 1.635563 10 C py
Vector 389 Occ=0.000000D+00 E= 5.047005D+00
MO Center= -3.2D+00, 4.9D-01, -1.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 1.204779 5 C py 272 -0.998193 10 C px
8 -0.974037 1 C py 271 0.963821 10 C s
393 -0.859527 15 H py 9 -0.846643 1 C pz
389 -0.833812 15 H s 155 -0.820041 6 C s
384 -0.751297 14 H pz 390 0.684258 15 H s
Vector 390 Occ=0.000000D+00 E= 5.082264D+00
MO Center= -8.9D-01, -2.1D+00, 1.3D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
357 1.421748 13 O pz 353 -1.141191 13 O pz
217 1.098651 8 C s 361 -1.050549 13 O pz
126 -0.892219 5 C s 188 0.791310 7 C s
304 -0.756088 11 C s 273 0.715069 10 C py
248 -0.660699 9 C py 365 0.640977 13 O pz
Vector 391 Occ=0.000000D+00 E= 5.109752D+00
MO Center= 1.4D-02, 4.5D-01, 1.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.541486 2 C s 14 -1.314357 1 C s
286 -1.314065 10 C dxy 126 1.177552 5 C s
124 1.114154 5 C py 182 1.104419 7 C py
180 -1.014536 7 C s 184 0.989512 7 C s
228 -0.988185 8 C dxy 201 -0.973156 7 C dyy
Vector 392 Occ=0.000000D+00 E= 5.119482D+00
MO Center= -1.6D+00, 1.0D+00, -3.3D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.214533 1 C s 43 -2.077430 2 C s
126 -1.385085 5 C s 44 1.218171 2 C px
39 1.098185 2 C s 188 -1.037996 7 C s
131 -1.010145 5 C px 124 0.953134 5 C py
8 -0.908506 1 C py 160 0.865414 6 C px
Vector 393 Occ=0.000000D+00 E= 5.123971D+00
MO Center= 4.5D-01, -1.5D+00, -3.5D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.951459 5 C s 217 1.663095 8 C s
188 1.637061 7 C s 304 -1.538325 11 C s
160 -1.486053 6 C px 131 1.392456 5 C px
248 -1.366713 9 C py 328 -1.169191 12 O pz
132 -0.981823 5 C py 276 -0.977635 10 C px
Vector 394 Occ=0.000000D+00 E= 5.133121D+00
MO Center= 1.8D+00, 2.1D-01, 1.9D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 1.741069 6 C px 300 1.635756 11 C s
151 -1.481779 6 C s 248 1.446705 9 C py
155 1.406336 6 C s 180 1.357119 7 C s
217 -1.361479 8 C s 188 -1.347059 7 C s
169 -1.282018 6 C dxx 170 1.275582 6 C dxy
Vector 395 Occ=0.000000D+00 E= 5.145719D+00
MO Center= -1.2D+00, 1.2D+00, -6.6D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.005570 4 O s 156 -0.966662 6 C px
127 0.953364 5 C px 66 0.923261 3 O py
67 0.889641 3 O pz 101 0.836271 4 O s
209 -0.836833 8 C s 184 0.829380 7 C s
141 -0.783321 5 C dxy 39 -0.773733 2 C s
Vector 396 Occ=0.000000D+00 E= 5.243697D+00
MO Center= 1.5D+00, 8.2D-01, 3.6D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 4.949659 8 C dxx 201 -4.167837 7 C dyy
257 3.821792 9 C dxy 429 -3.766799 19 H s
419 3.700986 18 H s 273 3.239199 10 C py
170 -2.955412 6 C dxy 180 -2.915327 7 C s
209 2.902011 8 C s 199 -2.811806 7 C dxy
Vector 397 Occ=0.000000D+00 E= 5.258593D+00
MO Center= 4.2D-01, 5.8D-01, 3.5D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 4.177729 5 C py 272 -3.939990 10 C px
155 -3.250866 6 C s 199 3.124778 7 C dxy
227 -2.678228 8 C dxx 101 2.537764 4 O s
188 2.512339 7 C s 304 -2.366581 11 C s
170 2.329273 6 C dxy 429 2.253331 19 H s
Vector 398 Occ=0.000000D+00 E= 5.344039D+00
MO Center= -3.3D-01, 7.0D-01, -4.2D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.271060 1 C s 217 3.027377 8 C s
101 2.995404 4 O s 43 -2.691909 2 C s
40 -2.383993 2 C px 39 -2.122154 2 C s
159 -2.128299 6 C s 44 1.843203 2 C px
141 1.843387 5 C dxy 228 1.676468 8 C dxy
Vector 399 Occ=0.000000D+00 E= 5.376156D+00
MO Center= -3.1D-01, 4.8D-01, -3.5D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.526010 1 C s 128 -3.301103 5 C py
43 -2.942083 2 C s 272 2.671260 10 C px
155 2.064731 6 C s 44 1.947614 2 C px
271 -1.795633 10 C s 40 -1.683674 2 C px
157 -1.641858 6 C py 141 -1.598708 5 C dxy
Vector 400 Occ=0.000000D+00 E= 5.433509D+00
MO Center= 8.0D-01, -1.6D+00, -1.8D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 3.611261 10 C dxy 273 -2.924121 10 C py
141 -2.833272 5 C dxy 124 -2.217855 5 C py
302 -1.858302 11 C py 358 -1.742257 13 O s
288 -1.697790 10 C dyy 128 -1.659859 5 C py
127 1.585104 5 C px 301 -1.515611 11 C px
Vector 401 Occ=0.000000D+00 E= 5.647888D+00
MO Center= -1.3D+00, 5.3D-01, 1.7D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
273 3.250185 10 C py 271 2.949566 10 C s
140 -2.535522 5 C dxx 217 2.539785 8 C s
170 -2.395673 6 C dxy 39 2.289533 2 C s
127 -2.267168 5 C px 300 2.200437 11 C s
128 2.153986 5 C py 43 -2.039697 2 C s
Vector 402 Occ=0.000000D+00 E= 5.781643D+00
MO Center= -6.5D-01, -2.0D+00, 1.4D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 3.476045 10 C s 126 -2.894367 5 C s
285 -2.262282 10 C dxx 272 -2.217866 10 C px
300 -1.950248 11 C s 362 1.831363 13 O s
329 -1.719464 12 O s 302 -1.635420 11 C py
356 -1.629503 13 O py 143 1.606469 5 C dyy
Vector 403 Occ=0.000000D+00 E= 5.954728D+00
MO Center= -9.7D-01, 3.8D-01, 3.0D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.696252 6 C s 271 4.485962 10 C s
127 -4.196292 5 C px 242 -3.802777 9 C s
184 -3.075234 7 C s 126 -2.932120 5 C s
272 2.912433 10 C px 273 2.387026 10 C py
170 -2.281944 6 C dxy 213 2.071839 8 C s
Vector 404 Occ=0.000000D+00 E= 6.137430D+00
MO Center= -3.3D-01, -2.1D+00, 2.9D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 3.397403 10 C dxy 155 2.558672 6 C s
242 -1.930272 9 C s 257 1.903733 9 C dxy
143 1.814192 5 C dyy 298 -1.716036 11 C py
126 -1.609975 5 C s 128 -1.611385 5 C py
184 -1.542465 7 C s 272 1.430547 10 C px
Vector 405 Occ=0.000000D+00 E= 6.334448D+00
MO Center= -1.6D+00, 1.5D+00, -8.7D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 2.370223 2 C s 155 -2.239221 6 C s
38 -2.013714 2 C pz 39 -1.998020 2 C s
37 1.865633 2 C py 67 -1.600482 3 O pz
66 1.522250 3 O py 126 1.438493 5 C s
68 -1.405768 3 O s 57 -1.377969 2 C dyz
Vector 406 Occ=0.000000D+00 E= 6.478000D+00
MO Center= 4.8D-01, -2.6D+00, -2.7D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 2.716087 9 C s 315 2.481210 11 C dxy
297 -2.168092 11 C px 285 1.941588 10 C dxx
298 1.895139 11 C py 317 -1.853189 11 C dyy
296 -1.658761 11 C s 238 -1.597884 9 C s
327 1.599663 12 O py 329 1.569780 12 O s
Vector 407 Occ=0.000000D+00 E= 6.825328D+00
MO Center= 6.1D-01, -2.7D+00, -3.8D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.369642 5 C s 339 -1.278704 12 O dxz
341 -1.002276 12 O dyz 272 0.790078 10 C px
273 -0.779118 10 C py 368 -0.754549 13 O dxz
345 0.640919 12 O dxz 155 -0.615205 6 C s
347 0.511373 12 O dyz 301 -0.453788 11 C px
Vector 408 Occ=0.000000D+00 E= 6.840173D+00
MO Center= -1.5D+00, 1.6D+00, -1.1D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 1.321146 3 O dxy 156 -1.306462 6 C px
78 1.115415 3 O dxz 97 1.067772 4 O s
126 -0.937217 5 C s 128 -0.848593 5 C py
83 -0.703880 3 O dxy 184 0.660304 7 C s
185 -0.614050 7 C px 84 -0.602000 3 O dxz
Vector 409 Occ=0.000000D+00 E= 6.904531D+00
MO Center= -1.5D+00, 1.6D+00, -1.1D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 1.443586 5 C px 101 1.343430 4 O s
97 1.231345 4 O s 155 -1.121133 6 C s
39 -1.049017 2 C s 184 1.023873 7 C s
273 -0.984891 10 C py 80 0.910641 3 O dyz
76 -0.827271 3 O dxx 271 -0.829325 10 C s
Vector 410 Occ=0.000000D+00 E= 6.919550D+00
MO Center= -5.5D-01, -2.3D+00, 1.1D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
370 1.502966 13 O dyz 217 1.354413 8 C s
272 -1.353711 10 C px 97 1.246652 4 O s
128 1.237547 5 C py 155 -1.243299 6 C s
242 1.066937 9 C s 376 -0.922253 13 O dyz
160 -0.810017 6 C px 159 -0.731264 6 C s
Vector 411 Occ=0.000000D+00 E= 6.946871D+00
MO Center= 8.5D-01, -2.7D+00, -4.8D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.508349 5 C s 301 -1.288259 11 C px
273 -1.260569 10 C py 358 -1.226642 13 O s
338 1.099216 12 O dxy 315 1.075953 11 C dxy
127 1.057024 5 C px 329 1.042928 12 O s
362 -0.956640 13 O s 271 -0.923477 10 C s
Vector 412 Occ=0.000000D+00 E= 7.022789D+00
MO Center= -1.3D+00, 4.9D-01, -4.7D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 1.767667 5 C py 155 -1.396467 6 C s
272 -1.351067 10 C px 271 1.328281 10 C s
141 -0.997550 5 C dxy 242 0.901259 9 C s
273 0.834190 10 C py 107 0.773937 4 O dxz
170 -0.736839 6 C dxy 368 0.658509 13 O dxz
Vector 413 Occ=0.000000D+00 E= 7.029582D+00
MO Center= -6.9D-01, -1.6D+00, -1.3D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 1.274568 13 O dxz 155 1.211667 6 C s
271 -0.911511 10 C s 374 -0.908250 13 O dxz
170 0.879174 6 C dxy 128 -0.867717 5 C py
43 0.702259 2 C s 286 -0.649310 10 C dxy
141 0.594008 5 C dxy 339 -0.591718 12 O dxz
Vector 414 Occ=0.000000D+00 E= 7.075758D+00
MO Center= -1.2D+00, 4.5D-01, 8.1D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.858380 4 O s 217 1.417149 8 C s
155 -1.374648 6 C s 109 1.352209 4 O dyz
126 1.147080 5 C s 122 -1.129695 5 C s
115 -1.025098 4 O dyz 140 -1.007045 5 C dxx
55 -0.821549 2 C dxz 143 -0.810356 5 C dyy
Vector 415 Occ=0.000000D+00 E= 7.127847D+00
MO Center= 2.5D-01, -2.1D+00, -2.6D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
341 -0.999035 12 O dyz 315 0.990881 11 C dxy
126 0.837187 5 C s 347 0.804687 12 O dyz
339 0.701670 12 O dxz 43 -0.612746 2 C s
370 0.609065 13 O dyz 345 -0.570916 12 O dxz
128 -0.567697 5 C py 342 -0.545568 12 O dzz
Vector 416 Occ=0.000000D+00 E= 7.138803D+00
MO Center= -9.1D-01, -1.4D-01, -2.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 1.316919 10 C dxy 170 -1.149033 6 C dxy
257 0.920797 9 C dxy 143 0.823518 5 C dyy
107 0.733106 4 O dxz 199 -0.734798 7 C dxy
409 -0.700766 17 H s 140 -0.626413 5 C dxx
315 0.603191 11 C dxy 341 0.604009 12 O dyz
Vector 417 Occ=0.000000D+00 E= 7.200625D+00
MO Center= -1.1D+00, 3.3D-02, 2.5D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 1.289408 5 C dxy 286 1.256826 10 C dxy
107 -1.110637 4 O dxz 106 -1.048571 4 O dxy
113 0.961257 4 O dxz 257 0.943111 9 C dxy
97 0.934908 4 O s 112 0.932943 4 O dxy
271 -0.882708 10 C s 128 -0.870626 5 C py
Vector 418 Occ=0.000000D+00 E= 7.283393D+00
MO Center= -4.0D-01, -2.0D+00, -1.0D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 4.587011 13 O s 329 -3.043720 12 O s
301 2.947378 11 C px 272 -2.096892 10 C px
126 -2.024435 5 C s 333 -1.548009 12 O s
68 1.538285 3 O s 302 -1.491410 11 C py
362 1.406913 13 O s 359 1.371845 13 O px
Vector 419 Occ=0.000000D+00 E= 7.297077D+00
MO Center= -1.3D+00, 9.6D-01, -7.7D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.518918 3 O s 39 2.038992 2 C s
42 2.011935 2 C pz 101 -1.897250 4 O s
41 -1.845331 2 C py 56 -1.451103 2 C dyy
58 -1.383622 2 C dzz 300 1.334204 11 C s
69 -1.250261 3 O px 71 1.233348 3 O pz
Vector 420 Occ=0.000000D+00 E= 7.331461D+00
MO Center= 5.5D-02, -1.5D+00, -5.2D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.867087 3 O s 329 2.383071 12 O s
317 -2.165042 11 C dyy 97 1.938813 4 O s
286 1.894758 10 C dxy 242 1.644928 9 C s
271 -1.393714 10 C s 155 -1.324953 6 C s
53 -1.263004 2 C dxx 330 -1.243716 12 O px
Vector 421 Occ=0.000000D+00 E= 7.368197D+00
MO Center= -6.2D-01, -3.5D-01, -5.4D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.796888 3 O s 97 2.667742 4 O s
53 -1.851973 2 C dxx 358 1.797498 13 O s
10 -1.592162 1 C s 39 1.280022 2 C s
35 -1.271590 2 C s 86 -1.075731 3 O dyz
71 1.069115 3 O pz 449 -1.071389 21 H s
Vector 422 Occ=0.000000D+00 E= 7.392757D+00
MO Center= -1.0D-01, -2.0D+00, -2.4D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 4.425724 13 O s 329 4.006070 12 O s
126 2.616033 5 C s 314 -2.617938 11 C dxx
242 2.051188 9 C s 68 -2.029985 3 O s
296 -2.020819 11 C s 317 -1.880584 11 C dyy
331 1.738673 12 O py 273 -1.637304 10 C py
Vector 423 Occ=0.000000D+00 E= 7.469398D+00
MO Center= -1.1D+00, -5.0D-02, 1.8D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.774284 5 C s 14 -2.272770 1 C s
97 2.154198 4 O s 43 1.980003 2 C s
155 -1.703778 6 C s 271 -1.650057 10 C s
213 -1.488265 8 C s 57 1.444535 2 C dyz
35 -1.389658 2 C s 10 -1.339013 1 C s
Vector 424 Occ=0.000000D+00 E= 7.496541D+00
MO Center= -8.8D-01, -1.3D+00, 1.2D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 2.272906 12 O s 126 1.962145 5 C s
300 1.964301 11 C s 159 -1.796116 6 C s
217 1.798342 8 C s 304 1.715708 11 C s
314 -1.559978 11 C dxx 141 1.549841 5 C dxy
271 -1.475973 10 C s 315 -1.463620 11 C dxy
Vector 425 Occ=0.000000D+00 E= 7.583975D+00
MO Center= -1.0D+00, -5.2D-01, 2.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.964112 4 O s 127 2.534802 5 C px
155 -2.505874 6 C s 98 2.445654 4 O px
122 -2.023760 5 C s 242 1.601792 9 C s
271 -1.600231 10 C s 272 -1.463124 10 C px
140 -1.317841 5 C dxx 143 -1.277609 5 C dyy
Vector 426 Occ=0.000000D+00 E= 7.653491D+00
MO Center= -8.9D-01, -1.3D+00, 2.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
273 2.372811 10 C py 97 -2.105601 4 O s
358 -2.027502 13 O s 127 -2.006326 5 C px
449 1.893261 21 H s 98 -1.815821 4 O px
126 -1.731098 5 C s 140 1.662694 5 C dxx
122 1.545541 5 C s 373 1.436513 13 O dxy
Vector 427 Occ=0.000000D+00 E= 8.613209D+00
MO Center= 1.8D+00, 7.1D-01, 3.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 3.532084 8 C s 126 3.463643 5 C s
180 3.309331 7 C s 238 3.071477 9 C s
151 3.034151 6 C s 14 2.800699 1 C s
184 2.558626 7 C s 267 2.496656 10 C s
43 -2.430693 2 C s 213 2.059193 8 C s
Vector 428 Occ=0.000000D+00 E= 8.742679D+00
MO Center= 1.5D+00, 4.6D-01, 3.0D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 -3.764563 9 C s 151 3.706864 6 C s
267 -3.556039 10 C s 180 3.045960 7 C s
271 -2.690968 10 C s 184 2.646935 7 C s
155 2.455330 6 C s 242 -2.254156 9 C s
284 1.672260 10 C dzz 255 1.658961 9 C dzz
Vector 429 Occ=0.000000D+00 E= 8.751627D+00
MO Center= 1.2D+00, 5.1D-01, 3.2D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.087544 5 C s 122 3.642930 5 C s
209 -3.539580 8 C s 213 -3.097437 8 C s
267 2.986278 10 C s 140 -2.419296 5 C dxx
151 2.430161 6 C s 134 -2.030377 5 C dxx
139 -2.037579 5 C dzz 137 -2.000483 5 C dyy
Vector 430 Occ=0.000000D+00 E= 8.825102D+00
MO Center= -3.1D+00, 8.4D-01, -2.1D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.238911 1 C s 6 6.039912 1 C s
39 3.893293 2 C s 14 3.555252 1 C s
43 -3.359784 2 C s 18 -2.861445 1 C dxx
21 -2.861535 1 C dyy 23 -2.859934 1 C dzz
35 2.584906 2 C s 27 -2.220909 1 C dyy
Vector 431 Occ=0.000000D+00 E= 8.900512D+00
MO Center= -1.3D+00, 9.1D-03, -2.9D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.983731 2 C s 10 -4.580179 1 C s
300 -4.208948 11 C s 35 3.936037 2 C s
296 -3.329205 11 C s 50 -2.261565 2 C dyy
52 -2.265361 2 C dzz 56 -2.250614 2 C dyy
58 -2.258156 2 C dzz 47 -2.207914 2 C dxx
Vector 432 Occ=0.000000D+00 E= 8.910513D+00
MO Center= -4.9D-01, -8.5D-01, -1.9D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 6.600634 11 C s 39 5.957655 2 C s
296 4.411392 11 C s 10 -3.453023 1 C s
35 2.733886 2 C s 304 2.604482 11 C s
308 -2.390383 11 C dxx 311 -2.395171 11 C dyy
313 -2.383095 11 C dzz 314 -2.364953 11 C dxx
Vector 433 Occ=0.000000D+00 E= 8.978139D+00
MO Center= 1.5D+00, 7.0D-01, 3.4D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.797267 7 C s 271 5.209101 10 C s
155 -4.823570 6 C s 242 -4.273596 9 C s
188 -3.461850 7 C s 304 3.352447 11 C s
180 3.286821 7 C s 151 -2.810987 6 C s
267 2.620239 10 C s 300 -2.602777 11 C s
Vector 434 Occ=0.000000D+00 E= 8.995614D+00
MO Center= 1.6D+00, 4.7D-01, 2.9D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.119427 5 C s 213 5.718560 8 C s
217 -4.383193 8 C s 155 -4.170607 6 C s
159 3.693870 6 C s 209 3.314265 8 C s
242 -3.253939 9 C s 271 -2.847999 10 C s
122 2.512032 5 C s 140 -2.354979 5 C dxx
Vector 435 Occ=0.000000D+00 E= 9.106398D+00
MO Center= 1.4D+00, 3.5D-01, 2.8D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.262406 5 C s 271 -8.251711 10 C s
242 7.014360 9 C s 155 -6.632722 6 C s
213 -6.219511 8 C s 184 5.975040 7 C s
300 3.006210 11 C s 238 2.341197 9 C s
209 -2.117776 8 C s 267 -2.091471 10 C s
Vector 436 Occ=0.000000D+00 E= 1.773602D+01
MO Center= -1.3D-01, -2.4D+00, -1.5D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
354 5.860908 13 O s 325 4.980489 12 O s
358 4.331525 13 O s 329 3.939051 12 O s
217 2.911469 8 C s 366 -2.489118 13 O dxx
369 -2.490485 13 O dyy 371 -2.499645 13 O dzz
337 -2.108391 12 O dxx 340 -2.112931 12 O dyy
Vector 437 Occ=0.000000D+00 E= 1.786224D+01
MO Center= -1.5D+00, 1.6D+00, -1.1D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 7.187260 3 O s 68 6.847150 3 O s
76 -3.148600 3 O dxx 79 -3.153464 3 O dyy
81 -3.154178 3 O dzz 217 -2.759955 8 C s
82 -2.705537 3 O dxx 85 -2.661143 3 O dyy
87 -2.653854 3 O dzz 72 -2.461552 3 O s
Vector 438 Occ=0.000000D+00 E= 1.798111D+01
MO Center= 2.1D-02, -2.1D+00, -1.9D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 5.964085 12 O s 325 5.288053 12 O s
358 -4.718086 13 O s 354 -4.196997 13 O s
97 2.937918 4 O s 126 2.945642 5 C s
93 2.683316 4 O s 337 -2.363198 12 O dxx
340 -2.371235 12 O dyy 342 -2.368473 12 O dzz
Vector 439 Occ=0.000000D+00 E= 1.802020D+01
MO Center= -1.0D+00, -9.6D-02, 3.0D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.377761 4 O s 93 6.555895 4 O s
108 -2.996940 4 O dyy 105 -2.976090 4 O dxx
110 -2.988727 4 O dzz 111 -2.806271 4 O dxx
116 -2.722231 4 O dzz 114 -2.706302 4 O dyy
329 -2.323533 12 O s 127 2.303223 5 C px
Vector 440 Occ=0.000000D+00 E= 3.483291D+01
MO Center= 1.8D+00, 6.3D-01, 3.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.076401 5 C s 14 3.231022 1 C s
209 3.242847 8 C s 242 3.236444 9 C s
184 3.120490 7 C s 151 2.849417 6 C s
238 2.714297 9 C s 180 2.687873 7 C s
43 -2.464870 2 C s 213 2.199285 8 C s
Vector 441 Occ=0.000000D+00 E= 3.535738D+01
MO Center= -3.1D+00, 8.0D-01, -1.6D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.651976 1 C s 6 5.658756 1 C s
14 4.405474 1 C s 2 -4.168172 1 C s
43 -4.188388 2 C s 39 3.886374 2 C s
18 -2.550577 1 C dxx 21 -2.540823 1 C dyy
23 -2.538710 1 C dzz 24 -2.489619 1 C dxx
Vector 442 Occ=0.000000D+00 E= 3.583037D+01
MO Center= 1.5D+00, 1.3D-01, 2.3D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 6.970839 11 C s 184 -5.932482 7 C s
242 4.370461 9 C s 271 -4.276595 10 C s
180 -4.069534 7 C s 176 3.181056 7 C s
296 2.778073 11 C s 43 2.709112 2 C s
292 -2.677866 11 C s 14 -2.492435 1 C s
Vector 443 Occ=0.000000D+00 E= 3.589249D+01
MO Center= -1.9D+00, 1.0D+00, -3.2D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.673731 2 C s 10 -5.905622 1 C s
35 4.219430 2 C s 31 -4.163133 2 C s
53 -3.370961 2 C dxx 56 -3.305948 2 C dyy
58 -3.233297 2 C dzz 217 2.643532 8 C s
50 -2.561645 2 C dyy 52 -2.559718 2 C dzz
Vector 444 Occ=0.000000D+00 E= 3.597186D+01
MO Center= 1.7D+00, 9.6D-01, 3.8D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.034715 6 C s 213 -5.572315 8 C s
217 4.851532 8 C s 242 4.451832 9 C s
151 3.577411 6 C s 209 -3.379784 8 C s
147 -3.102381 6 C s 160 -2.789105 6 C px
205 2.776175 8 C s 172 -2.695425 6 C dyy
Vector 445 Occ=0.000000D+00 E= 3.615568D+01
MO Center= 1.3D+00, -5.0D-01, 9.8D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.621530 8 C s 304 -5.272820 11 C s
188 4.723168 7 C s 184 -4.186533 7 C s
300 -3.935280 11 C s 267 -3.904016 10 C s
271 -3.769477 10 C s 296 -3.653740 11 C s
209 3.065473 8 C s 159 3.042042 6 C s
Vector 446 Occ=0.000000D+00 E= 3.630808D+01
MO Center= 1.2D+00, -4.5D-01, 1.2D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 5.021287 10 C s 238 4.557552 9 C s
300 -4.527663 11 C s 126 -4.353165 5 C s
151 -3.466064 6 C s 234 -2.828052 9 C s
217 2.412399 8 C s 285 -2.381671 10 C dxx
127 -2.340882 5 C px 292 2.213595 11 C s
Vector 447 Occ=0.000000D+00 E= 3.640072D+01
MO Center= 6.9D-01, 2.3D-01, 2.6D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.775849 5 C s 122 3.688458 5 C s
267 3.278436 10 C s 242 -3.230056 9 C s
180 -3.107375 7 C s 118 -3.052334 5 C s
140 -2.961140 5 C dxx 271 2.711847 10 C s
300 -2.704645 11 C s 217 -2.629556 8 C s
Vector 448 Occ=0.000000D+00 E= 3.687761D+01
MO Center= 9.3D-01, 3.9D-01, 3.0D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.106162 5 C s 271 -5.814994 10 C s
155 -4.489186 6 C s 122 4.084931 5 C s
242 3.917387 9 C s 300 3.655829 11 C s
118 -3.066429 5 C s 151 -2.996734 6 C s
238 2.982394 9 C s 209 -2.948055 8 C s
Vector 449 Occ=0.000000D+00 E= 6.724147D+01
MO Center= 1.2D-01, -2.4D+00, -2.8D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 4.717129 12 O s 325 3.918002 12 O s
354 3.425661 13 O s 358 3.307599 13 O s
321 -3.193061 12 O s 217 2.880767 8 C s
350 -2.736469 13 O s 159 -2.056087 6 C s
320 1.998305 12 O s 343 -1.830355 12 O dxx
Vector 450 Occ=0.000000D+00 E= 6.771782D+01
MO Center= -1.5D+00, 1.6D+00, -1.1D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.355521 3 O s 64 5.009877 3 O s
60 -4.231518 3 O s 217 -2.672656 8 C s
59 2.630858 3 O s 82 -2.545045 3 O dxx
85 -2.509775 3 O dyy 72 -2.493183 3 O s
87 -2.505361 3 O dzz 76 -2.305521 3 O dxx
Vector 451 Occ=0.000000D+00 E= 6.811333D+01
MO Center= -5.0D-02, -2.6D+00, -1.5D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 -6.038797 13 O s 329 5.937347 12 O s
354 -3.806546 13 O s 325 3.343525 12 O s
350 3.279172 13 O s 321 -2.923316 12 O s
126 2.736363 5 C s 272 2.234466 10 C px
377 2.059204 13 O dzz 349 -2.028614 13 O s
Vector 452 Occ=0.000000D+00 E= 6.897853D+01
MO Center= -1.2D+00, 3.2D-01, 4.8D-01, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.843686 4 O s 93 5.075048 4 O s
89 -4.475495 4 O s 127 3.181363 5 C px
217 -3.190935 8 C s 111 -3.050905 4 O dxx
116 -2.955329 4 O dzz 114 -2.924330 4 O dyy
88 2.742056 4 O s 108 -2.495520 4 O dyy
center of mass
--------------
x = 0.03067232 y = -0.05566878 z = -0.01002088
moments of inertia (a.u.)
------------------
1811.930328879148 259.714056360835 -213.934299440909
259.714056360835 2311.472066217153 -40.731577513474
-213.934299440909 -40.731577513474 3794.967625968686
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -47.000000 -47.000000 94.000000
1 1 0 0 -0.648059 -0.215229 -0.215229 -0.217601
1 0 1 0 1.602935 0.850101 0.850101 -0.097268
1 0 0 1 0.861512 0.083098 0.083098 0.695317
2 2 0 0 -42.613060 -625.659173 -625.659173 1208.705286
2 1 1 0 2.888293 66.244873 66.244873 -129.601454
2 1 0 1 -0.303997 -56.371638 -56.371638 112.439280
2 0 2 0 -65.274163 -464.050281 -464.050281 862.826398
2 0 1 1 1.706154 -12.405378 -12.405378 26.516911
2 0 0 2 -58.124226 -72.709814 -72.709814 87.295402
Line search:
step= 1.00 grad=-1.4D-03 hess= 1.0D-03 energy= -648.178652 mode=downhill
new step= 0.68 predicted energy= -648.178752
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
Step 1
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -3.46519649 0.76447841 -0.15107226
2 C 6.0000 -2.02423604 1.07811662 -0.40220539
3 O 8.0000 -1.58221745 1.83203024 -1.20744269
4 O 8.0000 -1.22922230 0.33928787 0.45788520
5 C 6.0000 0.15818686 0.46251076 0.35685979
6 C 6.0000 0.74879855 1.69493164 0.57252963
7 C 6.0000 2.12878630 1.80457644 0.52805382
8 C 6.0000 2.91012110 0.68470250 0.26990348
9 C 6.0000 2.30541943 -0.54065940 0.06178286
10 C 6.0000 0.91757188 -0.67988407 0.10491445
11 C 6.0000 0.37887761 -2.06442531 -0.11876878
12 O 8.0000 1.07192338 -2.96070173 -0.50673086
13 O 8.0000 -0.91729167 -2.27490313 0.15547798
14 H 1.0000 -3.69783056 0.86934821 0.90817274
15 H 1.0000 -3.66954852 -0.26925615 -0.43538407
16 H 1.0000 -4.08270415 1.43161343 -0.74412222
17 H 1.0000 0.12833899 2.55831598 0.76361663
18 H 1.0000 2.59185352 2.76826026 0.69479238
19 H 1.0000 3.98796698 0.76822424 0.23439708
20 H 1.0000 2.88736589 -1.42922263 -0.14044351
21 H 1.0000 -1.31933759 -1.44419553 0.44495522
Atomic Mass
-----------
C 12.000000
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 779.9752828395
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.1481254149 -0.0663682152 0.4752412935
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C9H8O4 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 : 21
No. of electrons : 94
Alpha electrons : 47
Beta electrons : 47
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: 457
number of shells: 191
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-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.
--- ---------- --------- --------- ---------
C 0.70 49 20.0 434
O 0.60 49 18.0 434
H 0.35 45 21.0 434
Grid pruning is: on
Number of quadrature shells: 997
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 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.69517E-07
Largest S eigenvalue : 7.99504E-06
!! The overlap matrix has 5 vectors deemed linearly dependent with
eigenvalues:
4.70D-07 1.35D-06 3.50D-06 5.70D-06 8.00D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe0 formula=C9H8O4 charge=0 mult=1
Time after variat. SCF: 2173.5
Time prior to 1st pass: 2173.6
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.08 62083302
Stack Space remaining (MW): 62.26 62256188
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -648.1786582524 -1.43D+03 1.31D-04 7.58D-04 2232.7
d= 0,ls=0.0,diis 2 -648.1787483986 -9.01D-05 2.28D-05 6.80D-05 2292.3
d= 0,ls=0.0,diis 3 -648.1787449641 3.43D-06 1.59D-05 1.02D-04 2353.0
d= 0,ls=0.0,diis 4 -648.1787545861 -9.62D-06 3.94D-06 7.94D-06 2412.1
d= 0,ls=0.0,diis 5 -648.1787553670 -7.81D-07 9.09D-07 4.25D-07 2471.6
Total DFT energy = -648.178755366983
One electron energy = -2430.821249108872
Coulomb energy = 1088.203031649511
Exchange-Corr. energy = -85.535820747142
Nuclear repulsion energy = 779.975282839520
Numeric. integr. density = 93.999992844516
Total iterative time = 298.0s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.930139D+01
MO Center= -1.2D+00, 3.4D-01, 4.6D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.552835 4 O s 89 0.464192 4 O s
97 0.040606 4 O s
Vector 2 Occ=2.000000D+00 E=-1.925258D+01
MO Center= -9.2D-01, -2.3D+00, 1.6D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
349 0.552776 13 O s 350 0.464455 13 O s
358 0.031577 13 O s
Vector 3 Occ=2.000000D+00 E=-1.923301D+01
MO Center= -1.6D+00, 1.8D+00, -1.2D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.552749 3 O s 60 0.464513 3 O s
68 0.034552 3 O s
Vector 4 Occ=2.000000D+00 E=-1.919357D+01
MO Center= 1.1D+00, -3.0D+00, -5.1D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
320 0.552750 12 O s 321 0.464529 12 O s
329 0.034671 12 O s
Vector 5 Occ=2.000000D+00 E=-1.039229D+01
MO Center= -2.0D+00, 1.1D+00, -4.0D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565174 2 C s 31 0.455139 2 C s
39 0.078391 2 C s
Vector 6 Occ=2.000000D+00 E=-1.036323D+01
MO Center= 3.8D-01, -2.1D+00, -1.2D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
291 0.565208 11 C s 292 0.455028 11 C s
300 0.054861 11 C s 296 0.026039 11 C s
Vector 7 Occ=2.000000D+00 E=-1.032502D+01
MO Center= 1.6D-01, 4.6D-01, 3.6D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.565221 5 C s 118 0.454653 5 C s
126 0.047633 5 C s 122 0.029856 5 C s
Vector 8 Occ=2.000000D+00 E=-1.026803D+01
MO Center= 9.2D-01, -6.8D-01, 1.0D-01, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 0.565024 10 C s 263 0.454575 10 C s
271 0.037006 10 C s 267 0.032164 10 C s
Vector 9 Occ=2.000000D+00 E=-1.026001D+01
MO Center= -3.5D+00, 7.6D-01, -1.5D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565091 1 C s 2 0.455012 1 C s
10 0.055412 1 C s 14 0.031401 1 C s
6 0.027926 1 C s 43 -0.027310 2 C s
Vector 10 Occ=2.000000D+00 E=-1.025778D+01
MO Center= 2.1D+00, 1.8D+00, 5.3D-01, r^2= 8.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.556154 7 C s 176 0.447689 7 C s
146 0.097700 6 C s 147 0.078677 6 C s
184 0.041097 7 C s 180 0.031010 7 C s
Vector 11 Occ=2.000000D+00 E=-1.025587D+01
MO Center= 7.9D-01, 1.7D+00, 5.7D-01, r^2= 8.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.556569 6 C s 147 0.447893 6 C s
175 -0.097679 7 C s 176 -0.078582 7 C s
151 0.033912 6 C s 155 0.033600 6 C s
Vector 12 Occ=2.000000D+00 E=-1.025268D+01
MO Center= 2.3D+00, -5.3D-01, 6.4D-02, r^2= 5.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 0.561823 9 C s 234 0.452149 9 C s
204 0.059514 8 C s 205 0.047969 8 C s
238 0.033244 9 C s 242 0.031425 9 C s
Vector 13 Occ=2.000000D+00 E=-1.024950D+01
MO Center= 2.9D+00, 6.7D-01, 2.7D-01, r^2= 5.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 0.561523 8 C s 205 0.451969 8 C s
233 -0.059730 9 C s 234 -0.048001 9 C s
213 0.039647 8 C s 209 0.032572 8 C s
Vector 14 Occ=2.000000D+00 E=-1.182138D+00
MO Center= -1.3D+00, 7.2D-01, -5.4D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.413924 4 O s 97 0.252069 4 O s
64 0.236508 3 O s 35 0.198540 2 C s
68 0.151148 3 O s 89 -0.138514 4 O s
122 0.092462 5 C s 88 -0.089711 4 O s
31 -0.086825 2 C s 39 0.085560 2 C s
Vector 15 Occ=2.000000D+00 E=-1.140492D+00
MO Center= -2.5D-01, -2.1D+00, -5.8D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
354 0.402843 13 O s 325 0.247433 12 O s
358 0.239129 13 O s 296 0.222789 11 C s
350 -0.135113 13 O s 329 0.131663 12 O s
292 -0.095967 11 C s 349 -0.087606 13 O s
64 -0.084926 3 O s 321 -0.084095 12 O s
Vector 16 Occ=2.000000D+00 E=-1.098305D+00
MO Center= -1.5D+00, 1.1D+00, -5.5D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.411895 3 O s 93 -0.304168 4 O s
68 0.245358 3 O s 97 -0.201200 4 O s
60 -0.140635 3 O s 35 0.122856 2 C s
89 0.101488 4 O s 38 -0.094257 2 C pz
59 -0.091333 3 O s 122 -0.086881 5 C s
Vector 17 Occ=2.000000D+00 E=-1.055993D+00
MO Center= 2.9D-01, -2.4D+00, -2.0D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 0.405312 12 O s 354 -0.320988 13 O s
329 0.279407 12 O s 358 -0.196963 13 O s
321 -0.139178 12 O s 297 0.111563 11 C px
350 0.107416 13 O s 296 0.095176 11 C s
320 -0.090298 12 O s 293 0.088926 11 C px
Vector 18 Occ=2.000000D+00 E=-9.172707D-01
MO Center= 1.3D+00, 4.9D-01, 2.9D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.215098 10 C s 122 0.213151 5 C s
238 0.200621 9 C s 151 0.196944 6 C s
180 0.197665 7 C s 209 0.183301 8 C s
93 -0.080927 4 O s 263 -0.080450 10 C s
271 0.078377 10 C s 118 -0.077322 5 C s
Vector 19 Occ=2.000000D+00 E=-8.311327D-01
MO Center= -9.5D-01, 7.0D-01, 7.8D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.271219 1 C s 35 0.200991 2 C s
209 0.182005 8 C s 122 -0.168174 5 C s
180 0.150126 7 C s 94 -0.124666 4 O px
68 -0.106341 3 O s 64 -0.103054 3 O s
238 0.103217 9 C s 2 -0.098564 1 C s
Vector 20 Occ=2.000000D+00 E=-8.126504D-01
MO Center= 1.1D+00, 3.6D-01, 2.6D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.277582 10 C s 151 -0.247252 6 C s
180 -0.222644 7 C s 238 0.202012 9 C s
263 -0.101767 10 C s 124 -0.088936 5 C py
147 0.089208 6 C s 6 0.087387 1 C s
296 0.085341 11 C s 176 0.084337 7 C s
Vector 21 Occ=2.000000D+00 E=-7.855255D-01
MO Center= -2.8D-01, 6.7D-01, 1.1D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.268734 1 C s 209 -0.233476 8 C s
122 0.190418 5 C s 151 0.172306 6 C s
238 -0.156310 9 C s 93 -0.111832 4 O s
2 -0.099549 1 C s 36 -0.090496 2 C px
205 0.085607 8 C s 10 0.080466 1 C s
Vector 22 Occ=2.000000D+00 E=-6.963480D-01
MO Center= -3.5D-01, 3.5D-01, 1.7D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.186611 4 O px 209 0.182900 8 C s
6 0.156486 1 C s 98 0.145757 4 O px
35 -0.144388 2 C s 296 -0.128937 11 C s
90 0.124443 4 O px 122 0.119814 5 C s
267 -0.120144 10 C s 151 -0.119315 6 C s
Vector 23 Occ=2.000000D+00 E=-6.806161D-01
MO Center= 1.2D+00, 2.7D-01, 2.8D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.239895 7 C s 238 -0.220021 9 C s
296 0.180869 11 C s 151 -0.156174 6 C s
124 -0.119422 5 C py 211 0.113209 8 C py
267 0.108496 10 C s 354 -0.104069 13 O s
268 -0.098306 10 C px 419 0.088508 18 H s
Vector 24 Occ=2.000000D+00 E=-6.439734D-01
MO Center= -3.3D-01, -1.5D+00, 1.6D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
355 0.244143 13 O px 296 0.210256 11 C s
351 0.163440 13 O px 359 0.157391 13 O px
449 -0.154946 21 H s 325 -0.131570 12 O s
297 -0.130024 11 C px 448 -0.126656 21 H s
356 -0.115199 13 O py 329 -0.110240 12 O s
Vector 25 Occ=2.000000D+00 E=-6.244388D-01
MO Center= 5.8D-01, 2.7D-01, 2.0D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.175205 5 C s 238 -0.149378 9 C s
269 0.146108 10 C py 35 0.144718 2 C s
123 0.127483 5 C px 151 -0.121318 6 C s
439 -0.103366 20 H s 265 0.099602 10 C py
242 -0.099074 9 C s 97 -0.097070 4 O s
Vector 26 Occ=2.000000D+00 E=-5.731780D-01
MO Center= 9.2D-01, -7.8D-02, 1.6D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.150043 8 C s 429 0.124287 19 H s
298 0.122432 11 C py 238 -0.119944 9 C s
93 -0.115446 4 O s 152 -0.114893 6 C px
356 0.109009 13 O py 180 -0.106133 7 C s
269 -0.105804 10 C py 296 0.104459 11 C s
Vector 27 Occ=2.000000D+00 E=-5.450242D-01
MO Center= -1.9D+00, 9.8D-01, -3.3D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.227035 2 C s 68 -0.170910 3 O s
65 -0.164022 3 O px 36 -0.160973 2 C px
7 0.149865 1 C px 64 -0.147147 3 O s
14 -0.140412 1 C s 69 -0.123883 3 O px
44 -0.113786 2 C px 61 -0.112954 3 O px
Vector 28 Occ=2.000000D+00 E=-5.428363D-01
MO Center= -3.4D-01, 7.9D-01, -1.0D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.183735 3 O s 68 0.160356 3 O s
94 -0.138995 4 O px 95 -0.128848 4 O py
67 -0.126893 3 O pz 35 -0.125194 2 C s
99 -0.121898 4 O py 98 -0.114870 4 O px
97 0.109410 4 O s 131 -0.108402 5 C px
Vector 29 Occ=2.000000D+00 E=-5.360989D-01
MO Center= -7.3D-01, 6.0D-01, 5.1D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.196984 4 O pz 100 0.181044 4 O pz
92 0.132790 4 O pz 37 0.116716 2 C py
304 0.113449 11 C s 14 -0.112500 1 C s
66 0.102086 3 O py 272 0.092250 10 C px
38 0.091730 2 C pz 188 -0.091271 7 C s
Vector 30 Occ=2.000000D+00 E=-5.116363D-01
MO Center= 9.3D-01, 7.6D-01, 1.5D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.159826 7 C py 210 0.142197 8 C px
419 0.129680 18 H s 296 -0.120740 11 C s
178 0.110045 7 C py 429 0.102481 19 H s
269 0.100066 10 C py 124 -0.099113 5 C py
206 0.098788 8 C px 66 0.098167 3 O py
Vector 31 Occ=2.000000D+00 E=-4.973782D-01
MO Center= -7.1D-01, 6.7D-01, -1.3D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.160719 3 O pz 37 0.131986 2 C py
71 0.117653 3 O pz 63 0.109742 3 O pz
181 -0.110159 7 C px 379 0.105317 14 H s
211 -0.101911 8 C py 240 0.100426 9 C py
9 0.097691 1 C pz 68 -0.097750 3 O s
Vector 32 Occ=2.000000D+00 E=-4.759481D-01
MO Center= 5.4D-02, -1.7D+00, -1.3D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
299 0.222800 11 C pz 357 0.184019 13 O pz
361 0.156498 13 O pz 295 0.143820 11 C pz
327 -0.122778 12 O py 353 0.122610 13 O pz
328 0.117767 12 O pz 303 0.112328 11 C pz
332 0.102117 12 O pz 355 0.099624 13 O px
Vector 33 Occ=2.000000D+00 E=-4.722030D-01
MO Center= 9.0D-01, -1.2D-02, 1.3D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.156284 6 C py 409 0.141939 17 H s
439 -0.140426 20 H s 240 0.121181 9 C py
239 -0.118927 9 C px 408 0.110372 17 H s
149 0.107520 6 C py 267 0.106811 10 C s
438 -0.105545 20 H s 122 -0.104006 5 C s
Vector 34 Occ=2.000000D+00 E=-4.645598D-01
MO Center= 6.2D-01, -1.5D+00, -1.7D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 0.217939 12 O s 325 0.191297 12 O s
327 -0.186759 12 O py 297 -0.136482 11 C px
323 -0.131741 12 O py 331 -0.126944 12 O py
326 0.122527 12 O px 328 -0.122495 12 O pz
298 0.118805 11 C py 296 -0.094966 11 C s
Vector 35 Occ=2.000000D+00 E=-4.570635D-01
MO Center= -2.1D+00, 4.1D-01, -2.9D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.171192 1 C py 399 0.146278 16 H s
96 -0.137322 4 O pz 68 0.133913 3 O s
66 0.124968 3 O py 67 -0.121081 3 O pz
389 -0.121346 15 H s 4 0.118552 1 C py
100 -0.115010 4 O pz 14 0.113279 1 C s
Vector 36 Occ=2.000000D+00 E=-4.479502D-01
MO Center= -1.7D+00, 7.6D-01, -6.7D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
399 0.186521 16 H s 7 -0.164469 1 C px
94 -0.141722 4 O px 9 -0.135855 1 C pz
398 0.129573 16 H s 98 -0.127958 4 O px
210 0.119010 8 C px 123 0.117283 5 C px
3 -0.112302 1 C px 93 0.109115 4 O s
Vector 37 Occ=2.000000D+00 E=-4.340623D-01
MO Center= -1.5D+00, 5.8D-01, 7.4D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.179594 4 O py 99 0.176872 4 O py
128 -0.155777 5 C py 379 -0.155294 14 H s
389 0.152311 15 H s 9 -0.149848 1 C pz
8 -0.129097 1 C py 91 0.121840 4 O py
66 0.108652 3 O py 211 -0.105868 8 C py
Vector 38 Occ=2.000000D+00 E=-4.285497D-01
MO Center= 6.4D-01, -4.1D-01, 2.2D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
356 0.221063 13 O py 358 -0.164489 13 O s
360 0.164071 13 O py 352 0.150965 13 O py
354 -0.138099 13 O s 181 0.131299 7 C px
419 0.123567 18 H s 152 -0.122006 6 C px
449 0.120087 21 H s 182 0.109738 7 C py
Vector 39 Occ=2.000000D+00 E=-4.083707D-01
MO Center= 1.2D-01, 6.2D-01, -7.7D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.151065 3 O pz 183 -0.122741 7 C pz
66 0.119950 3 O py 71 0.118239 3 O pz
125 -0.117698 5 C pz 154 -0.112956 6 C pz
241 -0.111029 9 C pz 70 0.108065 3 O py
63 0.101808 3 O pz 37 0.099612 2 C py
Vector 40 Occ=2.000000D+00 E=-3.978886D-01
MO Center= 1.3D+00, 5.4D-01, 1.6D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.144175 7 C py 240 0.132181 9 C py
212 -0.119770 8 C pz 439 -0.114216 20 H s
211 -0.102230 8 C py 186 0.098469 7 C py
178 0.097310 7 C py 124 0.090997 5 C py
154 -0.090477 6 C pz 96 0.088792 4 O pz
Vector 41 Occ=2.000000D+00 E=-3.882298D-01
MO Center= 9.0D-01, -5.1D-02, 1.6D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
356 0.162402 13 O py 268 0.148306 10 C px
210 0.143801 8 C px 239 -0.143250 9 C px
360 0.127102 13 O py 429 0.122156 19 H s
352 0.110403 13 O py 152 0.109240 6 C px
181 -0.108494 7 C px 94 0.107418 4 O px
Vector 42 Occ=2.000000D+00 E=-3.633463D-01
MO Center= -1.3D-01, 2.3D-01, -1.9D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 0.223382 5 C py 95 -0.202743 4 O py
99 -0.201812 4 O py 91 -0.137528 4 O py
96 -0.136019 4 O pz 100 -0.136630 4 O pz
66 0.133985 3 O py 356 -0.127421 13 O py
67 0.123197 3 O pz 70 0.118358 3 O py
Vector 43 Occ=2.000000D+00 E=-3.390063D-01
MO Center= 4.4D-02, -2.2D+00, -9.4D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
357 0.305467 13 O pz 361 0.280182 13 O pz
328 -0.258744 12 O pz 332 -0.218535 12 O pz
353 0.203716 13 O pz 324 -0.172247 12 O pz
355 0.082736 13 O px 299 -0.077112 11 C pz
359 0.076863 13 O px 356 -0.074807 13 O py
Vector 44 Occ=2.000000D+00 E=-3.301644D-01
MO Center= -1.6D+00, 1.4D+00, -7.8D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.357703 3 O px 69 0.321016 3 O px
61 0.242257 3 O px 14 0.214918 1 C s
43 -0.164149 2 C s 44 0.143356 2 C px
95 -0.126289 4 O py 99 -0.116497 4 O py
67 0.114814 3 O pz 71 0.106313 3 O pz
Vector 45 Occ=2.000000D+00 E=-3.007680D-01
MO Center= 8.8D-01, -2.3D+00, -2.9D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
326 0.290278 12 O px 330 0.258413 12 O px
327 0.237678 12 O py 331 0.216958 12 O py
322 0.197496 12 O px 323 0.160872 12 O py
355 0.125921 13 O px 304 -0.123756 11 C s
269 0.123087 10 C py 300 -0.111840 11 C s
Vector 46 Occ=2.000000D+00 E=-2.909059D-01
MO Center= 1.3D+00, -5.5D-02, 1.5D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
270 0.222917 10 C pz 183 -0.198562 7 C pz
274 0.172064 10 C pz 187 -0.161668 7 C pz
154 -0.141347 6 C pz 241 0.141956 9 C pz
266 0.139091 10 C pz 328 -0.127997 12 O pz
179 -0.125152 7 C pz 327 0.122325 12 O py
Vector 47 Occ=2.000000D+00 E=-2.858381D-01
MO Center= 1.3D+00, 5.6D-01, 3.0D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.221202 5 C pz 212 -0.218693 8 C pz
129 0.188628 5 C pz 216 -0.181270 8 C pz
154 0.170427 6 C pz 241 -0.164363 9 C pz
158 0.139269 6 C pz 121 0.138376 5 C pz
208 -0.137853 8 C pz 245 -0.129388 9 C pz
Vector 48 Occ=0.000000D+00 E=-6.079576D-02
MO Center= 1.1D+00, -2.4D-01, 1.4D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 0.448411 10 C pz 133 -0.339067 5 C pz
187 0.271298 7 C pz 191 0.264620 7 C pz
274 0.245096 10 C pz 43 -0.231635 2 C s
131 -0.226151 5 C px 249 -0.225467 9 C pz
303 0.207685 11 C pz 183 0.202410 7 C pz
Vector 49 Occ=0.000000D+00 E=-3.545542D-02
MO Center= 3.4D-01, 8.0D-01, 7.4D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.649807 2 C s 14 -0.573440 1 C s
162 -0.459941 6 C pz 133 0.371917 5 C pz
131 0.360813 5 C px 217 0.319423 8 C s
160 -0.311980 6 C px 188 0.299007 7 C s
41 -0.280166 2 C py 249 -0.281141 9 C pz
Vector 50 Occ=0.000000D+00 E=-1.662136D-02
MO Center= -9.9D-01, 9.4D-01, 7.1D-03, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.970606 1 C s 381 -0.704813 14 H s
411 -0.667706 17 H s 217 0.538740 8 C s
131 0.480854 5 C px 160 -0.403183 6 C px
44 0.387493 2 C px 391 0.344067 15 H s
42 0.321359 2 C pz 220 0.315299 8 C pz
Vector 51 Occ=0.000000D+00 E=-1.073562D-02
MO Center= -2.7D+00, 8.4D-01, 4.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.607504 1 C s 217 1.302479 8 C s
381 -1.221404 14 H s 43 -1.195443 2 C s
411 -1.195613 17 H s 391 -1.027328 15 H s
160 -0.948374 6 C px 401 -0.634968 16 H s
246 0.570702 9 C s 421 -0.523944 18 H s
Vector 52 Occ=0.000000D+00 E= 1.301712D-03
MO Center= 2.2D+00, 2.1D+00, 5.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.122862 1 C s 43 -2.476065 2 C s
421 2.443172 18 H s 217 -2.238397 8 C s
190 -1.791406 7 C py 431 1.800360 19 H s
131 -1.469992 5 C px 188 -1.190445 7 C s
160 1.026494 6 C px 277 -0.954178 10 C py
Vector 53 Occ=0.000000D+00 E= 1.709265D-02
MO Center= 1.4D+00, 9.7D-01, 5.2D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
411 3.432097 17 H s 217 2.771913 8 C s
431 -2.702608 19 H s 161 -2.213044 6 C py
159 -2.183828 6 C s 218 1.935538 8 C px
441 -1.895040 20 H s 189 -1.802630 7 C px
248 -1.630288 9 C py 421 1.103208 18 H s
Vector 54 Occ=0.000000D+00 E= 2.561181D-02
MO Center= -2.3D+00, 6.9D-01, 3.3D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.234627 1 C s 43 -4.452620 2 C s
401 -2.742189 16 H s 451 1.883125 21 H s
411 1.835776 17 H s 131 -1.718142 5 C px
160 1.559693 6 C px 248 1.401053 9 C py
421 -1.319113 18 H s 441 1.282944 20 H s
Vector 55 Occ=0.000000D+00 E= 3.284239D-02
MO Center= -1.9D+00, 5.2D-01, 1.4D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.987746 1 C s 43 -4.951222 2 C s
381 -3.177900 14 H s 44 2.462231 2 C px
431 -2.077224 19 H s 411 1.894663 17 H s
15 1.865201 1 C px 160 1.682649 6 C px
218 1.641683 8 C px 441 1.626870 20 H s
Vector 56 Occ=0.000000D+00 E= 3.358465D-02
MO Center= 2.8D-01, 8.4D-01, 2.3D-01, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
421 4.395499 18 H s 14 -3.879417 1 C s
190 -3.355276 7 C py 43 3.103019 2 C s
411 -2.779246 17 H s 441 -2.766965 20 H s
161 2.152425 6 C py 248 -2.138873 9 C py
401 -1.487092 16 H s 277 1.442539 10 C py
Vector 57 Occ=0.000000D+00 E= 4.344601D-02
MO Center= 5.2D-01, -5.7D-01, 9.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 1.566455 15 H s 401 -1.209059 16 H s
14 -1.058563 1 C s 451 -0.897445 21 H s
431 0.843200 19 H s 191 -0.781673 7 C pz
220 0.783263 8 C pz 133 -0.767761 5 C pz
162 0.672846 6 C pz 421 -0.669663 18 H s
Vector 58 Occ=0.000000D+00 E= 4.650937D-02
MO Center= -5.0D-01, 3.2D-01, 2.5D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.539594 1 C s 43 -5.055554 2 C s
391 -2.188532 15 H s 401 2.179286 16 H s
44 2.087985 2 C px 188 -1.966681 7 C s
441 -1.939672 20 H s 421 1.758557 18 H s
411 -1.693678 17 H s 131 -1.569192 5 C px
Vector 59 Occ=0.000000D+00 E= 5.074879D-02
MO Center= 4.2D-01, 2.2D-02, 9.4D-02, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.838739 1 C s 43 -7.843806 2 C s
218 -4.426271 8 C px 431 4.361802 19 H s
441 -4.215582 20 H s 217 4.151342 8 C s
159 -3.882499 6 C s 44 3.844654 2 C px
247 3.146580 9 C px 15 3.006920 1 C px
Vector 60 Occ=0.000000D+00 E= 5.770098D-02
MO Center= 2.5D-01, 7.4D-01, -4.2D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.646409 1 C s 44 4.143257 2 C px
217 -3.344682 8 C s 431 -2.761609 19 H s
160 2.705637 6 C px 421 2.690455 18 H s
441 2.653678 20 H s 159 2.520738 6 C s
190 -2.508620 7 C py 381 2.391095 14 H s
Vector 61 Occ=0.000000D+00 E= 6.278126D-02
MO Center= -5.9D-01, 1.2D-01, 7.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 4.340140 5 C px 451 2.748632 21 H s
391 -2.659654 15 H s 411 -2.092823 17 H s
401 2.054286 16 H s 14 2.039385 1 C s
101 1.807174 4 O s 160 -1.659168 6 C px
161 1.555948 6 C py 132 -1.288781 5 C py
Vector 62 Occ=0.000000D+00 E= 7.118241D-02
MO Center= -2.7D-02, 8.2D-01, -6.2D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
411 3.217782 17 H s 160 2.793575 6 C px
421 -2.687651 18 H s 431 2.196044 19 H s
188 -2.159091 7 C s 304 1.742803 11 C s
381 -1.713746 14 H s 190 1.635946 7 C py
247 1.508814 9 C px 159 -1.493846 6 C s
Vector 63 Occ=0.000000D+00 E= 8.025268D-02
MO Center= -5.9D-01, -7.1D-01, 1.2D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.529149 2 C s 14 -6.779168 1 C s
131 5.067252 5 C px 217 4.607250 8 C s
441 -4.397775 20 H s 160 -3.766520 6 C px
188 3.335648 7 C s 248 -3.166465 9 C py
159 -3.135775 6 C s 15 -3.010503 1 C px
Vector 64 Occ=0.000000D+00 E= 8.416215D-02
MO Center= 3.8D-01, 1.9D-01, -2.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 3.142024 10 C pz 133 -2.503569 5 C pz
14 -2.168402 1 C s 411 1.894846 17 H s
307 -1.794462 11 C pz 304 -1.754145 11 C s
249 -1.666688 9 C pz 188 1.655972 7 C s
45 -1.546461 2 C py 217 -1.542289 8 C s
Vector 65 Occ=0.000000D+00 E= 9.324469D-02
MO Center= -1.9D+00, 5.1D-01, 1.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 6.173955 7 C s 304 -5.263900 11 C s
217 4.771056 8 C s 381 -3.741519 14 H s
17 3.574932 1 C pz 160 -3.180130 6 C px
44 -2.988245 2 C px 130 -2.876478 5 C s
277 -2.889202 10 C py 246 -2.266771 9 C s
Vector 66 Occ=0.000000D+00 E= 9.434103D-02
MO Center= -6.7D-01, 7.6D-01, -3.4D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.572758 1 C s 44 3.721925 2 C px
131 2.808047 5 C px 46 2.483114 2 C pz
421 2.371247 18 H s 190 -2.341919 7 C py
133 2.212226 5 C pz 278 -2.178008 10 C pz
217 -2.162801 8 C s 16 1.956580 1 C py
Vector 67 Occ=0.000000D+00 E= 1.007241D-01
MO Center= -1.3D+00, 1.0D-01, -3.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.242315 2 C s 304 15.058936 11 C s
188 -10.644394 7 C s 14 -9.947446 1 C s
159 -6.668874 6 C s 277 6.569398 10 C py
219 6.361033 8 C py 247 5.234387 9 C px
190 5.073311 7 C py 15 -4.816694 1 C px
Vector 68 Occ=0.000000D+00 E= 1.045327D-01
MO Center= 1.6D+00, 1.0D+00, 3.0D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 8.875552 8 C s 131 6.170054 5 C px
190 5.410712 7 C py 159 -4.660516 6 C s
160 -4.359840 6 C px 14 3.865992 1 C s
421 -3.813730 18 H s 304 3.539569 11 C s
219 3.495663 8 C py 44 3.188567 2 C px
Vector 69 Occ=0.000000D+00 E= 1.079275D-01
MO Center= -4.3D-01, 7.1D-01, 3.2D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.836724 6 C s 217 -10.719128 8 C s
189 6.570260 7 C px 131 -5.348754 5 C px
161 4.937519 6 C py 275 4.928738 10 C s
130 4.600436 5 C s 411 -4.480358 17 H s
190 -4.328504 7 C py 304 -3.545266 11 C s
Vector 70 Occ=0.000000D+00 E= 1.164901D-01
MO Center= -2.9D-01, 6.5D-01, 2.8D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.340471 1 C s 217 17.528630 8 C s
188 14.083839 7 C s 304 -12.846569 11 C s
43 -12.312157 2 C s 160 -9.959140 6 C px
130 -6.230461 5 C s 44 5.736146 2 C px
132 -5.617149 5 C py 159 -5.579046 6 C s
Vector 71 Occ=0.000000D+00 E= 1.225823D-01
MO Center= 9.3D-01, 3.9D-01, 3.6D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 6.833221 7 C s 304 -6.229493 11 C s
160 -5.547411 6 C px 411 -4.838808 17 H s
218 -4.305855 8 C px 431 3.757911 19 H s
246 -3.650211 9 C s 130 -3.480389 5 C s
276 -3.226156 10 C px 219 -3.181726 8 C py
Vector 72 Occ=0.000000D+00 E= 1.241541D-01
MO Center= 1.6D+00, -1.2D-01, 2.5D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 15.187224 7 C s 304 -15.227564 11 C s
218 10.405120 8 C px 159 10.213091 6 C s
219 -8.574253 8 C py 431 -8.318801 19 H s
43 8.086032 2 C s 247 -7.395065 9 C px
14 -7.328331 1 C s 246 -6.114174 9 C s
Vector 73 Occ=0.000000D+00 E= 1.290676D-01
MO Center= 8.9D-01, 6.9D-01, 2.8D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.023536 8 C s 411 5.970820 17 H s
161 -4.673895 6 C py 431 -4.092986 19 H s
218 3.817851 8 C px 159 -3.482983 6 C s
44 -3.004640 2 C px 189 -2.927241 7 C px
248 -2.882387 9 C py 219 2.554730 8 C py
Vector 74 Occ=0.000000D+00 E= 1.315013D-01
MO Center= 1.9D+00, 1.2D+00, 4.0D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 11.035320 11 C s 190 10.958789 7 C py
188 -9.781158 7 C s 421 -9.621857 18 H s
43 -6.852807 2 C s 159 -6.453659 6 C s
248 6.286714 9 C py 219 5.453460 8 C py
441 4.770856 20 H s 277 4.631506 10 C py
Vector 75 Occ=0.000000D+00 E= 1.363483D-01
MO Center= 4.6D-01, -5.8D-02, 4.4D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 7.628115 8 C s 14 -6.646354 1 C s
441 -4.942838 20 H s 44 -4.831861 2 C px
189 -4.599250 7 C px 248 -4.291033 9 C py
451 -4.093930 21 H s 160 -3.626649 6 C px
131 -3.304514 5 C px 246 3.259984 9 C s
Vector 76 Occ=0.000000D+00 E= 1.394811D-01
MO Center= -8.9D-02, 4.8D-01, 2.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.775297 8 C s 14 -3.616416 1 C s
159 -3.617341 6 C s 160 -3.506247 6 C px
381 2.865958 14 H s 17 -2.686018 1 C pz
451 2.558448 21 H s 401 -2.375794 16 H s
411 -2.383341 17 H s 189 -2.302872 7 C px
Vector 77 Occ=0.000000D+00 E= 1.415270D-01
MO Center= -1.0D+00, 6.9D-01, 2.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.733217 1 C s 43 -14.394865 2 C s
188 -10.152436 7 C s 160 7.597195 6 C px
44 5.798141 2 C px 304 4.926765 11 C s
217 -4.579004 8 C s 401 -4.511055 16 H s
130 4.343704 5 C s 131 -4.134246 5 C px
Vector 78 Occ=0.000000D+00 E= 1.463305D-01
MO Center= 2.0D-01, -5.2D-01, 1.5D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 15.082476 8 C s 159 -9.083095 6 C s
14 -8.788862 1 C s 189 -7.247113 7 C px
160 -7.199234 6 C px 190 5.392429 7 C py
391 4.262349 15 H s 304 4.187924 11 C s
219 3.689491 8 C py 277 3.397245 10 C py
Vector 79 Occ=0.000000D+00 E= 1.515680D-01
MO Center= -1.1D+00, 1.3D+00, -1.0D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.809360 1 C s 44 8.912744 2 C px
43 -6.980503 2 C s 217 -6.085145 8 C s
160 5.472325 6 C px 133 4.370786 5 C pz
401 4.113521 16 H s 15 4.081068 1 C px
162 -3.822058 6 C pz 451 -3.753262 21 H s
Vector 80 Occ=0.000000D+00 E= 1.524693D-01
MO Center= 6.0D-01, -1.3D-01, 1.9D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 8.060298 20 H s 247 -7.113107 9 C px
217 -6.877527 8 C s 219 -6.293636 8 C py
248 6.294241 9 C py 14 -5.770565 1 C s
189 5.647021 7 C px 44 -5.587622 2 C px
159 4.936833 6 C s 131 -4.899425 5 C px
Vector 81 Occ=0.000000D+00 E= 1.599005D-01
MO Center= -5.8D-01, 2.3D-01, 3.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.173890 1 C s 43 -17.192331 2 C s
217 -7.975646 8 C s 44 7.568920 2 C px
160 6.609736 6 C px 188 -5.450278 7 C s
132 4.771987 5 C py 248 4.768751 9 C py
15 4.268834 1 C px 381 -4.146870 14 H s
Vector 82 Occ=0.000000D+00 E= 1.645871D-01
MO Center= 6.4D-01, -7.8D-01, -2.2D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.565833 2 C s 14 -13.979277 1 C s
188 8.356544 7 C s 304 -7.342634 11 C s
217 6.846482 8 C s 130 -6.430257 5 C s
218 6.134325 8 C px 431 -5.639411 19 H s
246 -5.327379 9 C s 305 5.276795 11 C px
Vector 83 Occ=0.000000D+00 E= 1.710828D-01
MO Center= -7.0D-01, 5.5D-01, 7.5D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 12.593122 8 C s 159 -9.125247 6 C s
219 8.793454 8 C py 189 -8.303841 7 C px
188 -6.877589 7 C s 160 -4.972026 6 C px
304 4.835014 11 C s 246 4.588033 9 C s
391 4.256165 15 H s 275 -4.150992 10 C s
Vector 84 Occ=0.000000D+00 E= 1.727686D-01
MO Center= -3.6D-01, 4.1D-01, 3.7D-02, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 26.273619 8 C s 159 -19.008301 6 C s
160 -13.202821 6 C px 190 10.690949 7 C py
189 -10.242813 7 C px 218 -9.444350 8 C px
275 -9.319317 10 C s 131 8.981623 5 C px
441 -8.744807 20 H s 130 -8.594914 5 C s
Vector 85 Occ=0.000000D+00 E= 1.842313D-01
MO Center= -2.6D-01, 2.6D-01, 2.4D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 15.071052 1 C s 217 -12.600129 8 C s
188 -12.482108 7 C s 43 -8.810829 2 C s
44 7.700394 2 C px 161 7.705212 6 C py
159 7.056044 6 C s 218 6.830475 8 C px
411 -6.555325 17 H s 131 5.632634 5 C px
Vector 86 Occ=0.000000D+00 E= 1.872581D-01
MO Center= -2.4D-02, 4.5D-01, -1.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 33.624727 1 C s 43 -29.500526 2 C s
44 14.188041 2 C px 217 11.562769 8 C s
15 8.789796 1 C px 160 -7.356443 6 C px
159 -7.095296 6 C s 304 -5.799132 11 C s
218 -4.332706 8 C px 190 4.006127 7 C py
Vector 87 Occ=0.000000D+00 E= 1.909536D-01
MO Center= 8.9D-01, 4.9D-01, 2.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 24.607365 8 C s 159 -18.022114 6 C s
189 -15.618359 7 C px 304 9.341071 11 C s
275 -8.367876 10 C s 219 8.053497 8 C py
131 -7.321950 5 C px 190 7.137479 7 C py
43 -6.777127 2 C s 161 -6.391259 6 C py
Vector 88 Occ=0.000000D+00 E= 1.939526D-01
MO Center= 6.7D-01, 6.0D-01, 2.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.015326 1 C s 44 14.556744 2 C px
131 11.754947 5 C px 277 -7.558789 10 C py
130 -6.243131 5 C s 43 -4.885545 2 C s
246 -4.830710 9 C s 15 4.067868 1 C px
133 3.942556 5 C pz 247 3.302674 9 C px
Vector 89 Occ=0.000000D+00 E= 1.972361D-01
MO Center= 1.6D-01, 1.2D-01, 2.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -24.015419 2 C s 14 23.575205 1 C s
217 16.589245 8 C s 159 -9.113364 6 C s
44 8.838859 2 C px 131 -8.528255 5 C px
189 -8.290323 7 C px 304 -7.914045 11 C s
132 -4.875394 5 C py 247 -4.796072 9 C px
Vector 90 Occ=0.000000D+00 E= 2.017467D-01
MO Center= -2.0D-01, 4.2D-03, 4.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 -23.402200 11 C s 188 23.023640 7 C s
14 18.922973 1 C s 43 -18.618282 2 C s
277 -12.577456 10 C py 246 -11.268027 9 C s
276 -11.267960 10 C px 219 -10.911858 8 C py
130 -7.551297 5 C s 133 -7.324189 5 C pz
Vector 91 Occ=0.000000D+00 E= 2.061784D-01
MO Center= 5.5D-01, 3.8D-01, 3.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -26.608238 8 C s 14 24.870860 1 C s
43 -24.794034 2 C s 159 16.977721 6 C s
188 -16.992620 7 C s 189 13.560725 7 C px
130 13.301038 5 C s 160 12.690868 6 C px
161 10.225351 6 C py 304 9.900897 11 C s
Vector 92 Occ=0.000000D+00 E= 2.139811D-01
MO Center= -1.0D+00, 1.0D-01, 1.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 27.374275 8 C s 159 -17.493126 6 C s
43 -16.729960 2 C s 14 16.129911 1 C s
189 -12.313024 7 C px 160 -10.451948 6 C px
130 -8.735656 5 C s 188 7.061192 7 C s
275 -6.934697 10 C s 132 -6.594898 5 C py
Vector 93 Occ=0.000000D+00 E= 2.164070D-01
MO Center= 3.4D-01, 2.7D-01, -1.7D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 25.439914 1 C s 44 17.082547 2 C px
217 -11.354214 8 C s 278 -10.375138 10 C pz
133 9.464547 5 C pz 160 8.894325 6 C px
43 -8.799232 2 C s 131 8.320358 5 C px
15 5.880464 1 C px 132 -5.755696 5 C py
Vector 94 Occ=0.000000D+00 E= 2.273213D-01
MO Center= -3.8D-01, 8.2D-01, -1.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 38.703155 8 C s 160 -24.240515 6 C px
188 19.907854 7 C s 159 -18.114200 6 C s
43 -15.856086 2 C s 189 -13.593557 7 C px
130 -11.947507 5 C s 276 -10.759329 10 C px
304 -10.033274 11 C s 278 -8.821116 10 C pz
Vector 95 Occ=0.000000D+00 E= 2.406332D-01
MO Center= 3.2D-01, -4.7D-01, 3.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 9.987012 8 C s 189 -6.876472 7 C px
131 -5.841714 5 C px 304 -5.804866 11 C s
159 -5.653521 6 C s 133 -5.174557 5 C pz
188 5.158278 7 C s 161 -4.563510 6 C py
277 -4.325208 10 C py 247 -4.115687 9 C px
Vector 96 Occ=0.000000D+00 E= 2.428598D-01
MO Center= -5.4D-01, 7.2D-01, 3.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 44.294514 8 C s 159 -28.200215 6 C s
160 -24.060969 6 C px 189 -17.698697 7 C px
130 -14.381002 5 C s 131 14.416616 5 C px
190 13.810450 7 C py 275 -11.603478 10 C s
14 10.113038 1 C s 188 9.644455 7 C s
Vector 97 Occ=0.000000D+00 E= 2.493915D-01
MO Center= 8.0D-01, 2.3D-01, -1.5D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -33.839315 8 C s 159 32.802703 6 C s
304 -29.049815 11 C s 188 28.796294 7 C s
14 -23.632582 1 C s 219 -23.073087 8 C py
43 19.989891 2 C s 189 18.702085 7 C px
246 -16.414573 9 C s 190 -15.457143 7 C py
Vector 98 Occ=0.000000D+00 E= 2.533445D-01
MO Center= 1.4D+00, 2.2D-01, 3.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 39.622384 8 C s 159 -32.245502 6 C s
189 -22.655519 7 C px 219 17.355600 8 C py
190 15.588217 7 C py 304 15.604928 11 C s
275 -13.681162 10 C s 131 13.289672 5 C px
160 -11.943351 6 C px 161 -11.443853 6 C py
Vector 99 Occ=0.000000D+00 E= 2.601784D-01
MO Center= 5.0D-01, 2.6D-02, 1.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 -44.772588 11 C s 188 43.092128 7 C s
219 -19.204396 8 C py 247 -16.981762 9 C px
277 -16.028487 10 C py 159 15.824355 6 C s
14 14.191584 1 C s 246 -12.876066 9 C s
248 -10.929729 9 C py 306 -10.016212 11 C py
Vector 100 Occ=0.000000D+00 E= 2.664926D-01
MO Center= 2.1D-01, -2.6D-01, -1.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 47.960933 7 C s 304 -41.838023 11 C s
217 34.565139 8 C s 160 -19.944480 6 C px
130 -16.279452 5 C s 276 -14.725066 10 C px
248 -14.539875 9 C py 132 -14.371370 5 C py
277 -13.436935 10 C py 247 -13.253630 9 C px
Vector 101 Occ=0.000000D+00 E= 2.732468D-01
MO Center= -1.2D+00, 2.2D-01, -4.8D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 26.242227 8 C s 188 23.524972 7 C s
160 -16.538113 6 C px 130 -14.958211 5 C s
131 13.854242 5 C px 304 -13.661578 11 C s
159 -12.763552 6 C s 43 12.292223 2 C s
14 -10.080324 1 C s 248 -8.943210 9 C py
Vector 102 Occ=0.000000D+00 E= 2.831714D-01
MO Center= 7.8D-01, 1.4D+00, 4.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 16.992196 7 C s 304 -16.595387 11 C s
131 11.541966 5 C px 160 -11.379194 6 C px
190 -11.098851 7 C py 43 10.605432 2 C s
130 -10.279142 5 C s 217 9.067486 8 C s
421 8.873859 18 H s 276 -7.949174 10 C px
Vector 103 Occ=0.000000D+00 E= 2.892604D-01
MO Center= 5.6D-01, -6.4D-01, 3.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 14.628848 7 C s 160 -13.016474 6 C px
131 11.509203 5 C px 304 -10.077639 11 C s
217 9.443340 8 C s 130 -8.892286 5 C s
246 -7.986162 9 C s 247 -7.960062 9 C px
441 6.885137 20 H s 219 -6.296211 8 C py
Vector 104 Occ=0.000000D+00 E= 2.922559D-01
MO Center= -6.9D-01, -3.5D-01, -7.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.565082 2 C s 14 -12.620307 1 C s
39 6.322622 2 C s 44 -5.277016 2 C px
72 -4.412051 3 O s 15 -3.990309 1 C px
101 -4.007456 4 O s 277 3.178356 10 C py
248 -2.633111 9 C py 391 -2.372397 15 H s
Vector 105 Occ=0.000000D+00 E= 3.017037D-01
MO Center= -7.8D-01, 4.9D-02, -3.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -7.515079 8 C s 159 6.904829 6 C s
218 6.505347 8 C px 131 -6.227621 5 C px
160 5.976102 6 C px 247 -5.448240 9 C px
219 -4.572852 8 C py 275 3.850255 10 C s
277 -3.705466 10 C py 14 -3.683872 1 C s
Vector 106 Occ=0.000000D+00 E= 3.080160D-01
MO Center= -3.5D-01, -1.2D+00, 1.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 25.812287 1 C s 43 -15.814865 2 C s
159 -15.629015 6 C s 217 13.839235 8 C s
44 11.204033 2 C px 188 -11.074870 7 C s
190 9.663471 7 C py 219 8.286237 8 C py
247 7.786929 9 C px 304 7.483741 11 C s
Vector 107 Occ=0.000000D+00 E= 3.110891D-01
MO Center= 4.4D-01, -1.5D-01, 2.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 43.966085 8 C s 159 -29.820562 6 C s
189 -21.118020 7 C px 160 -17.645500 6 C px
161 -14.502393 6 C py 190 13.687914 7 C py
275 -13.445419 10 C s 130 -10.621167 5 C s
219 10.224272 8 C py 248 -9.823962 9 C py
Vector 108 Occ=0.000000D+00 E= 3.129143D-01
MO Center= 3.3D-01, -1.9D+00, -4.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.428162 1 C s 306 -5.269102 11 C py
304 -4.789914 11 C s 218 4.600709 8 C px
248 -4.175035 9 C py 190 -4.093165 7 C py
188 3.872818 7 C s 132 -3.578752 5 C py
450 -3.076156 21 H s 431 -2.967472 19 H s
Vector 109 Occ=0.000000D+00 E= 3.175113D-01
MO Center= -8.9D-01, 4.5D-01, -5.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 24.083423 1 C s 217 22.177204 8 C s
43 -18.944683 2 C s 160 -13.521592 6 C px
159 -11.140140 6 C s 304 -10.181280 11 C s
188 10.003042 7 C s 218 -7.854136 8 C px
130 -7.192814 5 C s 189 -6.675358 7 C px
Vector 110 Occ=0.000000D+00 E= 3.219406D-01
MO Center= -5.3D-01, -8.1D-01, 1.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 11.346720 8 C s 159 -9.585535 6 C s
304 9.138153 11 C s 218 -8.247699 8 C px
160 -7.286166 6 C px 247 5.998977 9 C px
276 -5.897914 10 C px 362 -5.516617 13 O s
189 -5.212281 7 C px 101 -5.028064 4 O s
Vector 111 Occ=0.000000D+00 E= 3.242760D-01
MO Center= -3.7D-01, 7.0D-01, -3.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 29.143644 1 C s 43 -28.539212 2 C s
159 13.924577 6 C s 217 -13.404571 8 C s
218 10.794129 8 C px 160 10.248901 6 C px
131 -9.420099 5 C px 277 -8.149789 10 C py
275 8.037133 10 C s 190 -7.443430 7 C py
Vector 112 Occ=0.000000D+00 E= 3.305888D-01
MO Center= 6.9D-01, -8.3D-01, -2.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 35.981720 8 C s 160 -20.296368 6 C px
159 -18.815094 6 C s 43 -18.129798 2 C s
189 -13.656099 7 C px 218 -12.750142 8 C px
188 11.704621 7 C s 14 10.334747 1 C s
130 -8.697352 5 C s 275 -8.022516 10 C s
Vector 113 Occ=0.000000D+00 E= 3.392498D-01
MO Center= 7.9D-02, 2.6D-01, 3.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.548316 1 C s 188 -13.470953 7 C s
217 -11.841985 8 C s 43 -11.486844 2 C s
304 10.992541 11 C s 132 10.602514 5 C py
160 10.585680 6 C px 44 10.188495 2 C px
276 9.319012 10 C px 411 7.613899 17 H s
Vector 114 Occ=0.000000D+00 E= 3.417199D-01
MO Center= 4.8D-01, 3.7D-01, -9.3D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 9.947714 11 C s 248 9.711823 9 C py
44 -9.197563 2 C px 14 -8.809408 1 C s
217 -7.928279 8 C s 190 7.305446 7 C py
161 -6.777972 6 C py 131 -6.742728 5 C px
132 6.648562 5 C py 160 6.167629 6 C px
Vector 115 Occ=0.000000D+00 E= 3.539302D-01
MO Center= -4.1D-01, -6.2D-02, 6.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.198927 4 O s 131 7.627174 5 C px
276 -6.043230 10 C px 247 5.411192 9 C px
218 -5.102847 8 C px 14 4.667236 1 C s
441 -4.149940 20 H s 132 -3.984961 5 C py
271 -3.146243 10 C s 431 3.104632 19 H s
Vector 116 Occ=0.000000D+00 E= 3.564431D-01
MO Center= -3.0D-01, -3.3D-01, -4.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -16.700174 2 C s 14 15.924437 1 C s
217 -12.139395 8 C s 159 11.508293 6 C s
190 -10.250204 7 C py 277 -7.423158 10 C py
362 -7.278162 13 O s 305 -6.624600 11 C px
275 6.199022 10 C s 160 5.558405 6 C px
Vector 117 Occ=0.000000D+00 E= 3.584510D-01
MO Center= 1.1D+00, -6.9D-01, -2.2D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 23.499389 7 C s 14 -20.799641 1 C s
304 -18.560746 11 C s 43 18.065613 2 C s
217 16.688041 8 C s 248 -11.542802 9 C py
44 -10.206532 2 C px 189 -10.021810 7 C px
130 -9.077476 5 C s 218 8.117787 8 C px
Vector 118 Occ=0.000000D+00 E= 3.643620D-01
MO Center= 1.7D-01, -7.7D-01, 3.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.687528 2 C s 14 -14.866967 1 C s
188 9.291857 7 C s 190 -7.931180 7 C py
246 -7.800020 9 C s 277 -7.361871 10 C py
304 -7.143492 11 C s 101 6.841692 4 O s
130 -6.240949 5 C s 217 -5.878555 8 C s
Vector 119 Occ=0.000000D+00 E= 3.729030D-01
MO Center= 4.2D-01, -5.8D-01, -1.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 22.409335 8 C s 160 -14.614237 6 C px
159 -13.054028 6 C s 362 -12.448464 13 O s
247 12.144595 9 C px 276 -11.036546 10 C px
218 -10.740742 8 C px 219 8.954490 8 C py
304 8.362356 11 C s 441 -8.344220 20 H s
Vector 120 Occ=0.000000D+00 E= 3.842261D-01
MO Center= -5.0D-01, 5.3D-01, -3.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.600495 1 C s 44 10.738832 2 C px
188 -6.644817 7 C s 160 5.372791 6 C px
217 -4.489760 8 C s 271 4.442099 10 C s
43 -3.711396 2 C s 184 -3.611970 7 C s
101 -3.572975 4 O s 72 -3.466643 3 O s
Vector 121 Occ=0.000000D+00 E= 3.896563D-01
MO Center= 2.9D-01, 3.1D-01, -2.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 8.011652 5 C px 304 -7.831906 11 C s
218 7.059189 8 C px 44 6.987361 2 C px
271 -6.019287 10 C s 188 5.779956 7 C s
247 -5.075191 9 C px 43 4.970643 2 C s
14 4.621274 1 C s 130 -4.345844 5 C s
Vector 122 Occ=0.000000D+00 E= 4.014947D-01
MO Center= -1.4D+00, 1.6D-01, 4.3D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 25.315126 2 C s 14 -22.777202 1 C s
217 -18.291099 8 C s 160 12.394803 6 C px
44 -11.500881 2 C px 362 -9.689790 13 O s
159 9.600160 6 C s 304 8.142144 11 C s
450 7.791642 21 H s 188 -5.863996 7 C s
Vector 123 Occ=0.000000D+00 E= 4.221874D-01
MO Center= 1.4D-01, 2.2D-01, 2.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 16.999903 8 C s 160 -12.323848 6 C px
159 -9.957136 6 C s 44 -7.862407 2 C px
190 7.875896 7 C py 218 -7.333262 8 C px
131 7.066382 5 C px 188 6.752715 7 C s
276 -6.275272 10 C px 14 -5.965720 1 C s
Vector 124 Occ=0.000000D+00 E= 4.270575D-01
MO Center= 2.8D-01, -1.2D+00, 9.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.079881 2 C s 159 -12.926869 6 C s
217 12.978759 8 C s 14 -12.168543 1 C s
304 9.846248 11 C s 190 7.187287 7 C py
189 -7.011208 7 C px 219 6.747415 8 C py
101 6.707169 4 O s 275 -6.540466 10 C s
Vector 125 Occ=0.000000D+00 E= 4.344021D-01
MO Center= -8.9D-01, 3.5D-02, -1.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 5.973410 10 C py 131 5.343844 5 C px
10 4.631933 1 C s 247 4.230771 9 C px
304 4.083263 11 C s 155 -3.917216 6 C s
39 3.882787 2 C s 188 -3.681969 7 C s
72 -3.548918 3 O s 126 -3.241364 5 C s
Vector 126 Occ=0.000000D+00 E= 4.421153D-01
MO Center= -4.6D-01, 9.6D-02, -4.1D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 16.912621 8 C s 188 11.951257 7 C s
160 -10.561784 6 C px 43 -9.262067 2 C s
130 -9.000097 5 C s 159 -8.433734 6 C s
277 -8.031367 10 C py 14 7.959598 1 C s
304 -7.418679 11 C s 126 6.199371 5 C s
Vector 127 Occ=0.000000D+00 E= 4.502203D-01
MO Center= -1.2D+00, 7.7D-01, -1.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 7.543264 11 C s 188 -6.745996 7 C s
72 -5.843311 3 O s 131 -5.613949 5 C px
242 5.463550 9 C s 10 5.147765 1 C s
362 -4.818974 13 O s 248 4.728813 9 C py
217 -4.220760 8 C s 132 3.796748 5 C py
Vector 128 Occ=0.000000D+00 E= 4.541857D-01
MO Center= 8.5D-01, 8.5D-01, 2.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 13.199070 11 C s 188 -10.749593 7 C s
247 6.168942 9 C px 242 5.917445 9 C s
217 -5.645253 8 C s 132 4.993878 5 C py
219 4.762702 8 C py 130 4.578327 5 C s
248 4.303086 9 C py 160 4.172592 6 C px
Vector 129 Occ=0.000000D+00 E= 4.775328D-01
MO Center= -6.8D-02, 4.9D-02, 8.8D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 11.908119 8 C s 160 -8.747134 6 C px
155 -6.830696 6 C s 159 -6.259748 6 C s
189 -6.279966 7 C px 333 5.308866 12 O s
43 -5.262810 2 C s 305 -3.741876 11 C px
271 -3.515263 10 C s 131 3.361364 5 C px
Vector 130 Occ=0.000000D+00 E= 4.780600D-01
MO Center= 3.6D-02, 5.7D-01, -9.5D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.982450 2 C s 14 -12.245037 1 C s
72 -6.615324 3 O s 101 -5.344393 4 O s
277 5.204062 10 C py 304 5.016690 11 C s
131 -4.187302 5 C px 213 -4.127207 8 C s
15 -3.495598 1 C px 188 -3.301550 7 C s
Vector 131 Occ=0.000000D+00 E= 4.866268D-01
MO Center= 1.4D-01, 2.1D-01, 1.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -29.763376 2 C s 14 29.180269 1 C s
217 25.038268 8 C s 160 -12.864295 6 C px
159 -10.655666 6 C s 44 10.437907 2 C px
188 10.034215 7 C s 304 -9.007259 11 C s
126 8.333981 5 C s 15 6.890857 1 C px
Vector 132 Occ=0.000000D+00 E= 4.964269D-01
MO Center= 1.3D+00, -7.8D-02, 2.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 14.124992 11 C s 43 13.125320 2 C s
14 -10.312637 1 C s 188 -9.362742 7 C s
300 8.073522 11 C s 131 6.723753 5 C px
126 -5.928518 5 C s 247 5.848988 9 C px
333 -5.794615 12 O s 132 4.641558 5 C py
Vector 133 Occ=0.000000D+00 E= 5.043559D-01
MO Center= 4.2D-01, 3.7D-01, 3.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 21.746362 8 C s 159 -18.320030 6 C s
43 -11.847856 2 C s 14 10.776170 1 C s
300 10.485255 11 C s 189 -9.327484 7 C px
190 8.411230 7 C py 160 -8.190068 6 C px
161 -7.917017 6 C py 219 7.453126 8 C py
Vector 134 Occ=0.000000D+00 E= 5.075001D-01
MO Center= -1.7D-01, 3.4D-01, 2.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.014406 1 C s 43 -10.013308 2 C s
217 8.264133 8 C s 126 -6.975131 5 C s
188 6.990014 7 C s 277 -5.410191 10 C py
161 -5.160638 6 C py 304 -4.707397 11 C s
190 4.446845 7 C py 130 -4.189026 5 C s
Vector 135 Occ=0.000000D+00 E= 5.168883D-01
MO Center= -5.3D-01, 6.7D-01, 9.9D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 21.588795 7 C s 304 -14.915250 11 C s
217 11.897776 8 C s 14 -11.024176 1 C s
43 9.757130 2 C s 160 -9.233660 6 C px
130 -9.147248 5 C s 10 -8.249121 1 C s
131 8.175626 5 C px 246 -7.784821 9 C s
Vector 136 Occ=0.000000D+00 E= 5.324934D-01
MO Center= 1.4D+00, 3.6D-01, 2.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 12.567306 9 C s 213 -9.076450 8 C s
271 -7.091061 10 C s 184 6.808730 7 C s
101 6.357915 4 O s 188 6.028653 7 C s
131 5.897101 5 C px 155 -5.892258 6 C s
304 -5.697529 11 C s 190 -5.641966 7 C py
Vector 137 Occ=0.000000D+00 E= 5.362909D-01
MO Center= -2.2D-01, 2.0D-01, 4.9D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 15.855564 11 C s 188 -13.050945 7 C s
39 7.831103 2 C s 219 6.740665 8 C py
14 -6.585888 1 C s 247 5.427587 9 C px
159 -5.156815 6 C s 10 -4.922164 1 C s
213 -4.837252 8 C s 43 4.539268 2 C s
Vector 138 Occ=0.000000D+00 E= 5.471941D-01
MO Center= -1.6D+00, 3.1D-01, -1.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 7.480190 7 C s 304 -7.348980 11 C s
10 -6.217038 1 C s 159 5.107621 6 C s
219 -4.069159 8 C py 300 -3.808967 11 C s
247 -3.368663 9 C px 11 2.940937 1 C px
246 -2.684077 9 C s 189 2.619686 7 C px
Vector 139 Occ=0.000000D+00 E= 5.532085D-01
MO Center= -1.5D+00, 5.1D-01, 1.5D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 7.822986 7 C s 304 -7.625307 11 C s
131 5.493017 5 C px 10 -5.173438 1 C s
155 -4.105710 6 C s 184 3.820028 7 C s
247 -3.686591 9 C px 126 3.638763 5 C s
101 3.292161 4 O s 160 -3.281045 6 C px
Vector 140 Occ=0.000000D+00 E= 5.542165D-01
MO Center= -8.8D-01, 8.5D-01, 2.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.425271 1 C s 159 6.816255 6 C s
14 -6.629781 1 C s 304 -6.208848 11 C s
188 5.610304 7 C s 217 -4.943016 8 C s
44 -4.120171 2 C px 39 -3.916169 2 C s
219 -3.662844 8 C py 275 3.418399 10 C s
Vector 141 Occ=0.000000D+00 E= 5.606863D-01
MO Center= -1.2D-01, 3.1D-01, 1.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 20.755236 8 C s 159 -16.250019 6 C s
39 -11.789533 2 C s 189 -10.035289 7 C px
14 7.209448 1 C s 275 -7.018145 10 C s
300 7.017541 11 C s 219 6.785052 8 C py
190 6.707172 7 C py 161 -6.551877 6 C py
Vector 142 Occ=0.000000D+00 E= 5.659097D-01
MO Center= 1.2D+00, 5.1D-01, 1.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 14.776248 11 C s 188 -11.427898 7 C s
14 -8.355030 1 C s 159 -6.992773 6 C s
219 6.474308 8 C py 10 -5.617362 1 C s
44 -5.300455 2 C px 132 5.173818 5 C py
271 5.025558 10 C s 246 4.942056 9 C s
Vector 143 Occ=0.000000D+00 E= 5.776991D-01
MO Center= -1.1D+00, 4.2D-01, 1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 22.530060 8 C s 39 14.577165 2 C s
159 -11.466566 6 C s 188 10.840292 7 C s
160 -10.511967 6 C px 189 -8.871186 7 C px
161 -8.174795 6 C py 10 -7.318904 1 C s
14 -7.225309 1 C s 190 6.625531 7 C py
Vector 144 Occ=0.000000D+00 E= 5.843295D-01
MO Center= -1.4D+00, 7.6D-01, -1.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.968915 5 C s 14 6.789266 1 C s
277 -5.159837 10 C py 217 -4.901878 8 C s
44 4.797128 2 C px 304 -4.628251 11 C s
39 -4.375511 2 C s 159 4.292361 6 C s
190 -3.790125 7 C py 219 -3.572558 8 C py
Vector 145 Occ=0.000000D+00 E= 5.995964D-01
MO Center= 6.8D-01, 1.1D+00, 3.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -12.757567 7 C s 43 -12.017172 2 C s
304 12.020384 11 C s 14 11.771850 1 C s
155 -10.125216 6 C s 184 9.644931 7 C s
159 -6.748514 6 C s 213 -6.526341 8 C s
219 5.948430 8 C py 271 5.621594 10 C s
Vector 146 Occ=0.000000D+00 E= 6.066136D-01
MO Center= 4.4D-01, 4.1D-01, 2.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 6.742637 11 C s 43 5.705693 2 C s
217 5.720377 8 C s 131 5.163815 5 C px
44 4.240982 2 C px 304 -3.915009 11 C s
218 3.350769 8 C px 160 -3.248929 6 C px
132 -3.158680 5 C py 126 -2.875101 5 C s
Vector 147 Occ=0.000000D+00 E= 6.125563D-01
MO Center= 5.3D-01, 2.6D-01, 3.6D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.180841 1 C s 39 5.359657 2 C s
44 5.039660 2 C px 300 -5.018962 11 C s
242 4.938274 9 C s 184 -4.900027 7 C s
159 -4.392648 6 C s 43 -4.355504 2 C s
126 -4.305212 5 C s 155 4.249222 6 C s
Vector 148 Occ=0.000000D+00 E= 6.247541D-01
MO Center= 1.2D+00, 7.1D-01, 2.0D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 12.169250 8 C s 159 -10.207706 6 C s
43 -8.194075 2 C s 213 -6.450947 8 C s
304 6.208539 11 C s 189 -5.643080 7 C px
219 5.498853 8 C py 126 -5.131498 5 C s
160 -5.040639 6 C px 39 -4.927498 2 C s
Vector 149 Occ=0.000000D+00 E= 6.315831D-01
MO Center= 6.0D-01, 2.9D-01, 3.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.432204 1 C s 43 -12.151570 2 C s
213 -11.785512 8 C s 217 11.486260 8 C s
184 10.023502 7 C s 242 7.419780 9 C s
160 -7.162020 6 C px 450 -6.236371 21 H s
271 -5.899568 10 C s 159 -5.785910 6 C s
Vector 150 Occ=0.000000D+00 E= 6.361209D-01
MO Center= -7.4D-02, 9.8D-02, 4.0D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.167538 5 C s 10 7.037342 1 C s
155 -6.786511 6 C s 184 5.864852 7 C s
39 -5.690727 2 C s 300 4.953656 11 C s
14 3.611898 1 C s 159 -3.163259 6 C s
213 -2.901893 8 C s 276 2.853829 10 C px
Vector 151 Occ=0.000000D+00 E= 6.386445D-01
MO Center= 2.3D-01, 2.2D-02, 6.1D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.409793 1 C s 43 -14.089162 2 C s
304 -12.325808 11 C s 188 11.519766 7 C s
300 -6.598818 11 C s 39 -6.164523 2 C s
217 6.039923 8 C s 450 -5.938681 21 H s
219 -5.419507 8 C py 44 5.183241 2 C px
Vector 152 Occ=0.000000D+00 E= 6.436054D-01
MO Center= 1.2D+00, 9.3D-01, 5.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 11.336679 11 C s 190 10.458318 7 C py
159 -10.184174 6 C s 131 9.752078 5 C px
247 7.359908 9 C px 160 -7.248299 6 C px
218 -7.072069 8 C px 217 6.650158 8 C s
43 6.248830 2 C s 188 -6.197899 7 C s
Vector 153 Occ=0.000000D+00 E= 6.488641D-01
MO Center= 2.9D-01, 3.0D-01, 1.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.882229 1 C s 43 -12.666066 2 C s
159 10.981465 6 C s 217 -10.815347 8 C s
304 -9.906170 11 C s 190 -9.100203 7 C py
160 7.722854 6 C px 10 7.523626 1 C s
155 -7.428672 6 C s 213 6.927571 8 C s
Vector 154 Occ=0.000000D+00 E= 6.578580D-01
MO Center= -8.8D-01, 6.6D-01, -1.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 25.648334 1 C s 43 -17.240474 2 C s
217 9.573540 8 C s 159 -9.432440 6 C s
190 8.230408 7 C py 188 -8.138262 7 C s
44 7.705939 2 C px 10 7.289686 1 C s
304 7.307128 11 C s 160 -6.128319 6 C px
Vector 155 Occ=0.000000D+00 E= 6.711348D-01
MO Center= 1.7D+00, 9.6D-01, 2.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 -9.739461 8 C px 161 9.581023 6 C py
242 -8.054416 9 C s 188 -7.663158 7 C s
184 6.948620 7 C s 304 6.821807 11 C s
217 -6.069534 8 C s 247 5.406517 9 C px
430 5.351888 19 H s 431 5.056513 19 H s
Vector 156 Occ=0.000000D+00 E= 6.735045D-01
MO Center= 1.4D-01, 2.8D-01, -7.2D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.902135 1 C s 43 -14.132768 2 C s
217 -9.025127 8 C s 160 6.814878 6 C px
39 -6.406277 2 C s 159 5.036608 6 C s
44 4.833785 2 C px 132 4.751120 5 C py
248 4.487398 9 C py 188 -4.381613 7 C s
Vector 157 Occ=0.000000D+00 E= 6.767096D-01
MO Center= 1.4D+00, -4.7D-02, 8.4D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 20.868199 8 C s 159 -15.349469 6 C s
189 -12.905996 7 C px 219 11.305187 8 C py
14 11.240738 1 C s 248 -8.633599 9 C py
160 -7.902230 6 C px 247 7.838769 9 C px
131 7.703275 5 C px 275 -7.085414 10 C s
Vector 158 Occ=0.000000D+00 E= 6.784375D-01
MO Center= 1.2D-01, 3.0D-01, -3.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -10.854509 8 C s 213 10.647289 8 C s
159 8.339258 6 C s 39 -7.636215 2 C s
126 -6.650190 5 C s 300 -6.411823 11 C s
155 -5.079058 6 C s 189 5.025508 7 C px
218 4.505650 8 C px 185 -3.952566 7 C px
Vector 159 Occ=0.000000D+00 E= 6.924926D-01
MO Center= 9.9D-01, -1.5D-02, 7.2D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 14.443599 5 C s 188 10.138807 7 C s
242 9.617682 9 C s 248 -8.598769 9 C py
300 7.945176 11 C s 155 -7.130306 6 C s
217 6.824450 8 C s 276 -6.167534 10 C px
184 -5.821428 7 C s 160 -5.607058 6 C px
Vector 160 Occ=0.000000D+00 E= 6.943928D-01
MO Center= 6.9D-01, 5.8D-01, 1.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.503148 2 C s 14 -12.457885 1 C s
184 6.349696 7 C s 218 6.119528 8 C px
131 5.431376 5 C px 304 5.224460 11 C s
44 -4.833353 2 C px 155 -4.853654 6 C s
213 4.524886 8 C s 190 4.411623 7 C py
Vector 161 Occ=0.000000D+00 E= 7.032838D-01
MO Center= 7.8D-01, 7.3D-01, 2.3D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.041374 8 C s 155 -4.889585 6 C s
39 4.471556 2 C s 131 4.198630 5 C px
126 4.128958 5 C s 10 -3.964641 1 C s
271 -3.982755 10 C s 450 -3.895582 21 H s
300 3.258469 11 C s 103 -2.675063 4 O py
Vector 162 Occ=0.000000D+00 E= 7.088143D-01
MO Center= 9.8D-01, -1.9D-01, 3.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 16.453796 11 C s 184 -9.973323 7 C s
242 9.958722 9 C s 362 -9.923865 13 O s
271 -9.642797 10 C s 450 6.729601 21 H s
277 -6.117015 10 C py 190 -5.344564 7 C py
188 5.217839 7 C s 276 -4.659253 10 C px
Vector 163 Occ=0.000000D+00 E= 7.188052D-01
MO Center= 1.2D+00, 4.1D-02, 1.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 18.484594 8 C s 160 -15.054765 6 C px
188 14.408363 7 C s 300 -10.690202 11 C s
304 -10.601312 11 C s 213 -10.272046 8 C s
130 -9.866639 5 C s 276 -8.493802 10 C px
159 -8.213875 6 C s 218 -7.995581 8 C px
Vector 164 Occ=0.000000D+00 E= 7.252755D-01
MO Center= 4.5D-02, 1.2D-01, -9.7D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.178332 2 C s 126 4.962825 5 C s
155 -4.793346 6 C s 271 4.342636 10 C s
362 4.113137 13 O s 131 4.061318 5 C px
184 3.976614 7 C s 450 -3.258620 21 H s
10 -3.159046 1 C s 302 -2.937921 11 C py
Vector 165 Occ=0.000000D+00 E= 7.427830D-01
MO Center= -3.4D-01, 7.1D-02, 2.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.249662 1 C s 43 -8.611451 2 C s
304 -8.141706 11 C s 188 6.807072 7 C s
10 -6.536990 1 C s 271 5.756293 10 C s
242 -5.611978 9 C s 217 5.269088 8 C s
160 -4.573262 6 C px 362 4.397378 13 O s
Vector 166 Occ=0.000000D+00 E= 7.511983D-01
MO Center= 4.9D-01, -2.1D-01, -8.1D-03, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.086906 2 C s 131 6.837173 5 C px
271 -6.448861 10 C s 155 5.346982 6 C s
14 4.733034 1 C s 301 4.167331 11 C px
10 -4.020270 1 C s 44 3.999129 2 C px
242 -3.892309 9 C s 130 -3.437836 5 C s
Vector 167 Occ=0.000000D+00 E= 7.560103D-01
MO Center= 1.2D+00, -1.7D-02, 1.3D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -8.327937 2 C s 14 8.063906 1 C s
217 -6.439432 8 C s 160 5.149595 6 C px
450 5.045309 21 H s 271 -4.446448 10 C s
188 -4.310776 7 C s 130 3.609270 5 C s
39 -3.496230 2 C s 131 -3.354416 5 C px
Vector 168 Occ=0.000000D+00 E= 7.647967D-01
MO Center= 4.6D-01, -8.4D-01, 2.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 8.241366 11 C s 188 -7.770069 7 C s
302 -7.495027 11 C py 14 7.342851 1 C s
184 6.637155 7 C s 273 -5.870205 10 C py
272 -5.722714 10 C px 243 -5.154472 9 C px
43 -4.901113 2 C s 213 -4.546776 8 C s
Vector 169 Occ=0.000000D+00 E= 7.739629D-01
MO Center= -6.1D-01, 1.4D-01, 1.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 20.466762 8 C s 159 -13.776049 6 C s
10 -13.585537 1 C s 160 -12.808897 6 C px
190 9.550569 7 C py 39 9.475730 2 C s
304 8.717250 11 C s 218 -7.802592 8 C px
189 -7.502209 7 C px 219 7.343176 8 C py
Vector 170 Occ=0.000000D+00 E= 7.835092D-01
MO Center= -5.8D-01, 3.8D-01, 1.0D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 8.502996 7 C s 126 8.071470 5 C s
242 8.101379 9 C s 304 -7.615313 11 C s
271 -7.484103 10 C s 276 -5.361219 10 C px
132 -5.327819 5 C py 213 -5.197921 8 C s
190 -5.019233 7 C py 102 -3.874433 4 O px
Vector 171 Occ=0.000000D+00 E= 7.998319D-01
MO Center= 1.3D+00, 7.1D-01, 2.9D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.332700 5 C s 242 10.349414 9 C s
159 9.939033 6 C s 271 -7.779936 10 C s
304 -7.766793 11 C s 188 7.586049 7 C s
184 7.359181 7 C s 39 7.143630 2 C s
155 -7.097540 6 C s 217 -7.092128 8 C s
Vector 172 Occ=0.000000D+00 E= 8.022473D-01
MO Center= 1.1D+00, 3.2D-01, 1.7D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -10.614499 6 C s 126 10.211740 5 C s
271 -8.252635 10 C s 14 -5.952509 1 C s
188 5.901392 7 C s 184 5.630134 7 C s
247 -5.294711 9 C px 304 -5.181487 11 C s
159 5.125583 6 C s 213 -4.963613 8 C s
Vector 173 Occ=0.000000D+00 E= 8.231979D-01
MO Center= 6.4D-01, 5.7D-01, 2.1D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 17.619982 8 C s 126 13.291157 5 C s
160 -10.385134 6 C px 159 -10.271012 6 C s
101 -9.428449 4 O s 39 8.254603 2 C s
189 -7.858788 7 C px 271 -7.297274 10 C s
10 -6.580212 1 C s 14 -6.339092 1 C s
Vector 174 Occ=0.000000D+00 E= 8.416003D-01
MO Center= -5.2D-01, 1.1D-01, 7.3D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.380770 4 O s 271 -9.165177 10 C s
217 7.751517 8 C s 39 -6.083388 2 C s
160 -5.112921 6 C px 10 4.943425 1 C s
43 -4.746736 2 C s 41 4.009145 2 C py
127 3.968321 5 C px 185 3.955120 7 C px
Vector 175 Occ=0.000000D+00 E= 8.605086D-01
MO Center= -1.1D+00, 9.3D-02, 3.3D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.785015 2 C s 14 -6.543245 1 C s
10 3.772970 1 C s 300 -3.654558 11 C s
188 3.567492 7 C s 242 -3.530655 9 C s
271 3.303325 10 C s 301 -3.016986 11 C px
450 -2.786750 21 H s 40 2.699814 2 C px
Vector 176 Occ=0.000000D+00 E= 8.656516D-01
MO Center= -2.2D-01, -1.7D-01, 1.5D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 14.859738 8 C s 188 12.934093 7 C s
304 -10.632184 11 C s 160 -9.177880 6 C px
362 8.816966 13 O s 39 -8.636500 2 C s
43 -8.451513 2 C s 10 7.395460 1 C s
301 6.610611 11 C px 300 -5.365271 11 C s
Vector 177 Occ=0.000000D+00 E= 8.756097D-01
MO Center= -1.9D+00, 1.9D-03, -8.5D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.098865 2 C s 14 -5.840436 1 C s
101 -5.758828 4 O s 450 5.723539 21 H s
10 5.570486 1 C s 362 -5.311962 13 O s
131 5.140256 5 C px 40 3.483400 2 C px
104 3.429278 4 O pz 300 3.221785 11 C s
Vector 178 Occ=0.000000D+00 E= 8.889526D-01
MO Center= -9.3D-01, 2.4D-01, -3.4D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 8.697016 5 C py 272 -8.446683 10 C px
155 -7.535643 6 C s 217 7.117943 8 C s
242 5.396494 9 C s 159 -5.032641 6 C s
304 4.440795 11 C s 160 -4.258585 6 C px
10 -4.168798 1 C s 184 4.082079 7 C s
Vector 179 Occ=0.000000D+00 E= 8.919152D-01
MO Center= 3.2D-01, -3.7D-01, 2.3D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.747048 1 C s 155 4.476463 6 C s
271 4.209555 10 C s 217 -3.676197 8 C s
301 3.613184 11 C px 304 -3.617407 11 C s
333 -3.370944 12 O s 10 3.307915 1 C s
44 3.265863 2 C px 126 -3.126942 5 C s
Vector 180 Occ=0.000000D+00 E= 8.990784D-01
MO Center= 6.1D-01, 2.4D-01, 1.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 13.822696 10 C s 155 -7.790334 6 C s
300 -7.738064 11 C s 242 -5.859345 9 C s
126 5.750450 5 C s 243 5.314685 9 C px
273 -5.066731 10 C py 301 -4.949484 11 C px
131 -4.319057 5 C px 186 -3.933221 7 C py
Vector 181 Occ=0.000000D+00 E= 9.380832D-01
MO Center= 2.0D-01, 2.3D-01, 1.8D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 10.703246 8 C s 271 8.743059 10 C s
14 7.684651 1 C s 155 -7.700980 6 C s
43 -6.792519 2 C s 39 -6.480987 2 C s
128 5.688972 5 C py 160 -5.706603 6 C px
188 5.620797 7 C s 101 5.509608 4 O s
Vector 182 Occ=0.000000D+00 E= 9.560732D-01
MO Center= -8.2D-01, -7.4D-02, 5.2D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.653224 8 C s 101 -5.506940 4 O s
188 5.531389 7 C s 160 -5.255337 6 C px
131 5.137935 5 C px 272 -4.685208 10 C px
242 4.571708 9 C s 43 4.152100 2 C s
130 -3.622727 5 C s 276 -3.599414 10 C px
Vector 183 Occ=0.000000D+00 E= 9.609603D-01
MO Center= 4.5D-01, 3.3D-01, 6.2D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.756719 4 O s 242 -5.602936 9 C s
272 5.607043 10 C px 128 -5.546885 5 C py
243 5.331378 9 C px 156 -5.131393 6 C px
214 -4.786379 8 C px 304 -4.687465 11 C s
14 4.631353 1 C s 127 4.651109 5 C px
Vector 184 Occ=0.000000D+00 E= 9.680031D-01
MO Center= -4.7D-01, 5.6D-01, 2.5D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.848043 5 C s 273 -7.550050 10 C py
127 6.630861 5 C px 271 -6.386967 10 C s
128 -4.825884 5 C py 272 4.717745 10 C px
362 -4.327672 13 O s 188 3.999442 7 C s
450 3.290146 21 H s 304 -3.079948 11 C s
Vector 185 Occ=0.000000D+00 E= 9.830499D-01
MO Center= 7.3D-01, 2.2D-01, 2.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.644482 5 C s 242 -6.597490 9 C s
272 5.583147 10 C px 213 4.478753 8 C s
217 4.105945 8 C s 101 -3.925122 4 O s
188 3.896562 7 C s 243 3.872145 9 C px
214 -3.166492 8 C px 302 3.154683 11 C py
Vector 186 Occ=0.000000D+00 E= 9.858016D-01
MO Center= -3.6D-01, 6.6D-01, 8.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.930306 5 C s 43 -7.149426 2 C s
242 -6.360201 9 C s 14 5.976821 1 C s
272 5.898009 10 C px 128 -5.584187 5 C py
271 -5.426384 10 C s 156 -4.529776 6 C px
217 4.485613 8 C s 159 -3.987573 6 C s
Vector 187 Occ=0.000000D+00 E= 1.015013D+00
MO Center= 8.2D-02, -4.5D-01, 1.6D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 10.859408 10 C px 128 -6.782099 5 C py
188 6.495648 7 C s 126 6.423664 5 C s
301 -6.427094 11 C px 101 -5.939531 4 O s
362 -5.521037 13 O s 243 5.384084 9 C px
242 -5.230602 9 C s 217 5.162255 8 C s
Vector 188 Occ=0.000000D+00 E= 1.026585D+00
MO Center= -1.3D+00, 3.2D-01, 1.9D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.453541 2 C s 14 -6.459083 1 C s
39 5.634603 2 C s 126 5.567950 5 C s
272 5.372424 10 C px 242 -5.112210 9 C s
101 -4.671173 4 O s 128 -3.955261 5 C py
159 3.802566 6 C s 217 -3.745550 8 C s
Vector 189 Occ=0.000000D+00 E= 1.028230D+00
MO Center= 5.6D-01, -2.9D-01, 2.3D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.394612 7 C s 300 5.688933 11 C s
14 -4.835757 1 C s 271 -4.752632 10 C s
213 -3.907274 8 C s 43 3.764263 2 C s
273 3.678867 10 C py 186 -3.633362 7 C py
155 -3.479219 6 C s 214 3.383501 8 C px
Vector 190 Occ=0.000000D+00 E= 1.033597D+00
MO Center= -1.4D-01, -2.6D-01, 3.7D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 12.992741 10 C s 184 -10.874217 7 C s
213 7.841093 8 C s 155 7.743650 6 C s
242 -7.010619 9 C s 300 -6.263484 11 C s
304 -5.659316 11 C s 43 -5.503701 2 C s
186 5.436984 7 C py 126 -5.291648 5 C s
Vector 191 Occ=0.000000D+00 E= 1.036886D+00
MO Center= -1.6D-01, 3.2D-01, -8.1D-03, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 12.153924 5 C s 272 8.981493 10 C px
128 -8.065351 5 C py 271 -7.022435 10 C s
273 -7.010277 10 C py 242 -5.169555 9 C s
155 3.869641 6 C s 301 -2.951350 11 C px
244 2.892152 9 C py 101 -2.712608 4 O s
Vector 192 Occ=0.000000D+00 E= 1.063579D+00
MO Center= 7.2D-01, 2.6D-01, 4.3D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.856445 5 C s 39 3.095182 2 C s
155 -2.723383 6 C s 97 -2.443076 4 O s
131 1.975010 5 C px 271 -1.940377 10 C s
273 -1.883310 10 C py 129 -1.873361 5 C pz
158 1.699714 6 C pz 157 1.509934 6 C py
Vector 193 Occ=0.000000D+00 E= 1.067180D+00
MO Center= 8.4D-01, -5.5D-01, 7.0D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 -5.158347 11 C s 271 5.083236 10 C s
101 -4.350227 4 O s 126 4.103875 5 C s
217 3.933023 8 C s 333 2.817332 12 O s
188 2.335725 7 C s 362 2.193278 13 O s
39 2.178342 2 C s 159 -2.178790 6 C s
Vector 194 Occ=0.000000D+00 E= 1.081459D+00
MO Center= -9.1D-01, -1.8D-01, 1.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 5.750308 5 C px 272 -3.730153 10 C px
213 3.604419 8 C s 155 2.916094 6 C s
44 2.763234 2 C px 12 2.614614 1 C py
271 -2.615261 10 C s 40 2.468452 2 C px
39 2.427766 2 C s 103 -2.429216 4 O py
Vector 195 Occ=0.000000D+00 E= 1.089614D+00
MO Center= 7.9D-01, 2.6D-01, 2.3D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.150907 1 C s 43 -8.098531 2 C s
271 -6.116576 10 C s 304 -4.767051 11 C s
242 4.479701 9 C s 44 4.357381 2 C px
126 4.359729 5 C s 358 -3.758482 13 O s
217 3.612706 8 C s 155 3.354041 6 C s
Vector 196 Occ=0.000000D+00 E= 1.094885D+00
MO Center= 2.8D-01, -8.3D-01, -2.7D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -13.174087 9 C s 217 13.077665 8 C s
300 9.860812 11 C s 159 -9.569271 6 C s
272 7.519014 10 C px 160 -6.416658 6 C px
189 -5.899780 7 C px 14 -5.232734 1 C s
273 5.057536 10 C py 184 -4.803295 7 C s
Vector 197 Occ=0.000000D+00 E= 1.101343D+00
MO Center= 4.2D-01, 6.7D-01, -1.2D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.217519 5 C s 155 -8.864125 6 C s
184 6.891323 7 C s 271 -5.957640 10 C s
213 -5.631638 8 C s 43 -5.165375 2 C s
14 4.836361 1 C s 217 4.730381 8 C s
127 3.581586 5 C px 157 3.487111 6 C py
Vector 198 Occ=0.000000D+00 E= 1.110634D+00
MO Center= -4.2D-01, 7.9D-01, -2.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.509352 5 C s 271 -5.207254 10 C s
72 -4.766383 3 O s 217 -4.749915 8 C s
159 3.774391 6 C s 14 3.372171 1 C s
184 3.382954 7 C s 44 3.021574 2 C px
189 3.004374 7 C px 242 2.569159 9 C s
Vector 199 Occ=0.000000D+00 E= 1.117973D+00
MO Center= -1.2D+00, 7.3D-01, -5.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.186469 5 C s 273 -5.106495 10 C py
217 -4.915922 8 C s 127 4.663092 5 C px
72 4.595346 3 O s 159 4.496631 6 C s
304 -4.252583 11 C s 39 -3.761099 2 C s
188 3.536533 7 C s 189 3.270231 7 C px
Vector 200 Occ=0.000000D+00 E= 1.122439D+00
MO Center= 1.3D-01, 3.5D-01, 2.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 14.803131 5 C s 273 -9.745040 10 C py
271 -9.446660 10 C s 127 9.155341 5 C px
300 -8.267904 11 C s 43 -7.974316 2 C s
155 -7.595657 6 C s 14 6.775394 1 C s
157 4.595752 6 C py 184 3.329235 7 C s
Vector 201 Occ=0.000000D+00 E= 1.135037D+00
MO Center= -9.0D-02, 2.2D-01, 4.9D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -22.486830 9 C s 213 21.529588 8 C s
184 -19.721177 7 C s 155 18.231912 6 C s
271 14.294357 10 C s 126 -10.380990 5 C s
214 -10.291424 8 C px 186 8.592695 7 C py
244 -8.527230 9 C py 127 -8.018245 5 C px
Vector 202 Occ=0.000000D+00 E= 1.143841D+00
MO Center= -5.7D-01, 9.2D-01, -3.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.828939 7 C s 155 -7.631773 6 C s
10 -6.422595 1 C s 126 6.434276 5 C s
213 -5.724529 8 C s 271 -5.719892 10 C s
188 5.065667 7 C s 242 4.932657 9 C s
304 -4.173231 11 C s 43 3.880750 2 C s
Vector 203 Occ=0.000000D+00 E= 1.147866D+00
MO Center= -9.0D-02, -1.2D+00, -8.5D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -13.562118 7 C s 155 13.386938 6 C s
242 -13.122494 9 C s 213 12.799666 8 C s
271 6.490070 10 C s 214 -6.144058 8 C px
186 5.818781 7 C py 126 -5.503961 5 C s
272 5.085107 10 C px 244 -4.359149 9 C py
Vector 204 Occ=0.000000D+00 E= 1.153122D+00
MO Center= -2.8D-01, -8.2D-01, 6.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 10.043799 13 O s 217 8.988754 8 C s
304 8.682849 11 C s 159 -8.461098 6 C s
272 -5.946650 10 C px 126 -5.596774 5 C s
271 5.530889 10 C s 128 4.825852 5 C py
189 -4.725097 7 C px 275 -4.429526 10 C s
Vector 205 Occ=0.000000D+00 E= 1.164925D+00
MO Center= 3.2D-01, -3.2D-01, -1.4D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 13.191022 11 C s 155 -10.228513 6 C s
213 -10.233635 8 C s 271 -7.926193 10 C s
242 6.689614 9 C s 126 5.108235 5 C s
214 4.991610 8 C px 184 4.926323 7 C s
43 4.899952 2 C s 358 -4.662092 13 O s
Vector 206 Occ=0.000000D+00 E= 1.172651D+00
MO Center= -1.4D+00, 4.9D-01, -1.5D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.095772 5 C s 242 11.734026 9 C s
213 -10.195456 8 C s 155 -9.881119 6 C s
217 7.675149 8 C s 271 -5.594812 10 C s
39 5.536638 2 C s 160 -5.204523 6 C px
244 4.942339 9 C py 159 -4.594586 6 C s
Vector 207 Occ=0.000000D+00 E= 1.176568D+00
MO Center= 2.1D-01, -1.8D+00, -1.3D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 8.726015 6 C s 184 -6.576502 7 C s
333 -6.225063 12 O s 271 6.131285 10 C s
213 5.741839 8 C s 305 5.328666 11 C px
217 5.269521 8 C s 362 4.916675 13 O s
242 -4.345568 9 C s 159 -4.138805 6 C s
Vector 208 Occ=0.000000D+00 E= 1.191355D+00
MO Center= -5.3D-01, -4.0D-01, -1.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 14.080539 6 C s 126 -11.856521 5 C s
213 11.303875 8 C s 242 -10.671077 9 C s
184 -10.014641 7 C s 271 8.699521 10 C s
157 -6.322372 6 C py 188 -6.052975 7 C s
186 5.991370 7 C py 214 -4.793207 8 C px
Vector 209 Occ=0.000000D+00 E= 1.198014D+00
MO Center= 3.5D-01, -9.8D-01, -2.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -23.294835 9 C s 155 21.374274 6 C s
184 -18.253704 7 C s 271 15.942160 10 C s
213 13.669378 8 C s 126 -10.768442 5 C s
127 -8.844052 5 C px 272 8.874426 10 C px
243 7.832129 9 C px 304 -7.495514 11 C s
Vector 210 Occ=0.000000D+00 E= 1.202014D+00
MO Center= 7.4D-01, -3.0D-01, 3.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.034430 8 C s 271 -5.379359 10 C s
184 4.394682 7 C s 242 4.290668 9 C s
156 -3.778367 6 C px 243 -3.463113 9 C px
238 -3.360417 9 C s 215 -3.046825 8 C py
155 -2.686026 6 C s 273 -2.581166 10 C py
Vector 211 Occ=0.000000D+00 E= 1.209607D+00
MO Center= 3.4D-02, -1.9D-01, -8.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -11.017580 9 C s 155 10.018783 6 C s
271 -6.556814 10 C s 272 6.345995 10 C px
128 -5.308333 5 C py 39 -5.043750 2 C s
304 -4.770697 11 C s 14 -4.679699 1 C s
43 4.269128 2 C s 247 -3.646177 9 C px
Vector 212 Occ=0.000000D+00 E= 1.222599D+00
MO Center= -1.5D+00, 7.4D-01, -2.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.030711 1 C s 43 -12.804174 2 C s
217 8.234274 8 C s 184 6.365658 7 C s
271 -6.366224 10 C s 126 4.433178 5 C s
128 -4.423766 5 C py 159 -4.403571 6 C s
10 4.283140 1 C s 39 4.207258 2 C s
Vector 213 Occ=0.000000D+00 E= 1.228066D+00
MO Center= 5.8D-01, 4.9D-01, 1.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 24.859661 5 C s 213 -24.417188 8 C s
184 19.064681 7 C s 273 -10.866141 10 C py
242 10.086921 9 C s 271 -9.354844 10 C s
214 8.914887 8 C px 186 -8.628929 7 C py
244 8.296736 9 C py 155 -6.864160 6 C s
Vector 214 Occ=0.000000D+00 E= 1.237143D+00
MO Center= -7.6D-01, 7.8D-01, 1.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.673087 5 C s 14 9.537409 1 C s
213 -9.532144 8 C s 242 7.605151 9 C s
300 -7.278895 11 C s 273 -5.514137 10 C py
43 -5.386211 2 C s 127 4.492908 5 C px
217 4.201567 8 C s 44 3.948195 2 C px
Vector 215 Occ=0.000000D+00 E= 1.237792D+00
MO Center= -1.4D-01, 1.0D-03, -1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 24.574245 10 C s 184 -19.731745 7 C s
155 17.325512 6 C s 213 16.572421 8 C s
126 -15.930881 5 C s 242 -13.418876 9 C s
214 -7.782649 8 C px 300 -6.744940 11 C s
127 -5.979027 5 C px 186 6.005688 7 C py
Vector 216 Occ=0.000000D+00 E= 1.253946D+00
MO Center= -2.3D-01, 3.1D-01, -1.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 17.275745 5 C s 273 -14.306790 10 C py
300 -11.969812 11 C s 155 -10.750395 6 C s
213 -9.437828 8 C s 127 8.969752 5 C px
184 8.435109 7 C s 242 8.104843 9 C s
271 -7.624554 10 C s 39 -7.327863 2 C s
Vector 217 Occ=0.000000D+00 E= 1.272946D+00
MO Center= -1.9D-01, 2.3D-02, 2.8D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -6.506574 8 C s 213 6.055508 8 C s
126 5.410057 5 C s 159 4.824677 6 C s
450 -4.516732 21 H s 156 -4.333002 6 C px
128 -4.053492 5 C py 185 -3.367253 7 C px
300 -3.331464 11 C s 190 -3.140984 7 C py
Vector 218 Occ=0.000000D+00 E= 1.274390D+00
MO Center= 3.4D-01, 5.3D-01, 1.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 10.497409 7 C s 155 -7.526730 6 C s
14 6.873437 1 C s 271 -6.534547 10 C s
188 -6.363193 7 C s 10 6.225388 1 C s
126 -5.440853 5 C s 304 4.598403 11 C s
156 -4.308594 6 C px 300 3.977468 11 C s
Vector 219 Occ=0.000000D+00 E= 1.288348D+00
MO Center= 2.8D-01, 4.9D-01, -6.1D-03, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.541716 1 C s 242 7.747108 9 C s
217 -5.452058 8 C s 44 5.136839 2 C px
43 -5.049474 2 C s 155 -4.699088 6 C s
215 4.604037 8 C py 185 -4.094116 7 C px
159 3.878033 6 C s 127 3.361372 5 C px
Vector 220 Occ=0.000000D+00 E= 1.299565D+00
MO Center= 1.5D-01, -3.3D-01, 1.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 14.848648 7 C s 304 -12.447541 11 C s
271 10.168134 10 C s 184 -8.688464 7 C s
277 -6.970698 10 C py 128 6.421666 5 C py
246 -6.000468 9 C s 219 -5.934284 8 C py
215 5.861414 8 C py 130 -5.556244 5 C s
Vector 221 Occ=0.000000D+00 E= 1.305798D+00
MO Center= 7.0D-01, 2.9D-01, 7.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 11.383245 5 C s 271 -11.105384 10 C s
39 -8.256964 2 C s 213 -8.258142 8 C s
215 6.949776 8 C py 244 6.907625 9 C py
242 6.701271 9 C s 272 5.499507 10 C px
185 -5.467317 7 C px 273 -5.145488 10 C py
Vector 222 Occ=0.000000D+00 E= 1.320865D+00
MO Center= 6.4D-01, -4.9D-01, 1.3D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 18.635840 5 C s 271 -15.098468 10 C s
300 -14.651489 11 C s 242 9.528961 9 C s
217 -9.006525 8 C s 159 8.942905 6 C s
273 -7.450499 10 C py 14 -7.298461 1 C s
188 6.539071 7 C s 329 5.980952 12 O s
Vector 223 Occ=0.000000D+00 E= 1.326356D+00
MO Center= 6.7D-01, 4.9D-01, 2.4D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 16.592474 5 C s 271 -7.070989 10 C s
217 -6.632123 8 C s 128 -4.636083 5 C py
10 -4.580479 1 C s 101 -4.503682 4 O s
159 4.511265 6 C s 329 -3.976892 12 O s
273 -3.876679 10 C py 122 -3.755631 5 C s
Vector 224 Occ=0.000000D+00 E= 1.336293D+00
MO Center= 9.2D-01, 6.1D-01, 2.9D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 10.875049 6 C s 184 -9.562140 7 C s
213 7.560344 8 C s 43 -6.532823 2 C s
14 6.113282 1 C s 128 -4.913915 5 C py
39 -4.870149 2 C s 127 -3.830871 5 C px
186 3.719694 7 C py 68 2.970920 3 O s
Vector 225 Occ=0.000000D+00 E= 1.340091D+00
MO Center= 4.4D-02, 3.1D-01, 1.9D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -18.361544 10 C s 126 17.030725 5 C s
184 16.563538 7 C s 127 15.742330 5 C px
155 -12.754857 6 C s 213 -12.566906 8 C s
273 -12.439160 10 C py 39 8.511101 2 C s
97 7.865132 4 O s 156 -7.475651 6 C px
Vector 226 Occ=0.000000D+00 E= 1.355406D+00
MO Center= -1.0D+00, 5.9D-01, -4.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 8.608384 10 C s 39 -5.318348 2 C s
304 -4.764851 11 C s 127 -4.434180 5 C px
126 -4.379350 5 C s 131 -3.961462 5 C px
159 3.848710 6 C s 217 -3.766160 8 C s
215 3.098980 8 C py 185 -2.976663 7 C px
Vector 227 Occ=0.000000D+00 E= 1.358683D+00
MO Center= 1.0D+00, 5.4D-01, 1.7D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.217809 7 C s 188 -5.277143 7 C s
304 4.738263 11 C s 213 4.509746 8 C s
242 -4.453931 9 C s 244 -4.043650 9 C py
156 -3.946988 6 C px 97 -3.775326 4 O s
215 -3.377532 8 C py 217 -3.353858 8 C s
Vector 228 Occ=0.000000D+00 E= 1.366406D+00
MO Center= 1.2D+00, 5.2D-01, 3.3D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -11.502241 9 C s 213 11.305573 8 C s
155 -7.657517 6 C s 14 -5.828515 1 C s
10 -5.107883 1 C s 43 4.621219 2 C s
39 -4.496826 2 C s 244 -4.417318 9 C py
300 4.261537 11 C s 101 3.986940 4 O s
Vector 229 Occ=0.000000D+00 E= 1.374650D+00
MO Center= 7.4D-01, 4.5D-01, 1.3D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 10.583634 10 C s 155 -6.560640 6 C s
39 5.316513 2 C s 300 -4.992374 11 C s
156 -4.284717 6 C px 185 -3.955525 7 C px
242 -3.509773 9 C s 184 3.458848 7 C s
101 -3.441219 4 O s 217 -3.394924 8 C s
Vector 230 Occ=0.000000D+00 E= 1.384196D+00
MO Center= 8.0D-01, 1.5D-01, 1.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -10.680882 7 C s 215 -10.178553 8 C py
185 10.077390 7 C px 156 9.833279 6 C px
213 9.630459 8 C s 273 8.351856 10 C py
244 -8.309430 9 C py 217 7.768035 8 C s
242 -7.730662 9 C s 128 6.900884 5 C py
Vector 231 Occ=0.000000D+00 E= 1.400872D+00
MO Center= 4.1D-01, 1.6D-01, 1.3D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 19.592949 10 C s 242 -15.472766 9 C s
155 -11.970578 6 C s 126 7.784714 5 C s
217 -6.644994 8 C s 273 6.608490 10 C py
243 6.536316 9 C px 101 -5.584023 4 O s
188 -5.480924 7 C s 272 5.288712 10 C px
Vector 232 Occ=0.000000D+00 E= 1.409987D+00
MO Center= 2.3D-01, -5.6D-02, 1.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.696387 7 C s 39 -7.009547 2 C s
128 -4.829186 5 C py 272 4.424480 10 C px
188 -4.017562 7 C s 14 3.967336 1 C s
271 3.824220 10 C s 248 3.465817 9 C py
97 -3.300864 4 O s 300 -3.224360 11 C s
Vector 233 Occ=0.000000D+00 E= 1.417400D+00
MO Center= -6.5D-01, 9.7D-01, -5.2D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 12.792485 8 C s 155 12.370283 6 C s
242 -10.970534 9 C s 39 9.178754 2 C s
184 -7.032942 7 C s 186 6.339351 7 C py
128 -6.160098 5 C py 272 5.533111 10 C px
157 -5.218401 6 C py 43 -4.928167 2 C s
Vector 234 Occ=0.000000D+00 E= 1.424794D+00
MO Center= 1.0D-01, -2.5D-02, 4.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 12.769624 8 C s 126 11.764273 5 C s
242 -11.364687 9 C s 184 -10.580148 7 C s
214 -5.508200 8 C px 272 3.853742 10 C px
39 -3.587641 2 C s 273 -3.499020 10 C py
127 3.398761 5 C px 186 3.252365 7 C py
Vector 235 Occ=0.000000D+00 E= 1.431460D+00
MO Center= -1.5D+00, 7.6D-01, 9.4D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.160545 8 C s 272 -5.710993 10 C px
10 5.647054 1 C s 271 -5.610862 10 C s
14 5.353995 1 C s 126 3.933090 5 C s
243 -3.421990 9 C px 358 3.350019 13 O s
6 -3.080764 1 C s 97 -3.088384 4 O s
Vector 236 Occ=0.000000D+00 E= 1.434220D+00
MO Center= -1.3D+00, 4.8D-01, 2.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 10.276340 8 C s 184 -8.514346 7 C s
271 -7.364888 10 C s 273 -5.946277 10 C py
217 -5.660982 8 C s 127 5.187366 5 C px
128 -4.701427 5 C py 97 4.289683 4 O s
215 4.098205 8 C py 186 4.034995 7 C py
Vector 237 Occ=0.000000D+00 E= 1.443228D+00
MO Center= 6.3D-01, 4.5D-01, 1.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.498098 6 C s 184 -7.470957 7 C s
242 -5.894826 9 C s 218 -5.780481 8 C px
43 -5.313206 2 C s 185 5.270305 7 C px
156 5.159374 6 C px 14 4.183690 1 C s
213 -3.629409 8 C s 430 3.520801 19 H s
Vector 238 Occ=0.000000D+00 E= 1.452498D+00
MO Center= -5.5D-01, 2.8D-01, 1.7D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 11.769368 8 C s 242 -9.583659 9 C s
39 -8.256159 2 C s 43 -7.908177 2 C s
14 7.756551 1 C s 300 -7.376638 11 C s
271 6.968281 10 C s 159 -6.660892 6 C s
213 6.364237 8 C s 272 6.154276 10 C px
Vector 239 Occ=0.000000D+00 E= 1.457832D+00
MO Center= -1.2D+00, 6.7D-01, 7.5D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -7.293033 9 C s 39 7.236952 2 C s
43 7.145164 2 C s 14 -5.868996 1 C s
300 -5.741232 11 C s 272 5.657146 10 C px
10 -4.711230 1 C s 127 4.148769 5 C px
68 3.741564 3 O s 128 -3.638387 5 C py
Vector 240 Occ=0.000000D+00 E= 1.469402D+00
MO Center= -1.6D+00, 7.9D-01, -8.4D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.466740 3 O s 271 6.203662 10 C s
40 -4.447865 2 C px 6 -4.314899 1 C s
10 3.969870 1 C s 304 3.928492 11 C s
215 -3.511686 8 C py 29 -3.485012 1 C dzz
27 -3.353409 1 C dyy 14 -3.255394 1 C s
Vector 241 Occ=0.000000D+00 E= 1.482441D+00
MO Center= 2.6D-01, 3.3D-01, 1.8D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -7.689621 9 C s 128 7.211555 5 C py
271 7.030407 10 C s 184 6.204234 7 C s
126 5.956978 5 C s 39 5.911482 2 C s
215 -5.352251 8 C py 156 4.723799 6 C px
157 4.558243 6 C py 185 4.333543 7 C px
Vector 242 Occ=0.000000D+00 E= 1.517111D+00
MO Center= 5.0D-01, 6.0D-01, 2.7D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 29.794888 5 C s 271 -26.020681 10 C s
155 -23.885694 6 C s 242 14.875892 9 C s
184 12.848861 7 C s 213 -10.561810 8 C s
159 8.565783 6 C s 304 -8.598849 11 C s
188 8.510622 7 C s 190 -7.714785 7 C py
Vector 243 Occ=0.000000D+00 E= 1.520282D+00
MO Center= -3.1D-02, 8.6D-01, -3.7D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 14.512778 5 C s 39 12.301910 2 C s
271 -11.969136 10 C s 300 11.266105 11 C s
14 -9.754700 1 C s 155 -9.419383 6 C s
101 -7.445155 4 O s 184 7.411784 7 C s
242 7.068159 9 C s 43 6.685015 2 C s
Vector 244 Occ=0.000000D+00 E= 1.523727D+00
MO Center= 9.5D-01, 1.1D+00, 3.1D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 10.923659 7 C s 213 -9.913344 8 C s
155 -8.475900 6 C s 272 6.390978 10 C px
126 5.733598 5 C s 43 -5.659346 2 C s
128 -4.918866 5 C py 304 3.972077 11 C s
131 -3.764385 5 C px 190 3.465738 7 C py
Vector 245 Occ=0.000000D+00 E= 1.544790D+00
MO Center= 2.3D-01, -3.2D-01, 6.4D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 19.302742 5 C s 271 -12.153783 10 C s
300 9.663714 11 C s 128 -7.434656 5 C py
273 -7.426873 10 C py 272 6.745882 10 C px
362 -6.671405 13 O s 301 -5.389818 11 C px
329 5.388557 12 O s 10 -5.338270 1 C s
Vector 246 Occ=0.000000D+00 E= 1.553226D+00
MO Center= -1.2D-01, -9.3D-02, -1.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 21.288122 5 C s 271 -19.080201 10 C s
242 16.484149 9 C s 155 -11.847272 6 C s
213 -11.553102 8 C s 127 11.050182 5 C px
273 -10.997227 10 C py 184 10.553390 7 C s
10 8.134967 1 C s 300 4.974474 11 C s
Vector 247 Occ=0.000000D+00 E= 1.560348D+00
MO Center= -1.1D-01, 7.6D-01, 4.8D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.515108 5 C s 188 9.526732 7 C s
271 -8.668738 10 C s 14 -8.463838 1 C s
272 8.289646 10 C px 10 -7.852300 1 C s
304 -7.865638 11 C s 39 7.460639 2 C s
184 -5.917357 7 C s 43 5.599293 2 C s
Vector 248 Occ=0.000000D+00 E= 1.564135D+00
MO Center= -1.2D+00, 3.4D-01, 4.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.199771 1 C s 43 -10.213177 2 C s
217 10.163530 8 C s 155 9.879752 6 C s
272 9.092056 10 C px 128 -8.366850 5 C py
160 -6.329644 6 C px 159 -5.962401 6 C s
271 -4.367343 10 C s 131 4.339868 5 C px
Vector 249 Occ=0.000000D+00 E= 1.587569D+00
MO Center= 4.9D-01, -4.1D-01, 1.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 15.855975 8 C s 242 15.857783 9 C s
213 -11.342328 8 C s 159 -10.969893 6 C s
273 10.993888 10 C py 160 -9.839562 6 C px
184 8.727955 7 C s 128 7.518166 5 C py
14 -7.332458 1 C s 272 -7.130687 10 C px
Vector 250 Occ=0.000000D+00 E= 1.605596D+00
MO Center= -1.1D+00, 8.9D-02, 6.7D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 13.495241 10 C px 128 -11.760722 5 C py
126 10.562381 5 C s 14 -7.951724 1 C s
39 -7.852892 2 C s 242 -7.858504 9 C s
273 -7.232329 10 C py 271 -6.736037 10 C s
243 6.349678 9 C px 217 -6.197601 8 C s
Vector 251 Occ=0.000000D+00 E= 1.632927D+00
MO Center= -5.4D-01, -3.6D-01, -1.7D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 18.257254 6 C s 126 -14.931464 5 C s
184 -12.972956 7 C s 242 -12.639597 9 C s
213 10.872331 8 C s 271 8.774314 10 C s
127 -8.328910 5 C px 10 8.178103 1 C s
97 -7.767495 4 O s 273 6.487074 10 C py
Vector 252 Occ=0.000000D+00 E= 1.644483D+00
MO Center= 5.1D-01, -9.4D-01, -1.3D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 7.047366 10 C s 300 -5.789638 11 C s
10 -5.010515 1 C s 242 -4.048468 9 C s
213 3.766115 8 C s 329 -3.362670 12 O s
101 3.146212 4 O s 14 3.121865 1 C s
40 -3.044039 2 C px 126 -2.962313 5 C s
Vector 253 Occ=0.000000D+00 E= 1.656643D+00
MO Center= 7.0D-01, -9.1D-01, -5.7D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 9.630942 10 C px 271 8.004763 10 C s
128 -7.726998 5 C py 242 -7.621802 9 C s
243 7.009864 9 C px 155 6.286280 6 C s
126 -5.462822 5 C s 300 -4.989512 11 C s
97 -4.920093 4 O s 39 -4.809601 2 C s
Vector 254 Occ=0.000000D+00 E= 1.674828D+00
MO Center= 5.5D-01, 4.2D-01, 1.7D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 12.031544 5 C s 271 -9.957426 10 C s
272 7.179274 10 C px 128 -5.215581 5 C py
302 4.978206 11 C py 39 3.758045 2 C s
10 -3.424776 1 C s 101 -3.202187 4 O s
184 3.088272 7 C s 242 -3.034832 9 C s
Vector 255 Occ=0.000000D+00 E= 1.692247D+00
MO Center= 7.7D-01, 5.1D-01, 2.7D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
273 7.390253 10 C py 126 -5.639067 5 C s
271 5.515962 10 C s 14 -5.475396 1 C s
43 5.137790 2 C s 128 5.066992 5 C py
127 -4.953704 5 C px 156 4.545232 6 C px
300 4.080543 11 C s 213 3.055072 8 C s
Vector 256 Occ=0.000000D+00 E= 1.712224D+00
MO Center= -9.3D-01, 4.5D-01, -6.2D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.674244 2 C s 101 -6.848761 4 O s
10 -5.271587 1 C s 126 4.836052 5 C s
35 -4.687145 2 C s 304 -4.628563 11 C s
6 4.518731 1 C s 188 4.149223 7 C s
127 -4.115619 5 C px 58 -3.687265 2 C dzz
Vector 257 Occ=0.000000D+00 E= 1.731141D+00
MO Center= -6.5D-01, 1.5D-01, 1.8D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 12.552608 5 C s 271 -8.779409 10 C s
217 7.036615 8 C s 184 6.598417 7 C s
155 -6.259966 6 C s 160 -6.203442 6 C px
39 5.956579 2 C s 242 5.471932 9 C s
188 5.281998 7 C s 213 -4.439574 8 C s
Vector 258 Occ=0.000000D+00 E= 1.770113D+00
MO Center= 6.2D-01, 6.0D-01, 2.1D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.035243 2 C s 127 -6.031757 5 C px
273 4.913770 10 C py 101 -4.857188 4 O s
97 -4.443782 4 O s 155 3.730665 6 C s
14 -3.560870 1 C s 43 3.532181 2 C s
300 3.050903 11 C s 98 -2.795453 4 O px
Vector 259 Occ=0.000000D+00 E= 1.785725D+00
MO Center= -6.5D-01, -1.8D-01, -1.0D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 4.179739 10 C s 155 3.086577 6 C s
43 -2.777816 2 C s 128 2.256979 5 C py
213 2.042708 8 C s 10 2.019972 1 C s
101 -2.009626 4 O s 169 -2.010300 6 C dxx
304 -1.735253 11 C s 14 1.651139 1 C s
Vector 260 Occ=0.000000D+00 E= 1.828288D+00
MO Center= -9.7D-01, 6.7D-01, -3.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 5.791503 9 C s 272 -4.928049 10 C px
128 3.752688 5 C py 271 -3.745238 10 C s
126 3.153707 5 C s 243 -2.780972 9 C px
39 -2.704533 2 C s 301 2.424224 11 C px
14 2.359829 1 C s 43 -2.309268 2 C s
Vector 261 Occ=0.000000D+00 E= 1.856907D+00
MO Center= -2.6D-01, -1.0D+00, -1.5D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.636807 5 C s 155 -5.094468 6 C s
128 4.677644 5 C py 217 4.157273 8 C s
157 3.386477 6 C py 39 3.028159 2 C s
159 -2.965915 6 C s 300 2.854554 11 C s
362 -2.699094 13 O s 14 -2.622130 1 C s
Vector 262 Occ=0.000000D+00 E= 1.891349D+00
MO Center= -5.4D-01, -3.3D-01, -2.6D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.333945 4 O s 217 5.318643 8 C s
126 -4.921637 5 C s 271 3.935284 10 C s
160 -3.896633 6 C px 450 -3.778377 21 H s
188 3.519468 7 C s 362 3.487423 13 O s
300 -3.336631 11 C s 304 -2.977695 11 C s
Vector 263 Occ=0.000000D+00 E= 1.925252D+00
MO Center= 1.4D+00, 1.5D-01, 2.3D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 7.257540 10 C px 126 6.622508 5 C s
128 -6.250816 5 C py 271 -4.843835 10 C s
273 -4.834568 10 C py 185 -4.261908 7 C px
156 -4.123407 6 C px 243 3.861479 9 C px
242 -3.833048 9 C s 127 3.590083 5 C px
Vector 264 Occ=0.000000D+00 E= 1.956017D+00
MO Center= 7.5D-01, -3.2D-01, -6.4D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 4.990609 9 C s 215 3.551064 8 C py
273 -3.301357 10 C py 185 -3.199277 7 C px
228 2.994406 8 C dxy 244 2.370237 9 C py
155 -2.332732 6 C s 317 -2.336184 11 C dyy
314 -2.318406 11 C dxx 213 -2.279105 8 C s
Vector 265 Occ=0.000000D+00 E= 1.982845D+00
MO Center= 1.3D+00, -5.9D-01, 1.1D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 8.520635 9 C s 213 -6.054748 8 C s
271 -5.516668 10 C s 257 5.427792 9 C dxy
286 4.084674 10 C dxy 273 -3.648479 10 C py
228 3.328506 8 C dxy 244 3.261586 9 C py
126 3.156574 5 C s 214 2.767058 8 C px
Vector 266 Occ=0.000000D+00 E= 2.025153D+00
MO Center= 1.5D+00, 1.3D+00, 4.4D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 12.989189 7 C s 155 -10.202244 6 C s
213 -10.140209 8 C s 242 8.094091 9 C s
199 -5.854499 7 C dxy 214 5.122951 8 C px
127 5.057124 5 C px 170 -4.968795 6 C dxy
272 -4.709196 10 C px 156 -4.663092 6 C px
Vector 267 Occ=0.000000D+00 E= 2.037392D+00
MO Center= 1.8D+00, -1.7D-01, 1.5D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 4.559897 8 C s 213 3.247986 8 C s
286 3.249472 10 C dxy 256 -2.680477 9 C dxx
159 -2.468307 6 C s 257 2.313486 9 C dxy
170 -2.160828 6 C dxy 155 -2.112461 6 C s
230 2.082160 8 C dyy 160 -1.997687 6 C px
Vector 268 Occ=0.000000D+00 E= 2.044919D+00
MO Center= -1.3D+00, 8.8D-01, -2.5D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.751481 6 C s 128 -5.122569 5 C py
242 -4.665111 9 C s 213 4.011675 8 C s
272 3.786055 10 C px 126 -3.474083 5 C s
157 -3.253285 6 C py 184 -3.193074 7 C s
217 -3.145355 8 C s 304 -2.996897 11 C s
Vector 269 Occ=0.000000D+00 E= 2.075978D+00
MO Center= -9.9D-01, -1.7D-01, -2.3D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 2.305496 10 C s 213 2.133350 8 C s
285 2.112453 10 C dxx 242 -1.818340 9 C s
143 -1.791595 5 C dyy 184 -1.722453 7 C s
362 -1.625163 13 O s 128 1.416896 5 C py
101 1.369361 4 O s 316 1.354225 11 C dxz
Vector 270 Occ=0.000000D+00 E= 2.092535D+00
MO Center= 3.9D-01, -5.7D-01, 1.6D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 8.448359 6 C s 213 7.449186 8 C s
184 -7.346993 7 C s 242 -7.037963 9 C s
300 6.144534 11 C s 127 -5.335687 5 C px
288 4.640631 10 C dyy 238 -4.534336 9 C s
285 4.450083 10 C dxx 272 4.354824 10 C px
Vector 271 Occ=0.000000D+00 E= 2.123778D+00
MO Center= -1.1D+00, 1.9D-01, -3.3D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.000562 8 C s 97 4.982311 4 O s
160 -4.024913 6 C px 101 3.885824 4 O s
10 -3.253061 1 C s 159 -3.254862 6 C s
188 2.727457 7 C s 54 2.655485 2 C dxy
131 2.447422 5 C px 127 2.418506 5 C px
Vector 272 Occ=0.000000D+00 E= 2.166962D+00
MO Center= -3.1D-01, -6.3D-01, 1.5D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 4.519854 5 C py 271 4.306379 10 C s
273 4.234619 10 C py 439 4.057119 20 H s
288 3.867561 10 C dyy 259 -3.673480 9 C dyy
127 -3.281153 5 C px 227 3.177801 8 C dxx
97 3.128495 4 O s 126 -3.046307 5 C s
Vector 273 Occ=0.000000D+00 E= 2.204825D+00
MO Center= 2.9D-01, -1.9D+00, -1.4D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 3.376543 11 C s 273 2.930660 10 C py
97 2.753553 4 O s 131 -2.529184 5 C px
127 -2.263759 5 C px 288 2.211151 10 C dyy
40 -2.016431 2 C px 140 -1.952869 5 C dxx
439 1.830937 20 H s 316 -1.759307 11 C dxz
Vector 274 Occ=0.000000D+00 E= 2.209175D+00
MO Center= 3.7D-01, 4.9D-01, 3.0D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 5.914856 6 C s 180 -5.771637 7 C s
409 -5.642787 17 H s 169 5.497770 6 C dxx
201 -5.326632 7 C dyy 419 5.113079 18 H s
97 4.968638 4 O s 172 4.953501 6 C dyy
126 4.145235 5 C s 257 -4.079763 9 C dxy
Vector 275 Occ=0.000000D+00 E= 2.272154D+00
MO Center= 7.9D-01, 3.5D-01, 3.4D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 10.034910 8 C dxx 429 -8.947318 19 H s
209 7.464579 8 C s 439 6.457498 20 H s
259 -6.079716 9 C dyy 201 -5.473872 7 C dyy
238 -5.466307 9 C s 180 -4.938821 7 C s
419 4.945155 18 H s 213 -4.563224 8 C s
Vector 276 Occ=0.000000D+00 E= 2.293496D+00
MO Center= -3.8D-02, 8.9D-03, 2.1D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
419 -6.805618 18 H s 201 6.559923 7 C dyy
227 -6.256314 8 C dxx 180 5.597723 7 C s
43 5.426131 2 C s 429 5.389948 19 H s
209 -4.889894 8 C s 14 -4.500377 1 C s
199 4.502956 7 C dxy 217 -4.322499 8 C s
Vector 277 Occ=0.000000D+00 E= 2.377050D+00
MO Center= 5.2D-01, -2.8D-01, 2.5D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 10.875252 6 C dxy 419 -9.923546 18 H s
184 -9.464320 7 C s 199 9.347219 7 C dxy
409 8.973109 17 H s 227 -8.427491 8 C dxx
429 8.217278 19 H s 201 7.777955 7 C dyy
213 7.249130 8 C s 257 -7.067352 9 C dxy
Vector 278 Occ=0.000000D+00 E= 2.398656D+00
MO Center= -3.5D-01, -1.3D+00, 9.9D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 11.343356 13 O s 449 -6.099258 21 H s
97 -4.818361 4 O s 242 4.754867 9 C s
360 4.702770 13 O py 213 -4.050246 8 C s
439 3.768312 20 H s 227 3.516988 8 C dxx
429 -3.487219 19 H s 257 3.446327 9 C dxy
Vector 279 Occ=0.000000D+00 E= 2.456491D+00
MO Center= -4.7D-01, -2.9D-01, 1.6D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.355357 5 C s 184 7.142372 7 C s
213 -7.172614 8 C s 170 -6.345391 6 C dxy
199 -5.417814 7 C dxy 419 5.265484 18 H s
155 -5.154847 6 C s 257 4.907021 9 C dxy
429 -4.823877 19 H s 409 -4.758549 17 H s
Vector 280 Occ=0.000000D+00 E= 2.474937D+00
MO Center= -1.1D-01, -9.2D-01, 1.3D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 5.953329 9 C dxy 286 5.854275 10 C dxy
358 4.383473 13 O s 439 3.656168 20 H s
242 3.637923 9 C s 126 -3.104252 5 C s
14 3.050442 1 C s 97 2.589913 4 O s
301 2.555626 11 C px 140 -2.439047 5 C dxx
Vector 281 Occ=0.000000D+00 E= 2.506552D+00
MO Center= -1.1D+00, 4.0D-01, -6.4D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.157925 4 O s 155 -8.687808 6 C s
358 7.210814 13 O s 127 6.408588 5 C px
170 -5.369002 6 C dxy 184 5.230265 7 C s
409 -5.183082 17 H s 242 5.147696 9 C s
273 -4.596751 10 C py 14 4.419511 1 C s
Vector 282 Occ=0.000000D+00 E= 2.586419D+00
MO Center= -5.1D-01, 1.9D-01, -6.7D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.013451 3 O s 329 5.576984 12 O s
242 4.690643 9 C s 213 -3.944258 8 C s
217 -3.885725 8 C s 227 3.641098 8 C dxx
184 3.347083 7 C s 238 -3.346586 9 C s
429 -3.232571 19 H s 439 3.212917 20 H s
Vector 283 Occ=0.000000D+00 E= 2.618196D+00
MO Center= -1.2D-02, -8.5D-01, -5.4D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 8.559832 12 O s 68 -7.332225 3 O s
43 -4.877558 2 C s 126 4.068903 5 C s
14 3.928176 1 C s 213 -3.808982 8 C s
227 3.613502 8 C dxx 302 3.621455 11 C py
439 3.537950 20 H s 97 -3.364687 4 O s
Vector 284 Occ=0.000000D+00 E= 2.633416D+00
MO Center= -1.4D+00, 6.4D-01, -1.9D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.187850 3 O s 155 3.323540 6 C s
358 -3.239789 13 O s 14 3.161420 1 C s
170 2.919549 6 C dxy 141 2.752530 5 C dxy
272 2.730854 10 C px 140 2.642525 5 C dxx
242 -2.604915 9 C s 409 2.488949 17 H s
Vector 285 Occ=0.000000D+00 E= 2.662940D+00
MO Center= 5.6D-01, -1.1D+00, -3.7D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 6.416904 12 O s 126 4.499407 5 C s
314 -3.517069 11 C dxx 140 -3.173074 5 C dxx
217 3.090057 8 C s 296 -3.082381 11 C s
331 2.884727 12 O py 159 -2.521993 6 C s
301 -2.446389 11 C px 272 2.325567 10 C px
Vector 286 Occ=0.000000D+00 E= 2.684281D+00
MO Center= 1.4D+00, -2.2D-01, 1.3D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 -2.422955 12 O s 14 2.380794 1 C s
217 -2.258233 8 C s 314 2.141210 11 C dxx
126 -2.022141 5 C s 286 1.930366 10 C dxy
44 1.776791 2 C px 302 -1.696052 11 C py
257 1.634067 9 C dxy 429 -1.577020 19 H s
Vector 287 Occ=0.000000D+00 E= 2.708049D+00
MO Center= -3.8D-01, -1.1D+00, 6.7D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 4.316396 11 C s 450 4.196555 21 H s
315 -4.063400 11 C dxy 362 -3.742213 13 O s
188 -3.551569 7 C s 449 -2.780272 21 H s
68 2.579643 3 O s 217 -2.162412 8 C s
285 -2.085694 10 C dxx 141 2.028389 5 C dxy
Vector 288 Occ=0.000000D+00 E= 2.775667D+00
MO Center= -2.5D+00, 2.6D-01, 1.2D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 2.872509 8 C s 358 -2.764069 13 O s
379 -2.775089 14 H s 304 -2.552115 11 C s
188 2.443093 7 C s 362 2.434547 13 O s
131 2.397656 5 C px 130 -2.002024 5 C s
389 1.967092 15 H s 160 -1.828098 6 C px
Vector 289 Occ=0.000000D+00 E= 2.824986D+00
MO Center= 1.8D+00, 1.0D+00, 3.5D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 1.921591 8 C s 159 -1.256968 6 C s
160 -1.231388 6 C px 183 -1.155228 7 C pz
39 -1.122529 2 C s 179 0.863587 7 C pz
241 0.859951 9 C pz 161 -0.800139 6 C py
189 -0.781465 7 C px 131 0.747709 5 C px
Vector 290 Occ=0.000000D+00 E= 2.834346D+00
MO Center= -9.5D-01, 7.6D-01, -1.6D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 7.100496 8 C s 159 -4.856371 6 C s
14 4.084656 1 C s 160 -3.866369 6 C px
131 3.380433 5 C px 43 -3.274875 2 C s
97 -3.096167 4 O s 399 -2.896975 16 H s
189 -2.855380 7 C px 190 2.580741 7 C py
Vector 291 Occ=0.000000D+00 E= 2.844420D+00
MO Center= 4.4D-01, 7.5D-01, 9.3D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 5.566767 8 C s 159 -3.821292 6 C s
43 -3.340511 2 C s 160 -2.798264 6 C px
189 -2.371150 7 C px 399 -2.245538 16 H s
190 2.088792 7 C py 213 1.892065 8 C s
14 1.840940 1 C s 242 -1.841008 9 C s
Vector 292 Occ=0.000000D+00 E= 2.863729D+00
MO Center= 4.3D-01, -4.0D-01, 2.0D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 3.826037 8 C s 43 -3.234195 2 C s
14 2.891496 1 C s 358 2.894622 13 O s
188 2.434739 7 C s 450 -2.345214 21 H s
155 2.331138 6 C s 429 2.302737 19 H s
304 -2.126761 11 C s 273 -2.060242 10 C py
Vector 293 Occ=0.000000D+00 E= 2.870786D+00
MO Center= 1.6D+00, 8.4D-01, 2.8D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 4.337235 7 C s 217 4.318513 8 C s
97 -3.519194 4 O s 271 3.301302 10 C s
429 3.034826 19 H s 304 -3.012118 11 C s
127 -2.818235 5 C px 419 2.639073 18 H s
409 2.420287 17 H s 140 2.222357 5 C dxx
Vector 294 Occ=0.000000D+00 E= 2.899770D+00
MO Center= -1.5D-01, -5.6D-01, 1.3D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
450 -2.529180 21 H s 39 2.438177 2 C s
101 -2.394524 4 O s 126 2.036307 5 C s
358 1.869454 13 O s 14 1.761911 1 C s
399 1.566173 16 H s 217 1.493413 8 C s
188 1.435851 7 C s 317 -1.374874 11 C dyy
Vector 295 Occ=0.000000D+00 E= 2.913785D+00
MO Center= -1.0D+00, 4.5D-01, -2.1D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
450 2.463886 21 H s 188 -1.996327 7 C s
304 1.637930 11 C s 217 -1.582885 8 C s
97 1.560818 4 O s 43 1.520770 2 C s
271 -1.482511 10 C s 160 1.399415 6 C px
103 1.364725 4 O py 277 1.297371 10 C py
Vector 296 Occ=0.000000D+00 E= 2.931021D+00
MO Center= 2.1D-01, -4.6D-01, -1.1D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 5.146426 8 C s 160 -3.220146 6 C px
188 2.838862 7 C s 155 2.703293 6 C s
101 2.441462 4 O s 14 2.408114 1 C s
159 -2.333822 6 C s 131 2.190918 5 C px
304 -2.184649 11 C s 39 -2.106283 2 C s
Vector 297 Occ=0.000000D+00 E= 2.974827D+00
MO Center= -1.4D+00, 4.2D-01, -1.7D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.943490 1 C s 43 -5.848028 2 C s
97 -2.962383 4 O s 39 2.521670 2 C s
44 2.348945 2 C px 68 -2.347101 3 O s
389 2.124451 15 H s 399 2.101758 16 H s
6 -1.894293 1 C s 188 -1.499907 7 C s
Vector 298 Occ=0.000000D+00 E= 2.988692D+00
MO Center= -5.1D-02, 2.9D-01, 4.8D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.617766 2 C s 14 -5.792489 1 C s
419 -2.453160 18 H s 184 -2.432493 7 C s
131 2.314208 5 C px 68 2.083793 3 O s
213 1.834384 8 C s 429 1.800658 19 H s
188 1.598097 7 C s 130 -1.526739 5 C s
Vector 299 Occ=0.000000D+00 E= 3.000565D+00
MO Center= 1.3D+00, 5.3D-01, 2.7D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 5.137511 10 C s 126 -4.217226 5 C s
273 3.222417 10 C py 127 -3.121707 5 C px
429 -2.677613 19 H s 409 2.651543 17 H s
419 2.504823 18 H s 43 2.403954 2 C s
439 -2.400270 20 H s 156 2.358285 6 C px
Vector 300 Occ=0.000000D+00 E= 3.064322D+00
MO Center= 1.4D+00, 7.1D-01, 2.9D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 3.759100 9 C s 155 3.465208 6 C s
97 2.964664 4 O s 244 2.854602 9 C py
409 2.722195 17 H s 184 -2.393196 7 C s
273 -2.331972 10 C py 271 -2.129271 10 C s
157 -2.097913 6 C py 213 -2.013217 8 C s
Vector 301 Occ=0.000000D+00 E= 3.088605D+00
MO Center= -3.0D-01, 6.2D-01, 7.5D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.353270 5 C s 217 5.229418 8 C s
155 -4.899211 6 C s 97 4.529513 4 O s
68 -3.914646 3 O s 184 3.747274 7 C s
188 3.202484 7 C s 10 -3.170886 1 C s
160 -3.146796 6 C px 101 -2.850585 4 O s
Vector 302 Occ=0.000000D+00 E= 3.090949D+00
MO Center= 9.8D-01, 4.1D-01, 2.6D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 5.025854 9 C s 213 -3.679395 8 C s
439 3.529347 20 H s 155 3.164711 6 C s
217 -3.054399 8 C s 244 2.827269 9 C py
409 2.548946 17 H s 429 -2.496701 19 H s
214 2.445668 8 C px 157 -2.292811 6 C py
Vector 303 Occ=0.000000D+00 E= 3.131529D+00
MO Center= -1.1D+00, 9.4D-01, -2.1D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.006703 3 O s 72 -3.463412 3 O s
10 -2.947401 1 C s 379 2.733898 14 H s
389 2.732269 15 H s 43 2.578253 2 C s
217 1.985618 8 C s 39 1.938865 2 C s
242 1.597244 9 C s 184 1.585072 7 C s
Vector 304 Occ=0.000000D+00 E= 3.137912D+00
MO Center= 1.0D-01, 7.2D-01, 7.8D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.599392 4 O s 39 -2.255554 2 C s
131 -1.799248 5 C px 68 1.681645 3 O s
155 -1.688029 6 C s 43 -1.653835 2 C s
379 1.479105 14 H s 72 -1.288921 3 O s
101 1.282691 4 O s 127 1.233968 5 C px
Vector 305 Occ=0.000000D+00 E= 3.157264D+00
MO Center= -2.7D+00, 6.2D-01, -5.6D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
389 2.522097 15 H s 155 1.445773 6 C s
213 1.328588 8 C s 379 -1.125965 14 H s
27 -1.076006 1 C dyy 10 -1.008871 1 C s
39 -0.984495 2 C s 128 -0.898652 5 C py
68 -0.888917 3 O s 13 0.875713 1 C pz
Vector 306 Occ=0.000000D+00 E= 3.164032D+00
MO Center= 4.1D-01, 4.0D-01, 2.2D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.759782 5 C s 97 6.098342 4 O s
155 -5.426081 6 C s 242 5.311063 9 C s
213 -4.481465 8 C s 271 -3.842141 10 C s
184 3.707525 7 C s 127 2.769930 5 C px
101 -2.577504 4 O s 157 2.531975 6 C py
Vector 307 Occ=0.000000D+00 E= 3.173808D+00
MO Center= 1.2D+00, 5.6D-01, 2.6D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.309187 5 C s 273 -1.369908 10 C py
68 -1.357512 3 O s 155 -1.343558 6 C s
127 1.310691 5 C px 97 1.241937 4 O s
131 -1.208888 5 C px 101 -1.199403 4 O s
213 -1.154642 8 C s 242 1.128954 9 C s
Vector 308 Occ=0.000000D+00 E= 3.184851D+00
MO Center= -4.9D-01, 7.2D-01, -1.2D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.140350 2 C s 68 3.748236 3 O s
10 3.311908 1 C s 39 2.586497 2 C s
358 2.324453 13 O s 127 2.235240 5 C px
379 -2.093520 14 H s 14 -1.958826 1 C s
40 1.941662 2 C px 97 1.907045 4 O s
Vector 309 Occ=0.000000D+00 E= 3.217454D+00
MO Center= 5.5D-01, -1.5D+00, -1.4D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 7.441976 12 O s 358 -4.468958 13 O s
272 2.547659 10 C px 362 2.340398 13 O s
97 -2.269961 4 O s 333 -2.251810 12 O s
305 2.131426 11 C px 348 -2.129064 12 O dzz
126 2.089604 5 C s 343 -1.984518 12 O dxx
Vector 310 Occ=0.000000D+00 E= 3.234303D+00
MO Center= -1.8D+00, 6.2D-01, -1.8D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.925213 3 O s 126 -3.333991 5 C s
329 -2.691576 12 O s 217 -2.357330 8 C s
10 -2.037213 1 C s 213 -1.971712 8 C s
399 1.911374 16 H s 127 -1.479682 5 C px
159 1.484131 6 C s 40 -1.458087 2 C px
Vector 311 Occ=0.000000D+00 E= 3.250258D+00
MO Center= -5.5D-02, 4.7D-01, 1.4D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.127827 5 C s 97 5.238188 4 O s
127 4.064870 5 C px 184 3.470407 7 C s
68 3.246651 3 O s 271 -3.216752 10 C s
155 -3.187791 6 C s 101 -2.950571 4 O s
156 -2.405082 6 C px 329 2.344678 12 O s
Vector 312 Occ=0.000000D+00 E= 3.283964D+00
MO Center= 1.1D+00, 4.8D-01, 2.0D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.606806 4 O s 127 2.235098 5 C px
329 2.134729 12 O s 43 2.043275 2 C s
40 1.684957 2 C px 101 -1.660293 4 O s
213 -1.637930 8 C s 429 1.602396 19 H s
14 -1.573943 1 C s 68 -1.557695 3 O s
Vector 313 Occ=0.000000D+00 E= 3.285712D+00
MO Center= 2.3D-03, -6.1D-01, 1.2D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 4.251372 8 C s 329 3.774472 12 O s
155 3.282951 6 C s 358 3.199231 13 O s
242 -3.083322 9 C s 184 -3.015727 7 C s
271 2.532462 10 C s 140 2.388218 5 C dxx
304 2.318209 11 C s 362 -2.306951 13 O s
Vector 314 Occ=0.000000D+00 E= 3.297577D+00
MO Center= 6.2D-01, -3.4D-03, 1.6D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.226140 6 C s 126 2.057018 5 C s
358 1.623298 13 O s 419 -1.563239 18 H s
101 -1.474042 4 O s 242 -1.440742 9 C s
286 -1.413693 10 C dxy 14 1.386815 1 C s
300 -1.386153 11 C s 257 -1.366027 9 C dxy
Vector 315 Occ=0.000000D+00 E= 3.315214D+00
MO Center= 1.2D+00, 5.5D-01, 1.6D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.350050 6 C s 184 -3.749449 7 C s
68 -3.177711 3 O s 43 -2.492301 2 C s
300 -2.461128 11 C s 358 2.427613 13 O s
14 2.221739 1 C s 97 -2.049065 4 O s
429 1.898647 19 H s 271 1.854613 10 C s
Vector 316 Occ=0.000000D+00 E= 3.329437D+00
MO Center= 1.0D+00, -8.2D-02, 1.9D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.556546 5 C s 273 -3.101991 10 C py
43 -2.921681 2 C s 217 -2.536532 8 C s
128 -2.506617 5 C py 131 -2.451269 5 C px
300 -2.272264 11 C s 39 -2.234731 2 C s
155 2.051614 6 C s 159 1.904297 6 C s
Vector 317 Occ=0.000000D+00 E= 3.341171D+00
MO Center= 8.5D-01, -2.4D-01, 1.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 2.901057 8 C s 217 -2.804012 8 C s
126 -2.447604 5 C s 14 2.107001 1 C s
329 -1.711885 12 O s 272 -1.606528 10 C px
127 1.591643 5 C px 419 -1.585167 18 H s
362 1.487490 13 O s 10 1.444814 1 C s
Vector 318 Occ=0.000000D+00 E= 3.348594D+00
MO Center= 7.3D-02, 2.6D-01, 2.5D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.714883 5 C s 272 3.113917 10 C px
273 -3.123816 10 C py 128 -2.246600 5 C py
184 -1.923183 7 C s 188 1.842059 7 C s
242 -1.773701 9 C s 213 -1.646412 8 C s
301 -1.647317 11 C px 127 1.594720 5 C px
Vector 319 Occ=0.000000D+00 E= 3.363132D+00
MO Center= 3.7D-01, 3.1D-01, 9.2D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.526823 9 C s 271 -3.527226 10 C s
243 -2.731826 9 C px 184 2.686975 7 C s
272 -2.570952 10 C px 429 -2.563577 19 H s
217 -2.496116 8 C s 126 -2.350323 5 C s
214 2.189363 8 C px 157 -1.566546 6 C py
Vector 320 Occ=0.000000D+00 E= 3.377893D+00
MO Center= 4.3D-01, -5.6D-01, 4.7D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.953098 5 C s 213 -3.221911 8 C s
272 2.576166 10 C px 157 2.159212 6 C py
409 -1.951029 17 H s 39 -1.793705 2 C s
329 -1.766392 12 O s 242 -1.668448 9 C s
101 1.642415 4 O s 419 1.618157 18 H s
Vector 321 Occ=0.000000D+00 E= 3.406577D+00
MO Center= 1.2D+00, 2.7D-01, 2.0D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.743168 6 C s 242 -6.127023 9 C s
271 -5.807701 10 C s 128 -4.260105 5 C py
272 3.759341 10 C px 213 3.422357 8 C s
157 -2.857712 6 C py 358 -2.428735 13 O s
329 2.162924 12 O s 419 -2.155386 18 H s
Vector 322 Occ=0.000000D+00 E= 3.408803D+00
MO Center= 5.7D-01, 6.7D-01, 2.1D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.722651 6 C s 126 -4.160369 5 C s
304 -3.460700 11 C s 127 -2.908666 5 C px
184 -2.780384 7 C s 271 2.300635 10 C s
190 -2.246501 7 C py 188 1.936742 7 C s
159 1.851267 6 C s 273 1.810519 10 C py
Vector 323 Occ=0.000000D+00 E= 3.429301D+00
MO Center= 6.3D-01, 3.1D-01, 1.4D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 4.481270 13 O s 329 -3.598893 12 O s
155 2.853660 6 C s 244 2.827426 9 C py
131 -2.234048 5 C px 243 -2.052821 9 C px
214 2.039342 8 C px 218 2.008032 8 C px
242 2.009677 9 C s 301 1.936519 11 C px
Vector 324 Occ=0.000000D+00 E= 3.438110D+00
MO Center= 9.2D-01, 6.5D-01, 2.4D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 5.170468 10 C s 273 2.821935 10 C py
127 -2.200874 5 C px 126 -1.860856 5 C s
128 1.764927 5 C py 217 1.706459 8 C s
419 1.623842 18 H s 101 -1.587487 4 O s
161 -1.590721 6 C py 440 -1.556404 20 H s
Vector 325 Occ=0.000000D+00 E= 3.452574D+00
MO Center= 3.0D-01, -6.5D-02, 1.0D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.692355 7 C s 213 -6.145166 8 C s
126 5.845980 5 C s 300 4.383919 11 C s
159 -3.785499 6 C s 217 3.690030 8 C s
409 -3.548302 17 H s 358 3.359599 13 O s
140 -2.773576 5 C dxx 271 -2.459517 10 C s
Vector 326 Occ=0.000000D+00 E= 3.466893D+00
MO Center= 6.8D-01, 2.4D-02, 1.1D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -2.991769 9 C s 10 2.964036 1 C s
127 2.380165 5 C px 156 -2.311610 6 C px
126 2.295771 5 C s 271 -2.094241 10 C s
213 1.963247 8 C s 272 1.892161 10 C px
97 1.798711 4 O s 40 1.750125 2 C px
Vector 327 Occ=0.000000D+00 E= 3.468874D+00
MO Center= 9.4D-01, 1.0D-01, 1.3D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.830556 7 C s 68 2.421826 3 O s
213 -2.269238 8 C s 217 2.107727 8 C s
409 -2.018100 17 H s 273 1.857525 10 C py
300 1.770088 11 C s 186 -1.716972 7 C py
160 -1.699669 6 C px 156 -1.581919 6 C px
Vector 328 Occ=0.000000D+00 E= 3.485611D+00
MO Center= -2.3D+00, 8.5D-01, -8.9D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.107800 1 C s 126 -5.068123 5 C s
39 -3.792545 2 C s 11 3.651111 1 C px
68 3.022055 3 O s 40 2.918528 2 C px
271 2.465238 10 C s 156 2.340413 6 C px
7 1.860500 1 C px 242 1.829872 9 C s
Vector 329 Occ=0.000000D+00 E= 3.503194D+00
MO Center= 2.0D-01, 5.7D-01, 1.2D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.003819 5 C s 242 -4.660163 9 C s
213 4.025991 8 C s 68 -2.911559 3 O s
272 2.482559 10 C px 227 -2.136576 8 C dxx
301 -2.014385 11 C px 419 -2.015829 18 H s
155 -1.968541 6 C s 315 -1.890782 11 C dxy
Vector 330 Occ=0.000000D+00 E= 3.505363D+00
MO Center= 4.8D-01, 6.9D-01, 1.7D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.343252 6 C s 10 3.059863 1 C s
39 -2.597646 2 C s 14 1.964334 1 C s
271 -1.964294 10 C s 128 -1.816585 5 C py
156 -1.611871 6 C px 11 1.596867 1 C px
126 -1.507423 5 C s 242 1.384965 9 C s
Vector 331 Occ=0.000000D+00 E= 3.536605D+00
MO Center= -5.9D-01, 4.1D-01, -1.2D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
273 3.257224 10 C py 358 2.866428 13 O s
217 -2.301185 8 C s 127 -2.285007 5 C px
155 -2.292318 6 C s 300 1.924065 11 C s
131 -1.909399 5 C px 160 1.772430 6 C px
159 1.723120 6 C s 213 1.592029 8 C s
Vector 332 Occ=0.000000D+00 E= 3.547731D+00
MO Center= 2.2D-01, 1.0D-01, 1.1D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.894509 7 C s 242 7.905820 9 C s
155 -7.369741 6 C s 213 -6.750086 8 C s
271 -5.028365 10 C s 304 4.796068 11 C s
300 4.441920 11 C s 272 -3.860844 10 C px
214 3.318363 8 C px 188 -3.108843 7 C s
Vector 333 Occ=0.000000D+00 E= 3.565563D+00
MO Center= -5.4D-01, 6.5D-01, 8.7D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 4.183064 10 C px 300 4.019858 11 C s
126 3.809719 5 C s 127 -3.811229 5 C px
217 3.223805 8 C s 101 -2.799159 4 O s
97 -2.419542 4 O s 128 -2.336106 5 C py
159 -1.909439 6 C s 273 1.864840 10 C py
Vector 334 Occ=0.000000D+00 E= 3.566563D+00
MO Center= 1.0D+00, 4.6D-01, 2.3D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.461981 4 O s 184 -3.350804 7 C s
273 -3.014160 10 C py 14 2.906636 1 C s
300 -2.910211 11 C s 127 2.690290 5 C px
358 -2.275485 13 O s 10 1.978614 1 C s
170 -1.936205 6 C dxy 186 1.910108 7 C py
Vector 335 Occ=0.000000D+00 E= 3.585739D+00
MO Center= -2.3D-01, 4.9D-01, 4.6D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.695567 4 O s 213 2.102331 8 C s
217 1.981792 8 C s 68 -1.846870 3 O s
39 -1.617870 2 C s 42 -1.545154 2 C pz
379 -1.478872 14 H s 273 1.468493 10 C py
300 1.475635 11 C s 184 -1.455210 7 C s
Vector 336 Occ=0.000000D+00 E= 3.591630D+00
MO Center= 9.6D-01, 7.0D-01, 2.0D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.875851 3 O s 97 -2.722437 4 O s
155 2.617420 6 C s 184 -2.310517 7 C s
242 -1.844378 9 C s 101 -1.779738 4 O s
42 1.590368 2 C pz 301 -1.537528 11 C px
41 -1.494090 2 C py 272 1.494964 10 C px
Vector 337 Occ=0.000000D+00 E= 3.598199D+00
MO Center= -1.0D+00, 4.5D-01, 4.9D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 2.250528 8 C s 379 2.142129 14 H s
9 -1.804435 1 C pz 14 1.684264 1 C s
43 -1.640085 2 C s 271 -1.589466 10 C s
126 -1.508714 5 C s 244 -1.369446 9 C py
389 -1.372771 15 H s 184 -1.344508 7 C s
Vector 338 Occ=0.000000D+00 E= 3.610961D+00
MO Center= -5.7D-01, 4.3D-01, 7.9D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 4.535966 11 C s 271 -3.674910 10 C s
273 2.817351 10 C py 126 -2.143271 5 C s
302 1.597951 11 C py 389 1.600295 15 H s
170 1.576621 6 C dxy 43 1.537380 2 C s
450 1.533972 21 H s 128 -1.516834 5 C py
Vector 339 Occ=0.000000D+00 E= 3.618939D+00
MO Center= -5.9D-01, 1.1D-01, 4.1D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.114937 5 C s 300 -3.906180 11 C s
273 -3.375983 10 C py 184 2.368336 7 C s
379 -2.199281 14 H s 409 -2.151348 17 H s
43 -2.069492 2 C s 14 1.815883 1 C s
329 1.819134 12 O s 301 -1.785245 11 C px
Vector 340 Occ=0.000000D+00 E= 3.635249D+00
MO Center= -1.6D+00, 4.7D-01, -2.2D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.428601 4 O s 126 -3.652782 5 C s
272 -3.411323 10 C px 399 2.923425 16 H s
213 2.497892 8 C s 358 2.291129 13 O s
242 2.004257 9 C s 184 -1.963725 7 C s
68 1.922007 3 O s 8 -1.821159 1 C py
Vector 341 Occ=0.000000D+00 E= 3.637930D+00
MO Center= 5.6D-01, 2.1D-01, 1.1D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -5.177463 9 C s 155 4.766100 6 C s
300 4.235147 11 C s 126 -3.969743 5 C s
273 3.572185 10 C py 272 3.219209 10 C px
358 -2.526193 13 O s 184 -2.254663 7 C s
213 2.232861 8 C s 128 -2.140557 5 C py
Vector 342 Occ=0.000000D+00 E= 3.649900D+00
MO Center= 4.6D-01, 4.1D-01, 1.2D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.727855 5 C s 97 3.478709 4 O s
358 -2.737457 13 O s 409 -2.517501 17 H s
155 -2.486407 6 C s 151 2.462122 6 C s
329 2.275406 12 O s 14 -2.186073 1 C s
68 -2.063587 3 O s 419 2.015598 18 H s
Vector 343 Occ=0.000000D+00 E= 3.665700D+00
MO Center= -3.9D-01, 4.7D-01, 1.3D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 5.080353 8 C s 160 -3.502904 6 C px
126 3.465013 5 C s 170 -3.031107 6 C dxy
188 3.044035 7 C s 159 -2.965983 6 C s
213 2.909426 8 C s 184 -2.824162 7 C s
140 -2.351235 5 C dxx 190 2.275848 7 C py
Vector 344 Occ=0.000000D+00 E= 3.694767D+00
MO Center= 7.8D-01, 2.1D-01, 1.0D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 4.075013 10 C s 68 -2.556601 3 O s
155 -2.319688 6 C s 128 2.236860 5 C py
304 -2.013327 11 C s 217 -1.903555 8 C s
159 1.829756 6 C s 184 1.555245 7 C s
244 1.535887 9 C py 302 -1.524810 11 C py
Vector 345 Occ=0.000000D+00 E= 3.722862D+00
MO Center= 6.9D-01, -1.9D-01, 1.3D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -6.468808 7 C s 155 5.989660 6 C s
213 5.295899 8 C s 242 -4.215547 9 C s
273 3.889218 10 C py 126 -3.418694 5 C s
127 -3.380555 5 C px 217 3.215861 8 C s
271 3.118290 10 C s 97 -2.860764 4 O s
Vector 346 Occ=0.000000D+00 E= 3.728116D+00
MO Center= 7.1D-01, 5.2D-01, 2.3D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.663741 5 C s 242 10.581979 9 C s
184 10.404159 7 C s 213 -10.420228 8 C s
271 -9.075964 10 C s 155 -9.014972 6 C s
273 -6.816916 10 C py 127 4.974712 5 C px
186 -4.577140 7 C py 214 4.511371 8 C px
Vector 347 Occ=0.000000D+00 E= 3.765609D+00
MO Center= 7.5D-01, 3.9D-02, 1.6D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.552859 9 C s 271 -5.786818 10 C s
213 -3.532591 8 C s 272 -3.138834 10 C px
39 3.005508 2 C s 329 -2.770507 12 O s
300 2.568479 11 C s 199 2.484515 7 C dxy
358 2.309314 13 O s 409 -2.279874 17 H s
Vector 348 Occ=0.000000D+00 E= 3.778580D+00
MO Center= -3.1D-01, 6.9D-01, -2.0D-03, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.283941 2 C s 188 3.568672 7 C s
155 -3.034973 6 C s 217 2.566933 8 C s
160 -2.435171 6 C px 126 2.391236 5 C s
157 2.286771 6 C py 43 2.274680 2 C s
14 -2.202608 1 C s 127 2.065757 5 C px
Vector 349 Occ=0.000000D+00 E= 3.804024D+00
MO Center= 9.7D-01, 3.6D-01, 2.6D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
429 3.226306 19 H s 227 -3.087933 8 C dxx
217 3.072161 8 C s 97 2.894074 4 O s
439 -2.777077 20 H s 242 2.714505 9 C s
213 -2.421146 8 C s 419 -2.414739 18 H s
358 2.382715 13 O s 300 -2.325751 11 C s
Vector 350 Occ=0.000000D+00 E= 3.809395D+00
MO Center= -6.9D-01, 4.1D-01, 4.8D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.179296 6 C s 126 -4.456621 5 C s
213 4.445614 8 C s 97 3.362966 4 O s
242 -3.220936 9 C s 184 -3.204410 7 C s
199 -2.670511 7 C dxy 14 -2.643524 1 C s
39 2.590026 2 C s 286 2.578748 10 C dxy
Vector 351 Occ=0.000000D+00 E= 3.822867D+00
MO Center= -1.3D+00, 2.5D-02, -4.3D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 2.668004 12 O s 217 2.614136 8 C s
300 -2.378958 11 C s 97 -2.243108 4 O s
271 2.224436 10 C s 272 2.207640 10 C px
302 2.050772 11 C py 304 -2.036373 11 C s
14 1.830747 1 C s 155 1.826711 6 C s
Vector 352 Occ=0.000000D+00 E= 3.828265D+00
MO Center= 4.3D-01, 6.0D-01, 2.1D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 5.280062 5 C px 273 -4.470533 10 C py
300 -3.762454 11 C s 217 3.525474 8 C s
101 3.489999 4 O s 271 -3.388492 10 C s
213 -3.322904 8 C s 159 -2.570576 6 C s
242 2.487429 9 C s 184 2.339478 7 C s
Vector 353 Occ=0.000000D+00 E= 3.845624D+00
MO Center= -1.7D-01, 4.3D-01, 5.4D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 12.709742 9 C s 271 -12.449994 10 C s
184 12.281887 7 C s 213 -12.178206 8 C s
155 -11.045084 6 C s 126 8.744897 5 C s
214 5.709613 8 C px 127 5.424221 5 C px
244 5.236526 9 C py 273 -5.004322 10 C py
Vector 354 Occ=0.000000D+00 E= 3.855696D+00
MO Center= 7.0D-01, 2.3D-01, 1.9D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
429 4.828789 19 H s 227 -4.412585 8 C dxx
199 4.338449 7 C dxy 122 -4.055474 5 C s
257 -3.841933 9 C dxy 143 -3.665530 5 C dyy
419 -3.443260 18 H s 286 -3.189389 10 C dxy
39 3.029883 2 C s 439 -2.892197 20 H s
Vector 355 Occ=0.000000D+00 E= 3.911403D+00
MO Center= -2.1D+00, 6.8D-01, -1.7D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 11.057066 5 C s 271 -6.537810 10 C s
97 -4.221686 4 O s 184 3.500121 7 C s
213 -3.447277 8 C s 272 3.434929 10 C px
155 -3.318546 6 C s 128 -2.426689 5 C py
273 -2.291786 10 C py 358 -2.271611 13 O s
Vector 356 Occ=0.000000D+00 E= 3.939470D+00
MO Center= 5.2D-01, 1.0D-01, 1.7D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -16.285772 10 C s 126 15.557227 5 C s
155 -10.392461 6 C s 184 9.376263 7 C s
213 -9.254601 8 C s 242 8.404703 9 C s
273 -6.924804 10 C py 127 6.469357 5 C px
257 -5.461288 9 C dxy 199 4.933793 7 C dxy
Vector 357 Occ=0.000000D+00 E= 3.951419D+00
MO Center= -6.9D-01, -6.5D-01, 3.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.937326 5 C s 155 -4.122620 6 C s
217 2.917590 8 C s 43 -2.463064 2 C s
184 2.288657 7 C s 122 -2.199001 5 C s
257 -2.193453 9 C dxy 68 2.181644 3 O s
450 -1.980336 21 H s 429 1.820382 19 H s
Vector 358 Occ=0.000000D+00 E= 3.968143D+00
MO Center= 2.4D+00, 1.1D+00, 3.4D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 3.838090 10 C s 126 -2.746433 5 C s
242 -2.077923 9 C s 155 1.946729 6 C s
213 1.722294 8 C s 184 -1.623548 7 C s
257 1.164222 9 C dxy 127 -1.083287 5 C px
170 -1.056938 6 C dxy 199 -1.061094 7 C dxy
Vector 359 Occ=0.000000D+00 E= 3.978760D+00
MO Center= -2.3D+00, 3.3D-01, 1.2D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.212013 5 C s 271 -3.272063 10 C s
97 -2.211804 4 O s 242 2.079635 9 C s
14 1.668108 1 C s 243 -1.596391 9 C px
184 1.473098 7 C s 155 -1.463883 6 C s
213 -1.433708 8 C s 101 -1.335552 4 O s
Vector 360 Occ=0.000000D+00 E= 4.003659D+00
MO Center= 1.9D+00, 9.2D-01, 3.4D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 1.914545 9 C s 271 -1.447869 10 C s
315 1.191142 11 C dxy 272 -1.172463 10 C px
126 1.151431 5 C s 155 -1.040671 6 C s
184 0.995647 7 C s 285 0.890613 10 C dxx
301 0.850373 11 C px 170 0.845698 6 C dxy
Vector 361 Occ=0.000000D+00 E= 4.007524D+00
MO Center= 1.0D-01, -1.1D+00, -2.7D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.204984 9 C s 272 -4.287120 10 C px
155 -3.175260 6 C s 213 -3.173769 8 C s
184 2.906149 7 C s 271 -2.811550 10 C s
301 2.493956 11 C px 243 -2.364760 9 C px
128 2.277695 5 C py 329 -2.269854 12 O s
Vector 362 Occ=0.000000D+00 E= 4.018009D+00
MO Center= 7.2D-01, 9.6D-01, 3.3D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 -1.076768 10 C px 273 1.054858 10 C py
43 1.032772 2 C s 242 1.024946 9 C s
126 -0.937584 5 C s 128 0.900439 5 C py
243 -0.904193 9 C px 141 0.868568 5 C dxy
11 -0.855151 1 C px 450 0.835298 21 H s
Vector 363 Occ=0.000000D+00 E= 4.029837D+00
MO Center= -1.5D+00, 7.0D-01, -7.4D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.635780 5 C s 271 -3.422938 10 C s
14 -2.967977 1 C s 273 -2.156270 10 C py
184 1.965832 7 C s 155 -1.783279 6 C s
128 -1.760615 5 C py 11 1.674369 1 C px
242 1.650877 9 C s 213 -1.639281 8 C s
Vector 364 Occ=0.000000D+00 E= 4.043606D+00
MO Center= 1.6D+00, 8.1D-01, 2.6D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.558414 1 C s 43 -1.930465 2 C s
170 1.248268 6 C dxy 217 1.113793 8 C s
242 -1.101593 9 C s 409 1.082804 17 H s
131 1.060182 5 C px 160 -0.959932 6 C px
199 0.893619 7 C dxy 286 0.895838 10 C dxy
Vector 365 Occ=0.000000D+00 E= 4.050629D+00
MO Center= 5.8D-01, 2.6D-01, 1.9D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 4.362136 11 C s 273 4.328674 10 C py
126 -3.941095 5 C s 14 -3.283584 1 C s
128 3.295619 5 C py 141 3.141682 5 C dxy
170 -3.124699 6 C dxy 43 3.057936 2 C s
217 2.556457 8 C s 127 -2.533735 5 C px
Vector 366 Occ=0.000000D+00 E= 4.094749D+00
MO Center= 9.5D-01, 1.3D-01, 1.6D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 9.489266 10 C s 242 -7.171745 9 C s
126 -7.020068 5 C s 213 6.513716 8 C s
227 -5.525771 8 C dxx 429 5.332132 19 H s
257 -3.577160 9 C dxy 439 -3.378627 20 H s
209 -3.308325 8 C s 259 2.909175 9 C dyy
Vector 367 Occ=0.000000D+00 E= 4.118581D+00
MO Center= -8.6D-01, 9.4D-01, 2.6D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.024830 7 C s 271 -4.588003 10 C s
419 4.176387 18 H s 14 3.776521 1 C s
97 -3.449009 4 O s 213 -3.433821 8 C s
201 -3.276435 7 C dyy 199 -3.229382 7 C dxy
242 3.211807 9 C s 180 -3.149588 7 C s
Vector 368 Occ=0.000000D+00 E= 4.124665D+00
MO Center= -2.8D+00, 7.1D-01, -1.8D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.949479 5 C s 419 -2.069167 18 H s
199 2.041170 7 C dxy 450 -2.010117 21 H s
272 1.996498 10 C px 273 -1.991332 10 C py
128 -1.960209 5 C py 242 -1.770173 9 C s
97 1.698951 4 O s 170 1.584981 6 C dxy
Vector 369 Occ=0.000000D+00 E= 4.137361D+00
MO Center= -1.5D+00, 7.8D-01, -1.4D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -9.336825 10 C s 126 8.865334 5 C s
184 7.279217 7 C s 155 -6.306808 6 C s
213 -6.212983 8 C s 242 4.827085 9 C s
188 2.854706 7 C s 419 2.828380 18 H s
14 -2.721000 1 C s 127 2.701253 5 C px
Vector 370 Occ=0.000000D+00 E= 4.148012D+00
MO Center= 1.4D+00, 3.9D-01, 2.3D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.554933 7 C s 126 4.683225 5 C s
213 -4.417888 8 C s 257 -4.057194 9 C dxy
439 -3.663076 20 H s 141 3.161183 5 C dxy
180 -3.073798 7 C s 286 -3.018001 10 C dxy
419 2.935347 18 H s 209 2.808191 8 C s
Vector 371 Occ=0.000000D+00 E= 4.154887D+00
MO Center= -2.5D+00, 4.6D-01, 1.7D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.060822 4 O s 184 -3.377669 7 C s
242 -3.382345 9 C s 155 2.704172 6 C s
271 2.595482 10 C s 419 -2.531554 18 H s
199 2.335765 7 C dxy 213 2.116856 8 C s
201 2.090042 7 C dyy 170 2.075489 6 C dxy
Vector 372 Occ=0.000000D+00 E= 4.171860D+00
MO Center= 1.6D+00, 8.2D-01, 3.3D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 5.364045 9 C s 409 4.932235 17 H s
213 -4.817322 8 C s 155 4.549104 6 C s
439 4.260369 20 H s 259 -3.305776 9 C dyy
170 3.193188 6 C dxy 127 -3.088719 5 C px
209 3.091050 8 C s 429 -2.945922 19 H s
Vector 373 Occ=0.000000D+00 E= 4.194503D+00
MO Center= 6.1D-01, 2.8D-01, 2.8D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 9.392308 6 C s 184 -8.116910 7 C s
213 7.241864 8 C s 242 -4.652443 9 C s
300 4.007722 11 C s 288 3.465549 10 C dyy
286 3.189122 10 C dxy 126 -3.134989 5 C s
214 -3.036869 8 C px 128 -2.862949 5 C py
Vector 374 Occ=0.000000D+00 E= 4.229029D+00
MO Center= 9.0D-01, 6.7D-01, 3.3D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 10.199341 6 C s 242 -9.461440 9 C s
184 -8.959069 7 C s 213 8.542576 8 C s
126 -6.627639 5 C s 151 -4.822629 6 C s
271 4.740909 10 C s 238 4.443362 9 C s
180 4.204101 7 C s 169 -3.738725 6 C dxx
Vector 375 Occ=0.000000D+00 E= 4.260513D+00
MO Center= 3.3D-01, -2.1D-01, 2.3D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 4.216069 8 C s 184 -3.756477 7 C s
170 -3.563178 6 C dxy 217 -3.470459 8 C s
199 -3.208765 7 C dxy 68 -3.004295 3 O s
271 -2.796550 10 C s 159 2.689054 6 C s
450 2.347344 21 H s 230 -2.084819 8 C dyy
Vector 376 Occ=0.000000D+00 E= 4.269402D+00
MO Center= 1.7D+00, 9.0D-01, 3.5D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -3.274146 8 C s 126 3.118396 5 C s
244 3.007401 9 C py 257 -2.384405 9 C dxy
184 -2.271153 7 C s 156 2.174856 6 C px
215 2.104923 8 C py 155 -2.084690 6 C s
243 1.959113 9 C px 273 -1.949809 10 C py
Vector 377 Occ=0.000000D+00 E= 4.274075D+00
MO Center= -2.0D+00, 8.1D-02, 2.3D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 2.855470 10 C s 242 -2.398785 9 C s
39 2.116431 2 C s 409 1.899607 17 H s
68 -1.820159 3 O s 273 1.712081 10 C py
10 -1.702325 1 C s 302 1.674128 11 C py
127 -1.621515 5 C px 329 1.600160 12 O s
Vector 378 Occ=0.000000D+00 E= 4.298411D+00
MO Center= 1.1D+00, 2.5D-01, 2.6D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 4.202350 10 C s 156 3.760899 6 C px
185 3.256522 7 C px 126 -3.236105 5 C s
155 3.225673 6 C s 184 -2.920406 7 C s
122 2.686561 5 C s 329 -2.528201 12 O s
128 2.492727 5 C py 217 2.480984 8 C s
Vector 379 Occ=0.000000D+00 E= 4.337430D+00
MO Center= 1.6D+00, 7.3D-01, 3.2D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 5.020390 8 C py 126 4.397070 5 C s
185 -4.223359 7 C px 243 3.944837 9 C px
300 -3.875328 11 C s 140 3.805465 5 C dxx
159 3.767772 6 C s 217 -3.637346 8 C s
156 -3.596639 6 C px 304 -3.536077 11 C s
Vector 380 Occ=0.000000D+00 E= 4.403809D+00
MO Center= 7.6D-01, 1.0D-01, 3.4D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 5.887093 5 C py 156 5.072493 6 C px
215 -4.932592 8 C py 185 4.807799 7 C px
213 4.558087 8 C s 242 -4.127526 9 C s
272 -4.112421 10 C px 244 -3.972735 9 C py
273 3.800739 10 C py 243 -3.546782 9 C px
Vector 381 Occ=0.000000D+00 E= 4.409908D+00
MO Center= -4.1D-01, -6.2D-01, 3.7D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 4.256602 10 C px 128 -3.132623 5 C py
185 -3.019266 7 C px 243 2.930819 9 C px
215 2.848164 8 C py 156 -2.691018 6 C px
409 -2.366072 17 H s 180 -2.106905 7 C s
126 -1.968989 5 C s 140 -1.919372 5 C dxx
Vector 382 Occ=0.000000D+00 E= 4.442620D+00
MO Center= 1.5D+00, 4.3D-01, 3.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.239536 5 C s 217 -6.052929 8 C s
429 -6.038528 19 H s 128 -5.921629 5 C py
272 5.626479 10 C px 227 5.470141 8 C dxx
439 4.559010 20 H s 159 4.378720 6 C s
257 3.798927 9 C dxy 243 3.421362 9 C px
Vector 383 Occ=0.000000D+00 E= 4.576055D+00
MO Center= 1.2D+00, -2.9D-01, 1.6D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
439 4.968324 20 H s 170 4.836028 6 C dxy
199 3.914615 7 C dxy 300 3.506324 11 C s
184 3.237762 7 C s 259 -2.995798 9 C dyy
419 -2.896132 18 H s 217 -2.639132 8 C s
409 2.626868 17 H s 242 -2.289169 9 C s
Vector 384 Occ=0.000000D+00 E= 4.626501D+00
MO Center= 1.4D+00, 4.9D-01, 3.1D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.699139 5 C s 271 -10.073514 10 C s
242 8.425312 9 C s 213 -7.548740 8 C s
143 -7.434460 5 C dyy 286 -7.159315 10 C dxy
155 -6.887379 6 C s 151 6.560733 6 C s
209 6.271334 8 C s 122 -6.054520 5 C s
Vector 385 Occ=0.000000D+00 E= 4.686554D+00
MO Center= -3.1D+00, 7.6D-01, -1.7D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.583926 1 C s 43 -4.714692 2 C s
39 2.066255 2 C s 6 1.874426 1 C s
44 1.729798 2 C px 36 1.612209 2 C px
10 -1.583755 1 C s 7 1.531762 1 C px
24 1.460478 1 C dxx 53 -1.440639 2 C dxx
Vector 386 Occ=0.000000D+00 E= 4.729178D+00
MO Center= 2.3D+00, 8.1D-01, 3.2D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -4.410717 10 C s 184 4.278961 7 C s
242 3.851550 9 C s 155 -2.818576 6 C s
286 -2.805786 10 C dxy 217 2.578247 8 C s
131 2.485787 5 C px 429 -2.420787 19 H s
126 2.252570 5 C s 300 -2.081524 11 C s
Vector 387 Occ=0.000000D+00 E= 4.786947D+00
MO Center= 1.2D+00, 7.2D-01, 3.6D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.375961 6 C s 242 -3.484495 9 C s
170 -3.194832 6 C dxy 409 -3.108461 17 H s
257 2.547752 9 C dxy 272 2.028559 10 C px
439 1.945399 20 H s 127 -1.924949 5 C px
126 1.887925 5 C s 160 -1.760339 6 C px
Vector 388 Occ=0.000000D+00 E= 4.995415D+00
MO Center= 1.4D+00, 1.7D-01, 2.4D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.245339 5 C s 101 -1.919915 4 O s
14 -1.876519 1 C s 271 1.872711 10 C s
122 -1.739537 5 C s 304 1.741733 11 C s
300 1.676897 11 C s 429 1.665193 19 H s
239 -1.648236 9 C px 277 1.645571 10 C py
Vector 389 Occ=0.000000D+00 E= 5.047218D+00
MO Center= -3.2D+00, 5.0D-01, -1.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 1.188881 5 C py 8 -0.976765 1 C py
272 -0.979162 10 C px 271 0.936962 10 C s
393 -0.861019 15 H py 9 -0.842565 1 C pz
389 -0.833854 15 H s 155 -0.806397 6 C s
384 -0.750892 14 H pz 390 0.682750 15 H s
Vector 390 Occ=0.000000D+00 E= 5.081215D+00
MO Center= -8.9D-01, -2.1D+00, 1.3D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
357 1.419709 13 O pz 353 -1.139863 13 O pz
217 1.094897 8 C s 361 -1.049616 13 O pz
126 -0.848174 5 C s 188 0.786875 7 C s
304 -0.746619 11 C s 273 0.693326 10 C py
14 -0.652477 1 C s 248 -0.652656 9 C py
Vector 391 Occ=0.000000D+00 E= 5.108487D+00
MO Center= 1.1D-01, 4.5D-01, 3.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.509750 2 C s 286 -1.330963 10 C dxy
14 -1.293151 1 C s 124 1.140338 5 C py
126 1.115772 5 C s 182 1.112296 7 C py
180 -1.007769 7 C s 228 -0.989130 8 C dxy
184 0.974635 7 C s 201 -0.971653 7 C dyy
Vector 392 Occ=0.000000D+00 E= 5.118612D+00
MO Center= -1.7D+00, 1.1D+00, -3.4D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.244569 1 C s 43 -2.135489 2 C s
126 -1.411603 5 C s 44 1.213569 2 C px
39 1.049475 2 C s 188 -1.028790 7 C s
131 -1.019217 5 C px 124 0.927428 5 C py
8 -0.908539 1 C py 399 0.852265 16 H s
Vector 393 Occ=0.000000D+00 E= 5.122928D+00
MO Center= 3.7D-01, -1.5D+00, -3.7D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.879669 5 C s 217 1.572759 8 C s
188 1.536923 7 C s 304 -1.490367 11 C s
160 -1.386751 6 C px 131 1.349935 5 C px
248 -1.312088 9 C py 328 -1.175620 12 O pz
14 0.948369 1 C s 132 -0.948468 5 C py
Vector 394 Occ=0.000000D+00 E= 5.132366D+00
MO Center= 1.8D+00, 3.1D-01, 2.1D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 1.797707 6 C px 300 1.618070 11 C s
151 -1.483998 6 C s 248 1.489332 9 C py
217 -1.418384 8 C s 155 1.391721 6 C s
188 -1.387719 7 C s 180 1.342854 7 C s
169 -1.283249 6 C dxx 170 1.273044 6 C dxy
Vector 395 Occ=0.000000D+00 E= 5.143483D+00
MO Center= -1.1D+00, 1.2D+00, -6.5D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 -0.979235 6 C px 97 0.959066 4 O s
66 0.916843 3 O py 127 0.916526 5 C px
67 0.880422 3 O pz 184 0.844132 7 C s
209 -0.818939 8 C s 141 -0.778906 5 C dxy
101 0.764095 4 O s 39 -0.728268 2 C s
Vector 396 Occ=0.000000D+00 E= 5.242167D+00
MO Center= 1.4D+00, 8.0D-01, 3.6D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 4.747194 8 C dxx 201 -4.059550 7 C dyy
257 3.717828 9 C dxy 429 -3.598574 19 H s
419 3.559900 18 H s 273 3.213756 10 C py
180 -2.840994 7 C s 209 2.808911 8 C s
170 -2.752494 6 C dxy 199 -2.567671 7 C dxy
Vector 397 Occ=0.000000D+00 E= 5.256544D+00
MO Center= 5.8D-01, 6.1D-01, 3.4D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 3.948745 5 C py 272 -3.819451 10 C px
199 3.312212 7 C dxy 155 -3.126951 6 C s
227 -3.008937 8 C dxx 170 2.526589 6 C dxy
429 2.506744 19 H s 101 2.478129 4 O s
188 2.343580 7 C s 259 2.278266 9 C dyy
Vector 398 Occ=0.000000D+00 E= 5.339950D+00
MO Center= -3.1D-01, 7.1D-01, -4.1D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.248207 1 C s 217 3.036842 8 C s
101 2.950806 4 O s 43 -2.631078 2 C s
40 -2.350645 2 C px 159 -2.154410 6 C s
39 -2.097589 2 C s 141 1.870753 5 C dxy
44 1.851546 2 C px 228 1.704621 8 C dxy
Vector 399 Occ=0.000000D+00 E= 5.370630D+00
MO Center= -3.5D-01, 5.0D-01, -3.6D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.543522 1 C s 128 -3.368933 5 C py
43 -2.933159 2 C s 272 2.711206 10 C px
155 2.125489 6 C s 44 1.967625 2 C px
271 -1.803153 10 C s 40 -1.668210 2 C px
157 -1.662465 6 C py 141 -1.603762 5 C dxy
Vector 400 Occ=0.000000D+00 E= 5.428704D+00
MO Center= 8.0D-01, -1.6D+00, -1.9D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 3.582347 10 C dxy 273 -2.893536 10 C py
141 -2.761225 5 C dxy 124 -2.172940 5 C py
302 -1.865383 11 C py 358 -1.729661 13 O s
288 -1.657582 10 C dyy 128 -1.628148 5 C py
127 1.561387 5 C px 301 -1.512599 11 C px
Vector 401 Occ=0.000000D+00 E= 5.638635D+00
MO Center= -1.3D+00, 5.3D-01, 1.6D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
273 3.273196 10 C py 271 2.907987 10 C s
140 -2.495042 5 C dxx 217 2.502333 8 C s
170 -2.368889 6 C dxy 127 -2.277940 5 C px
39 2.235075 2 C s 300 2.211940 11 C s
128 2.165739 5 C py 43 -2.037511 2 C s
Vector 402 Occ=0.000000D+00 E= 5.770509D+00
MO Center= -6.4D-01, -2.0D+00, 1.4D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 3.471477 10 C s 126 -2.911654 5 C s
272 -2.267240 10 C px 285 -2.260487 10 C dxx
300 -1.935444 11 C s 362 1.800317 13 O s
329 -1.725415 12 O s 302 -1.656430 11 C py
143 1.615479 5 C dyy 356 -1.618057 13 O py
Vector 403 Occ=0.000000D+00 E= 5.946338D+00
MO Center= -9.8D-01, 3.8D-01, 2.9D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.721216 6 C s 271 4.523145 10 C s
127 -4.244360 5 C px 242 -3.815021 9 C s
184 -3.085360 7 C s 126 -2.972848 5 C s
272 2.903863 10 C px 273 2.424136 10 C py
170 -2.288694 6 C dxy 213 2.076100 8 C s
Vector 404 Occ=0.000000D+00 E= 6.130046D+00
MO Center= -3.3D-01, -2.1D+00, 2.6D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 3.397918 10 C dxy 155 2.550871 6 C s
242 -1.933488 9 C s 257 1.922678 9 C dxy
143 1.808651 5 C dyy 298 -1.711759 11 C py
126 -1.596488 5 C s 128 -1.594800 5 C py
184 -1.536070 7 C s 272 1.436204 10 C px
Vector 405 Occ=0.000000D+00 E= 6.328105D+00
MO Center= -1.6D+00, 1.5D+00, -8.8D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 2.352559 2 C s 155 -2.242455 6 C s
38 -2.000628 2 C pz 39 -1.998474 2 C s
37 1.843894 2 C py 67 -1.601004 3 O pz
66 1.514272 3 O py 126 1.446728 5 C s
57 -1.373825 2 C dyz 184 1.369176 7 C s
Vector 406 Occ=0.000000D+00 E= 6.470310D+00
MO Center= 4.7D-01, -2.6D+00, -2.6D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 2.708793 9 C s 315 2.451861 11 C dxy
297 -2.150351 11 C px 285 1.917519 10 C dxx
298 1.866337 11 C py 317 -1.833951 11 C dyy
296 -1.645609 11 C s 238 -1.587859 9 C s
327 1.586701 12 O py 329 1.509893 12 O s
Vector 407 Occ=0.000000D+00 E= 6.824382D+00
MO Center= 6.0D-01, -2.7D+00, -3.8D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.369589 5 C s 339 -1.273592 12 O dxz
341 -0.998480 12 O dyz 272 0.780649 10 C px
273 -0.770448 10 C py 368 -0.755319 13 O dxz
345 0.638063 12 O dxz 155 -0.623839 6 C s
347 0.508777 12 O dyz 301 -0.448177 11 C px
Vector 408 Occ=0.000000D+00 E= 6.837145D+00
MO Center= -1.5D+00, 1.5D+00, -1.0D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 1.313861 3 O dxy 156 -1.262130 6 C px
78 1.112303 3 O dxz 97 1.016154 4 O s
126 -0.853314 5 C s 128 -0.837200 5 C py
83 -0.697835 3 O dxy 184 0.617658 7 C s
185 -0.603627 7 C px 84 -0.597949 3 O dxz
Vector 409 Occ=0.000000D+00 E= 6.901888D+00
MO Center= -1.5D+00, 1.6D+00, -1.1D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 1.426079 5 C px 101 1.297074 4 O s
97 1.229125 4 O s 155 -1.064204 6 C s
39 -0.994249 2 C s 184 0.991367 7 C s
273 -0.996112 10 C py 80 0.913632 3 O dyz
76 -0.829705 3 O dxx 271 -0.829457 10 C s
Vector 410 Occ=0.000000D+00 E= 6.917322D+00
MO Center= -5.5D-01, -2.3D+00, 1.3D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
370 1.510740 13 O dyz 217 1.340628 8 C s
272 -1.328780 10 C px 128 1.213333 5 C py
97 1.191755 4 O s 155 -1.190148 6 C s
242 1.047906 9 C s 376 -0.924485 13 O dyz
160 -0.806199 6 C px 159 -0.722903 6 C s
Vector 411 Occ=0.000000D+00 E= 6.945511D+00
MO Center= 8.6D-01, -2.7D+00, -4.9D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.507994 5 C s 301 -1.270812 11 C px
273 -1.248608 10 C py 358 -1.206503 13 O s
338 1.099029 12 O dxy 315 1.066037 11 C dxy
127 1.045418 5 C px 329 1.018797 12 O s
362 -0.943627 13 O s 271 -0.923034 10 C s
Vector 412 Occ=0.000000D+00 E= 7.020532D+00
MO Center= -1.3D+00, 5.6D-01, -4.8D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 1.770238 5 C py 155 -1.419350 6 C s
272 -1.356031 10 C px 271 1.346941 10 C s
141 -1.002867 5 C dxy 242 0.902075 9 C s
273 0.819318 10 C py 107 0.782313 4 O dxz
170 -0.768995 6 C dxy 81 -0.648787 3 O dzz
Vector 413 Occ=0.000000D+00 E= 7.027901D+00
MO Center= -6.8D-01, -1.6D+00, -1.2D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 1.296638 13 O dxz 155 1.146765 6 C s
374 -0.922474 13 O dxz 271 -0.886301 10 C s
170 0.857787 6 C dxy 128 -0.804816 5 C py
43 0.689646 2 C s 286 -0.656319 10 C dxy
339 -0.589304 12 O dxz 141 0.565592 5 C dxy
Vector 414 Occ=0.000000D+00 E= 7.070733D+00
MO Center= -1.2D+00, 4.7D-01, 7.5D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.776657 4 O s 217 1.427335 8 C s
155 -1.362005 6 C s 109 1.344443 4 O dyz
126 1.127234 5 C s 122 -1.120445 5 C s
115 -1.014311 4 O dyz 140 -0.997908 5 C dxx
55 -0.823376 2 C dxz 160 -0.817155 6 C px
Vector 415 Occ=0.000000D+00 E= 7.123546D+00
MO Center= -9.1D-03, -1.6D+00, -2.3D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 1.050380 11 C dxy 341 -0.879304 12 O dyz
126 0.861746 5 C s 347 0.711238 12 O dyz
286 0.695786 10 C dxy 339 0.647550 12 O dxz
43 -0.613483 2 C s 170 -0.591174 6 C dxy
128 -0.576264 5 C py 345 -0.525276 12 O dxz
Vector 416 Occ=0.000000D+00 E= 7.133921D+00
MO Center= -6.4D-01, -6.0D-01, -2.5D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 1.217798 10 C dxy 170 -1.067461 6 C dxy
257 0.867017 9 C dxy 341 0.772077 12 O dyz
143 0.763580 5 C dyy 199 -0.691897 7 C dxy
107 0.686489 4 O dxz 409 -0.645564 17 H s
140 -0.577304 5 C dxx 347 -0.578862 12 O dyz
Vector 417 Occ=0.000000D+00 E= 7.198409D+00
MO Center= -1.1D+00, 3.5D-02, 1.6D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 1.275202 5 C dxy 286 1.238568 10 C dxy
107 -1.120410 4 O dxz 106 -1.037076 4 O dxy
113 0.966599 4 O dxz 97 0.941649 4 O s
257 0.940655 9 C dxy 112 0.917833 4 O dxy
271 -0.860235 10 C s 128 -0.836697 5 C py
Vector 418 Occ=0.000000D+00 E= 7.280190D+00
MO Center= -4.1D-01, -1.9D+00, -1.1D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 4.522873 13 O s 329 -3.040522 12 O s
301 2.923942 11 C px 126 -2.073132 5 C s
272 -2.074796 10 C px 68 1.597009 3 O s
333 -1.528055 12 O s 302 -1.471587 11 C py
362 1.400166 13 O s 271 1.334791 10 C s
Vector 419 Occ=0.000000D+00 E= 7.294405D+00
MO Center= -1.3D+00, 9.6D-01, -7.7D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.425798 3 O s 39 2.019008 2 C s
42 1.990520 2 C pz 101 -1.905635 4 O s
41 -1.821655 2 C py 56 -1.429687 2 C dyy
58 -1.361256 2 C dzz 300 1.340936 11 C s
69 -1.237146 3 O px 71 1.217607 3 O pz
Vector 420 Occ=0.000000D+00 E= 7.329080D+00
MO Center= 1.2D-01, -1.6D+00, -5.0D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.714250 3 O s 329 2.372711 12 O s
317 -2.163244 11 C dyy 286 1.918875 10 C dxy
97 1.770510 4 O s 242 1.610771 9 C s
271 -1.400585 10 C s 155 -1.263071 6 C s
330 -1.256050 12 O px 257 1.194169 9 C dxy
Vector 421 Occ=0.000000D+00 E= 7.367453D+00
MO Center= -6.8D-01, -2.5D-01, -5.6D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.897218 3 O s 97 2.699482 4 O s
53 -1.877829 2 C dxx 358 1.787697 13 O s
10 -1.597125 1 C s 39 1.297606 2 C s
35 -1.267715 2 C s 71 1.106847 3 O pz
86 -1.109610 3 O dyz 127 1.083918 5 C px
Vector 422 Occ=0.000000D+00 E= 7.391368D+00
MO Center= -1.4D-01, -1.9D+00, -2.3D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 4.372625 13 O s 329 3.876536 12 O s
314 -2.514354 11 C dxx 126 2.493295 5 C s
68 -2.092767 3 O s 242 2.034298 9 C s
296 -1.935755 11 C s 317 -1.818800 11 C dyy
331 1.698725 12 O py 273 -1.612025 10 C py
Vector 423 Occ=0.000000D+00 E= 7.468784D+00
MO Center= -1.1D+00, -1.1D-01, 1.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.788221 5 C s 97 2.209836 4 O s
14 -2.198730 1 C s 43 1.899710 2 C s
155 -1.760663 6 C s 271 -1.670857 10 C s
213 -1.525974 8 C s 35 -1.408499 2 C s
57 1.413548 2 C dyz 68 1.386315 3 O s
Vector 424 Occ=0.000000D+00 E= 7.494064D+00
MO Center= -8.6D-01, -1.3D+00, 1.1D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 2.349449 12 O s 126 1.963127 5 C s
300 1.915876 11 C s 217 1.830164 8 C s
159 -1.793430 6 C s 304 1.712884 11 C s
314 -1.602345 11 C dxx 141 1.563944 5 C dxy
296 -1.463459 11 C s 315 -1.445072 11 C dxy
Vector 425 Occ=0.000000D+00 E= 7.582321D+00
MO Center= -1.0D+00, -5.5D-01, 2.8D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.873603 4 O s 127 2.462070 5 C px
155 -2.465033 6 C s 98 2.383517 4 O px
122 -2.001796 5 C s 242 1.571071 9 C s
271 -1.568341 10 C s 272 -1.421593 10 C px
140 -1.269134 5 C dxx 143 -1.265297 5 C dyy
Vector 426 Occ=0.000000D+00 E= 7.650167D+00
MO Center= -8.9D-01, -1.3D+00, 2.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
273 -2.347331 10 C py 97 2.158760 4 O s
127 2.015607 5 C px 358 2.023883 13 O s
449 -1.881171 21 H s 98 1.838504 4 O px
126 1.687274 5 C s 140 -1.665042 5 C dxx
122 -1.573558 5 C s 373 -1.416580 13 O dxy
Vector 427 Occ=0.000000D+00 E= 8.614676D+00
MO Center= 1.8D+00, 7.1D-01, 3.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 3.546695 8 C s 126 3.427493 5 C s
180 3.324683 7 C s 238 3.067667 9 C s
151 3.038767 6 C s 14 2.750472 1 C s
184 2.580613 7 C s 267 2.477308 10 C s
43 -2.407873 2 C s 242 2.080894 9 C s
Vector 428 Occ=0.000000D+00 E= 8.742944D+00
MO Center= 1.5D+00, 4.6D-01, 3.0D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 -3.766657 9 C s 151 3.699961 6 C s
267 -3.567992 10 C s 180 3.036247 7 C s
271 -2.694869 10 C s 184 2.635718 7 C s
155 2.468687 6 C s 242 -2.270065 9 C s
284 1.675789 10 C dzz 255 1.662091 9 C dzz
Vector 429 Occ=0.000000D+00 E= 8.752394D+00
MO Center= 1.2D+00, 5.1D-01, 3.2D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.086505 5 C s 122 3.648876 5 C s
209 -3.523037 8 C s 213 -3.106001 8 C s
267 3.002468 10 C s 151 2.447989 6 C s
140 -2.422184 5 C dxx 134 -2.032479 5 C dxx
139 -2.039798 5 C dzz 137 -2.003138 5 C dyy
Vector 430 Occ=0.000000D+00 E= 8.825922D+00
MO Center= -3.2D+00, 8.4D-01, -2.1D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.250127 1 C s 6 6.041816 1 C s
39 3.874177 2 C s 14 3.564428 1 C s
43 -3.361792 2 C s 18 -2.863250 1 C dxx
21 -2.862550 1 C dyy 23 -2.861020 1 C dzz
35 2.586858 2 C s 27 -2.221540 1 C dyy
Vector 431 Occ=0.000000D+00 E= 8.898219D+00
MO Center= -1.5D+00, 1.7D-01, -3.0D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.283637 2 C s 10 -4.751248 1 C s
35 4.099589 2 C s 300 -3.839368 11 C s
296 -3.062751 11 C s 50 -2.356741 2 C dyy
52 -2.361203 2 C dzz 56 -2.345789 2 C dyy
58 -2.354354 2 C dzz 47 -2.301765 2 C dxx
Vector 432 Occ=0.000000D+00 E= 8.907097D+00
MO Center= -3.4D-01, -1.0D+00, -1.7D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 6.852579 11 C s 39 5.425496 2 C s
296 4.620469 11 C s 10 -3.176511 1 C s
304 2.632466 11 C s 308 -2.503405 11 C dxx
311 -2.507763 11 C dyy 313 -2.496317 11 C dzz
35 2.482492 2 C s 314 -2.473414 11 C dxx
Vector 433 Occ=0.000000D+00 E= 8.975958D+00
MO Center= 1.5D+00, 6.9D-01, 3.4D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.798034 7 C s 271 5.312920 10 C s
155 -4.638354 6 C s 242 -4.215500 9 C s
188 -3.515210 7 C s 304 3.424601 11 C s
180 3.321474 7 C s 151 -2.745918 6 C s
267 2.659840 10 C s 300 -2.585290 11 C s
Vector 434 Occ=0.000000D+00 E= 8.994057D+00
MO Center= 1.6D+00, 4.8D-01, 2.9D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.104530 5 C s 213 5.663276 8 C s
217 -4.366485 8 C s 155 -4.306315 6 C s
159 3.657481 6 C s 242 -3.347679 9 C s
209 3.291674 8 C s 271 -2.699113 10 C s
122 2.524114 5 C s 140 -2.356425 5 C dxx
Vector 435 Occ=0.000000D+00 E= 9.104838D+00
MO Center= 1.4D+00, 3.7D-01, 2.8D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.196023 5 C s 271 -8.165551 10 C s
242 6.973185 9 C s 155 -6.608033 6 C s
213 -6.209305 8 C s 184 5.979678 7 C s
300 2.943333 11 C s 238 2.336446 9 C s
209 -2.130801 8 C s 267 -2.071197 10 C s
Vector 436 Occ=0.000000D+00 E= 1.773342D+01
MO Center= -1.3D-01, -2.4D+00, -1.5D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
354 5.864683 13 O s 325 4.973063 12 O s
358 4.329587 13 O s 329 3.919685 12 O s
217 2.862992 8 C s 366 -2.488998 13 O dxx
369 -2.490916 13 O dyy 371 -2.499937 13 O dzz
337 -2.104490 12 O dxx 340 -2.109151 12 O dyy
Vector 437 Occ=0.000000D+00 E= 1.786003D+01
MO Center= -1.5D+00, 1.6D+00, -1.1D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 7.212942 3 O s 68 6.859210 3 O s
76 -3.158637 3 O dxx 79 -3.163479 3 O dyy
81 -3.164107 3 O dzz 217 -2.726426 8 C s
82 -2.711928 3 O dxx 85 -2.667693 3 O dyy
87 -2.660249 3 O dzz 72 -2.459543 3 O s
Vector 438 Occ=0.000000D+00 E= 1.797901D+01
MO Center= 6.8D-02, -2.2D+00, -2.0D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 6.025665 12 O s 325 5.376297 12 O s
358 -4.785257 13 O s 354 -4.291677 13 O s
126 2.854600 5 C s 97 2.645660 4 O s
93 2.430105 4 O s 337 -2.401175 12 O dxx
340 -2.409222 12 O dyy 342 -2.406319 12 O dzz
Vector 439 Occ=0.000000D+00 E= 1.801690D+01
MO Center= -1.1D+00, -5.6D-03, 3.2D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.476129 4 O s 93 6.687499 4 O s
108 -3.053602 4 O dyy 105 -3.031903 4 O dxx
110 -3.045069 4 O dzz 111 -2.855869 4 O dxx
116 -2.769493 4 O dzz 114 -2.753748 4 O dyy
127 2.327998 5 C px 68 -2.231779 3 O s
Vector 440 Occ=0.000000D+00 E= 3.482411D+01
MO Center= 1.8D+00, 6.3D-01, 3.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.062994 5 C s 242 3.250800 9 C s
209 3.229239 8 C s 14 3.167829 1 C s
184 3.126686 7 C s 151 2.854524 6 C s
238 2.720087 9 C s 180 2.681688 7 C s
43 -2.441096 2 C s 213 2.185866 8 C s
Vector 441 Occ=0.000000D+00 E= 3.534970D+01
MO Center= -3.1D+00, 8.1D-01, -1.6D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.649993 1 C s 6 5.646760 1 C s
14 4.406990 1 C s 43 -4.189908 2 C s
2 -4.161846 1 C s 39 3.895853 2 C s
18 -2.547470 1 C dxx 21 -2.536548 1 C dyy
23 -2.534432 1 C dzz 24 -2.488840 1 C dxx
Vector 442 Occ=0.000000D+00 E= 3.582258D+01
MO Center= 1.5D+00, 1.1D-01, 2.3D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 6.994610 11 C s 184 -5.843915 7 C s
242 4.359306 9 C s 271 -4.276718 10 C s
180 -4.012637 7 C s 176 3.139851 7 C s
296 2.797850 11 C s 43 2.697519 2 C s
292 -2.694349 11 C s 14 -2.547509 1 C s
Vector 443 Occ=0.000000D+00 E= 3.588397D+01
MO Center= -2.0D+00, 1.0D+00, -3.2D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.610675 2 C s 10 -5.902116 1 C s
35 4.239032 2 C s 31 -4.174725 2 C s
53 -3.371814 2 C dxx 56 -3.309533 2 C dyy
58 -3.237869 2 C dzz 50 -2.569074 2 C dyy
52 -2.566578 2 C dzz 47 -2.532184 2 C dxx
Vector 444 Occ=0.000000D+00 E= 3.596506D+01
MO Center= 1.7D+00, 9.7D-01, 3.9D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.140747 6 C s 213 -5.472403 8 C s
217 4.928287 8 C s 242 4.474540 9 C s
151 3.628482 6 C s 209 -3.295030 8 C s
147 -3.144095 6 C s 160 -2.874480 6 C px
172 -2.717825 6 C dyy 205 2.721938 8 C s
Vector 445 Occ=0.000000D+00 E= 3.614677D+01
MO Center= 1.3D+00, -4.9D-01, 1.0D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.682153 8 C s 304 -5.273774 11 C s
188 4.728848 7 C s 184 -4.182067 7 C s
267 -3.895264 10 C s 300 -3.876244 11 C s
271 -3.777129 10 C s 296 -3.619599 11 C s
209 3.117124 8 C s 159 3.037185 6 C s
Vector 446 Occ=0.000000D+00 E= 3.629925D+01
MO Center= 1.2D+00, -4.6D-01, 1.2D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 5.051775 10 C s 300 -4.566181 11 C s
238 4.524045 9 C s 126 -4.226672 5 C s
151 -3.435885 6 C s 234 -2.805759 9 C s
285 -2.387089 10 C dxx 217 2.324891 8 C s
127 -2.300069 5 C px 292 2.234640 11 C s
Vector 447 Occ=0.000000D+00 E= 3.639047D+01
MO Center= 7.2D-01, 2.5D-01, 2.6D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.822515 5 C s 122 3.691460 5 C s
242 -3.255994 9 C s 267 3.241927 10 C s
180 -3.111926 7 C s 118 -3.060370 5 C s
140 -2.965984 5 C dxx 217 -2.697470 8 C s
271 2.628811 10 C s 300 -2.630831 11 C s
Vector 448 Occ=0.000000D+00 E= 3.685888D+01
MO Center= 9.3D-01, 3.9D-01, 3.1D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.100871 5 C s 271 -5.780188 10 C s
155 -4.484167 6 C s 122 4.085706 5 C s
242 3.901589 9 C s 300 3.598897 11 C s
118 -3.083470 5 C s 151 -2.956061 6 C s
209 -2.938560 8 C s 238 2.941103 9 C s
Vector 449 Occ=0.000000D+00 E= 6.723044D+01
MO Center= 1.2D-01, -2.4D+00, -2.9D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 4.692156 12 O s 325 3.912616 12 O s
354 3.425158 13 O s 358 3.308233 13 O s
321 -3.187333 12 O s 217 2.830978 8 C s
350 -2.734384 13 O s 159 -2.052726 6 C s
320 1.994969 12 O s 343 -1.825438 12 O dxx
Vector 450 Occ=0.000000D+00 E= 6.770005D+01
MO Center= -1.5D+00, 1.6D+00, -1.1D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.320513 3 O s 64 5.004557 3 O s
60 -4.225195 3 O s 217 -2.645273 8 C s
59 2.627468 3 O s 82 -2.538128 3 O dxx
85 -2.503677 3 O dyy 72 -2.488590 3 O s
87 -2.499241 3 O dzz 76 -2.301461 3 O dxx
Vector 451 Occ=0.000000D+00 E= 6.809426D+01
MO Center= -4.4D-02, -2.6D+00, -1.5D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 -6.002986 13 O s 329 5.909595 12 O s
354 -3.806933 13 O s 325 3.350430 12 O s
350 3.275696 13 O s 321 -2.926507 12 O s
126 2.666339 5 C s 272 2.217663 10 C px
377 2.053320 13 O dzz 349 -2.026900 13 O s
Vector 452 Occ=0.000000D+00 E= 6.897006D+01
MO Center= -1.2D+00, 3.3D-01, 4.7D-01, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.797119 4 O s 93 5.083793 4 O s
89 -4.475412 4 O s 217 -3.204416 8 C s
127 3.145389 5 C px 111 -3.046173 4 O dxx
116 -2.949800 4 O dzz 114 -2.919176 4 O dyy
88 2.742300 4 O s 108 -2.495112 4 O dyy
center of mass
--------------
x = 0.03154906 y = -0.05527859 z = -0.01263617
moments of inertia (a.u.)
------------------
1819.689408418404 263.346883980424 -217.339753712209
263.346883980424 2326.023278625086 -40.227957024490
-217.339753712209 -40.227957024490 3814.803945950495
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -47.000000 -47.000000 94.000000
1 1 0 0 -0.643890 -0.247882 -0.247882 -0.148125
1 0 1 0 1.599711 0.833040 0.833040 -0.066368
1 0 0 1 0.867463 0.196111 0.196111 0.475241
2 2 0 0 -42.528054 -629.261430 -629.261430 1215.994807
2 1 1 0 2.948234 67.166555 67.166555 -131.384875
2 1 0 1 -0.317582 -57.241042 -57.241042 114.164502
2 0 2 0 -65.308358 -465.743663 -465.743663 866.178968
2 0 1 1 1.722586 -12.284774 -12.284774 26.292134
2 0 0 2 -58.185514 -73.046958 -73.046958 87.908403
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 21
No. of electrons : 94
Alpha electrons : 47
Beta electrons : 47
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: 457
number of shells: 191
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-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.
--- ---------- --------- --------- ---------
C 0.70 49 20.0 434
O 0.60 49 18.0 434
H 0.35 45 21.0 434
Grid pruning is: on
Number of quadrature shells: 997
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=pbe0 formula=C9H8O4 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -6.548272 1.444655 -0.285485 -0.001553 -0.000697 0.000620
2 C -3.825251 2.037345 -0.760058 0.001712 0.002592 -0.002715
3 O -2.989957 3.462035 -2.281736 -0.000472 -0.001257 0.001309
4 O -2.322893 0.641161 0.865278 -0.001081 -0.002026 0.001101
5 C 0.298930 0.874019 0.674367 0.001018 0.000528 -0.000506
6 C 1.415024 3.202956 1.081924 -0.001171 0.000645 0.000209
7 C 4.022823 3.410155 0.997877 0.000621 0.001257 0.000257
8 C 5.499331 1.293900 0.510044 0.001179 0.000003 -0.000079
9 C 4.356611 -1.021698 0.116753 0.000763 -0.001100 -0.000191
10 C 1.733959 -1.284795 0.198260 -0.000701 -0.000071 0.000103
11 C 0.715975 -3.901198 -0.224440 0.003008 -0.001427 -0.001163
12 O 2.025641 -5.594915 -0.957582 -0.001620 0.001144 0.000589
13 O -1.733430 -4.298944 0.293811 -0.001864 0.000317 0.000467
14 H -6.987887 1.642830 1.716198 -0.000038 0.000049 -0.000208
15 H -6.934441 -0.508820 -0.822757 -0.000044 0.000232 0.000014
16 H -7.715192 2.705357 -1.406187 0.000205 -0.000068 0.000110
17 H 0.242526 4.834516 1.443026 0.000204 -0.000247 -0.000028
18 H 4.897893 5.231253 1.312967 -0.000162 -0.000312 -0.000060
19 H 7.536165 1.451733 0.442946 -0.000343 -0.000076 0.000009
20 H 5.456330 -2.700839 -0.265400 -0.000022 0.000524 0.000117
21 H -2.493187 -2.729134 0.840843 0.000362 -0.000010 0.000046
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.06 | 105.45 |
----------------------------------------
| WALL | 0.06 | 105.68 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 1 -648.17875537 -4.7D-04 0.00198 0.00052 0.02076 0.05309 2626.0
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 1.49593 0.00157
2 Stretch 1 14 1.08955 -0.00019
3 Stretch 1 15 1.09142 -0.00022
4 Stretch 1 16 1.08540 -0.00022
5 Stretch 2 3 1.18835 -0.00186
6 Stretch 2 4 1.38480 0.00110
7 Stretch 4 5 1.39653 0.00138
8 Stretch 5 6 1.38355 0.00053
9 Stretch 5 10 1.39471 0.00002
10 Stretch 6 7 1.38505 0.00100
11 Stretch 6 17 1.08024 -0.00032
12 Stretch 7 8 1.38969 0.00098
13 Stretch 7 18 1.08209 -0.00036
14 Stretch 8 9 1.38220 0.00079
15 Stretch 8 19 1.08166 -0.00035
16 Stretch 9 10 1.39548 0.00105
17 Stretch 9 20 1.08125 -0.00046
18 Stretch 10 11 1.50239 0.00003
19 Stretch 11 12 1.19756 -0.00198
20 Stretch 11 13 1.34148 0.00151
21 Stretch 13 21 0.96722 -0.00014
22 Bend 1 2 3 127.23327 0.00018
23 Bend 1 2 4 109.68670 -0.00008
24 Bend 2 1 14 110.40764 0.00006
25 Bend 2 1 15 109.58487 0.00008
26 Bend 2 1 16 109.11244 -0.00011
27 Bend 2 4 5 118.57736 -0.00076
28 Bend 3 2 4 123.07922 -0.00010
29 Bend 4 5 6 119.43368 0.00023
30 Bend 4 5 10 118.79751 -0.00060
31 Bend 5 6 7 119.39534 -0.00009
32 Bend 5 6 17 119.62594 0.00006
33 Bend 5 10 9 117.73366 0.00024
34 Bend 5 10 11 125.90979 -0.00108
35 Bend 6 5 10 121.69216 0.00038
36 Bend 6 7 8 120.15578 -0.00015
37 Bend 6 7 18 119.46725 0.00007
38 Bend 7 6 17 120.97618 0.00003
39 Bend 7 8 9 119.76206 -0.00012
40 Bend 7 8 19 120.27342 0.00009
41 Bend 8 7 18 120.37694 0.00008
42 Bend 8 9 10 121.25791 -0.00025
43 Bend 8 9 20 121.41533 -0.00002
44 Bend 9 8 19 119.96426 0.00003
45 Bend 9 10 11 116.35537 0.00084
46 Bend 10 9 20 117.32676 0.00027
47 Bend 10 11 12 122.03544 0.00082
48 Bend 10 11 13 117.42596 -0.00095
49 Bend 11 13 21 109.15120 -0.00030
50 Bend 12 11 13 120.52888 0.00013
51 Bend 14 1 15 107.72434 -0.00000
52 Bend 14 1 16 110.52150 -0.00001
53 Bend 15 1 16 109.46939 -0.00000
54 Torsion 1 2 4 5 178.26885 0.00011
55 Torsion 2 4 5 6 61.20257 -0.00002
56 Torsion 2 4 5 10 -121.92641 -0.00001
57 Torsion 3 2 1 14 -128.65825 0.00006
58 Torsion 3 2 1 15 112.84288 -0.00002
59 Torsion 3 2 1 16 -7.00487 0.00000
60 Torsion 3 2 4 5 -1.42459 0.00008
61 Torsion 4 2 1 14 51.66438 0.00003
62 Torsion 4 2 1 15 -66.83450 -0.00005
63 Torsion 4 2 1 16 173.31775 -0.00003
64 Torsion 4 5 6 7 177.28101 -0.00000
65 Torsion 4 5 6 17 -3.29315 -0.00000
66 Torsion 4 5 10 9 -177.47513 -0.00002
67 Torsion 4 5 10 11 2.11375 -0.00004
68 Torsion 5 6 7 8 -0.04836 -0.00000
69 Torsion 5 6 7 18 179.89014 -0.00001
70 Torsion 5 10 9 8 0.41244 0.00000
71 Torsion 5 10 9 20 -179.60792 -0.00001
72 Torsion 5 10 11 12 169.69839 -0.00005
73 Torsion 5 10 11 13 -11.43128 -0.00004
74 Torsion 6 5 10 9 -0.67789 -0.00002
75 Torsion 6 5 10 11 178.91099 -0.00004
76 Torsion 6 7 8 9 -0.20801 -0.00001
77 Torsion 6 7 8 19 179.97889 0.00000
78 Torsion 7 6 5 10 0.50366 0.00002
79 Torsion 7 8 9 10 0.01942 0.00001
80 Torsion 7 8 9 20 -179.95939 0.00002
81 Torsion 8 7 6 17 -179.46624 -0.00000
82 Torsion 8 9 10 11 -179.21595 0.00003
83 Torsion 9 8 7 18 179.85405 -0.00001
84 Torsion 9 10 11 12 -10.70772 -0.00007
85 Torsion 9 10 11 13 168.16261 -0.00006
86 Torsion 10 5 6 17 179.92950 0.00002
87 Torsion 10 9 8 19 179.83309 -0.00000
88 Torsion 10 11 13 21 1.69989 -0.00007
89 Torsion 11 10 9 20 0.76369 0.00002
90 Torsion 12 11 13 21 -179.41186 -0.00005
91 Torsion 17 6 7 18 0.47226 -0.00001
92 Torsion 18 7 8 19 0.04096 0.00001
93 Torsion 19 8 9 20 -0.14571 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=pbe0 formula=C9H8O4 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 : 21
No. of electrons : 94
Alpha electrons : 47
Beta electrons : 47
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: 457
number of shells: 191
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-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.
--- ---------- --------- --------- ---------
C 0.70 49 20.0 434
O 0.60 49 18.0 434
H 0.35 45 21.0 434
Grid pruning is: on
Number of quadrature shells: 997
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 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.63134E-07
Largest S eigenvalue : 7.81667E-06
!! The overlap matrix has 5 vectors deemed linearly dependent with
eigenvalues:
4.63D-07 1.34D-06 3.47D-06 5.69D-06 7.82D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe0 formula=C9H8O4 charge=0 mult=1
Time after variat. SCF: 2633.0
Time prior to 1st pass: 2633.2
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.08 62083302
Stack Space remaining (MW): 62.26 62256188
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -648.1784685412 -1.43D+03 1.75D-04 2.12D-03 2692.4
d= 0,ls=0.0,diis 2 -648.1787729440 -3.04D-04 2.35D-05 5.76D-05 2751.6
d= 0,ls=0.0,diis 3 -648.1787672038 5.74D-06 1.34D-05 1.33D-04 2809.7
d= 0,ls=0.0,diis 4 -648.1787787905 -1.16D-05 4.16D-06 5.59D-06 2869.5
d= 0,ls=0.0,diis 5 -648.1787792642 -4.74D-07 1.11D-06 6.41D-07 2927.2
Total DFT energy = -648.178779264174
One electron energy = -2430.729554191455
Coulomb energy = 1088.161582959181
Exchange-Corr. energy = -85.541131925946
Nuclear repulsion energy = 779.930323894047
Numeric. integr. density = 93.999996252325
Total iterative time = 294.1s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.930111D+01
MO Center= -1.2D+00, 3.5D-01, 4.6D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.552835 4 O s 89 0.464187 4 O s
97 0.040684 4 O s
Vector 2 Occ=2.000000D+00 E=-1.925473D+01
MO Center= -9.1D-01, -2.3D+00, 1.5D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
349 0.552775 13 O s 350 0.464455 13 O s
358 0.031682 13 O s
Vector 3 Occ=2.000000D+00 E=-1.923219D+01
MO Center= -1.6D+00, 1.8D+00, -1.2D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.552749 3 O s 60 0.464515 3 O s
68 0.034511 3 O s
Vector 4 Occ=2.000000D+00 E=-1.919345D+01
MO Center= 1.1D+00, -3.0D+00, -5.0D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
320 0.552751 12 O s 321 0.464528 12 O s
329 0.034628 12 O s
Vector 5 Occ=2.000000D+00 E=-1.039182D+01
MO Center= -2.0D+00, 1.1D+00, -4.0D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565174 2 C s 31 0.455136 2 C s
39 0.078383 2 C s
Vector 6 Occ=2.000000D+00 E=-1.036367D+01
MO Center= 3.9D-01, -2.1D+00, -1.2D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
291 0.565208 11 C s 292 0.455023 11 C s
300 0.054822 11 C s 296 0.026080 11 C s
Vector 7 Occ=2.000000D+00 E=-1.032465D+01
MO Center= 1.5D-01, 4.6D-01, 3.6D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.565220 5 C s 118 0.454646 5 C s
126 0.047480 5 C s 122 0.029992 5 C s
Vector 8 Occ=2.000000D+00 E=-1.026759D+01
MO Center= 9.1D-01, -6.8D-01, 1.1D-01, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 0.565026 10 C s 263 0.454570 10 C s
271 0.036940 10 C s 267 0.032285 10 C s
Vector 9 Occ=2.000000D+00 E=-1.025983D+01
MO Center= -3.5D+00, 7.7D-01, -1.5D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565091 1 C s 2 0.455009 1 C s
10 0.055478 1 C s 14 0.031304 1 C s
6 0.027922 1 C s 43 -0.027129 2 C s
Vector 10 Occ=2.000000D+00 E=-1.025715D+01
MO Center= 2.1D+00, 1.8D+00, 5.3D-01, r^2= 8.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.556488 7 C s 176 0.447952 7 C s
146 0.095753 6 C s 147 0.077110 6 C s
184 0.041178 7 C s 180 0.031104 7 C s
Vector 11 Occ=2.000000D+00 E=-1.025518D+01
MO Center= 7.9D-01, 1.7D+00, 5.7D-01, r^2= 8.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.556906 6 C s 147 0.448161 6 C s
175 -0.095733 7 C s 176 -0.077015 7 C s
151 0.033962 6 C s 155 0.033730 6 C s
Vector 12 Occ=2.000000D+00 E=-1.025187D+01
MO Center= 2.3D+00, -5.3D-01, 6.7D-02, r^2= 5.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 0.561525 9 C s 234 0.451904 9 C s
204 0.062259 8 C s 205 0.050178 8 C s
238 0.033147 9 C s 242 0.031784 9 C s
Vector 13 Occ=2.000000D+00 E=-1.024880D+01
MO Center= 2.9D+00, 6.7D-01, 2.7D-01, r^2= 5.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 0.561221 8 C s 205 0.451718 8 C s
233 -0.062477 9 C s 234 -0.050211 9 C s
213 0.039518 8 C s 209 0.032713 8 C s
Vector 14 Occ=2.000000D+00 E=-1.182389D+00
MO Center= -1.3D+00, 7.2D-01, -4.4D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.416851 4 O s 97 0.254451 4 O s
64 0.232161 3 O s 35 0.197572 2 C s
68 0.148821 3 O s 89 -0.139564 4 O s
122 0.093350 5 C s 88 -0.090382 4 O s
31 -0.086427 2 C s 39 0.085260 2 C s
Vector 15 Occ=2.000000D+00 E=-1.142115D+00
MO Center= -2.6D-01, -2.2D+00, -4.9D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
354 0.408434 13 O s 325 0.241915 12 O s
358 0.242081 13 O s 296 0.221788 11 C s
350 -0.136970 13 O s 329 0.128037 12 O s
292 -0.095604 11 C s 349 -0.088808 13 O s
321 -0.082197 12 O s 64 -0.078372 3 O s
Vector 16 Occ=2.000000D+00 E=-1.097651D+00
MO Center= -1.5D+00, 1.2D+00, -5.6D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.415726 3 O s 93 -0.299461 4 O s
68 0.247801 3 O s 97 -0.199309 4 O s
60 -0.141932 3 O s 35 0.125596 2 C s
89 0.099998 4 O s 38 -0.094572 2 C pz
59 -0.092173 3 O s 37 0.086348 2 C py
Vector 17 Occ=2.000000D+00 E=-1.056435D+00
MO Center= 3.3D-01, -2.5D+00, -2.1D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 0.409413 12 O s 354 -0.314719 13 O s
329 0.281832 12 O s 358 -0.193251 13 O s
321 -0.140578 12 O s 297 0.112410 11 C px
350 0.105300 13 O s 296 0.099132 11 C s
320 -0.091205 12 O s 293 0.089763 11 C px
Vector 18 Occ=2.000000D+00 E=-9.176054D-01
MO Center= 1.3D+00, 4.9D-01, 2.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.214981 10 C s 122 0.212879 5 C s
238 0.200661 9 C s 151 0.196730 6 C s
180 0.197562 7 C s 209 0.183153 8 C s
93 -0.080766 4 O s 263 -0.080442 10 C s
271 0.078766 10 C s 118 -0.077272 5 C s
Vector 19 Occ=2.000000D+00 E=-8.317078D-01
MO Center= -9.7D-01, 7.0D-01, 7.7D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.271733 1 C s 35 0.201794 2 C s
209 0.180782 8 C s 122 -0.167570 5 C s
180 0.148887 7 C s 94 -0.125726 4 O px
68 -0.107030 3 O s 64 -0.103984 3 O s
238 0.104276 9 C s 2 -0.098788 1 C s
Vector 20 Occ=2.000000D+00 E=-8.128404D-01
MO Center= 1.1D+00, 3.5D-01, 2.6D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.278590 10 C s 151 -0.246300 6 C s
180 -0.223635 7 C s 238 0.200568 9 C s
263 -0.102180 10 C s 124 -0.088946 5 C py
147 0.088866 6 C s 6 0.085890 1 C s
296 0.085785 11 C s 176 0.084746 7 C s
Vector 21 Occ=2.000000D+00 E=-7.854664D-01
MO Center= -2.7D-01, 6.7D-01, 1.2D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.267724 1 C s 209 -0.233719 8 C s
122 0.191017 5 C s 151 0.173179 6 C s
238 -0.156911 9 C s 93 -0.111873 4 O s
2 -0.099235 1 C s 36 -0.090809 2 C px
205 0.085714 8 C s 10 0.080304 1 C s
Vector 22 Occ=2.000000D+00 E=-6.969703D-01
MO Center= -3.5D-01, 3.5D-01, 1.7D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.186731 4 O px 209 0.183466 8 C s
6 0.157172 1 C s 98 0.144900 4 O px
35 -0.142811 2 C s 296 -0.129322 11 C s
90 0.124509 4 O px 151 -0.119829 6 C s
267 -0.119735 10 C s 122 0.118883 5 C s
Vector 23 Occ=2.000000D+00 E=-6.805416D-01
MO Center= 1.1D+00, 2.5D-01, 2.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.238289 7 C s 238 -0.219223 9 C s
296 0.183743 11 C s 151 -0.155285 6 C s
124 -0.118555 5 C py 211 0.112790 8 C py
267 0.106697 10 C s 354 -0.104131 13 O s
268 -0.098190 10 C px 419 0.088138 18 H s
Vector 24 Occ=2.000000D+00 E=-6.449681D-01
MO Center= -3.3D-01, -1.6D+00, 1.6D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
355 0.247889 13 O px 296 0.206975 11 C s
351 0.166034 13 O px 359 0.159144 13 O px
449 -0.155942 21 H s 297 -0.131033 11 C px
325 -0.130657 12 O s 448 -0.127157 21 H s
356 -0.113101 13 O py 329 -0.109440 12 O s
Vector 25 Occ=2.000000D+00 E=-6.246744D-01
MO Center= 5.8D-01, 2.6D-01, 2.0D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.174861 5 C s 238 -0.149068 9 C s
269 0.147021 10 C py 35 0.143012 2 C s
123 0.127882 5 C px 151 -0.121580 6 C s
439 -0.102960 20 H s 265 0.100216 10 C py
242 -0.097840 9 C s 409 -0.097030 17 H s
Vector 26 Occ=2.000000D+00 E=-5.736734D-01
MO Center= 9.2D-01, -5.8D-02, 1.6D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.151494 8 C s 429 0.123882 19 H s
298 0.122597 11 C py 238 -0.121694 9 C s
93 -0.116172 4 O s 152 -0.115813 6 C px
296 0.107723 11 C s 356 0.107245 13 O py
180 -0.105259 7 C s 269 -0.105756 10 C py
Vector 27 Occ=2.000000D+00 E=-5.448450D-01
MO Center= -1.9D+00, 9.8D-01, -3.2D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.225729 2 C s 68 -0.167859 3 O s
36 -0.162279 2 C px 65 -0.161953 3 O px
7 0.151261 1 C px 64 -0.144430 3 O s
14 -0.141341 1 C s 69 -0.122361 3 O px
44 -0.113361 2 C px 61 -0.111513 3 O px
Vector 28 Occ=2.000000D+00 E=-5.423558D-01
MO Center= -3.5D-01, 7.9D-01, -1.1D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.185736 3 O s 68 0.163638 3 O s
94 -0.139101 4 O px 35 -0.129258 2 C s
67 -0.127616 3 O pz 95 -0.127103 4 O py
99 -0.120205 4 O py 98 -0.114402 4 O px
97 0.109509 4 O s 66 0.105068 3 O py
Vector 29 Occ=2.000000D+00 E=-5.362925D-01
MO Center= -7.4D-01, 6.0D-01, 5.2D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.198669 4 O pz 100 0.182100 4 O pz
92 0.133895 4 O pz 37 0.116351 2 C py
304 0.113942 11 C s 14 -0.112396 1 C s
66 0.102045 3 O py 272 0.092598 10 C px
38 0.091734 2 C pz 131 -0.091444 5 C px
Vector 30 Occ=2.000000D+00 E=-5.116448D-01
MO Center= 9.4D-01, 7.7D-01, 1.5D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.160002 7 C py 210 0.142779 8 C px
419 0.129979 18 H s 296 -0.120463 11 C s
178 0.110191 7 C py 429 0.102983 19 H s
269 0.099498 10 C py 124 -0.098969 5 C py
206 0.099212 8 C px 66 0.096319 3 O py
Vector 31 Occ=2.000000D+00 E=-4.973911D-01
MO Center= -7.1D-01, 6.5D-01, -1.3D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.159377 3 O pz 37 0.131753 2 C py
71 0.116747 3 O pz 181 -0.110048 7 C px
63 0.108830 3 O pz 379 0.104835 14 H s
211 -0.101840 8 C py 240 0.099516 9 C py
9 0.097047 1 C pz 68 -0.097292 3 O s
Vector 32 Occ=2.000000D+00 E=-4.767155D-01
MO Center= 6.4D-02, -1.8D+00, -1.3D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
299 0.224586 11 C pz 357 0.190296 13 O pz
361 0.161796 13 O pz 295 0.144901 11 C pz
353 0.126754 13 O pz 328 0.120036 12 O pz
327 -0.119391 12 O py 303 0.113238 11 C pz
332 0.103829 12 O pz 270 0.098178 10 C pz
Vector 33 Occ=2.000000D+00 E=-4.720321D-01
MO Center= 8.9D-01, -1.7D-01, 1.0D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.153723 6 C py 409 0.136920 17 H s
439 -0.137545 20 H s 240 0.120743 9 C py
239 -0.110426 9 C px 408 0.106584 17 H s
149 0.105743 6 C py 267 0.102975 10 C s
438 -0.103008 20 H s 122 -0.100260 5 C s
Vector 34 Occ=2.000000D+00 E=-4.645292D-01
MO Center= 6.6D-01, -1.3D+00, -1.3D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 0.211043 12 O s 325 0.186290 12 O s
327 -0.180776 12 O py 297 -0.135229 11 C px
323 -0.127420 12 O py 331 -0.123700 12 O py
326 0.118123 12 O px 328 -0.118497 12 O pz
298 0.110137 11 C py 239 -0.102489 9 C px
Vector 35 Occ=2.000000D+00 E=-4.569860D-01
MO Center= -2.1D+00, 5.0D-01, -3.0D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.174268 1 C py 399 0.148720 16 H s
96 -0.137697 4 O pz 68 0.136040 3 O s
66 0.127386 3 O py 67 -0.123975 3 O pz
389 -0.123643 15 H s 4 0.120611 1 C py
14 0.114709 1 C s 100 -0.115030 4 O pz
Vector 36 Occ=2.000000D+00 E=-4.477804D-01
MO Center= -1.7D+00, 7.7D-01, -6.0D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
399 0.184889 16 H s 7 -0.164641 1 C px
94 -0.141437 4 O px 9 -0.136865 1 C pz
398 0.128457 16 H s 98 -0.127377 4 O px
210 0.119144 8 C px 123 0.117401 5 C px
3 -0.112424 1 C px 93 0.108939 4 O s
Vector 37 Occ=2.000000D+00 E=-4.337546D-01
MO Center= -1.4D+00, 6.1D-01, 8.4D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.179048 4 O py 99 0.175460 4 O py
379 -0.153589 14 H s 128 -0.152080 5 C py
9 -0.148303 1 C pz 389 0.147612 15 H s
8 -0.124417 1 C py 91 0.121477 4 O py
211 -0.110050 8 C py 66 0.109102 3 O py
Vector 38 Occ=2.000000D+00 E=-4.286901D-01
MO Center= 5.0D-01, -4.7D-01, 2.0D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
356 0.221869 13 O py 358 -0.164654 13 O s
360 0.165280 13 O py 352 0.151493 13 O py
354 -0.138751 13 O s 181 0.130648 7 C px
152 -0.122374 6 C px 449 0.120590 21 H s
419 0.119801 18 H s 329 -0.110366 12 O s
Vector 39 Occ=2.000000D+00 E=-4.080435D-01
MO Center= 1.6D-01, 6.0D-01, -5.9D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.148347 3 O pz 183 -0.125264 7 C pz
125 -0.118469 5 C pz 71 0.115592 3 O pz
154 -0.116155 6 C pz 66 0.114791 3 O py
241 -0.114165 9 C pz 70 0.104130 3 O py
37 0.099819 2 C py 63 0.100049 3 O pz
Vector 40 Occ=2.000000D+00 E=-3.974696D-01
MO Center= 1.3D+00, 5.5D-01, 1.5D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.143920 7 C py 240 0.132803 9 C py
439 -0.116416 20 H s 212 -0.115311 8 C pz
211 -0.104649 8 C py 186 0.098854 7 C py
178 0.097227 7 C py 66 -0.092100 3 O py
124 0.089782 5 C py 236 0.089698 9 C py
Vector 41 Occ=2.000000D+00 E=-3.883035D-01
MO Center= 9.2D-01, -3.9D-02, 1.6D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
356 0.161473 13 O py 268 0.147000 10 C px
210 0.144570 8 C px 239 -0.142812 9 C px
360 0.126580 13 O py 429 0.123174 19 H s
152 0.110643 6 C px 181 -0.109621 7 C px
352 0.109721 13 O py 94 0.107394 4 O px
Vector 42 Occ=2.000000D+00 E=-3.631260D-01
MO Center= -1.2D-01, 2.8D-01, -2.4D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 0.225914 5 C py 95 -0.202681 4 O py
99 -0.202105 4 O py 91 -0.137494 4 O py
66 0.136080 3 O py 96 -0.135751 4 O pz
100 -0.136151 4 O pz 67 0.125387 3 O pz
356 -0.121292 13 O py 70 0.120168 3 O py
Vector 43 Occ=2.000000D+00 E=-3.397829D-01
MO Center= 8.0D-02, -2.2D+00, -9.7D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
357 0.304063 13 O pz 361 0.278770 13 O pz
328 -0.260470 12 O pz 332 -0.220151 12 O pz
353 0.202743 13 O pz 324 -0.173396 12 O pz
355 0.081693 13 O px 299 -0.079370 11 C pz
359 0.075692 13 O px 356 -0.071898 13 O py
Vector 44 Occ=2.000000D+00 E=-3.295795D-01
MO Center= -1.6D+00, 1.4D+00, -7.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.359031 3 O px 69 0.322304 3 O px
61 0.243187 3 O px 14 0.215726 1 C s
43 -0.163608 2 C s 44 0.144640 2 C px
95 -0.124429 4 O py 67 0.113741 3 O pz
99 -0.114289 4 O py 71 0.105503 3 O pz
Vector 45 Occ=2.000000D+00 E=-3.008624D-01
MO Center= 9.0D-01, -2.3D+00, -2.9D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
326 0.287623 12 O px 330 0.256136 12 O px
327 0.241977 12 O py 331 0.220993 12 O py
322 0.195739 12 O px 323 0.163823 12 O py
304 -0.125523 11 C s 355 0.123619 13 O px
269 0.122426 10 C py 300 -0.110324 11 C s
Vector 46 Occ=2.000000D+00 E=-2.907368D-01
MO Center= 1.3D+00, -6.1D-02, 1.4D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
270 0.223055 10 C pz 183 -0.198295 7 C pz
274 0.172208 10 C pz 187 -0.161361 7 C pz
241 0.141675 9 C pz 154 -0.140769 6 C pz
266 0.139165 10 C pz 328 -0.128986 12 O pz
179 -0.125006 7 C pz 327 0.123513 12 O py
Vector 47 Occ=2.000000D+00 E=-2.855228D-01
MO Center= 1.3D+00, 5.6D-01, 3.0D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.220961 5 C pz 212 -0.218507 8 C pz
129 0.188394 5 C pz 216 -0.181055 8 C pz
154 0.171196 6 C pz 241 -0.164616 9 C pz
158 0.139797 6 C pz 121 0.138205 5 C pz
208 -0.137750 8 C pz 245 -0.129487 9 C pz
Vector 48 Occ=0.000000D+00 E=-6.066032D-02
MO Center= 1.1D+00, -2.5D-01, 1.4D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 0.450696 10 C pz 133 -0.343321 5 C pz
187 0.270329 7 C pz 191 0.263204 7 C pz
274 0.243991 10 C pz 43 -0.235275 2 C s
131 -0.228189 5 C px 249 -0.226540 9 C pz
303 0.209878 11 C pz 183 0.201813 7 C pz
Vector 49 Occ=0.000000D+00 E=-3.501385D-02
MO Center= 3.2D-01, 8.0D-01, 7.0D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.663543 2 C s 14 -0.583980 1 C s
162 -0.461387 6 C pz 133 0.368173 5 C pz
131 0.362075 5 C px 217 0.322280 8 C s
160 -0.317068 6 C px 188 0.303757 7 C s
41 -0.282001 2 C py 249 -0.281608 9 C pz
Vector 50 Occ=0.000000D+00 E=-1.623405D-02
MO Center= -9.8D-01, 9.4D-01, 2.7D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.009400 1 C s 381 -0.728183 14 H s
411 -0.690320 17 H s 217 0.563908 8 C s
131 0.500774 5 C px 160 -0.426014 6 C px
44 0.391136 2 C px 391 0.341028 15 H s
42 0.318967 2 C pz 161 0.316652 6 C py
Vector 51 Occ=0.000000D+00 E=-1.095870D-02
MO Center= -2.8D+00, 7.8D-01, 4.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.607944 1 C s 217 1.237243 8 C s
43 -1.208332 2 C s 381 -1.209420 14 H s
411 -1.149402 17 H s 391 -1.040521 15 H s
160 -0.905969 6 C px 401 -0.627214 16 H s
246 0.571919 9 C s 219 0.511473 8 C py
Vector 52 Occ=0.000000D+00 E= 1.400415D-03
MO Center= 2.3D+00, 2.1D+00, 6.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.073346 1 C s 43 -2.463711 2 C s
421 2.450082 18 H s 217 -2.183354 8 C s
190 -1.792808 7 C py 431 1.795285 19 H s
131 -1.462468 5 C px 188 -1.146319 7 C s
160 1.013423 6 C px 411 0.976769 17 H s
Vector 53 Occ=0.000000D+00 E= 1.708415D-02
MO Center= 1.3D+00, 9.5D-01, 5.2D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
411 3.403282 17 H s 217 2.763005 8 C s
431 -2.664754 19 H s 161 -2.209150 6 C py
159 -2.188041 6 C s 218 1.914607 8 C px
441 -1.889107 20 H s 189 -1.807860 7 C px
248 -1.642246 9 C py 421 1.079410 18 H s
Vector 54 Occ=0.000000D+00 E= 2.545035D-02
MO Center= -2.3D+00, 6.9D-01, 3.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.296936 1 C s 43 -4.491868 2 C s
401 -2.730618 16 H s 411 1.861796 17 H s
451 1.870620 21 H s 131 -1.746539 5 C px
160 1.565364 6 C px 248 1.305870 9 C py
431 -1.307335 19 H s 161 -1.266487 6 C py
Vector 55 Occ=0.000000D+00 E= 3.269272D-02
MO Center= -1.9D+00, 4.7D-01, 1.7D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.368576 1 C s 43 -4.445667 2 C s
381 -3.154313 14 H s 44 2.243726 2 C px
431 -2.222047 19 H s 218 1.731342 8 C px
15 1.679360 1 C px 391 1.684289 15 H s
411 1.538580 17 H s 160 1.508696 6 C px
Vector 56 Occ=0.000000D+00 E= 3.355950D-02
MO Center= 3.1D-01, 9.0D-01, 2.2D-01, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.935013 1 C s 421 -4.396801 18 H s
43 -3.885654 2 C s 190 3.379882 7 C py
441 3.013708 20 H s 411 2.983582 17 H s
248 2.352228 9 C py 161 -2.282467 6 C py
277 -1.675456 10 C py 44 1.624239 2 C px
Vector 57 Occ=0.000000D+00 E= 4.346815D-02
MO Center= 4.8D-01, -5.5D-01, 9.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 1.601400 15 H s 401 -1.276888 16 H s
14 -1.084132 1 C s 451 -0.902584 21 H s
431 0.867379 19 H s 220 0.783904 8 C pz
133 -0.773528 5 C pz 191 -0.776379 7 C pz
421 -0.710019 18 H s 190 0.686669 7 C py
Vector 58 Occ=0.000000D+00 E= 4.654940D-02
MO Center= -4.9D-01, 3.3D-01, 2.5D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.466052 1 C s 43 -4.996670 2 C s
401 2.192528 16 H s 391 -2.176895 15 H s
44 2.065189 2 C px 188 -1.964356 7 C s
441 -1.921734 20 H s 421 1.815065 18 H s
411 -1.729891 17 H s 131 -1.577638 5 C px
Vector 59 Occ=0.000000D+00 E= 5.077230D-02
MO Center= 4.3D-01, -8.9D-05, 1.1D-01, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.854499 1 C s 43 -7.853392 2 C s
218 -4.451309 8 C px 431 4.366089 19 H s
441 -4.242473 20 H s 217 4.140012 8 C s
159 -3.922711 6 C s 44 3.836176 2 C px
247 3.229452 9 C px 15 3.015059 1 C px
Vector 60 Occ=0.000000D+00 E= 5.764404D-02
MO Center= 1.9D-01, 7.2D-01, -4.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.562239 1 C s 44 4.119749 2 C px
217 -3.377688 8 C s 160 2.791994 6 C px
431 -2.735759 19 H s 421 2.676180 18 H s
441 2.646711 20 H s 159 2.587790 6 C s
190 -2.551971 7 C py 381 2.395997 14 H s
Vector 61 Occ=0.000000D+00 E= 6.257392D-02
MO Center= -5.1D-01, 1.5D-01, 7.8D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 4.314688 5 C px 391 -2.727116 15 H s
451 2.684044 21 H s 14 2.180378 1 C s
411 -2.093058 17 H s 401 2.033360 16 H s
101 1.815600 4 O s 161 1.585693 6 C py
160 -1.530878 6 C px 304 -1.321084 11 C s
Vector 62 Occ=0.000000D+00 E= 7.115178D-02
MO Center= -1.7D-02, 8.0D-01, -7.5D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
411 3.231578 17 H s 160 2.874784 6 C px
421 -2.692898 18 H s 188 -2.300803 7 C s
431 2.207829 19 H s 304 1.883869 11 C s
381 -1.706295 14 H s 190 1.646968 7 C py
247 1.533910 9 C px 159 -1.506043 6 C s
Vector 63 Occ=0.000000D+00 E= 8.017429D-02
MO Center= -5.6D-01, -7.1D-01, 1.1D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.481895 2 C s 14 -6.861550 1 C s
131 4.972690 5 C px 217 4.603145 8 C s
441 -4.468826 20 H s 160 -3.737451 6 C px
188 3.372609 7 C s 159 -3.165525 6 C s
248 -3.173078 9 C py 15 -3.026896 1 C px
Vector 64 Occ=0.000000D+00 E= 8.422258D-02
MO Center= 3.7D-01, 1.7D-01, -1.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 3.177849 10 C pz 133 -2.552483 5 C pz
14 -2.116711 1 C s 411 1.930861 17 H s
304 -1.861666 11 C s 307 -1.813386 11 C pz
188 1.767061 7 C s 249 -1.675192 9 C pz
131 -1.623988 5 C px 45 -1.527215 2 C py
Vector 65 Occ=0.000000D+00 E= 9.304826D-02
MO Center= -1.9D+00, 4.7D-01, 1.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 5.931871 7 C s 217 4.978854 8 C s
304 -4.934372 11 C s 381 -3.703076 14 H s
17 3.590228 1 C pz 160 -3.324987 6 C px
44 -3.102901 2 C px 130 -2.965946 5 C s
277 -2.768971 10 C py 421 2.092087 18 H s
Vector 66 Occ=0.000000D+00 E= 9.437529D-02
MO Center= -7.1D-01, 7.7D-01, -4.5D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.531867 1 C s 44 3.730714 2 C px
131 2.923352 5 C px 46 2.501815 2 C pz
421 2.316734 18 H s 190 -2.281897 7 C py
133 2.211801 5 C pz 278 -2.160464 10 C pz
217 -2.099493 8 C s 16 1.981203 1 C py
Vector 67 Occ=0.000000D+00 E= 1.005739D-01
MO Center= -1.3D+00, 1.1D-01, -3.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.275699 2 C s 304 15.639293 11 C s
188 -11.080018 7 C s 14 -10.069899 1 C s
159 -6.794293 6 C s 277 6.755187 10 C py
219 6.475497 8 C py 247 5.406958 9 C px
190 5.187489 7 C py 15 -4.789269 1 C px
Vector 68 Occ=0.000000D+00 E= 1.048601D-01
MO Center= 1.6D+00, 1.1D+00, 3.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 8.761474 8 C s 131 6.135665 5 C px
190 5.472679 7 C py 159 -4.659940 6 C s
160 -4.276322 6 C px 14 3.928379 1 C s
421 -3.866321 18 H s 304 3.565590 11 C s
219 3.540694 8 C py 44 3.265887 2 C px
Vector 69 Occ=0.000000D+00 E= 1.078880D-01
MO Center= -4.7D-01, 7.2D-01, 3.5D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.691416 6 C s 217 -10.395323 8 C s
189 6.499124 7 C px 131 -5.227202 5 C px
161 4.953957 6 C py 275 4.755091 10 C s
130 4.549660 5 C s 411 -4.550275 17 H s
190 -4.200909 7 C py 43 3.575057 2 C s
Vector 70 Occ=0.000000D+00 E= 1.165028D-01
MO Center= -2.9D-01, 6.1D-01, 2.6D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.441034 1 C s 217 17.634586 8 C s
188 14.146808 7 C s 304 -13.192335 11 C s
43 -12.338976 2 C s 160 -10.075930 6 C px
130 -6.468062 5 C s 44 5.793541 2 C px
159 -5.760279 6 C s 132 -5.689443 5 C py
Vector 71 Occ=0.000000D+00 E= 1.225803D-01
MO Center= 8.6D-01, 3.6D-01, 3.6D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 6.751282 7 C s 304 -6.213781 11 C s
160 -5.568001 6 C px 411 -4.790478 17 H s
218 -4.184282 8 C px 431 3.619094 19 H s
246 -3.555471 9 C s 130 -3.525604 5 C s
451 3.187060 21 H s 276 -3.168793 10 C px
Vector 72 Occ=0.000000D+00 E= 1.242387D-01
MO Center= 1.6D+00, -1.2D-01, 2.6D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 -15.435799 11 C s 188 15.221311 7 C s
218 10.532039 8 C px 159 10.410330 6 C s
219 -8.616986 8 C py 43 8.348842 2 C s
431 -8.382644 19 H s 14 -7.513103 1 C s
247 -7.498556 9 C px 246 -6.036208 9 C s
Vector 73 Occ=0.000000D+00 E= 1.291380D-01
MO Center= 9.1D-01, 6.8D-01, 2.8D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
411 5.939170 17 H s 217 5.853008 8 C s
161 -4.685857 6 C py 431 -4.189565 19 H s
218 3.962620 8 C px 159 -3.180558 6 C s
44 -3.094318 2 C px 248 -3.074000 9 C py
189 -2.897693 7 C px 391 -2.459218 15 H s
Vector 74 Occ=0.000000D+00 E= 1.317611D-01
MO Center= 1.8D+00, 1.2D+00, 4.1D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 10.971856 11 C s 190 10.870528 7 C py
188 -9.565368 7 C s 421 -9.588134 18 H s
43 -6.865462 2 C s 159 -6.391608 6 C s
248 6.151981 9 C py 219 5.327068 8 C py
441 4.678233 20 H s 277 4.644163 10 C py
Vector 75 Occ=0.000000D+00 E= 1.363816D-01
MO Center= 4.6D-01, -2.6D-02, 4.5D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 7.499461 8 C s 14 -6.254260 1 C s
441 -4.875115 20 H s 44 -4.737082 2 C px
189 -4.575644 7 C px 248 -4.288666 9 C py
451 -4.136453 21 H s 160 -3.602152 6 C px
131 -3.270191 5 C px 246 3.148866 9 C s
Vector 76 Occ=0.000000D+00 E= 1.396491D-01
MO Center= -1.3D-01, 4.8D-01, 2.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.381139 8 C s 159 -3.715620 6 C s
401 -2.938460 16 H s 17 -2.777058 1 C pz
160 -2.649041 6 C px 451 2.647034 21 H s
381 2.627117 14 H s 189 -2.404715 7 C px
191 2.098577 7 C pz 190 1.986281 7 C py
Vector 77 Occ=0.000000D+00 E= 1.416114D-01
MO Center= -1.1D+00, 7.0D-01, 3.0D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 21.518066 1 C s 43 -14.826157 2 C s
188 -10.352727 7 C s 160 8.100132 6 C px
44 5.932161 2 C px 217 -5.484127 8 C s
304 5.055206 11 C s 130 4.559426 5 C s
411 4.426404 17 H s 131 -4.296339 5 C px
Vector 78 Occ=0.000000D+00 E= 1.466159D-01
MO Center= 2.1D-01, -5.2D-01, 8.2D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 14.714654 8 C s 159 -8.981287 6 C s
14 -8.237829 1 C s 189 -7.160426 7 C px
160 -6.958935 6 C px 190 5.431196 7 C py
391 4.335591 15 H s 304 4.020963 11 C s
219 3.644281 8 C py 246 3.237569 9 C s
Vector 79 Occ=0.000000D+00 E= 1.515118D-01
MO Center= -1.0D+00, 1.3D+00, -7.1D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.214467 1 C s 44 8.550882 2 C px
217 -6.550386 8 C s 43 -6.450458 2 C s
160 5.634038 6 C px 133 4.373881 5 C pz
401 4.064017 16 H s 162 -3.905284 6 C pz
15 3.874618 1 C px 451 -3.784704 21 H s
Vector 80 Occ=0.000000D+00 E= 1.526642D-01
MO Center= 6.1D-01, -1.2D-01, 1.9D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 7.900109 20 H s 247 -7.067304 9 C px
14 -6.350694 1 C s 219 -6.203827 8 C py
44 -6.132302 2 C px 217 -5.980847 8 C s
248 6.008588 9 C py 189 5.378935 7 C px
305 -4.835058 11 C px 131 -4.797302 5 C px
Vector 81 Occ=0.000000D+00 E= 1.595639D-01
MO Center= -6.9D-01, 2.5D-01, 3.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.896459 1 C s 43 -17.619130 2 C s
217 -8.099603 8 C s 44 7.939832 2 C px
160 6.788918 6 C px 188 -5.808006 7 C s
132 4.919054 5 C py 248 4.604010 9 C py
15 4.534114 1 C px 381 -4.232364 14 H s
Vector 82 Occ=0.000000D+00 E= 1.645591D-01
MO Center= 6.5D-01, -8.0D-01, -2.1D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.120815 2 C s 14 -13.373498 1 C s
188 8.432607 7 C s 304 -7.705892 11 C s
217 6.625815 8 C s 130 -6.478692 5 C s
218 6.178671 8 C px 431 -5.602424 19 H s
305 5.340357 11 C px 246 -5.279525 9 C s
Vector 83 Occ=0.000000D+00 E= 1.711912D-01
MO Center= -6.6D-01, 5.8D-01, 6.4D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 12.772611 8 C s 159 -9.241414 6 C s
219 8.896212 8 C py 189 -8.476786 7 C px
188 -6.789154 7 C s 160 -5.089653 6 C px
304 4.842194 11 C s 246 4.575800 9 C s
391 4.329491 15 H s 275 -4.108173 10 C s
Vector 84 Occ=0.000000D+00 E= 1.730887D-01
MO Center= -3.2D-01, 3.8D-01, 3.3D-02, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 26.236246 8 C s 159 -19.202754 6 C s
160 -13.342797 6 C px 190 10.732332 7 C py
189 -10.487868 7 C px 218 -9.533029 8 C px
131 9.092965 5 C px 275 -9.049578 10 C s
441 -8.876452 20 H s 130 -8.448537 5 C s
Vector 85 Occ=0.000000D+00 E= 1.841749D-01
MO Center= -1.7D-01, 2.8D-01, 2.1D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 13.333259 8 C s 188 12.676172 7 C s
14 -11.239692 1 C s 161 -8.049222 6 C py
159 -7.481053 6 C s 218 -7.174227 8 C px
411 6.608297 17 H s 44 -6.169208 2 C px
160 -5.985284 6 C px 43 5.493808 2 C s
Vector 86 Occ=0.000000D+00 E= 1.874330D-01
MO Center= -8.3D-02, 4.3D-01, -1.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 35.296485 1 C s 43 -30.483761 2 C s
44 14.986411 2 C px 217 10.405900 8 C s
15 9.223370 1 C px 160 -7.133354 6 C px
159 -6.422897 6 C s 304 -6.087944 11 C s
131 4.546144 5 C px 218 -3.927769 8 C px
Vector 87 Occ=0.000000D+00 E= 1.910829D-01
MO Center= 8.5D-01, 4.9D-01, 2.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 24.618258 8 C s 159 -18.279367 6 C s
189 -15.597390 7 C px 304 9.269265 11 C s
275 -8.281256 10 C s 219 8.154569 8 C py
190 7.409265 7 C py 43 -7.299298 2 C s
131 -6.768560 5 C px 161 -6.466159 6 C py
Vector 88 Occ=0.000000D+00 E= 1.943306D-01
MO Center= 6.5D-01, 5.8D-01, 2.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.064061 1 C s 44 13.852905 2 C px
131 12.112429 5 C px 277 -7.162024 10 C py
130 -5.862904 5 C s 246 -4.888433 9 C s
133 4.192942 5 C pz 247 3.748538 9 C px
15 3.635126 1 C px 189 3.577897 7 C px
Vector 89 Occ=0.000000D+00 E= 1.973970D-01
MO Center= 1.0D-01, 1.1D-01, 2.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 25.439305 1 C s 43 -25.053948 2 C s
217 16.182447 8 C s 304 -9.880941 11 C s
44 9.773588 2 C px 159 -8.469234 6 C s
189 -7.984327 7 C px 131 -7.360001 5 C px
15 5.147881 1 C px 247 -5.064641 9 C px
Vector 90 Occ=0.000000D+00 E= 2.013457D-01
MO Center= -8.1D-02, 4.1D-02, 4.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 -22.554002 11 C s 188 22.103883 7 C s
14 16.919534 1 C s 43 -15.969287 2 C s
277 -12.685931 10 C py 219 -11.407166 8 C py
246 -11.418703 9 C s 276 -10.989806 10 C px
131 7.935425 5 C px 159 7.688701 6 C s
Vector 91 Occ=0.000000D+00 E= 2.062811D-01
MO Center= 4.7D-01, 3.8D-01, 3.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 26.000871 1 C s 43 -25.697112 2 C s
217 -25.532834 8 C s 159 16.542807 6 C s
188 -16.488350 7 C s 189 13.337417 7 C px
130 13.053078 5 C s 160 12.345065 6 C px
161 10.190448 6 C py 304 9.710410 11 C s
Vector 92 Occ=0.000000D+00 E= 2.134321D-01
MO Center= -9.3D-01, 1.1D-01, 1.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 31.115900 8 C s 159 -19.027965 6 C s
43 -17.447664 2 C s 14 15.255754 1 C s
189 -13.801372 7 C px 160 -12.955075 6 C px
130 -9.840803 5 C s 188 9.728399 7 C s
304 -7.580554 11 C s 161 -7.389674 6 C py
Vector 93 Occ=0.000000D+00 E= 2.163774D-01
MO Center= 3.7D-01, 2.9D-01, 6.0D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 26.910049 1 C s 44 17.311740 2 C px
43 -10.564842 2 C s 278 -10.617512 10 C pz
133 9.741111 5 C pz 131 8.687769 5 C px
217 -7.985769 8 C s 160 7.565108 6 C px
15 6.495755 1 C px 132 -6.345348 5 C py
Vector 94 Occ=0.000000D+00 E= 2.276396D-01
MO Center= -3.8D-01, 8.6D-01, -1.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 38.214494 8 C s 160 -24.379021 6 C px
188 19.521496 7 C s 159 -18.081872 6 C s
43 -15.139263 2 C s 189 -13.707547 7 C px
130 -11.910575 5 C s 276 -10.527805 10 C px
304 -10.021223 11 C s 278 -8.733175 10 C pz
Vector 95 Occ=0.000000D+00 E= 2.410707D-01
MO Center= 3.0D-01, -5.2D-01, 3.8D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 8.928218 8 C s 189 -6.782244 7 C px
131 -6.440027 5 C px 159 -5.588650 6 C s
133 -5.142545 5 C pz 43 -4.463768 2 C s
304 -4.417277 11 C s 161 -4.032747 6 C py
305 -3.935034 11 C px 277 -3.656302 10 C py
Vector 96 Occ=0.000000D+00 E= 2.430387D-01
MO Center= -6.4D-01, 7.0D-01, 2.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 45.324908 8 C s 159 -29.019367 6 C s
160 -24.519645 6 C px 189 -18.654561 7 C px
130 -15.312074 5 C s 131 14.996307 5 C px
190 13.984804 7 C py 275 -11.463184 10 C s
188 10.704255 7 C s 161 -9.231628 6 C py
Vector 97 Occ=0.000000D+00 E= 2.497473D-01
MO Center= 8.1D-01, 2.7D-01, 1.2D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -35.569868 8 C s 159 33.702013 6 C s
304 -28.464751 11 C s 188 27.642533 7 C s
14 -23.770815 1 C s 219 -23.016846 8 C py
43 19.616630 2 C s 189 19.135305 7 C px
190 -16.120228 7 C py 246 -15.970748 9 C s
Vector 98 Occ=0.000000D+00 E= 2.539450D-01
MO Center= 1.3D+00, 1.9D-01, 3.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 37.286689 8 C s 159 -31.931996 6 C s
189 -22.341909 7 C px 219 18.282718 8 C py
304 17.751356 11 C s 190 15.303324 7 C py
275 -13.218770 10 C s 131 12.116441 5 C px
188 -11.937063 7 C s 161 -11.079938 6 C py
Vector 99 Occ=0.000000D+00 E= 2.599539D-01
MO Center= 5.0D-01, 3.7D-02, 1.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 -44.426051 11 C s 188 42.678296 7 C s
219 -18.311011 8 C py 247 -16.803752 9 C px
277 -16.022139 10 C py 159 14.679137 6 C s
14 13.778799 1 C s 246 -12.175695 9 C s
248 -11.039850 9 C py 306 -9.905655 11 C py
Vector 100 Occ=0.000000D+00 E= 2.666871D-01
MO Center= 2.5D-01, -2.8D-01, -1.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 48.665178 7 C s 304 -43.252590 11 C s
217 35.022678 8 C s 160 -20.357522 6 C px
130 -16.831354 5 C s 276 -14.695447 10 C px
132 -14.522397 5 C py 248 -14.488759 9 C py
277 -14.175928 10 C py 247 -13.461696 9 C px
Vector 101 Occ=0.000000D+00 E= 2.729809D-01
MO Center= -1.2D+00, 2.4D-01, -2.2D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 26.528134 8 C s 188 23.166514 7 C s
160 -16.272138 6 C px 130 -14.927401 5 C s
304 -13.994632 11 C s 131 13.427431 5 C px
159 -13.138784 6 C s 43 11.338650 2 C s
14 -9.953018 1 C s 189 -9.157558 7 C px
Vector 102 Occ=0.000000D+00 E= 2.836990D-01
MO Center= 7.6D-01, 1.4D+00, 4.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 18.600110 7 C s 304 -18.072927 11 C s
160 -12.512186 6 C px 131 12.427080 5 C px
43 11.475778 2 C s 130 -11.434309 5 C s
190 -10.694062 7 C py 217 10.622028 8 C s
421 8.780490 18 H s 276 -8.337761 10 C px
Vector 103 Occ=0.000000D+00 E= 2.890744D-01
MO Center= 4.8D-01, -6.6D-01, 3.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -14.264780 7 C s 160 13.529913 6 C px
131 -11.769274 5 C px 217 -10.850989 8 C s
304 9.393235 11 C s 130 9.257848 5 C s
247 7.438108 9 C px 246 7.385544 9 C s
14 6.672698 1 C s 190 -6.646621 7 C py
Vector 104 Occ=0.000000D+00 E= 2.919233D-01
MO Center= -6.3D-01, -3.9D-01, -7.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.606756 2 C s 14 -12.333735 1 C s
39 6.321722 2 C s 44 -5.007445 2 C px
72 -4.333164 3 O s 101 -4.035590 4 O s
15 -3.907249 1 C px 277 3.156325 10 C py
248 -2.545822 9 C py 391 -2.403452 15 H s
Vector 105 Occ=0.000000D+00 E= 3.016419D-01
MO Center= -7.1D-01, 8.7D-02, -3.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -8.555448 8 C s 159 8.028715 6 C s
218 6.818743 8 C px 131 -6.294394 5 C px
160 6.070660 6 C px 247 -5.992430 9 C px
219 -5.300298 8 C py 275 4.262809 10 C s
189 4.157748 7 C px 277 -4.161938 10 C py
Vector 106 Occ=0.000000D+00 E= 3.079733D-01
MO Center= -3.2D-01, -1.3D+00, 1.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 25.706640 1 C s 43 -15.250983 2 C s
159 -13.401773 6 C s 188 -11.976296 7 C s
44 11.217424 2 C px 217 10.201910 8 C s
190 8.497029 7 C py 247 7.863768 9 C px
219 7.686847 8 C py 304 7.677366 11 C s
Vector 107 Occ=0.000000D+00 E= 3.114606D-01
MO Center= 4.9D-01, -8.8D-02, 2.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 43.935865 8 C s 159 -30.471149 6 C s
189 -21.543755 7 C px 160 -17.278561 6 C px
161 -14.783046 6 C py 190 14.173845 7 C py
275 -13.163097 10 C s 219 11.121103 8 C py
130 -10.181836 5 C s 248 -9.536788 9 C py
Vector 108 Occ=0.000000D+00 E= 3.129034D-01
MO Center= 3.2D-01, -1.8D+00, -4.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
306 -5.362411 11 C py 304 -5.290547 11 C s
14 5.263922 1 C s 190 -4.640532 7 C py
218 4.576846 8 C px 188 4.373041 7 C s
248 -4.139286 9 C py 132 -3.695130 5 C py
450 -3.084187 21 H s 421 3.053598 18 H s
Vector 109 Occ=0.000000D+00 E= 3.172399D-01
MO Center= -8.6D-01, 4.7D-01, -5.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 23.554686 1 C s 217 22.478466 8 C s
43 -18.315013 2 C s 160 -13.866288 6 C px
159 -11.947191 6 C s 304 -9.654651 11 C s
188 9.347932 7 C s 218 -8.072762 8 C px
130 -7.445672 5 C s 189 -6.981890 7 C px
Vector 110 Occ=0.000000D+00 E= 3.218730D-01
MO Center= -5.0D-01, -8.9D-01, 2.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 11.096700 8 C s 159 -9.188072 6 C s
304 8.678464 11 C s 218 -7.730672 8 C px
160 -7.266090 6 C px 276 -5.947957 10 C px
247 5.753389 9 C px 362 -5.622444 13 O s
189 -5.160209 7 C px 101 -4.903253 4 O s
Vector 111 Occ=0.000000D+00 E= 3.245459D-01
MO Center= -4.1D-01, 7.4D-01, -3.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 29.576810 1 C s 43 -28.517890 2 C s
159 14.722620 6 C s 217 -14.317762 8 C s
218 11.238529 8 C px 160 10.650997 6 C px
131 -9.196865 5 C px 275 8.212114 10 C s
277 -7.924714 10 C py 190 -7.765203 7 C py
Vector 112 Occ=0.000000D+00 E= 3.306144D-01
MO Center= 7.2D-01, -7.5D-01, -2.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 36.520102 8 C s 160 -20.815819 6 C px
43 -19.463187 2 C s 159 -19.211633 6 C s
189 -14.087261 7 C px 218 -13.107777 8 C px
14 12.050618 1 C s 188 11.650227 7 C s
130 -8.900943 5 C s 275 -7.600826 10 C s
Vector 113 Occ=0.000000D+00 E= 3.395344D-01
MO Center= 4.5D-03, 2.8D-01, 3.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.064930 1 C s 188 -13.992122 7 C s
217 -13.136370 8 C s 304 12.235727 11 C s
132 11.546041 5 C py 160 11.461880 6 C px
43 -11.292772 2 C s 276 9.490242 10 C px
44 9.327968 2 C px 411 8.254699 17 H s
Vector 114 Occ=0.000000D+00 E= 3.420317D-01
MO Center= 5.0D-01, 3.7D-01, -9.9D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.697861 1 C s 44 10.495119 2 C px
248 -8.986701 9 C py 304 -8.415455 11 C s
131 6.734212 5 C px 190 -6.459901 7 C py
43 -6.219075 2 C s 161 5.933421 6 C py
217 5.602884 8 C s 132 -5.143194 5 C py
Vector 115 Occ=0.000000D+00 E= 3.543388D-01
MO Center= -4.1D-01, -4.2D-02, 6.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.305830 4 O s 131 7.427200 5 C px
247 5.716640 9 C px 276 -5.704293 10 C px
218 -5.510374 8 C px 14 4.364975 1 C s
441 -4.104866 20 H s 132 -3.731176 5 C py
431 3.357800 19 H s 271 -2.982736 10 C s
Vector 116 Occ=0.000000D+00 E= 3.564117D-01
MO Center= -4.0D-01, -4.5D-01, -4.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -19.239986 2 C s 14 18.809405 1 C s
217 -14.641670 8 C s 159 12.194298 6 C s
190 -9.466036 7 C py 362 -7.286267 13 O s
160 6.589609 6 C px 305 -6.617978 11 C px
275 6.564501 10 C s 277 -6.538166 10 C py
Vector 117 Occ=0.000000D+00 E= 3.587875D-01
MO Center= 1.2D+00, -6.4D-01, 1.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 22.215222 7 C s 304 -18.244931 11 C s
14 -17.173452 1 C s 217 15.789087 8 C s
43 14.403832 2 C s 248 -11.650890 9 C py
189 -9.987190 7 C px 44 -8.861523 2 C px
130 -8.577360 5 C s 218 8.090676 8 C px
Vector 118 Occ=0.000000D+00 E= 3.644469D-01
MO Center= 1.6D-01, -7.5D-01, 3.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.367698 2 C s 14 -16.166905 1 C s
188 10.541162 7 C s 190 -8.210816 7 C py
246 -7.872876 9 C s 304 -7.742820 11 C s
277 -7.652401 10 C py 130 -6.790998 5 C s
101 6.669582 4 O s 44 -6.246606 2 C px
Vector 119 Occ=0.000000D+00 E= 3.731569D-01
MO Center= 4.7D-01, -5.6D-01, -1.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 21.971286 8 C s 160 -14.311145 6 C px
159 -13.185102 6 C s 247 12.500559 9 C px
362 -12.348396 13 O s 218 -10.612088 8 C px
276 -10.618276 10 C px 219 9.446619 8 C py
304 9.214564 11 C s 441 -8.246455 20 H s
Vector 120 Occ=0.000000D+00 E= 3.843534D-01
MO Center= -4.9D-01, 5.5D-01, -3.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.540203 1 C s 44 10.750372 2 C px
188 -6.534913 7 C s 160 5.544406 6 C px
217 -4.700346 8 C s 271 4.555409 10 C s
184 -3.675163 7 C s 43 -3.490594 2 C s
102 3.463711 4 O px 101 -3.425346 4 O s
Vector 121 Occ=0.000000D+00 E= 3.896436D-01
MO Center= 3.1D-01, 3.3D-01, -2.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 -7.771097 11 C s 131 7.640871 5 C px
218 7.153508 8 C px 44 6.881082 2 C px
271 -6.087947 10 C s 188 5.490434 7 C s
247 -5.164867 9 C px 43 5.079318 2 C s
14 4.407419 1 C s 130 -4.152856 5 C s
Vector 122 Occ=0.000000D+00 E= 4.015923D-01
MO Center= -1.4D+00, 1.7D-01, 4.2D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 25.520019 2 C s 14 -22.871456 1 C s
217 -18.667989 8 C s 160 12.706056 6 C px
44 -11.485731 2 C px 159 10.071455 6 C s
362 -9.468265 13 O s 304 7.766092 11 C s
450 7.505917 21 H s 189 6.194424 7 C px
Vector 123 Occ=0.000000D+00 E= 4.224858D-01
MO Center= 8.5D-02, 1.5D-01, 2.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 16.253213 8 C s 160 -12.154219 6 C px
159 -9.485701 6 C s 44 -7.808750 2 C px
190 7.676239 7 C py 218 -7.444368 8 C px
131 6.884877 5 C px 188 6.600257 7 C s
276 -6.507155 10 C px 14 -5.697744 1 C s
Vector 124 Occ=0.000000D+00 E= 4.273272D-01
MO Center= 3.4D-01, -1.0D+00, 9.8D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.226935 2 C s 159 -13.122766 6 C s
217 13.033110 8 C s 14 -12.365169 1 C s
304 10.530017 11 C s 190 7.492770 7 C py
219 7.166396 8 C py 189 -6.999002 7 C px
101 6.501839 4 O s 275 -6.410548 10 C s
Vector 125 Occ=0.000000D+00 E= 4.343359D-01
MO Center= -1.0D+00, 4.1D-02, -1.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 5.590158 10 C py 131 5.319788 5 C px
10 4.744620 1 C s 39 4.091514 2 C s
247 4.064739 9 C px 14 3.858060 1 C s
155 -3.791320 6 C s 72 -3.620447 3 O s
304 3.463363 11 C s 126 -3.203914 5 C s
Vector 126 Occ=0.000000D+00 E= 4.417785D-01
MO Center= -3.8D-01, 7.1D-02, -2.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 17.190969 8 C s 188 12.035223 7 C s
160 -10.681563 6 C px 130 -9.199470 5 C s
43 -9.028932 2 C s 159 -8.738662 6 C s
277 -8.264614 10 C py 304 -7.711982 11 C s
14 7.660660 1 C s 161 -6.376458 6 C py
Vector 127 Occ=0.000000D+00 E= 4.502935D-01
MO Center= -1.3D+00, 7.9D-01, -1.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 6.852559 11 C s 188 -6.191163 7 C s
72 -5.971417 3 O s 131 -5.749378 5 C px
10 5.206612 1 C s 242 4.979233 9 C s
362 -4.702187 13 O s 248 4.550307 9 C py
217 -3.960916 8 C s 39 3.705405 2 C s
Vector 128 Occ=0.000000D+00 E= 4.543186D-01
MO Center= 9.3D-01, 8.2D-01, 2.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 13.907036 11 C s 188 -11.250480 7 C s
242 6.380018 9 C s 247 6.263164 9 C px
217 -6.159154 8 C s 132 5.200366 5 C py
130 5.055551 5 C s 219 4.749708 8 C py
248 4.543507 9 C py 160 4.461603 6 C px
Vector 129 Occ=0.000000D+00 E= 4.776574D-01
MO Center= -1.2D-02, -2.3D-02, 1.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 11.559341 8 C s 160 -8.826765 6 C px
155 -6.960778 6 C s 43 -6.653376 2 C s
159 -6.203393 6 C s 189 -6.176412 7 C px
333 5.550425 12 O s 305 -4.086590 11 C px
131 3.730610 5 C px 271 -3.440499 10 C s
Vector 130 Occ=0.000000D+00 E= 4.782690D-01
MO Center= 7.2D-02, 6.6D-01, -1.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.894931 2 C s 14 -11.601023 1 C s
72 -6.405583 3 O s 101 -5.345750 4 O s
277 5.179534 10 C py 304 4.842784 11 C s
213 -4.021737 8 C s 131 -3.728792 5 C px
126 3.376203 5 C s 278 3.298338 10 C pz
Vector 131 Occ=0.000000D+00 E= 4.869523D-01
MO Center= 9.8D-02, 2.2D-01, 1.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -30.565631 2 C s 14 29.801807 1 C s
217 25.437929 8 C s 160 -13.223060 6 C px
159 -10.914803 6 C s 44 10.611843 2 C px
188 10.483102 7 C s 304 -9.924316 11 C s
126 8.484783 5 C s 15 7.029092 1 C px
Vector 132 Occ=0.000000D+00 E= 4.968613D-01
MO Center= 1.3D+00, -1.2D-01, 2.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 14.134406 11 C s 43 12.415306 2 C s
14 -9.594968 1 C s 188 -9.325311 7 C s
300 7.963981 11 C s 131 6.563988 5 C px
247 5.843866 9 C px 333 -5.807272 12 O s
126 -5.481026 5 C s 159 -4.835453 6 C s
Vector 133 Occ=0.000000D+00 E= 5.045195D-01
MO Center= 4.3D-01, 3.6D-01, 3.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 21.455363 8 C s 159 -18.435488 6 C s
43 -11.913587 2 C s 14 10.795711 1 C s
300 10.592713 11 C s 189 -9.361661 7 C px
190 8.442348 7 C py 160 -8.024871 6 C px
161 -7.824794 6 C py 219 7.759689 8 C py
Vector 134 Occ=0.000000D+00 E= 5.074017D-01
MO Center= -2.2D-01, 3.6D-01, 2.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.392511 1 C s 43 -10.378272 2 C s
217 8.065547 8 C s 126 -7.242469 5 C s
188 5.437520 7 C s 161 -5.131902 6 C py
277 -5.087705 10 C py 190 4.748975 7 C py
159 -4.447159 6 C s 44 4.216724 2 C px
Vector 135 Occ=0.000000D+00 E= 5.174989D-01
MO Center= -5.5D-01, 6.6D-01, 1.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 22.187882 7 C s 304 -15.617855 11 C s
217 13.353804 8 C s 14 -10.187697 1 C s
160 -10.141450 6 C px 130 -9.849375 5 C s
43 8.878570 2 C s 131 8.647801 5 C px
10 -7.950687 1 C s 246 -7.604054 9 C s
Vector 136 Occ=0.000000D+00 E= 5.332208D-01
MO Center= 1.3D+00, 4.3D-01, 2.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 12.351594 9 C s 304 -8.460323 11 C s
188 8.225957 7 C s 213 -8.247911 8 C s
271 -7.451564 10 C s 101 6.485394 4 O s
184 6.373604 7 C s 218 5.710731 8 C px
190 -5.595894 7 C py 131 5.459101 5 C px
Vector 137 Occ=0.000000D+00 E= 5.363269D-01
MO Center= -4.9D-02, 1.5D-01, 5.5D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 14.720239 11 C s 188 -11.970020 7 C s
39 7.183965 2 C s 14 -6.406565 1 C s
213 -6.369701 8 C s 219 6.034230 8 C py
10 -5.003415 1 C s 247 4.600015 9 C px
43 4.463638 2 C s 155 -4.484529 6 C s
Vector 138 Occ=0.000000D+00 E= 5.473215D-01
MO Center= -1.7D+00, 3.1D-01, -1.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 7.625271 7 C s 304 -7.446487 11 C s
10 -6.301698 1 C s 159 5.012065 6 C s
219 -4.058275 8 C py 300 -3.715870 11 C s
247 -3.385548 9 C px 11 2.941988 1 C px
44 -2.658045 2 C px 6 2.608576 1 C s
Vector 139 Occ=0.000000D+00 E= 5.535068D-01
MO Center= -1.6D+00, 5.2D-01, 3.8D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 8.019158 7 C s 304 -7.792205 11 C s
131 5.768205 5 C px 10 -4.898537 1 C s
155 -3.916588 6 C s 160 -3.614848 6 C px
247 -3.619293 9 C px 126 3.566830 5 C s
184 3.539517 7 C s 101 3.424577 4 O s
Vector 140 Occ=0.000000D+00 E= 5.541917D-01
MO Center= -8.8D-01, 8.6D-01, 2.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.686231 1 C s 14 -6.505863 1 C s
159 6.322625 6 C s 304 -5.773566 11 C s
188 5.242941 7 C s 217 -4.500128 8 C s
39 -4.055755 2 C s 44 -4.045981 2 C px
219 -3.340103 8 C py 275 3.145835 10 C s
Vector 141 Occ=0.000000D+00 E= 5.610006D-01
MO Center= -2.7D-02, 3.0D-01, 2.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 20.301303 8 C s 159 -16.072533 6 C s
39 -12.035834 2 C s 189 -9.959914 7 C px
14 7.508620 1 C s 300 7.029808 11 C s
219 6.761098 8 C py 275 -6.706804 10 C s
155 6.542740 6 C s 190 6.502138 7 C py
Vector 142 Occ=0.000000D+00 E= 5.660684D-01
MO Center= 1.2D+00, 5.1D-01, 8.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 15.059870 11 C s 188 -11.599203 7 C s
14 -8.236436 1 C s 159 -7.529086 6 C s
219 6.688496 8 C py 10 -5.371940 1 C s
44 -5.219207 2 C px 132 5.046282 5 C py
246 4.956154 9 C s 271 4.923449 10 C s
Vector 143 Occ=0.000000D+00 E= 5.775552D-01
MO Center= -1.0D+00, 4.1D-01, 1.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 23.620060 8 C s 39 14.360613 2 C s
159 -12.284181 6 C s 160 -11.051637 6 C px
188 10.947518 7 C s 189 -9.539379 7 C px
161 -8.526969 6 C py 10 -7.304431 1 C s
14 -6.962366 1 C s 190 6.986334 7 C py
Vector 144 Occ=0.000000D+00 E= 5.848008D-01
MO Center= -1.4D+00, 7.5D-01, -1.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.916565 5 C s 14 6.690915 1 C s
277 -5.147909 10 C py 44 4.751455 2 C px
304 -4.670456 11 C s 217 -4.510873 8 C s
39 -4.389330 2 C s 159 4.082073 6 C s
190 -3.667009 7 C py 12 3.524848 1 C py
Vector 145 Occ=0.000000D+00 E= 5.997472D-01
MO Center= 6.8D-01, 1.1D+00, 3.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 12.605115 7 C s 43 12.083742 2 C s
304 -12.112508 11 C s 14 -11.424316 1 C s
155 10.284158 6 C s 184 -9.570476 7 C s
159 6.720121 6 C s 213 6.462232 8 C s
219 -5.831290 8 C py 271 -5.693747 10 C s
Vector 146 Occ=0.000000D+00 E= 6.068029D-01
MO Center= 4.9D-01, 4.1D-01, 2.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 6.686493 11 C s 217 5.560388 8 C s
43 5.388087 2 C s 131 4.998969 5 C px
44 4.350640 2 C px 304 -3.324377 11 C s
218 3.284966 8 C px 132 -2.975702 5 C py
160 -2.982436 6 C px 184 2.896265 7 C s
Vector 147 Occ=0.000000D+00 E= 6.128203D-01
MO Center= 4.9D-01, 2.3D-01, 2.9D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.753887 1 C s 300 -5.317934 11 C s
242 5.181611 9 C s 39 5.129236 2 C s
44 5.123002 2 C px 43 -4.977020 2 C s
184 -4.795248 7 C s 159 -4.616038 6 C s
126 -4.499495 5 C s 155 4.393286 6 C s
Vector 148 Occ=0.000000D+00 E= 6.252474D-01
MO Center= 1.2D+00, 7.2D-01, 2.0D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 12.145600 8 C s 159 -10.057155 6 C s
43 -8.497101 2 C s 213 -6.574259 8 C s
304 5.755931 11 C s 189 -5.582918 7 C px
219 5.378225 8 C py 39 -5.140169 2 C s
126 -5.102637 5 C s 160 -5.118934 6 C px
Vector 149 Occ=0.000000D+00 E= 6.315504D-01
MO Center= 5.4D-01, 2.2D-01, 3.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.722785 1 C s 43 -12.652767 2 C s
213 -11.175712 8 C s 217 10.412028 8 C s
184 9.575952 7 C s 242 7.199217 9 C s
160 -6.798740 6 C px 450 -6.653644 21 H s
271 -5.851872 10 C s 159 -4.509749 6 C s
Vector 150 Occ=0.000000D+00 E= 6.363878D-01
MO Center= -1.1D-01, 1.6D-01, 5.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.503247 5 C s 10 7.226500 1 C s
155 -6.513001 6 C s 184 6.489326 7 C s
39 -5.606687 2 C s 300 5.078420 11 C s
14 4.178560 1 C s 159 -3.942288 6 C s
213 -3.728175 8 C s 304 2.883748 11 C s
Vector 151 Occ=0.000000D+00 E= 6.387206D-01
MO Center= 2.8D-01, 1.6D-02, -7.3D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.013584 1 C s 43 -12.853639 2 C s
304 -12.178340 11 C s 188 11.313952 7 C s
300 -6.710421 11 C s 39 -6.454134 2 C s
219 -5.446951 8 C py 126 5.176569 5 C s
217 5.191573 8 C s 450 -5.105838 21 H s
Vector 152 Occ=0.000000D+00 E= 6.440427D-01
MO Center= 1.2D+00, 9.0D-01, 5.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 11.747709 11 C s 190 10.598182 7 C py
159 -10.371477 6 C s 131 9.612176 5 C px
247 7.632815 9 C px 160 -7.268884 6 C px
218 -7.284560 8 C px 217 6.713935 8 C s
43 6.488861 2 C s 188 -6.480220 7 C s
Vector 153 Occ=0.000000D+00 E= 6.493869D-01
MO Center= 3.0D-01, 3.1D-01, 1.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.006993 1 C s 43 -12.555629 2 C s
159 10.551063 6 C s 304 -10.246218 11 C s
217 -10.076044 8 C s 190 -8.938946 7 C py
10 7.674128 1 C s 155 -7.478904 6 C s
160 7.320518 6 C px 213 7.160475 8 C s
Vector 154 Occ=0.000000D+00 E= 6.577306D-01
MO Center= -9.2D-01, 6.8D-01, -1.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 26.413024 1 C s 43 -17.576522 2 C s
217 10.367837 8 C s 159 -10.168687 6 C s
190 8.677040 7 C py 188 -8.320760 7 C s
44 8.048602 2 C px 304 7.519340 11 C s
10 7.354958 1 C s 160 -6.460187 6 C px
Vector 155 Occ=0.000000D+00 E= 6.714616D-01
MO Center= 1.7D+00, 9.8D-01, 2.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 -10.447791 8 C px 161 9.603184 6 C py
188 -7.574143 7 C s 242 -7.372442 9 C s
304 7.243854 11 C s 184 7.084448 7 C s
247 5.961547 9 C px 430 5.512585 19 H s
431 5.301649 19 H s 14 -5.187174 1 C s
Vector 156 Occ=0.000000D+00 E= 6.733157D-01
MO Center= 2.2D-01, 2.1D-01, -8.8D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.652952 1 C s 43 -14.289147 2 C s
217 -8.682231 8 C s 160 6.447314 6 C px
39 -6.322968 2 C s 44 4.788642 2 C px
159 4.806913 6 C s 188 -4.615487 7 C s
126 4.367922 5 C s 132 4.335022 5 C py
Vector 157 Occ=0.000000D+00 E= 6.766704D-01
MO Center= 1.3D+00, -2.5D-01, 2.9D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 18.189757 8 C s 159 -13.446721 6 C s
189 -11.779504 7 C px 14 11.601352 1 C s
219 10.812347 8 C py 126 -8.264935 5 C s
248 -8.303432 9 C py 131 7.990575 5 C px
247 7.809228 9 C px 39 -7.523350 2 C s
Vector 158 Occ=0.000000D+00 E= 6.785903D-01
MO Center= 1.8D-01, 5.4D-01, -3.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 15.125778 8 C s 159 -11.461515 6 C s
213 -11.213521 8 C s 189 -7.927536 7 C px
39 6.378809 2 C s 155 5.588366 6 C s
300 5.226467 11 C s 160 -5.136621 6 C px
126 4.963409 5 C s 132 -4.527279 5 C py
Vector 159 Occ=0.000000D+00 E= 6.930869D-01
MO Center= 1.0D+00, -2.7D-02, 8.8D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 14.594866 5 C s 188 10.341050 7 C s
242 9.837173 9 C s 248 -8.695846 9 C py
300 8.287111 11 C s 217 7.139813 8 C s
155 -6.918897 6 C s 276 -6.339399 10 C px
184 -6.129147 7 C s 304 -5.853688 11 C s
Vector 160 Occ=0.000000D+00 E= 6.946201D-01
MO Center= 7.3D-01, 5.4D-01, 3.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.193133 2 C s 14 -12.428098 1 C s
184 6.285807 7 C s 218 5.901493 8 C px
131 5.552214 5 C px 155 -5.385455 6 C s
213 5.019439 8 C s 304 4.912521 11 C s
44 -4.822463 2 C px 277 4.408398 10 C py
Vector 161 Occ=0.000000D+00 E= 7.029654D-01
MO Center= 7.2D-01, 7.4D-01, 2.0D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.756115 8 C s 155 -4.704705 6 C s
126 4.315027 5 C s 450 -4.045128 21 H s
131 3.937221 5 C px 10 -3.892823 1 C s
39 3.746276 2 C s 271 -3.124307 10 C s
103 -2.643767 4 O py 42 2.559398 2 C pz
Vector 162 Occ=0.000000D+00 E= 7.091159D-01
MO Center= 9.3D-01, -2.0D-01, 3.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 16.743771 11 C s 271 -9.963151 10 C s
242 9.828055 9 C s 362 -9.639350 13 O s
184 -9.501549 7 C s 450 6.246137 21 H s
277 -5.952558 10 C py 190 -5.101950 7 C py
188 4.789386 7 C s 39 4.527034 2 C s
Vector 163 Occ=0.000000D+00 E= 7.194720D-01
MO Center= 1.2D+00, -1.1D-02, 1.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 18.417134 8 C s 160 -14.849357 6 C px
188 14.024019 7 C s 213 -10.468396 8 C s
304 -10.516153 11 C s 300 -9.932479 11 C s
130 -9.811199 5 C s 276 -8.648487 10 C px
159 -8.406985 6 C s 218 -8.247978 8 C px
Vector 164 Occ=0.000000D+00 E= 7.250181D-01
MO Center= 2.8D-02, 1.8D-01, -6.7D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.664751 2 C s 131 5.096687 5 C px
271 5.098740 10 C s 126 5.011481 5 C s
362 4.605493 13 O s 217 4.382194 8 C s
155 -4.302771 6 C s 160 -3.931762 6 C px
184 3.745369 7 C s 10 -3.712640 1 C s
Vector 165 Occ=0.000000D+00 E= 7.427890D-01
MO Center= -3.1D-01, 8.2D-02, 2.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.111608 1 C s 304 -8.764428 11 C s
43 -8.646306 2 C s 188 7.097304 7 C s
10 -6.054404 1 C s 271 5.992726 10 C s
242 -5.386300 9 C s 217 4.959128 8 C s
160 -4.491578 6 C px 362 4.428894 13 O s
Vector 166 Occ=0.000000D+00 E= 7.525133D-01
MO Center= 4.6D-01, -2.7D-01, -1.2D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.954531 2 C s 271 -6.977071 10 C s
131 6.338526 5 C px 14 5.276853 1 C s
155 4.795070 6 C s 301 4.545831 11 C px
10 -4.235858 1 C s 242 -4.222187 9 C s
44 4.077419 2 C px 213 4.021379 8 C s
Vector 167 Occ=0.000000D+00 E= 7.563202D-01
MO Center= 1.2D+00, 5.3D-03, 1.4D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.132219 2 C s 14 -7.231649 1 C s
217 6.253799 8 C s 160 -4.999690 6 C px
450 -4.754074 21 H s 188 4.316365 7 C s
271 4.105412 10 C s 130 -3.910179 5 C s
131 3.757604 5 C px 39 3.532532 2 C s
Vector 168 Occ=0.000000D+00 E= 7.642027D-01
MO Center= 4.2D-01, -8.0D-01, 2.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 8.541376 11 C s 14 7.632660 1 C s
188 -7.636297 7 C s 302 -7.263598 11 C py
184 6.491232 7 C s 273 -5.657642 10 C py
272 -5.395053 10 C px 43 -5.156510 2 C s
243 -5.015796 9 C px 215 -4.560596 8 C py
Vector 169 Occ=0.000000D+00 E= 7.738546D-01
MO Center= -6.1D-01, 1.9D-01, 1.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 20.534923 8 C s 10 -13.799478 1 C s
159 -13.582523 6 C s 160 -13.218954 6 C px
39 9.801244 2 C s 190 9.477837 7 C py
304 7.865610 11 C s 218 -7.671817 8 C px
189 -7.497699 7 C px 102 -7.337864 4 O px
Vector 170 Occ=0.000000D+00 E= 7.839709D-01
MO Center= -5.7D-01, 3.7D-01, 9.5D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 8.001616 7 C s 242 7.935371 9 C s
126 7.856186 5 C s 304 -7.368667 11 C s
271 -7.073270 10 C s 132 -5.202275 5 C py
213 -5.148031 8 C s 276 -5.130113 10 C px
190 -4.925497 7 C py 43 -3.989187 2 C s
Vector 171 Occ=0.000000D+00 E= 8.008903D-01
MO Center= 1.3D+00, 7.2D-01, 2.9D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 11.717073 5 C s 242 10.932824 9 C s
159 10.569465 6 C s 271 -8.829539 10 C s
155 -8.531192 6 C s 304 -8.567243 11 C s
188 8.491975 7 C s 184 8.155636 7 C s
217 -7.353628 8 C s 190 -6.658461 7 C py
Vector 172 Occ=0.000000D+00 E= 8.034190D-01
MO Center= 1.1D+00, 2.9D-01, 1.6D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -9.589573 6 C s 126 8.726275 5 C s
271 -7.342473 10 C s 14 -5.826895 1 C s
188 5.002791 7 C s 247 -5.020741 9 C px
184 4.737397 7 C s 300 4.719163 11 C s
304 -4.385585 11 C s 213 -4.352598 8 C s
Vector 173 Occ=0.000000D+00 E= 8.235006D-01
MO Center= 6.5D-01, 6.0D-01, 2.2D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 17.675819 8 C s 126 13.051526 5 C s
159 -10.406493 6 C s 160 -10.400615 6 C px
101 -9.522970 4 O s 39 8.241366 2 C s
189 -8.041936 7 C px 271 -6.893124 10 C s
10 -6.471931 1 C s 14 -6.443147 1 C s
Vector 174 Occ=0.000000D+00 E= 8.411194D-01
MO Center= -5.3D-01, 1.3D-01, 6.9D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -9.460422 10 C s 101 8.953394 4 O s
217 8.284574 8 C s 39 -5.778793 2 C s
160 -5.430261 6 C px 10 5.041515 1 C s
43 -4.145674 2 C s 185 4.112619 7 C px
41 4.031154 2 C py 156 3.961835 6 C px
Vector 175 Occ=0.000000D+00 E= 8.611098D-01
MO Center= -1.1D+00, 1.0D-01, 3.3D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.201442 2 C s 14 -6.186269 1 C s
188 4.053778 7 C s 300 -4.021231 11 C s
10 3.845877 1 C s 242 -3.614872 9 C s
271 3.589266 10 C s 304 -3.017210 11 C s
450 -2.958655 21 H s 301 -2.751672 11 C px
Vector 176 Occ=0.000000D+00 E= 8.658560D-01
MO Center= -2.0D-01, -2.4D-01, 1.6D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 14.677714 8 C s 188 12.754534 7 C s
304 -10.922136 11 C s 43 -9.223993 2 C s
160 -9.143800 6 C px 362 9.170073 13 O s
39 -8.964793 2 C s 10 7.148695 1 C s
301 7.079313 11 C px 300 -5.144984 11 C s
Vector 177 Occ=0.000000D+00 E= 8.761124D-01
MO Center= -1.8D+00, -1.6D-02, -7.3D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.022138 2 C s 101 -6.001185 4 O s
14 -5.929707 1 C s 10 5.870296 1 C s
450 5.607359 21 H s 131 4.865454 5 C px
362 -4.799871 13 O s 40 3.546538 2 C px
104 3.504881 4 O pz 130 -2.853412 5 C s
Vector 178 Occ=0.000000D+00 E= 8.885757D-01
MO Center= -1.1D+00, 3.7D-01, -5.2D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 -8.184332 10 C px 128 8.004476 5 C py
217 7.021902 8 C s 155 -6.356685 6 C s
242 5.374035 9 C s 159 -4.844304 6 C s
160 -4.247097 6 C px 190 3.773536 7 C py
300 3.725683 11 C s 184 3.693932 7 C s
Vector 179 Occ=0.000000D+00 E= 8.926127D-01
MO Center= 5.0D-01, -4.7D-01, 2.4D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.724090 6 C s 217 -5.552651 8 C s
14 4.430476 1 C s 128 -4.269614 5 C py
159 4.138416 6 C s 304 -3.871602 11 C s
160 3.838684 6 C px 271 3.722701 10 C s
10 3.650926 1 C s 126 -3.661538 5 C s
Vector 180 Occ=0.000000D+00 E= 8.992115D-01
MO Center= 6.5D-01, 2.7D-01, 1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 14.023928 10 C s 155 -8.156816 6 C s
300 -7.757021 11 C s 126 5.689596 5 C s
242 -5.476218 9 C s 243 5.176364 9 C px
273 -4.764505 10 C py 301 -4.528946 11 C px
131 -4.369019 5 C px 186 -4.048119 7 C py
Vector 181 Occ=0.000000D+00 E= 9.382200D-01
MO Center= 1.9D-01, 2.1D-01, 1.7D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 10.795074 8 C s 271 9.080091 10 C s
155 -7.759498 6 C s 14 7.651068 1 C s
43 -6.748048 2 C s 39 -6.394750 2 C s
188 6.118349 7 C s 160 -5.848447 6 C px
128 5.509637 5 C py 101 5.210565 4 O s
Vector 182 Occ=0.000000D+00 E= 9.558945D-01
MO Center= -8.1D-01, -9.6D-02, 5.8D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.503056 8 C s 101 -5.715802 4 O s
188 5.460609 7 C s 160 -5.263109 6 C px
131 5.075462 5 C px 43 4.548323 2 C s
242 4.397077 9 C s 272 -4.353038 10 C px
130 -3.620844 5 C s 39 3.594346 2 C s
Vector 183 Occ=0.000000D+00 E= 9.606453D-01
MO Center= 3.5D-01, 2.8D-01, 3.3D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.725456 4 O s 242 -5.147570 9 C s
243 5.062893 9 C px 272 4.963538 10 C px
128 -4.904227 5 C py 14 4.876560 1 C s
156 -4.895269 6 C px 214 -4.441545 8 C px
304 -4.326276 11 C s 127 3.959507 5 C px
Vector 184 Occ=0.000000D+00 E= 9.676709D-01
MO Center= -4.5D-01, 5.8D-01, 2.7D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
273 -7.656612 10 C py 126 7.530397 5 C s
127 6.853340 5 C px 271 -6.539308 10 C s
128 -5.327426 5 C py 272 4.988220 10 C px
188 4.448376 7 C s 362 -4.049821 13 O s
304 -3.824523 11 C s 450 3.238605 21 H s
Vector 185 Occ=0.000000D+00 E= 9.821148D-01
MO Center= 8.9D-01, 1.6D-01, 2.3D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.089861 9 C s 272 -5.147165 10 C px
126 -5.112559 5 C s 188 -4.272461 7 C s
213 -4.057745 8 C s 243 -3.757941 9 C px
304 3.495573 11 C s 217 -3.469839 8 C s
101 3.178093 4 O s 302 -2.967568 11 C py
Vector 186 Occ=0.000000D+00 E= 9.860379D-01
MO Center= -4.1D-01, 7.2D-01, 7.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 11.763323 5 C s 43 -7.374708 2 C s
242 -7.073172 9 C s 272 6.394922 10 C px
14 6.230594 1 C s 128 -5.817027 5 C py
271 -5.648082 10 C s 156 -4.881320 6 C px
217 4.749920 8 C s 160 -4.263319 6 C px
Vector 187 Occ=0.000000D+00 E= 1.013730D+00
MO Center= 1.4D-01, -4.8D-01, 1.8D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 11.153778 10 C px 128 -6.897157 5 C py
188 6.872877 7 C s 301 -6.538250 11 C px
126 6.457302 5 C s 101 -6.234803 4 O s
243 5.675545 9 C px 242 -5.594827 9 C s
362 -5.613803 13 O s 304 -5.370746 11 C s
Vector 188 Occ=0.000000D+00 E= 1.025919D+00
MO Center= -9.2D-01, -1.7D-01, 2.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.985386 2 C s 14 -7.612564 1 C s
300 4.967763 11 C s 39 4.567063 2 C s
217 -4.136860 8 C s 10 -4.029862 1 C s
159 4.043948 6 C s 190 -3.696887 7 C py
271 -3.701032 10 C s 304 -3.633195 11 C s
Vector 189 Occ=0.000000D+00 E= 1.028287D+00
MO Center= 6.9D-03, 2.2D-01, 1.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.610563 7 C s 242 5.240267 9 C s
213 -4.545300 8 C s 43 -4.059709 2 C s
214 3.553518 8 C px 243 -3.413251 9 C px
126 -3.302790 5 C s 271 -3.260246 10 C s
155 -3.119481 6 C s 272 -3.052526 10 C px
Vector 190 Occ=0.000000D+00 E= 1.033543D+00
MO Center= -9.4D-02, -2.6D-01, 4.5D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 14.146003 10 C s 184 -10.542260 7 C s
213 7.628951 8 C s 126 -7.404403 5 C s
155 6.996731 6 C s 43 -6.415910 2 C s
300 -6.443076 11 C s 242 -5.886629 9 C s
304 -5.458625 11 C s 186 5.205610 7 C py
Vector 191 Occ=0.000000D+00 E= 1.037259D+00
MO Center= -1.9D-01, 3.2D-01, -6.8D-03, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 11.812059 5 C s 272 9.545814 10 C px
128 -8.238460 5 C py 273 -7.867237 10 C py
242 -6.868323 9 C s 155 5.609541 6 C s
271 -4.685369 10 C s 184 -4.499570 7 C s
301 -3.527086 11 C px 244 3.244461 9 C py
Vector 192 Occ=0.000000D+00 E= 1.063769D+00
MO Center= 6.4D-01, 2.8D-01, 4.1D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.263403 5 C s 39 3.518804 2 C s
155 -2.681667 6 C s 97 -2.591541 4 O s
131 2.293148 5 C px 273 -1.903278 10 C py
129 -1.765573 5 C pz 101 -1.744869 4 O s
158 1.626446 6 C pz 190 1.603973 7 C py
Vector 193 Occ=0.000000D+00 E= 1.066502D+00
MO Center= 8.0D-01, -6.4D-01, 8.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 5.487057 10 C s 300 -4.919536 11 C s
101 -4.465644 4 O s 217 3.843833 8 C s
126 3.731438 5 C s 333 2.673917 12 O s
188 2.551902 7 C s 243 2.548814 9 C px
362 2.252646 13 O s 242 -2.219765 9 C s
Vector 194 Occ=0.000000D+00 E= 1.079858D+00
MO Center= -6.6D-01, -1.3D-01, 1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 5.880505 5 C px 213 3.786862 8 C s
217 3.326171 8 C s 272 -3.198730 10 C px
155 3.141349 6 C s 271 -3.103220 10 C s
44 3.050608 2 C px 160 -3.053265 6 C px
159 -3.018075 6 C s 39 2.700274 2 C s
Vector 195 Occ=0.000000D+00 E= 1.090009D+00
MO Center= 5.2D-01, 6.7D-02, 1.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -7.255935 2 C s 14 6.825251 1 C s
271 -6.117840 10 C s 217 5.471427 8 C s
300 4.928800 11 C s 304 -4.366013 11 C s
126 4.220935 5 C s 44 3.598224 2 C px
358 -3.483338 13 O s 242 3.175855 9 C s
Vector 196 Occ=0.000000D+00 E= 1.093872D+00
MO Center= 5.0D-01, -6.3D-01, 2.5D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -13.080540 9 C s 217 12.419513 8 C s
159 -9.410628 6 C s 300 9.282380 11 C s
272 7.461348 10 C px 14 -6.222845 1 C s
160 -6.099977 6 C px 189 -5.824502 7 C px
273 4.984321 10 C py 43 4.808165 2 C s
Vector 197 Occ=0.000000D+00 E= 1.102040D+00
MO Center= 3.3D-01, 6.8D-01, -1.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.565075 5 C s 155 -8.939013 6 C s
184 7.453296 7 C s 271 -6.329219 10 C s
213 -6.058498 8 C s 43 -5.630788 2 C s
14 5.470564 1 C s 217 3.961645 8 C s
273 -3.660132 10 C py 72 -3.583953 3 O s
Vector 198 Occ=0.000000D+00 E= 1.110274D+00
MO Center= -3.0D-01, 6.9D-01, -2.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.935013 5 C s 271 -4.669486 10 C s
72 -4.558021 3 O s 217 -4.210810 8 C s
159 3.319679 6 C s 14 3.120555 1 C s
189 2.822519 7 C px 44 2.722315 2 C px
184 2.469023 7 C s 39 2.343559 2 C s
Vector 199 Occ=0.000000D+00 E= 1.117681D+00
MO Center= -1.0D+00, 6.3D-01, -4.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.689505 5 C s 273 -6.154112 10 C py
127 5.479220 5 C px 217 -5.324325 8 C s
159 4.949578 6 C s 304 -4.695306 11 C s
72 4.276437 3 O s 300 -3.995417 11 C s
189 3.721419 7 C px 188 3.647930 7 C s
Vector 200 Occ=0.000000D+00 E= 1.121651D+00
MO Center= -1.2D-02, 4.5D-01, 5.5D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.189658 5 C s 273 -8.770595 10 C py
127 8.297472 5 C px 271 -8.205470 10 C s
43 -8.141636 2 C s 300 -7.537648 11 C s
14 6.706278 1 C s 155 -6.054059 6 C s
157 4.128482 6 C py 362 -3.106630 13 O s
Vector 201 Occ=0.000000D+00 E= 1.134729D+00
MO Center= -1.8D-01, 1.6D-01, 5.2D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -22.596058 9 C s 213 21.514056 8 C s
184 -19.688029 7 C s 155 18.331212 6 C s
271 14.629196 10 C s 126 -10.928049 5 C s
214 -10.253405 8 C px 186 8.531381 7 C py
244 -8.503754 9 C py 127 -8.314953 5 C px
Vector 202 Occ=0.000000D+00 E= 1.142961D+00
MO Center= -7.2D-01, 1.0D+00, -3.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 11.423895 7 C s 155 -9.540601 6 C s
213 -7.873510 8 C s 126 7.306069 5 C s
242 7.251848 9 C s 10 -6.619620 1 C s
271 -6.552599 10 C s 188 4.702818 7 C s
214 4.613671 8 C px 43 4.347139 2 C s
Vector 203 Occ=0.000000D+00 E= 1.145961D+00
MO Center= -3.5D-02, -1.2D+00, -6.1D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -13.673584 9 C s 213 13.000402 8 C s
155 12.639077 6 C s 184 -12.417670 7 C s
214 -5.983370 8 C px 272 6.004676 10 C px
271 5.792755 10 C s 186 5.527162 7 C py
126 -4.607705 5 C s 244 -4.469989 9 C py
Vector 204 Occ=0.000000D+00 E= 1.151468D+00
MO Center= -2.1D-01, -7.9D-01, 5.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 9.480291 13 O s 304 8.809476 11 C s
217 7.914798 8 C s 159 -7.760950 6 C s
126 -6.864103 5 C s 271 6.546770 10 C s
184 -5.890787 7 C s 188 -5.173467 7 C s
155 4.945613 6 C s 272 -4.790891 10 C px
Vector 205 Occ=0.000000D+00 E= 1.164061D+00
MO Center= 3.3D-01, -2.7D-01, -1.2D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 13.513774 11 C s 155 -9.771890 6 C s
213 -9.608768 8 C s 271 -8.004542 10 C s
242 6.106499 9 C s 126 5.153963 5 C s
358 -4.957345 13 O s 43 4.731237 2 C s
214 4.719645 8 C px 273 4.582800 10 C py
Vector 206 Occ=0.000000D+00 E= 1.172866D+00
MO Center= -1.4D+00, 5.2D-01, -1.4D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 12.955240 5 C s 242 10.915432 9 C s
213 -9.614008 8 C s 155 -9.178407 6 C s
217 7.473774 8 C s 39 5.520452 2 C s
160 -5.101644 6 C px 271 -5.030293 10 C s
244 4.755697 9 C py 159 -4.467035 6 C s
Vector 207 Occ=0.000000D+00 E= 1.176601D+00
MO Center= 2.0D-01, -1.7D+00, -1.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 10.140763 6 C s 184 -7.420589 7 C s
213 6.989313 8 C s 271 6.838487 10 C s
333 -6.210532 12 O s 242 -5.776818 9 C s
305 5.302292 11 C px 217 5.038946 8 C s
362 4.810341 13 O s 159 -3.931304 6 C s
Vector 208 Occ=0.000000D+00 E= 1.191054D+00
MO Center= -4.0D-01, -5.3D-01, -1.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 14.489275 6 C s 126 -11.940016 5 C s
242 -11.410883 9 C s 184 -11.009688 7 C s
213 11.012362 8 C s 271 9.984315 10 C s
157 -6.366559 6 C py 186 6.127253 7 C py
188 -6.023822 7 C s 214 -4.886324 8 C px
Vector 209 Occ=0.000000D+00 E= 1.197839D+00
MO Center= 3.6D-01, -9.6D-01, -2.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 22.077868 9 C s 155 -19.939146 6 C s
184 17.543090 7 C s 271 -15.679270 10 C s
213 -12.171403 8 C s 126 9.255481 5 C s
127 8.458049 5 C px 272 -8.437829 10 C px
243 -7.698677 9 C px 304 7.481338 11 C s
Vector 210 Occ=0.000000D+00 E= 1.201167D+00
MO Center= 7.3D-01, -1.9D-01, -1.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 8.055326 8 C s 271 -4.949097 10 C s
156 -3.654016 6 C px 215 -3.297341 8 C py
238 -3.108263 9 C s 184 2.825776 7 C s
243 -2.709375 9 C px 450 -2.513425 21 H s
39 -2.331145 2 C s 68 2.227176 3 O s
Vector 211 Occ=0.000000D+00 E= 1.208532D+00
MO Center= 2.4D-02, -2.9D-01, -8.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 13.044982 9 C s 155 -11.645336 6 C s
272 -7.005242 10 C px 271 5.673509 10 C s
128 5.631479 5 C py 304 5.311694 11 C s
126 4.938717 5 C s 39 4.423175 2 C s
157 4.027236 6 C py 14 3.995282 1 C s
Vector 212 Occ=0.000000D+00 E= 1.222652D+00
MO Center= -1.6D+00, 7.4D-01, -2.6D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.325482 1 C s 43 -13.015686 2 C s
217 8.506801 8 C s 184 5.245605 7 C s
271 -5.111669 10 C s 159 -4.547156 6 C s
68 -4.499626 3 O s 39 4.419832 2 C s
10 4.393227 1 C s 128 -4.267184 5 C py
Vector 213 Occ=0.000000D+00 E= 1.227927D+00
MO Center= 6.3D-01, 5.0D-01, 1.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 25.476809 5 C s 213 -24.652750 8 C s
184 20.384782 7 C s 273 -11.439902 10 C py
271 -10.773740 10 C s 242 10.319669 9 C s
214 9.087275 8 C px 186 -8.886209 7 C py
244 8.464473 9 C py 155 -7.600034 6 C s
Vector 214 Occ=0.000000D+00 E= 1.237544D+00
MO Center= -9.9D-01, 6.7D-01, 4.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 20.880226 5 C s 213 -18.098093 8 C s
271 -17.135815 10 C s 242 14.450692 9 C s
184 12.817695 7 C s 155 -12.304003 6 C s
127 7.084046 5 C px 214 7.050213 8 C px
273 -6.790155 10 C py 157 6.329709 6 C py
Vector 215 Occ=0.000000D+00 E= 1.238419D+00
MO Center= 4.2D-02, 1.4D-01, -4.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 16.639019 10 C s 184 -14.138853 7 C s
155 11.755511 6 C s 300 -9.962326 11 C s
14 8.701440 1 C s 213 6.575231 8 C s
217 5.899754 8 C s 185 5.623840 7 C px
10 5.516304 1 C s 242 -5.423768 9 C s
Vector 216 Occ=0.000000D+00 E= 1.253770D+00
MO Center= -2.0D-01, 3.4D-01, -1.3D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 17.758431 5 C s 273 -14.305918 10 C py
300 -11.959607 11 C s 155 -11.144724 6 C s
213 -9.211158 8 C s 127 8.990639 5 C px
184 8.411074 7 C s 242 8.395265 9 C s
271 -8.349525 10 C s 39 -7.518233 2 C s
Vector 217 Occ=0.000000D+00 E= 1.269909D+00
MO Center= -3.4D-01, 1.5D-02, 3.0D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -5.583078 8 C s 213 5.392773 8 C s
159 4.328047 6 C s 450 -4.289220 21 H s
126 4.184650 5 C s 156 -3.760873 6 C px
128 -3.460229 5 C py 185 -3.331319 7 C px
10 -3.248547 1 C s 304 -3.126776 11 C s
Vector 218 Occ=0.000000D+00 E= 1.275548D+00
MO Center= 4.1D-01, 5.9D-01, 1.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 11.505297 7 C s 155 -8.089222 6 C s
271 -7.300334 10 C s 14 7.078827 1 C s
188 -6.434638 7 C s 10 6.011046 1 C s
156 -5.144261 6 C px 304 4.613677 11 C s
217 -4.461584 8 C s 185 -4.109415 7 C px
Vector 219 Occ=0.000000D+00 E= 1.287840D+00
MO Center= 2.6D-01, 5.0D-01, -7.5D-03, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.500100 1 C s 242 7.846407 9 C s
44 5.067347 2 C px 43 -4.976023 2 C s
217 -4.726625 8 C s 215 4.602291 8 C py
155 -4.542927 6 C s 185 -3.950025 7 C px
159 3.281896 6 C s 127 3.202003 5 C px
Vector 220 Occ=0.000000D+00 E= 1.300191D+00
MO Center= 5.5D-02, -4.8D-01, 7.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 13.897228 7 C s 271 12.211858 10 C s
304 -11.824762 11 C s 184 -9.160005 7 C s
213 7.278713 8 C s 128 6.941799 5 C py
277 -6.831611 10 C py 97 -5.456749 4 O s
219 -5.430938 8 C py 246 -5.397191 9 C s
Vector 221 Occ=0.000000D+00 E= 1.305781D+00
MO Center= 8.5D-01, 4.3D-01, 8.9D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.904981 5 C s 271 -8.393670 10 C s
215 7.746936 8 C py 39 -7.479702 2 C s
188 7.228810 7 C s 213 -7.238763 8 C s
244 6.987257 9 C py 242 6.008531 9 C s
304 -6.005118 11 C s 185 -5.599443 7 C px
Vector 222 Occ=0.000000D+00 E= 1.319978D+00
MO Center= 6.4D-01, -5.1D-01, 1.5D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 19.755588 5 C s 271 -15.634172 10 C s
300 -14.910383 11 C s 217 -10.016545 8 C s
242 9.612364 9 C s 159 9.497807 6 C s
273 -8.018229 10 C py 14 -6.827191 1 C s
188 6.059242 7 C s 189 5.970936 7 C px
Vector 223 Occ=0.000000D+00 E= 1.325666D+00
MO Center= 5.6D-01, 4.1D-01, 2.0D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 16.166352 5 C s 271 -6.582151 10 C s
217 -6.343888 8 C s 128 -5.248740 5 C py
10 -4.506988 1 C s 101 -4.443056 4 O s
159 4.302637 6 C s 329 -3.959165 12 O s
242 -3.867593 9 C s 122 -3.759029 5 C s
Vector 224 Occ=0.000000D+00 E= 1.336354D+00
MO Center= 9.1D-01, 6.9D-01, 2.9D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 12.060225 6 C s 184 -10.726661 7 C s
213 8.169978 8 C s 43 -7.055698 2 C s
14 6.717123 1 C s 39 -5.387071 2 C s
127 -5.176841 5 C px 128 -4.267481 5 C py
186 4.125723 7 C py 157 -3.500758 6 C py
Vector 225 Occ=0.000000D+00 E= 1.341416D+00
MO Center= 5.4D-02, 3.4D-01, 2.0D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -18.748179 10 C s 126 17.876239 5 C s
127 15.826570 5 C px 184 15.611131 7 C s
273 -12.610182 10 C py 155 -12.523981 6 C s
213 -11.820610 8 C s 39 8.362274 2 C s
97 7.808493 4 O s 156 -7.270665 6 C px
Vector 226 Occ=0.000000D+00 E= 1.355562D+00
MO Center= -8.9D-01, 6.1D-01, -1.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 7.648567 10 C s 39 -5.152599 2 C s
304 -5.118157 11 C s 159 4.090857 6 C s
131 -4.026840 5 C px 217 -3.861380 8 C s
127 -3.782606 5 C px 188 3.447672 7 C s
215 3.256132 8 C py 10 -3.061706 1 C s
Vector 227 Occ=0.000000D+00 E= 1.359193D+00
MO Center= 9.1D-01, 5.3D-01, 1.6D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.491577 7 C s 156 -4.878067 6 C px
188 -4.770395 7 C s 217 -4.318369 8 C s
304 4.078057 11 C s 213 3.981591 8 C s
242 -3.930726 9 C s 97 -3.887219 4 O s
244 -3.363469 9 C py 157 -3.183044 6 C py
Vector 228 Occ=0.000000D+00 E= 1.366925D+00
MO Center= 1.2D+00, 5.3D-01, 3.2D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 11.701242 8 C s 242 -11.607971 9 C s
155 -6.985100 6 C s 14 -6.060127 1 C s
10 -5.198764 1 C s 244 -5.073984 9 C py
43 5.025221 2 C s 300 4.952815 11 C s
39 -4.098365 2 C s 101 3.899351 4 O s
Vector 229 Occ=0.000000D+00 E= 1.374366D+00
MO Center= 7.1D-01, 5.0D-01, 1.3D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 10.476266 10 C s 155 -6.571474 6 C s
300 -4.849226 11 C s 39 4.684149 2 C s
156 -4.496798 6 C px 185 -4.231536 7 C px
217 -3.800137 8 C s 184 3.635410 7 C s
242 -3.648645 9 C s 159 3.158855 6 C s
Vector 230 Occ=0.000000D+00 E= 1.385581D+00
MO Center= 7.5D-01, 4.0D-02, 1.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 10.424488 7 C s 213 -9.912855 8 C s
215 9.937636 8 C py 185 -9.550233 7 C px
156 -9.249583 6 C px 242 8.440835 9 C s
244 8.442527 9 C py 273 -8.418708 10 C py
217 -7.486820 8 C s 159 6.647621 6 C s
Vector 231 Occ=0.000000D+00 E= 1.401669D+00
MO Center= 4.7D-01, 1.8D-01, 1.4D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 19.507260 10 C s 242 -14.401725 9 C s
155 -13.097258 6 C s 126 7.543253 5 C s
217 -6.611631 8 C s 243 6.519431 9 C px
273 6.489080 10 C py 128 5.619644 5 C py
101 -5.367569 4 O s 188 -4.952767 7 C s
Vector 232 Occ=0.000000D+00 E= 1.409528D+00
MO Center= 7.8D-02, 1.1D-02, 8.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.194183 7 C s 39 -7.571453 2 C s
271 4.450756 10 C s 128 -4.365927 5 C py
188 -4.293536 7 C s 272 4.176528 10 C px
14 4.107956 1 C s 248 3.622967 9 C py
217 -3.462743 8 C s 180 -3.279650 7 C s
Vector 233 Occ=0.000000D+00 E= 1.418284D+00
MO Center= -5.6D-01, 9.4D-01, -3.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 11.923389 8 C s 155 11.785713 6 C s
242 -10.784079 9 C s 39 8.834444 2 C s
186 6.066179 7 C py 128 -5.802855 5 C py
184 -5.620451 7 C s 272 5.476280 10 C px
43 -5.268057 2 C s 157 -5.175792 6 C py
Vector 234 Occ=0.000000D+00 E= 1.425104D+00
MO Center= 1.6D-01, 7.9D-03, 6.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 13.919576 8 C s 126 12.273810 5 C s
242 -11.798760 9 C s 184 -10.847887 7 C s
214 -5.803904 8 C px 272 3.711756 10 C px
186 3.640462 7 C py 273 -3.457813 10 C py
39 -3.385098 2 C s 127 3.278452 5 C px
Vector 235 Occ=0.000000D+00 E= 1.431557D+00
MO Center= -1.3D+00, 6.5D-01, -1.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 7.324093 10 C s 272 6.613930 10 C px
10 -5.910636 1 C s 213 -5.439589 8 C s
14 -5.054932 1 C s 243 3.986071 9 C px
358 -3.657830 13 O s 301 -3.452936 11 C px
6 3.203711 1 C s 126 -3.150439 5 C s
Vector 236 Occ=0.000000D+00 E= 1.434320D+00
MO Center= -1.5D+00, 5.2D-01, 2.8D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -9.809333 8 C s 184 9.134651 7 C s
271 6.786884 10 C s 273 5.697375 10 C py
217 5.657287 8 C s 128 4.926773 5 C py
127 -4.796693 5 C px 97 -4.395233 4 O s
186 -4.204469 7 C py 215 -4.215450 8 C py
Vector 237 Occ=0.000000D+00 E= 1.443708D+00
MO Center= 8.9D-01, 4.3D-01, 1.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.412016 6 C s 184 -7.277946 7 C s
218 -5.880248 8 C px 242 -5.638116 9 C s
185 5.443355 7 C px 156 5.362206 6 C px
43 -5.315076 2 C s 213 -4.250903 8 C s
14 4.135678 1 C s 215 -3.717762 8 C py
Vector 238 Occ=0.000000D+00 E= 1.451337D+00
MO Center= -5.0D-01, 2.5D-01, 2.1D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 11.754820 8 C s 242 -10.530055 9 C s
39 -8.030090 2 C s 300 -7.973177 11 C s
14 7.768513 1 C s 43 -7.675098 2 C s
271 6.856037 10 C s 272 6.877994 10 C px
159 -6.665981 6 C s 213 6.620308 8 C s
Vector 239 Occ=0.000000D+00 E= 1.457710D+00
MO Center= -1.2D+00, 7.4D-01, 4.7D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.016771 2 C s 43 7.640659 2 C s
242 -6.811217 9 C s 14 -6.326570 1 C s
272 5.146121 10 C px 10 -5.019475 1 C s
300 -4.987438 11 C s 127 4.246680 5 C px
128 -4.004687 5 C py 68 3.608723 3 O s
Vector 240 Occ=0.000000D+00 E= 1.469084D+00
MO Center= -1.6D+00, 7.7D-01, -9.1D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 7.084263 10 C s 68 6.286680 3 O s
40 -4.366124 2 C px 6 -4.269184 1 C s
242 -4.221816 9 C s 215 -4.059829 8 C py
10 3.918591 1 C s 304 3.931925 11 C s
126 3.903658 5 C s 127 -3.524002 5 C px
Vector 241 Occ=0.000000D+00 E= 1.482955D+00
MO Center= 2.0D-01, 3.8D-01, 1.7D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -7.361175 9 C s 128 7.124923 5 C py
271 6.598682 10 C s 39 6.157857 2 C s
184 5.920448 7 C s 126 5.345048 5 C s
215 -5.183206 8 C py 156 4.670210 6 C px
157 4.398119 6 C py 185 4.292848 7 C px
Vector 242 Occ=0.000000D+00 E= 1.517221D+00
MO Center= 4.0D-01, 5.9D-01, 2.5D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 28.294718 5 C s 271 -24.733055 10 C s
155 -22.925061 6 C s 242 13.876494 9 C s
184 12.262311 7 C s 213 -10.298661 8 C s
304 -9.020836 11 C s 159 8.503582 6 C s
188 8.484284 7 C s 190 -7.665157 7 C py
Vector 243 Occ=0.000000D+00 E= 1.520378D+00
MO Center= 1.4D-02, 8.8D-01, -2.1D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 17.064796 5 C s 271 -14.576940 10 C s
39 11.967816 2 C s 300 11.655436 11 C s
155 -11.519245 6 C s 14 -9.653975 1 C s
242 8.632168 9 C s 184 8.552905 7 C s
101 -7.675212 4 O s 43 6.330737 2 C s
Vector 244 Occ=0.000000D+00 E= 1.523854D+00
MO Center= 9.8D-01, 1.1D+00, 3.1D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 10.559051 7 C s 213 -9.583062 8 C s
155 -7.640994 6 C s 272 6.357469 10 C px
43 -5.854312 2 C s 128 -4.716723 5 C py
126 4.141279 5 C s 304 4.106819 11 C s
131 -3.694149 5 C px 190 3.656310 7 C py
Vector 245 Occ=0.000000D+00 E= 1.544578D+00
MO Center= 3.6D-01, -4.2D-01, 7.9D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 20.334907 5 C s 271 -13.032522 10 C s
300 9.725243 11 C s 273 -8.132240 10 C py
128 -7.381904 5 C py 362 -6.757388 13 O s
272 6.545878 10 C px 242 5.575964 9 C s
301 -5.583863 11 C px 329 5.495896 12 O s
Vector 246 Occ=0.000000D+00 E= 1.554636D+00
MO Center= -2.2D-01, 6.1D-03, -1.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 20.644134 5 C s 271 -19.037338 10 C s
242 16.419469 9 C s 155 -11.921838 6 C s
213 -11.966813 8 C s 127 10.992413 5 C px
184 10.940064 7 C s 273 -10.798840 10 C py
10 8.864489 1 C s 14 4.956201 1 C s
Vector 247 Occ=0.000000D+00 E= 1.561326D+00
MO Center= 8.7D-02, 6.6D-01, 4.7D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 11.300443 5 C s 272 9.937529 10 C px
271 -9.709644 10 C s 188 9.407854 7 C s
304 -7.857416 11 C s 10 -7.240887 1 C s
39 7.074148 2 C s 128 -7.037164 5 C py
155 6.047734 6 C s 14 -5.900147 1 C s
Vector 248 Occ=0.000000D+00 E= 1.564612D+00
MO Center= -1.4D+00, 4.2D-01, 3.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.376197 1 C s 43 -10.917291 2 C s
155 9.515069 6 C s 217 9.374883 8 C s
272 6.931403 10 C px 128 -6.757831 5 C py
159 -6.379595 6 C s 160 -5.372101 6 C px
44 4.131519 2 C px 131 3.983670 5 C px
Vector 249 Occ=0.000000D+00 E= 1.587556D+00
MO Center= 5.0D-01, -4.0D-01, 1.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 16.263980 9 C s 217 15.697974 8 C s
213 -11.716965 8 C s 159 -11.093049 6 C s
273 10.951357 10 C py 160 -9.750124 6 C px
184 9.048090 7 C s 128 7.506748 5 C py
14 -7.278294 1 C s 272 -7.306645 10 C px
Vector 250 Occ=0.000000D+00 E= 1.606003D+00
MO Center= -1.0D+00, 9.0D-02, 6.6D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 13.328024 10 C px 128 -11.722450 5 C py
126 10.726550 5 C s 39 -7.898339 2 C s
14 -7.790279 1 C s 242 -7.577353 9 C s
273 -7.352291 10 C py 271 -6.877748 10 C s
243 6.208442 9 C px 217 -6.147145 8 C s
Vector 251 Occ=0.000000D+00 E= 1.633987D+00
MO Center= -5.2D-01, -3.9D-01, -1.6D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 18.511052 6 C s 126 -15.048648 5 C s
184 -13.218080 7 C s 242 -13.010252 9 C s
213 11.033406 8 C s 271 8.939784 10 C s
127 -8.257127 5 C px 10 8.171228 1 C s
97 -7.552211 4 O s 272 6.640160 10 C px
Vector 252 Occ=0.000000D+00 E= 1.647119D+00
MO Center= 2.9D-01, -8.4D-01, -1.1D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.390316 1 C s 271 -4.850604 10 C s
300 4.285245 11 C s 97 -3.268407 4 O s
329 3.140862 12 O s 184 -3.044276 7 C s
101 -2.875051 4 O s 40 2.831996 2 C px
14 -2.577723 1 C s 213 -2.589219 8 C s
Vector 253 Occ=0.000000D+00 E= 1.657743D+00
MO Center= 1.0D+00, -9.8D-01, -6.8D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 9.909492 10 C px 128 -8.233214 5 C py
242 -7.999240 9 C s 271 7.928626 10 C s
243 7.270757 9 C px 155 5.861855 6 C s
300 -5.678412 11 C s 157 -4.846152 6 C py
126 -4.815872 5 C s 217 -4.740215 8 C s
Vector 254 Occ=0.000000D+00 E= 1.676440D+00
MO Center= 6.4D-01, 4.1D-01, 1.6D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 11.320956 5 C s 271 -9.351643 10 C s
272 7.002487 10 C px 302 5.065165 11 C py
128 -4.836388 5 C py 39 3.892787 2 C s
242 -3.445491 9 C s 101 -3.406576 4 O s
10 -3.170802 1 C s 329 2.924570 12 O s
Vector 255 Occ=0.000000D+00 E= 1.693489D+00
MO Center= 6.6D-01, 5.1D-01, 2.6D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
273 7.700000 10 C py 126 -6.358273 5 C s
271 6.224950 10 C s 128 5.566697 5 C py
14 -5.462445 1 C s 127 -5.259787 5 C px
43 5.102375 2 C s 156 4.767101 6 C px
300 4.130248 11 C s 213 3.062908 8 C s
Vector 256 Occ=0.000000D+00 E= 1.712755D+00
MO Center= -1.0D+00, 4.4D-01, -6.8D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.914097 2 C s 101 -6.922183 4 O s
10 -5.595910 1 C s 126 5.426852 5 C s
304 -4.844419 11 C s 35 -4.755821 2 C s
6 4.635248 1 C s 188 4.361715 7 C s
127 -3.906891 5 C px 58 -3.760942 2 C dzz
Vector 257 Occ=0.000000D+00 E= 1.730240D+00
MO Center= -6.5D-01, 1.0D-01, 1.9D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 12.800343 5 C s 271 -9.499580 10 C s
184 6.846030 7 C s 217 6.831456 8 C s
155 -6.715885 6 C s 160 -6.074543 6 C px
242 5.765009 9 C s 39 5.335372 2 C s
188 5.057910 7 C s 127 4.654002 5 C px
Vector 258 Occ=0.000000D+00 E= 1.771138D+00
MO Center= 6.8D-01, 5.9D-01, 2.1D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.111564 2 C s 127 -5.927887 5 C px
101 -4.985438 4 O s 273 4.813986 10 C py
97 -4.432361 4 O s 155 3.647188 6 C s
14 -3.507213 1 C s 43 3.310580 2 C s
300 3.060003 11 C s 439 2.836035 20 H s
Vector 259 Occ=0.000000D+00 E= 1.782424D+00
MO Center= -6.3D-01, -1.3D-01, -9.2D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 3.925953 10 C s 43 -3.223017 2 C s
155 2.577938 6 C s 10 2.201112 1 C s
128 2.121906 5 C py 169 -2.059487 6 C dxx
14 2.015330 1 C s 213 1.876341 8 C s
98 1.796037 4 O px 304 -1.760450 11 C s
Vector 260 Occ=0.000000D+00 E= 1.827933D+00
MO Center= -9.7D-01, 6.9D-01, -3.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 5.617737 9 C s 272 -4.744541 10 C px
271 -3.624426 10 C s 128 3.342861 5 C py
39 -3.002893 2 C s 14 2.659555 1 C s
126 2.658177 5 C s 243 -2.661890 9 C px
43 -2.549338 2 C s 301 2.473909 11 C px
Vector 261 Occ=0.000000D+00 E= 1.853613D+00
MO Center= -3.0D-01, -1.0D+00, -2.4D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.603647 5 C s 128 5.130028 5 C py
155 -5.096944 6 C s 217 4.225903 8 C s
157 3.430310 6 C py 39 2.915724 2 C s
159 -2.899880 6 C s 300 2.888835 11 C s
14 -2.486270 1 C s 362 -2.437059 13 O s
Vector 262 Occ=0.000000D+00 E= 1.892675D+00
MO Center= -5.2D-01, -3.4D-01, -2.4D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 5.392857 8 C s 97 5.243922 4 O s
126 -4.986998 5 C s 160 -3.993591 6 C px
271 3.895247 10 C s 450 -3.707227 21 H s
188 3.524847 7 C s 362 3.503996 13 O s
300 -3.343941 11 C s 304 -3.028683 11 C s
Vector 263 Occ=0.000000D+00 E= 1.927935D+00
MO Center= 1.5D+00, 1.9D-01, 2.3D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 7.276084 10 C px 126 6.498221 5 C s
128 -6.043694 5 C py 273 -4.686312 10 C py
271 -4.409910 10 C s 185 -4.204124 7 C px
242 -4.219510 9 C s 156 -3.970345 6 C px
243 3.892875 9 C px 213 3.793395 8 C s
Vector 264 Occ=0.000000D+00 E= 1.955401D+00
MO Center= 7.5D-01, -3.6D-01, -7.3D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 5.175976 9 C s 215 3.551320 8 C py
185 -3.207059 7 C px 273 -3.218860 10 C py
228 3.004218 8 C dxy 213 -2.413465 8 C s
244 2.417485 9 C py 155 -2.387723 6 C s
314 -2.349741 11 C dxx 317 -2.310294 11 C dyy
Vector 265 Occ=0.000000D+00 E= 1.983164D+00
MO Center= 1.2D+00, -6.2D-01, 1.1D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 8.266093 9 C s 213 -5.696117 8 C s
257 5.563168 9 C dxy 271 -5.573311 10 C s
286 4.231946 10 C dxy 273 -3.549008 10 C py
228 3.326514 8 C dxy 126 3.155564 5 C s
244 3.123050 9 C py 127 2.700440 5 C px
Vector 266 Occ=0.000000D+00 E= 2.026516D+00
MO Center= 1.4D+00, 1.3D+00, 4.5D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 13.086820 7 C s 155 -10.502709 6 C s
213 -9.916728 8 C s 242 8.044481 9 C s
199 -6.030051 7 C dxy 170 -5.190783 6 C dxy
127 5.086810 5 C px 214 5.111069 8 C px
272 -4.881580 10 C px 156 -4.591720 6 C px
Vector 267 Occ=0.000000D+00 E= 2.041014D+00
MO Center= 1.7D+00, -1.7D-01, 1.1D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 5.164943 8 C s 213 3.567421 8 C s
286 3.220060 10 C dxy 159 -2.948760 6 C s
256 -2.821758 9 C dxx 230 2.396284 8 C dyy
160 -2.279656 6 C px 244 -2.274753 9 C py
155 -2.223065 6 C s 257 2.198600 9 C dxy
Vector 268 Occ=0.000000D+00 E= 2.043750D+00
MO Center= -1.0D+00, 7.9D-01, -2.2D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.973282 6 C s 128 -4.724766 5 C py
242 -4.627764 9 C s 213 4.219063 8 C s
126 -3.692092 5 C s 272 3.527909 10 C px
157 -3.070932 6 C py 304 -2.835145 11 C s
184 -2.798343 7 C s 217 -2.616459 8 C s
Vector 269 Occ=0.000000D+00 E= 2.074886D+00
MO Center= -9.8D-01, -8.3D-02, -2.1D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 2.428310 8 C s 285 2.314524 10 C dxx
271 2.151763 10 C s 242 -2.089498 9 C s
184 -1.987626 7 C s 143 -1.909021 5 C dyy
362 -1.792233 13 O s 256 -1.498736 9 C dxx
238 -1.459514 9 C s 267 1.452985 10 C s
Vector 270 Occ=0.000000D+00 E= 2.092069D+00
MO Center= 2.9D-01, -5.9D-01, 1.3D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 8.771541 6 C s 213 7.422276 8 C s
184 -7.288837 7 C s 242 -7.025180 9 C s
300 5.786681 11 C s 127 -5.068271 5 C px
272 4.591388 10 C px 288 4.415540 10 C dyy
238 -4.368176 9 C s 214 -4.237179 8 C px
Vector 271 Occ=0.000000D+00 E= 2.125479D+00
MO Center= -1.1D+00, 1.8D-01, -3.3D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 5.907502 8 C s 97 4.902390 4 O s
160 -4.011693 6 C px 101 3.978230 4 O s
10 -3.312060 1 C s 159 -3.232882 6 C s
188 2.728956 7 C s 54 2.665360 2 C dxy
127 2.647479 5 C px 128 -2.418341 5 C py
Vector 272 Occ=0.000000D+00 E= 2.159232D+00
MO Center= -3.3D-01, -5.6D-01, 1.5D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
273 4.984907 10 C py 271 4.783535 10 C s
128 4.474951 5 C py 288 4.250175 10 C dyy
127 -4.025463 5 C px 439 3.786668 20 H s
259 -3.752096 9 C dyy 140 -3.377812 5 C dxx
97 3.212802 4 O s 122 -3.181879 5 C s
Vector 273 Occ=0.000000D+00 E= 2.203236D+00
MO Center= 3.0D-01, -1.8D+00, -1.4D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 3.343262 11 C s 273 2.924716 10 C py
97 2.885287 4 O s 131 -2.309419 5 C px
172 2.283376 6 C dyy 127 -2.264378 5 C px
140 -2.237267 5 C dxx 151 2.224792 6 C s
409 -2.192974 17 H s 122 -2.130877 5 C s
Vector 274 Occ=0.000000D+00 E= 2.208397D+00
MO Center= 4.9D-01, 3.3D-01, 2.9D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 5.542566 6 C s 180 -5.374735 7 C s
169 5.305889 6 C dxx 409 -5.248683 17 H s
201 -4.838088 7 C dyy 419 4.679990 18 H s
172 4.550220 6 C dyy 126 4.372098 5 C s
257 -4.379896 9 C dxy 97 4.141088 4 O s
Vector 275 Occ=0.000000D+00 E= 2.272314D+00
MO Center= 8.5D-01, 4.1D-01, 3.4D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 10.380567 8 C dxx 429 -9.230439 19 H s
209 7.712284 8 C s 439 6.519094 20 H s
259 -6.194133 9 C dyy 201 -5.847716 7 C dyy
238 -5.547221 9 C s 419 5.332797 18 H s
180 -5.240759 7 C s 213 -4.875563 8 C s
Vector 276 Occ=0.000000D+00 E= 2.293886D+00
MO Center= -7.3D-02, -1.0D-02, 2.1D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
419 -6.798563 18 H s 201 6.499538 7 C dyy
227 -5.919487 8 C dxx 43 5.505959 2 C s
180 5.508088 7 C s 429 5.088060 19 H s
14 -4.586086 1 C s 199 4.601643 7 C dxy
209 -4.600279 8 C s 217 -4.357854 8 C s
Vector 277 Occ=0.000000D+00 E= 2.377540D+00
MO Center= 4.5D-01, -3.1D-01, 2.5D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 10.474837 6 C dxy 419 -9.783609 18 H s
199 9.205585 7 C dxy 184 -9.141380 7 C s
227 -8.688662 8 C dxx 409 8.536311 17 H s
429 8.445810 19 H s 201 7.701274 7 C dyy
213 7.333688 8 C s 257 -7.174522 9 C dxy
Vector 278 Occ=0.000000D+00 E= 2.395464D+00
MO Center= -3.9D-01, -1.4D+00, 8.8D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 11.933700 13 O s 449 -6.267428 21 H s
360 4.836960 13 O py 97 -4.801997 4 O s
242 4.065868 9 C s 271 3.704388 10 C s
314 -3.201722 11 C dxx 333 -3.116318 12 O s
302 -3.035285 11 C py 272 -2.796090 10 C px
Vector 279 Occ=0.000000D+00 E= 2.453564D+00
MO Center= -3.4D-01, -2.2D-01, 1.6D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.330193 5 C s 213 -7.697699 8 C s
184 7.609627 7 C s 170 -6.999048 6 C dxy
199 -5.880100 7 C dxy 155 -5.604895 6 C s
419 5.606348 18 H s 257 5.565353 9 C dxy
409 -5.213336 17 H s 429 -5.173190 19 H s
Vector 280 Occ=0.000000D+00 E= 2.476770D+00
MO Center= -1.5D-01, -8.6D-01, 1.3D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 5.863822 9 C dxy 286 5.729379 10 C dxy
358 4.754261 13 O s 126 -3.680181 5 C s
439 3.614260 20 H s 242 3.572703 9 C s
14 3.173072 1 C s 301 2.598557 11 C px
98 2.460767 4 O px 296 -2.422700 11 C s
Vector 281 Occ=0.000000D+00 E= 2.508231D+00
MO Center= -1.1D+00, 4.0D-01, -6.6D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.411133 4 O s 155 -8.761497 6 C s
358 7.276112 13 O s 127 6.533459 5 C px
170 -5.397699 6 C dxy 409 -5.203534 17 H s
184 5.172226 7 C s 242 5.110529 9 C s
273 -4.595525 10 C py 14 4.409444 1 C s
Vector 282 Occ=0.000000D+00 E= 2.586392D+00
MO Center= -5.0D-01, 1.8D-01, -6.7D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.019645 3 O s 329 5.586625 12 O s
242 4.706640 9 C s 213 -4.008857 8 C s
217 -3.861937 8 C s 227 3.672580 8 C dxx
184 3.450002 7 C s 238 -3.315699 9 C s
429 -3.263232 19 H s 439 3.205138 20 H s
Vector 283 Occ=0.000000D+00 E= 2.617576D+00
MO Center= 4.7D-03, -8.7D-01, -5.4D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 8.683497 12 O s 68 -7.354460 3 O s
43 -4.851544 2 C s 126 4.272712 5 C s
14 3.856452 1 C s 213 -3.808894 8 C s
302 3.669689 11 C py 227 3.613814 8 C dxx
439 3.496771 20 H s 97 -3.425693 4 O s
Vector 284 Occ=0.000000D+00 E= 2.635140D+00
MO Center= -1.3D+00, 6.3D-01, -1.9D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.205458 3 O s 14 3.184424 1 C s
155 3.155535 6 C s 358 -3.079600 13 O s
170 2.836079 6 C dxy 141 2.728133 5 C dxy
272 2.690551 10 C px 140 2.569617 5 C dxx
242 -2.549585 9 C s 409 2.401721 17 H s
Vector 285 Occ=0.000000D+00 E= 2.662183D+00
MO Center= 5.2D-01, -1.1D+00, -4.8D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 6.293180 12 O s 126 4.314131 5 C s
314 -3.604043 11 C dxx 140 -3.306387 5 C dxx
217 3.165312 8 C s 296 -3.093580 11 C s
331 2.859203 12 O py 159 -2.467792 6 C s
301 -2.472707 11 C px 122 -2.418281 5 C s
Vector 286 Occ=0.000000D+00 E= 2.684747D+00
MO Center= 1.4D+00, -1.8D-01, 1.4D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.313589 1 C s 217 -2.281952 8 C s
314 2.047167 11 C dxx 329 -2.026411 12 O s
286 1.927468 10 C dxy 44 1.786463 2 C px
126 -1.727326 5 C s 257 1.637695 9 C dxy
429 -1.544667 19 H s 131 1.526309 5 C px
Vector 287 Occ=0.000000D+00 E= 2.708017D+00
MO Center= -3.5D-01, -1.1D+00, 7.3D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 4.323515 11 C s 450 4.106379 21 H s
315 -4.048058 11 C dxy 362 -3.669020 13 O s
188 -3.539727 7 C s 449 -2.817267 21 H s
68 2.487398 3 O s 217 -2.367054 8 C s
285 -2.108935 10 C dxx 141 2.050424 5 C dxy
Vector 288 Occ=0.000000D+00 E= 2.776835D+00
MO Center= -2.5D+00, 2.7D-01, 1.2D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 2.815223 8 C s 379 -2.782162 14 H s
358 -2.755830 13 O s 304 -2.530439 11 C s
131 2.407252 5 C px 188 2.371200 7 C s
362 2.349844 13 O s 130 -2.012014 5 C s
389 1.976061 15 H s 273 1.850261 10 C py
Vector 289 Occ=0.000000D+00 E= 2.825887D+00
MO Center= 1.9D+00, 1.0D+00, 3.5D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 1.728174 8 C s 183 -1.163197 7 C pz
160 -1.141689 6 C px 159 -1.122535 6 C s
39 -1.038616 2 C s 179 0.868154 7 C pz
241 0.860872 9 C pz 161 -0.734102 6 C py
189 -0.714519 7 C px 68 0.677300 3 O s
Vector 290 Occ=0.000000D+00 E= 2.835867D+00
MO Center= -6.0D-01, 7.0D-01, -1.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.614115 8 C s 159 -4.586625 6 C s
14 3.808138 1 C s 160 -3.683669 6 C px
131 3.335692 5 C px 97 -2.955275 4 O s
43 -2.885989 2 C s 189 -2.701783 7 C px
399 -2.703711 16 H s 190 2.424238 7 C py
Vector 291 Occ=0.000000D+00 E= 2.845697D+00
MO Center= 7.6D-02, 8.3D-01, 4.0D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.168429 8 C s 159 -4.287047 6 C s
43 -3.498272 2 C s 160 -3.185820 6 C px
189 -2.642776 7 C px 399 -2.519082 16 H s
190 2.330516 7 C py 14 2.084088 1 C s
161 -1.960674 6 C py 213 1.925167 8 C s
Vector 292 Occ=0.000000D+00 E= 2.862624D+00
MO Center= -8.4D-02, -7.4D-01, 1.8D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 3.249531 8 C s 358 3.066011 13 O s
43 -2.959405 2 C s 14 2.841501 1 C s
450 -2.820452 21 H s 155 1.907062 6 C s
273 -1.841556 10 C py 188 1.602713 7 C s
184 -1.568729 7 C s 429 1.574405 19 H s
Vector 293 Occ=0.000000D+00 E= 2.870882D+00
MO Center= 1.9D+00, 1.0D+00, 2.8D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 4.958469 8 C s 188 4.625447 7 C s
97 -3.555445 4 O s 271 3.546849 10 C s
429 3.477786 19 H s 304 -3.381641 11 C s
127 -2.932095 5 C px 419 2.650712 18 H s
409 2.491210 17 H s 160 -2.400354 6 C px
Vector 294 Occ=0.000000D+00 E= 2.896189D+00
MO Center= 1.0D-01, -5.6D-01, 1.6D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
450 -2.415434 21 H s 101 -2.331184 4 O s
39 2.220377 2 C s 217 2.022550 8 C s
188 1.971098 7 C s 126 1.720436 5 C s
14 1.666855 1 C s 358 1.624277 13 O s
399 1.453321 16 H s 304 -1.369871 11 C s
Vector 295 Occ=0.000000D+00 E= 2.913243D+00
MO Center= -1.1D+00, 6.1D-01, -2.4D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
450 -2.174441 21 H s 188 2.072145 7 C s
217 1.740323 8 C s 304 -1.724697 11 C s
271 1.667498 10 C s 97 -1.574700 4 O s
160 -1.537263 6 C px 126 -1.523685 5 C s
43 -1.460007 2 C s 103 -1.285102 4 O py
Vector 296 Occ=0.000000D+00 E= 2.931508D+00
MO Center= 3.0D-01, -4.8D-01, -3.1D-04, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 5.127886 8 C s 160 -3.243980 6 C px
188 2.787875 7 C s 155 2.671507 6 C s
101 2.411365 4 O s 159 -2.401045 6 C s
131 2.288569 5 C px 14 2.273867 1 C s
304 -2.198950 11 C s 39 -2.180279 2 C s
Vector 297 Occ=0.000000D+00 E= 2.975470D+00
MO Center= -1.2D+00, 3.4D-01, -1.4D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.554144 1 C s 43 -5.385687 2 C s
97 -2.936604 4 O s 39 2.508221 2 C s
44 2.304119 2 C px 68 -2.210725 3 O s
389 2.039233 15 H s 399 1.974071 16 H s
6 -1.777602 1 C s 379 1.386091 14 H s
Vector 298 Occ=0.000000D+00 E= 2.989360D+00
MO Center= -4.4D-01, 3.0D-01, 7.3D-03, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.240297 2 C s 14 -6.551968 1 C s
131 2.412121 5 C px 68 2.217887 3 O s
184 -2.218820 7 C s 419 -2.116907 18 H s
188 1.784904 7 C s 130 -1.643355 5 C s
6 1.575134 1 C s 213 1.563686 8 C s
Vector 299 Occ=0.000000D+00 E= 3.002181D+00
MO Center= 1.5D+00, 6.1D-01, 2.8D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 5.236631 10 C s 126 -4.269786 5 C s
273 3.262220 10 C py 127 -3.138510 5 C px
429 -2.871377 19 H s 419 2.760789 18 H s
409 2.746990 17 H s 439 -2.498432 20 H s
156 2.368494 6 C px 214 2.305389 8 C px
Vector 300 Occ=0.000000D+00 E= 3.066688D+00
MO Center= 1.4D+00, 7.0D-01, 2.9D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 3.695777 9 C s 155 3.444564 6 C s
97 2.936198 4 O s 244 2.839907 9 C py
409 2.675569 17 H s 184 -2.414701 7 C s
273 -2.343667 10 C py 271 -2.183711 10 C s
157 -2.082198 6 C py 213 -1.964931 8 C s
Vector 301 Occ=0.000000D+00 E= 3.087234D+00
MO Center= -3.5D-01, 6.3D-01, 6.5D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.304036 5 C s 217 4.816009 8 C s
155 -4.623705 6 C s 97 4.456911 4 O s
68 -4.018514 3 O s 184 3.673561 7 C s
10 -3.198098 1 C s 188 3.062067 7 C s
101 -2.968554 4 O s 160 -2.970095 6 C px
Vector 302 Occ=0.000000D+00 E= 3.091758D+00
MO Center= 1.1D+00, 4.3D-01, 2.7D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 4.905408 9 C s 155 3.811522 6 C s
439 3.562586 20 H s 213 -3.473778 8 C s
217 -3.427847 8 C s 244 2.823045 9 C py
409 2.797844 17 H s 157 -2.623205 6 C py
429 -2.608488 19 H s 214 2.455596 8 C px
Vector 303 Occ=0.000000D+00 E= 3.131473D+00
MO Center= -1.2D+00, 9.5D-01, -2.2D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.032430 3 O s 72 -3.479098 3 O s
10 -3.019401 1 C s 389 2.781308 15 H s
379 2.749331 14 H s 43 2.576392 2 C s
217 2.032381 8 C s 39 1.885334 2 C s
184 1.583352 7 C s 242 1.530227 9 C s
Vector 304 Occ=0.000000D+00 E= 3.138438D+00
MO Center= 1.3D-01, 7.1D-01, 8.9D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -2.505882 4 O s 39 2.326899 2 C s
131 1.793876 5 C px 43 1.727858 2 C s
155 1.620237 6 C s 68 -1.595610 3 O s
379 -1.450482 14 H s 101 -1.342222 4 O s
72 1.213381 3 O s 127 -1.210575 5 C px
Vector 305 Occ=0.000000D+00 E= 3.156238D+00
MO Center= -2.7D+00, 6.3D-01, -5.4D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
389 2.484599 15 H s 155 1.292713 6 C s
213 1.268315 8 C s 379 -1.125152 14 H s
27 -1.049705 1 C dyy 10 -1.023700 1 C s
39 -1.018201 2 C s 126 1.015752 5 C s
68 -1.002559 3 O s 128 -0.890145 5 C py
Vector 306 Occ=0.000000D+00 E= 3.164823D+00
MO Center= 4.3D-01, 3.8D-01, 2.1D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.657336 5 C s 97 5.963783 4 O s
242 5.535335 9 C s 155 -5.358369 6 C s
213 -4.687245 8 C s 271 -3.898233 10 C s
184 3.751430 7 C s 127 2.650520 5 C px
68 -2.508074 3 O s 101 -2.499044 4 O s
Vector 307 Occ=0.000000D+00 E= 3.175672D+00
MO Center= 1.3D+00, 5.5D-01, 2.6D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.143966 5 C s 273 -1.314097 10 C py
68 -1.246164 3 O s 155 -1.215890 6 C s
127 1.208259 5 C px 131 -1.177578 5 C px
101 -1.133685 4 O s 213 -1.132805 8 C s
43 -1.126125 2 C s 10 1.099700 1 C s
Vector 308 Occ=0.000000D+00 E= 3.184964D+00
MO Center= -5.0D-01, 7.3D-01, -1.4D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.140844 2 C s 68 3.779648 3 O s
10 3.322744 1 C s 39 2.556079 2 C s
127 2.209232 5 C px 358 2.204093 13 O s
379 -2.119211 14 H s 14 -1.988537 1 C s
217 -1.950418 8 C s 40 1.932703 2 C px
Vector 309 Occ=0.000000D+00 E= 3.217713D+00
MO Center= 5.6D-01, -1.5D+00, -1.4D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 7.468272 12 O s 358 -4.522258 13 O s
272 2.524981 10 C px 362 2.410160 13 O s
126 2.316444 5 C s 333 -2.272990 12 O s
305 2.177601 11 C px 348 -2.134301 12 O dzz
97 -2.088348 4 O s 343 -1.991645 12 O dxx
Vector 310 Occ=0.000000D+00 E= 3.234973D+00
MO Center= -2.0D+00, 7.0D-01, -2.0D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.000956 3 O s 126 -2.947516 5 C s
217 -2.422655 8 C s 329 -2.322599 12 O s
10 -2.040329 1 C s 399 1.959672 16 H s
213 -1.868639 8 C s 159 1.543697 6 C s
160 1.477459 6 C px 40 -1.409337 2 C px
Vector 311 Occ=0.000000D+00 E= 3.251940D+00
MO Center= 1.6D-02, 4.8D-01, 4.3D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.529214 5 C s 97 5.392234 4 O s
127 4.305789 5 C px 184 3.654156 7 C s
271 -3.483532 10 C s 155 -3.380194 6 C s
68 2.983033 3 O s 101 -2.934435 4 O s
156 -2.539422 6 C px 409 -2.458005 17 H s
Vector 312 Occ=0.000000D+00 E= 3.284474D+00
MO Center= 1.2D+00, 6.1D-01, 2.2D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.844268 4 O s 127 2.605853 5 C px
213 -2.438302 8 C s 155 -2.260181 6 C s
43 2.145895 2 C s 271 -2.099876 10 C s
40 1.738186 2 C px 10 1.610694 1 C s
14 -1.563662 1 C s 329 1.548471 12 O s
Vector 313 Occ=0.000000D+00 E= 3.286991D+00
MO Center= -7.4D-02, -7.6D-01, -1.7D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 4.211061 12 O s 213 3.839149 8 C s
358 3.269274 13 O s 184 -2.932667 7 C s
242 -2.921249 9 C s 155 2.766198 6 C s
304 2.706312 11 C s 140 2.512596 5 C dxx
439 -2.353863 20 H s 362 -2.275415 13 O s
Vector 314 Occ=0.000000D+00 E= 3.298494D+00
MO Center= 6.0D-01, 1.1D-02, 1.6D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.668599 6 C s 126 1.902663 5 C s
358 1.650219 13 O s 101 -1.581260 4 O s
419 -1.475610 18 H s 286 -1.330576 10 C dxy
429 1.277021 19 H s 257 -1.262800 9 C dxy
39 1.210523 2 C s 242 -1.190888 9 C s
Vector 315 Occ=0.000000D+00 E= 3.315861D+00
MO Center= 1.2D+00, 5.3D-01, 1.6D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.364557 6 C s 184 -3.765288 7 C s
68 -3.168657 3 O s 358 2.514100 13 O s
300 -2.450432 11 C s 43 -2.396419 2 C s
14 2.194563 1 C s 97 -2.042875 4 O s
271 1.915641 10 C s 429 1.905254 19 H s
Vector 316 Occ=0.000000D+00 E= 3.329294D+00
MO Center= 9.8D-01, -1.7D-01, 1.8D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.665438 5 C s 273 -3.289138 10 C py
43 -3.123426 2 C s 128 -2.645641 5 C py
217 -2.595516 8 C s 131 -2.492111 5 C px
300 -2.495610 11 C s 155 2.353460 6 C s
39 -2.243291 2 C s 159 1.986037 6 C s
Vector 317 Occ=0.000000D+00 E= 3.340568D+00
MO Center= 8.9D-01, -1.8D-01, 1.6D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 2.939736 8 C s 217 -2.755273 8 C s
126 -2.308989 5 C s 14 2.148265 1 C s
329 -1.674124 12 O s 127 1.570715 5 C px
419 -1.575767 18 H s 10 1.508315 1 C s
272 -1.492481 10 C px 362 1.469449 13 O s
Vector 318 Occ=0.000000D+00 E= 3.347669D+00
MO Center= 2.7D-02, 3.0D-01, 2.4D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.533616 5 C s 272 3.047599 10 C px
273 -3.011614 10 C py 128 -2.199758 5 C py
188 1.822212 7 C s 184 -1.783785 7 C s
301 -1.676526 11 C px 329 1.610228 12 O s
213 -1.591037 8 C s 127 1.561379 5 C px
Vector 319 Occ=0.000000D+00 E= 3.363652D+00
MO Center= 4.8D-01, 3.0D-01, 1.0D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.729639 9 C s 271 -3.365972 10 C s
126 -2.959568 5 C s 243 -2.816099 9 C px
272 -2.799037 10 C px 184 2.765439 7 C s
429 -2.634642 19 H s 217 -2.523987 8 C s
214 2.261585 8 C px 157 -1.608514 6 C py
Vector 320 Occ=0.000000D+00 E= 3.377186D+00
MO Center= 4.1D-01, -6.0D-01, 3.9D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.869276 5 C s 213 -3.253863 8 C s
272 2.476279 10 C px 157 2.082835 6 C py
409 -1.930193 17 H s 39 -1.817869 2 C s
329 -1.824886 12 O s 101 1.622035 4 O s
419 1.622492 18 H s 68 1.578125 3 O s
Vector 321 Occ=0.000000D+00 E= 3.406470D+00
MO Center= 1.2D+00, 2.7D-01, 2.0D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.942798 6 C s 242 -6.096542 9 C s
271 -5.642100 10 C s 128 -4.252527 5 C py
272 3.719451 10 C px 213 3.502124 8 C s
157 -2.984510 6 C py 358 -2.666784 13 O s
329 2.218830 12 O s 419 -2.182513 18 H s
Vector 322 Occ=0.000000D+00 E= 3.409615D+00
MO Center= 5.4D-01, 6.5D-01, 2.0D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.746685 6 C s 126 -4.135507 5 C s
304 -3.561633 11 C s 127 -2.917427 5 C px
184 -2.785227 7 C s 271 2.295271 10 C s
190 -2.235738 7 C py 188 2.013461 7 C s
159 1.911594 6 C s 273 1.750265 10 C py
Vector 323 Occ=0.000000D+00 E= 3.429060D+00
MO Center= 6.4D-01, 3.2D-01, 1.4D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 4.360909 13 O s 329 -3.546153 12 O s
155 2.927746 6 C s 244 2.900453 9 C py
131 -2.278573 5 C px 242 2.095957 9 C s
243 -2.069408 9 C px 214 2.024238 8 C px
218 2.030596 8 C px 301 1.930715 11 C px
Vector 324 Occ=0.000000D+00 E= 3.438312D+00
MO Center= 9.4D-01, 6.5D-01, 2.4D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 4.961802 10 C s 273 2.935440 10 C py
127 -2.112894 5 C px 217 2.097072 8 C s
128 1.755868 5 C py 159 -1.721189 6 C s
419 1.694338 18 H s 101 -1.619379 4 O s
161 -1.620582 6 C py 126 -1.605562 5 C s
Vector 325 Occ=0.000000D+00 E= 3.452510D+00
MO Center= 2.9D-01, -7.0D-02, 1.1D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.899915 7 C s 213 -6.250506 8 C s
126 5.960512 5 C s 300 4.317087 11 C s
159 -3.743906 6 C s 409 -3.649745 17 H s
217 3.621401 8 C s 358 3.458562 13 O s
271 -2.945208 10 C s 140 -2.822195 5 C dxx
Vector 326 Occ=0.000000D+00 E= 3.467065D+00
MO Center= 6.3D-01, -4.0D-01, 7.7D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 3.001736 9 C s 213 -2.668994 8 C s
10 -2.478948 1 C s 126 -2.457913 5 C s
127 -2.026792 5 C px 272 -1.986384 10 C px
217 1.959128 8 C s 273 1.943277 10 C py
358 1.872384 13 O s 68 1.814897 3 O s
Vector 327 Occ=0.000000D+00 E= 3.468580D+00
MO Center= 9.8D-01, 5.3D-01, 1.7D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.996687 7 C s 156 -2.317567 6 C px
409 -2.179850 17 H s 10 2.047714 1 C s
271 -2.010362 10 C s 68 1.896338 3 O s
218 -1.877601 8 C px 160 -1.781399 6 C px
155 -1.606644 6 C s 186 -1.546492 7 C py
Vector 328 Occ=0.000000D+00 E= 3.486119D+00
MO Center= -2.3D+00, 8.5D-01, -8.7D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.050250 1 C s 126 -4.771371 5 C s
11 3.621381 1 C px 39 -3.628120 2 C s
68 3.082785 3 O s 40 2.923687 2 C px
271 2.564642 10 C s 156 2.324982 6 C px
7 1.858363 1 C px 35 -1.833309 2 C s
Vector 329 Occ=0.000000D+00 E= 3.501956D+00
MO Center= 1.9D-01, 6.0D-01, 1.2D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.234185 5 C s 242 -4.704991 9 C s
213 3.795498 8 C s 68 -2.985446 3 O s
272 2.513946 10 C px 227 -2.119940 8 C dxx
301 -2.040167 11 C px 39 2.027585 2 C s
419 -1.986531 18 H s 315 -1.905518 11 C dxy
Vector 330 Occ=0.000000D+00 E= 3.505838D+00
MO Center= 3.9D-01, 6.9D-01, 1.6D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.399821 6 C s 10 3.314940 1 C s
39 -2.739013 2 C s 14 1.985397 1 C s
271 -1.918348 10 C s 128 -1.827516 5 C py
11 1.720385 1 C px 126 -1.695671 5 C s
156 -1.575391 6 C px 40 1.342397 2 C px
Vector 331 Occ=0.000000D+00 E= 3.537064D+00
MO Center= -5.3D-01, 3.9D-01, -1.2D-03, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
273 3.269437 10 C py 358 2.892262 13 O s
155 -2.372220 6 C s 127 -2.302360 5 C px
217 -2.304764 8 C s 300 2.095994 11 C s
131 -1.916700 5 C px 160 1.810945 6 C px
159 1.717934 6 C s 286 -1.531253 10 C dxy
Vector 332 Occ=0.000000D+00 E= 3.547686D+00
MO Center= 2.4D-01, 1.1D-01, 1.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.685364 7 C s 242 7.890273 9 C s
155 -7.337082 6 C s 213 -6.600131 8 C s
271 -5.030635 10 C s 304 4.863678 11 C s
300 4.253239 11 C s 272 -4.015457 10 C px
188 -3.169232 7 C s 214 3.181267 8 C px
Vector 333 Occ=0.000000D+00 E= 3.565365D+00
MO Center= -5.8D-01, 7.2D-01, 9.7D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 3.753127 10 C px 126 3.623748 5 C s
300 3.416511 11 C s 127 -3.161460 5 C px
217 3.170562 8 C s 101 -2.384293 4 O s
128 -2.128781 5 C py 159 -1.915550 6 C s
155 1.839257 6 C s 188 1.731309 7 C s
Vector 334 Occ=0.000000D+00 E= 3.567910D+00
MO Center= 9.4D-01, 3.9D-01, 2.1D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.970398 4 O s 300 -3.725334 11 C s
184 -3.479466 7 C s 127 3.405827 5 C px
273 -3.375647 10 C py 14 3.165699 1 C s
272 -2.313827 10 C px 10 2.249787 1 C s
358 -2.171984 13 O s 101 2.152590 4 O s
Vector 335 Occ=0.000000D+00 E= 3.586610D+00
MO Center= -3.0D-01, 4.9D-01, 3.6D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.767439 4 O s 213 2.090093 8 C s
68 -2.001112 3 O s 217 1.880104 8 C s
39 -1.623037 2 C s 42 -1.626714 2 C pz
273 1.534082 10 C py 300 1.522302 11 C s
379 -1.526219 14 H s 131 1.431002 5 C px
Vector 336 Occ=0.000000D+00 E= 3.592945D+00
MO Center= 9.3D-01, 7.1D-01, 2.1D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.801689 3 O s 97 -2.698820 4 O s
155 2.396748 6 C s 184 -2.112259 7 C s
101 -1.785968 4 O s 242 -1.676722 9 C s
126 1.654607 5 C s 42 1.592094 2 C pz
273 -1.554016 10 C py 301 -1.561030 11 C px
Vector 337 Occ=0.000000D+00 E= 3.599135D+00
MO Center= -9.4D-01, 4.5D-01, 5.2D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 2.493715 8 C s 379 2.078188 14 H s
9 -1.750186 1 C pz 184 -1.621191 7 C s
271 -1.611476 10 C s 126 -1.581430 5 C s
14 1.570418 1 C s 43 -1.551844 2 C s
244 -1.418078 9 C py 389 -1.319082 15 H s
Vector 338 Occ=0.000000D+00 E= 3.611572D+00
MO Center= -6.8D-01, 4.7D-01, 6.9D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 4.196023 11 C s 271 -3.524751 10 C s
273 2.530052 10 C py 126 -1.775861 5 C s
389 1.722676 15 H s 39 1.589054 2 C s
128 -1.575018 5 C py 170 1.495949 6 C dxy
302 1.496333 11 C py 450 1.486311 21 H s
Vector 339 Occ=0.000000D+00 E= 3.619602D+00
MO Center= -4.0D-01, 1.1D-01, 7.1D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.134528 5 C s 300 -3.925553 11 C s
273 -3.290159 10 C py 184 2.501943 7 C s
43 -2.222134 2 C s 409 -2.170489 17 H s
379 -2.051822 14 H s 329 1.886809 12 O s
14 1.857625 1 C s 301 -1.843263 11 C px
Vector 340 Occ=0.000000D+00 E= 3.635362D+00
MO Center= -1.6D+00, 4.5D-01, -2.4D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.242848 4 O s 272 -3.448160 10 C px
126 -3.408764 5 C s 399 2.833722 16 H s
213 2.681056 8 C s 358 2.425432 13 O s
68 2.119948 3 O s 184 -2.058992 7 C s
242 1.967494 9 C s 127 1.814850 5 C px
Vector 341 Occ=0.000000D+00 E= 3.638997D+00
MO Center= 5.5D-01, 1.6D-01, 1.1D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 4.994591 9 C s 155 -4.734487 6 C s
300 -4.427151 11 C s 126 4.310584 5 C s
273 -3.774932 10 C py 272 -3.048668 10 C px
358 2.520869 13 O s 184 2.227239 7 C s
302 -2.201780 11 C py 131 2.160192 5 C px
Vector 342 Occ=0.000000D+00 E= 3.650316D+00
MO Center= 4.4D-01, 4.0D-01, 1.2D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.618571 5 C s 97 3.504303 4 O s
155 -2.623049 6 C s 358 -2.625904 13 O s
151 2.484242 6 C s 409 -2.490222 17 H s
329 2.271799 12 O s 14 -2.064112 1 C s
419 2.040518 18 H s 172 1.966328 6 C dyy
Vector 343 Occ=0.000000D+00 E= 3.665996D+00
MO Center= -4.3D-01, 4.8D-01, 1.2D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 5.102957 8 C s 126 3.553667 5 C s
160 -3.560776 6 C px 188 3.270722 7 C s
170 -3.083409 6 C dxy 213 3.055765 8 C s
184 -2.908661 7 C s 159 -2.888783 6 C s
140 -2.372731 5 C dxx 190 2.279260 7 C py
Vector 344 Occ=0.000000D+00 E= 3.694895D+00
MO Center= 7.3D-01, 1.5D-01, 9.6D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 3.701760 10 C s 68 -2.647526 3 O s
155 -2.567091 6 C s 128 2.211918 5 C py
304 -2.088473 11 C s 217 -2.060996 8 C s
159 1.975258 6 C s 184 1.878672 7 C s
244 1.688943 9 C py 302 -1.642905 11 C py
Vector 345 Occ=0.000000D+00 E= 3.722548D+00
MO Center= 6.8D-01, -1.3D-01, 1.3D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.991176 7 C s 155 -5.407536 6 C s
213 -4.910610 8 C s 242 3.719096 9 C s
273 -3.579560 10 C py 127 3.222469 5 C px
217 -2.986273 8 C s 271 -2.915234 10 C s
126 2.875366 5 C s 97 2.655038 4 O s
Vector 346 Occ=0.000000D+00 E= 3.728738D+00
MO Center= 7.7D-01, 5.1D-01, 2.3D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 10.960300 9 C s 126 10.788402 5 C s
184 10.602414 7 C s 213 -10.586833 8 C s
271 -9.457125 10 C s 155 -9.234668 6 C s
273 -6.913878 10 C py 127 5.140783 5 C px
186 -4.603456 7 C py 214 4.582972 8 C px
Vector 347 Occ=0.000000D+00 E= 3.765910D+00
MO Center= 8.3D-01, 4.3D-02, 1.7D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.447525 9 C s 271 -5.710159 10 C s
213 -3.265719 8 C s 272 -3.142800 10 C px
39 2.919498 2 C s 329 -2.781260 12 O s
300 2.730283 11 C s 199 2.483653 7 C dxy
358 2.351375 13 O s 409 -2.333351 17 H s
Vector 348 Occ=0.000000D+00 E= 3.779381D+00
MO Center= -3.7D-01, 7.1D-01, -1.3D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.312627 2 C s 188 3.471078 7 C s
155 -3.113164 6 C s 217 2.478384 8 C s
126 2.457048 5 C s 160 -2.398636 6 C px
43 2.317217 2 C s 157 2.299331 6 C py
14 -2.281039 1 C s 127 2.249527 5 C px
Vector 349 Occ=0.000000D+00 E= 3.804646D+00
MO Center= 1.0D+00, 4.0D-01, 2.8D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
429 3.321273 19 H s 97 3.217961 4 O s
227 -3.180174 8 C dxx 217 3.148438 8 C s
242 2.872862 9 C s 439 -2.790135 20 H s
213 -2.594522 8 C s 419 -2.498519 18 H s
300 -2.461128 11 C s 143 -2.378835 5 C dyy
Vector 350 Occ=0.000000D+00 E= 3.811044D+00
MO Center= -8.3D-01, 4.2D-01, 4.4D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.290281 6 C s 213 4.604784 8 C s
126 -4.385729 5 C s 242 -3.417096 9 C s
184 -3.279409 7 C s 97 3.230059 4 O s
14 -2.644534 1 C s 199 -2.604002 7 C dxy
157 -2.562800 6 C py 286 2.555234 10 C dxy
Vector 351 Occ=0.000000D+00 E= 3.822755D+00
MO Center= -1.5D+00, 5.4D-02, -5.7D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -2.709291 10 C s 97 2.626977 4 O s
329 -2.579406 12 O s 217 -2.314743 8 C s
304 2.230158 11 C s 302 -2.098681 11 C py
272 -2.079721 10 C px 273 -2.075704 10 C py
300 2.019325 11 C s 14 -1.950854 1 C s
Vector 352 Occ=0.000000D+00 E= 3.828864D+00
MO Center= 6.7D-01, 5.8D-01, 2.3D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 5.261327 5 C px 273 -4.509768 10 C py
300 -4.081554 11 C s 271 -3.568498 10 C s
213 -3.536305 8 C s 217 3.503971 8 C s
101 3.441755 4 O s 242 2.592231 9 C s
184 2.554225 7 C s 159 -2.522788 6 C s
Vector 353 Occ=0.000000D+00 E= 3.846305D+00
MO Center= -1.9D-01, 4.2D-01, 5.4D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 12.835008 9 C s 184 12.424312 7 C s
271 -12.437233 10 C s 213 -12.331621 8 C s
155 -11.189536 6 C s 126 8.849954 5 C s
214 5.783495 8 C px 244 5.271011 9 C py
127 5.215794 5 C px 273 -4.831237 10 C py
Vector 354 Occ=0.000000D+00 E= 3.856320D+00
MO Center= 7.0D-01, 1.8D-01, 2.0D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
429 4.839420 19 H s 199 4.517591 7 C dxy
227 -4.478854 8 C dxx 122 -4.059275 5 C s
257 -3.964330 9 C dxy 143 -3.689813 5 C dyy
419 -3.464910 18 H s 286 -3.272090 10 C dxy
126 2.931778 5 C s 39 2.912143 2 C s
Vector 355 Occ=0.000000D+00 E= 3.912530D+00
MO Center= -2.0D+00, 6.4D-01, -1.7D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 11.640389 5 C s 271 -6.881338 10 C s
97 -4.178092 4 O s 184 3.798556 7 C s
213 -3.742792 8 C s 155 -3.662243 6 C s
272 3.614237 10 C px 273 -2.557263 10 C py
128 -2.543141 5 C py 358 -2.484354 13 O s
Vector 356 Occ=0.000000D+00 E= 3.939224D+00
MO Center= 2.0D-01, -8.0D-02, 2.0D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 15.141261 10 C s 126 -13.457045 5 C s
155 9.031538 6 C s 213 8.760662 8 C s
184 -8.497092 7 C s 242 -7.977371 9 C s
273 6.773130 10 C py 127 -6.534173 5 C px
170 -4.537124 6 C dxy 257 4.539255 9 C dxy
Vector 357 Occ=0.000000D+00 E= 3.947635D+00
MO Center= -5.0D-01, -5.2D-01, 2.7D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.530579 5 C s 155 -6.265577 6 C s
271 -5.225650 10 C s 184 4.297189 7 C s
257 -3.520907 9 C dxy 213 -2.765716 8 C s
227 -2.691342 8 C dxx 43 -2.668496 2 C s
122 -2.604579 5 C s 429 2.583384 19 H s
Vector 358 Occ=0.000000D+00 E= 3.967849D+00
MO Center= 2.4D+00, 1.2D+00, 3.4D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 3.871218 10 C s 126 -2.909551 5 C s
155 2.148778 6 C s 242 -2.076692 9 C s
213 1.757475 8 C s 184 -1.744536 7 C s
257 1.234156 9 C dxy 127 -1.067079 5 C px
199 -1.039041 7 C dxy 170 -1.008911 6 C dxy
Vector 359 Occ=0.000000D+00 E= 3.979112D+00
MO Center= -2.2D+00, 3.4D-01, 1.2D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.763219 5 C s 271 -3.699365 10 C s
97 -2.329048 4 O s 242 2.303994 9 C s
14 1.771129 1 C s 155 -1.774140 6 C s
184 1.760588 7 C s 213 -1.698416 8 C s
243 -1.675990 9 C px 101 -1.272775 4 O s
Vector 360 Occ=0.000000D+00 E= 4.003888D+00
MO Center= 2.0D+00, 9.3D-01, 3.4D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 1.974446 9 C s 271 -1.633180 10 C s
126 1.253471 5 C s 272 -1.202190 10 C px
315 1.197452 11 C dxy 155 -1.124680 6 C s
184 1.044108 7 C s 301 0.871565 11 C px
170 0.845215 6 C dxy 213 -0.849208 8 C s
Vector 361 Occ=0.000000D+00 E= 4.006534D+00
MO Center= 1.3D-01, -1.1D+00, -2.1D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.287047 9 C s 272 -4.306752 10 C px
155 -3.374833 6 C s 213 -3.312345 8 C s
271 -3.113921 10 C s 184 3.056504 7 C s
301 2.520927 11 C px 243 -2.450660 9 C px
329 -2.336075 12 O s 128 2.304548 5 C py
Vector 362 Occ=0.000000D+00 E= 4.017778D+00
MO Center= 7.5D-01, 9.8D-01, 3.4D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 -1.117161 10 C px 242 1.075087 9 C s
273 1.073879 10 C py 43 0.975598 2 C s
128 0.945961 5 C py 243 -0.933572 9 C px
126 -0.874870 5 C s 141 0.866489 5 C dxy
300 0.861061 11 C s 11 -0.847860 1 C px
Vector 363 Occ=0.000000D+00 E= 4.030164D+00
MO Center= -1.5D+00, 7.1D-01, -6.5D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.751229 5 C s 271 -3.606838 10 C s
14 -2.974339 1 C s 273 -2.245521 10 C py
184 2.084918 7 C s 155 -1.897882 6 C s
242 1.869977 9 C s 128 -1.789173 5 C py
213 -1.771927 8 C s 127 1.742656 5 C px
Vector 364 Occ=0.000000D+00 E= 4.043971D+00
MO Center= 1.6D+00, 8.3D-01, 2.7D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.403722 1 C s 43 -1.760676 2 C s
217 1.280097 8 C s 242 -1.189540 9 C s
131 1.113085 5 C px 160 -1.033198 6 C px
170 1.028706 6 C dxy 184 -0.992820 7 C s
213 0.970145 8 C s 409 0.937472 17 H s
Vector 365 Occ=0.000000D+00 E= 4.052285D+00
MO Center= 5.0D-01, 2.1D-01, 1.7D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 4.493976 11 C s 273 4.423930 10 C py
126 -3.874272 5 C s 14 -3.409613 1 C s
128 3.351057 5 C py 141 3.219375 5 C dxy
43 3.134575 2 C s 170 -3.121061 6 C dxy
127 -2.611634 5 C px 217 2.533160 8 C s
Vector 366 Occ=0.000000D+00 E= 4.096127D+00
MO Center= 9.2D-01, 1.3D-01, 1.6D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 9.431093 10 C s 242 -7.024628 9 C s
126 -6.987523 5 C s 213 6.416537 8 C s
227 -5.534156 8 C dxx 429 5.326358 19 H s
257 -3.577783 9 C dxy 439 -3.354534 20 H s
209 -3.287456 8 C s 259 2.899003 9 C dyy
Vector 367 Occ=0.000000D+00 E= 4.119548D+00
MO Center= -9.6D-01, 9.3D-01, 2.7D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.010159 7 C s 271 -4.680910 10 C s
419 4.068826 18 H s 14 3.882368 1 C s
213 -3.493883 8 C s 242 3.288339 9 C s
97 -3.268229 4 O s 201 -3.207798 7 C dyy
199 -3.127001 7 C dxy 180 -3.093758 7 C s
Vector 368 Occ=0.000000D+00 E= 4.123586D+00
MO Center= -2.8D+00, 7.2D-01, -1.7D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.244235 5 C s 273 -2.163658 10 C py
419 -2.151282 18 H s 199 2.096755 7 C dxy
128 -2.003207 5 C py 272 1.999647 10 C px
450 -1.962679 21 H s 97 1.892856 4 O s
300 -1.668833 11 C s 242 -1.591672 9 C s
Vector 369 Occ=0.000000D+00 E= 4.138763D+00
MO Center= -1.4D+00, 7.9D-01, -1.3D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -9.351165 10 C s 126 8.718502 5 C s
184 7.370518 7 C s 155 -6.374549 6 C s
213 -6.366504 8 C s 242 5.083910 9 C s
419 2.887601 18 H s 14 -2.869808 1 C s
188 2.804140 7 C s 201 -2.758745 7 C dyy
Vector 370 Occ=0.000000D+00 E= 4.149095D+00
MO Center= 1.4D+00, 4.0D-01, 2.4D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.361824 7 C s 126 4.668874 5 C s
213 -4.353022 8 C s 257 -4.015612 9 C dxy
439 -3.605202 20 H s 141 3.133531 5 C dxy
180 -3.023822 7 C s 286 -2.960224 10 C dxy
419 2.900858 18 H s 209 2.808316 8 C s
Vector 371 Occ=0.000000D+00 E= 4.155097D+00
MO Center= -2.5D+00, 4.7D-01, 1.7D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.185039 4 O s 242 -3.381308 9 C s
184 -3.228094 7 C s 271 2.489043 10 C s
419 -2.491399 18 H s 155 2.464982 6 C s
199 2.339671 7 C dxy 213 2.061020 8 C s
201 2.045396 7 C dyy 170 2.029960 6 C dxy
Vector 372 Occ=0.000000D+00 E= 4.172460D+00
MO Center= 1.7D+00, 8.1D-01, 3.4D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 5.584305 9 C s 409 4.948496 17 H s
213 -4.922639 8 C s 439 4.336254 20 H s
155 4.309711 6 C s 259 -3.359419 9 C dyy
170 3.212841 6 C dxy 209 3.073619 8 C s
127 -3.000314 5 C px 429 -2.965068 19 H s
Vector 373 Occ=0.000000D+00 E= 4.196093D+00
MO Center= 5.6D-01, 2.8D-01, 2.8D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 9.527708 6 C s 184 -8.175030 7 C s
213 6.973163 8 C s 242 -4.493260 9 C s
300 3.941100 11 C s 288 3.513615 10 C dyy
126 -3.128879 5 C s 286 3.144281 10 C dxy
214 -2.941587 8 C px 128 -2.864026 5 C py
Vector 374 Occ=0.000000D+00 E= 4.230585D+00
MO Center= 8.7D-01, 6.3D-01, 3.3D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 10.073538 6 C s 242 -9.471384 9 C s
184 -8.934763 7 C s 213 8.518359 8 C s
126 -6.544806 5 C s 151 -4.784938 6 C s
271 4.723385 10 C s 238 4.383687 9 C s
180 4.225306 7 C s 169 -3.717346 6 C dxx
Vector 375 Occ=0.000000D+00 E= 4.260635D+00
MO Center= 3.1D-01, -4.0D-01, 2.5D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -4.523392 8 C s 184 4.165024 7 C s
170 3.705050 6 C dxy 199 3.443168 7 C dxy
217 3.046075 8 C s 271 2.955486 10 C s
68 2.681326 3 O s 159 -2.566530 6 C s
450 -2.525506 21 H s 230 2.265278 8 C dyy
Vector 376 Occ=0.000000D+00 E= 4.270083D+00
MO Center= 1.8D+00, 8.1D-01, 3.5D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 3.134403 8 C s 244 -3.007471 9 C py
126 -2.740873 5 C s 257 2.317256 9 C dxy
184 2.273288 7 C s 156 -2.196891 6 C px
155 2.125046 6 C s 215 -2.113849 8 C py
243 -1.984745 9 C px 272 -1.908277 10 C px
Vector 377 Occ=0.000000D+00 E= 4.272515D+00
MO Center= -2.1D+00, 3.4D-01, 2.1D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -2.347096 3 O s 242 -2.354397 9 C s
271 2.342907 10 C s 217 -2.310639 8 C s
39 2.276716 2 C s 273 1.931286 10 C py
126 -1.875798 5 C s 127 -1.850036 5 C px
409 1.762077 17 H s 43 1.614854 2 C s
Vector 378 Occ=0.000000D+00 E= 4.301178D+00
MO Center= 1.2D+00, 4.0D-01, 2.7D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 4.521652 10 C s 156 4.038502 6 C px
126 -3.602866 5 C s 185 3.590563 7 C px
155 3.283506 6 C s 217 2.793634 8 C s
128 2.752246 5 C py 184 -2.666761 7 C s
122 2.628130 5 C s 329 -2.421285 12 O s
Vector 379 Occ=0.000000D+00 E= 4.340479D+00
MO Center= 1.5D+00, 6.2D-01, 3.0D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 4.887410 8 C py 126 4.230992 5 C s
185 -4.022959 7 C px 243 3.939926 9 C px
300 -3.944664 11 C s 140 3.894035 5 C dxx
159 3.691389 6 C s 288 -3.610895 10 C dyy
217 -3.543540 8 C s 304 -3.453291 11 C s
Vector 380 Occ=0.000000D+00 E= 4.401387D+00
MO Center= -3.5D-01, -8.2D-01, 3.4D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -3.865543 9 C s 128 3.817311 5 C py
213 3.620631 8 C s 156 3.342367 6 C px
215 -3.150052 8 C py 185 2.971519 7 C px
273 2.938588 10 C py 244 -2.780466 9 C py
271 2.475387 10 C s 288 2.243030 10 C dyy
Vector 381 Occ=0.000000D+00 E= 4.408248D+00
MO Center= 7.0D-01, 3.0D-01, 3.6D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 -5.636451 10 C px 128 5.473429 5 C py
185 4.869616 7 C px 215 -4.781624 8 C py
156 4.704238 6 C px 243 -4.216078 9 C px
409 3.487632 17 H s 244 -3.377422 9 C py
213 3.099632 8 C s 126 3.069368 5 C s
Vector 382 Occ=0.000000D+00 E= 4.444858D+00
MO Center= 1.5D+00, 4.3D-01, 3.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.203412 5 C s 217 -6.122202 8 C s
429 -6.020874 19 H s 128 -5.948564 5 C py
272 5.674135 10 C px 227 5.462098 8 C dxx
439 4.525793 20 H s 159 4.450400 6 C s
257 3.787424 9 C dxy 243 3.478887 9 C px
Vector 383 Occ=0.000000D+00 E= 4.576080D+00
MO Center= 1.2D+00, -3.0D-01, 1.6D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
439 4.918631 20 H s 170 4.774766 6 C dxy
199 3.941492 7 C dxy 300 3.538066 11 C s
184 3.116784 7 C s 419 -3.033176 18 H s
259 -2.932266 9 C dyy 409 2.706643 17 H s
217 -2.673239 8 C s 242 -2.498495 9 C s
Vector 384 Occ=0.000000D+00 E= 4.629767D+00
MO Center= 1.4D+00, 4.9D-01, 3.0D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.782314 5 C s 271 -10.109259 10 C s
242 8.379458 9 C s 213 -7.645951 8 C s
143 -7.525234 5 C dyy 286 -7.182333 10 C dxy
155 -6.914969 6 C s 151 6.598168 6 C s
209 6.354313 8 C s 122 -6.120089 5 C s
Vector 385 Occ=0.000000D+00 E= 4.689903D+00
MO Center= -3.0D+00, 7.7D-01, -1.7D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.542387 1 C s 43 -4.693621 2 C s
39 2.107285 2 C s 6 1.874454 1 C s
44 1.718001 2 C px 36 1.623470 2 C px
10 -1.594488 1 C s 7 1.546524 1 C px
24 1.465015 1 C dxx 53 -1.448212 2 C dxx
Vector 386 Occ=0.000000D+00 E= 4.729583D+00
MO Center= 2.3D+00, 8.2D-01, 3.2D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -4.496264 10 C s 184 4.353150 7 C s
242 3.862955 9 C s 155 -2.851444 6 C s
286 -2.838882 10 C dxy 217 2.536394 8 C s
131 2.471960 5 C px 429 -2.428347 19 H s
126 2.395430 5 C s 300 -2.032491 11 C s
Vector 387 Occ=0.000000D+00 E= 4.788520D+00
MO Center= 1.2D+00, 7.2D-01, 3.6D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.487953 6 C s 242 -3.630798 9 C s
170 -3.228885 6 C dxy 409 -3.083921 17 H s
257 2.640226 9 C dxy 272 2.081215 10 C px
127 -1.986384 5 C px 439 1.954356 20 H s
126 1.782628 5 C s 160 -1.728851 6 C px
Vector 388 Occ=0.000000D+00 E= 4.997197D+00
MO Center= 1.4D+00, 1.6D-01, 2.4D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.255591 5 C s 101 -1.919456 4 O s
14 -1.888272 1 C s 271 1.872601 10 C s
304 1.785041 11 C s 122 -1.746693 5 C s
300 1.705546 11 C s 429 1.667734 19 H s
239 -1.649707 9 C px 277 1.654986 10 C py
Vector 389 Occ=0.000000D+00 E= 5.046657D+00
MO Center= -3.2D+00, 5.1D-01, -1.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 1.173399 5 C py 8 -0.980032 1 C py
272 -0.970090 10 C px 271 0.936265 10 C s
393 -0.862901 15 H py 9 -0.841453 1 C pz
389 -0.836439 15 H s 155 -0.801750 6 C s
384 -0.751329 14 H pz 390 0.683454 15 H s
Vector 390 Occ=0.000000D+00 E= 5.079152D+00
MO Center= -8.8D-01, -2.1D+00, 1.2D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
357 1.429766 13 O pz 353 -1.148102 13 O pz
217 1.089544 8 C s 361 -1.058926 13 O pz
126 -0.786012 5 C s 188 0.752764 7 C s
14 -0.741583 1 C s 304 -0.702304 11 C s
365 0.645034 13 O pz 248 -0.630810 9 C py
Vector 391 Occ=0.000000D+00 E= 5.108574D+00
MO Center= -3.3D-01, 5.0D-01, -2.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.705093 2 C s 14 -1.492511 1 C s
286 -1.272532 10 C dxy 126 1.200622 5 C s
124 1.059998 5 C py 182 1.031672 7 C py
184 0.941440 7 C s 180 -0.926355 7 C s
228 -0.907593 8 C dxy 201 -0.887486 7 C dyy
Vector 392 Occ=0.000000D+00 E= 5.118608D+00
MO Center= -1.3D+00, 1.0D+00, -2.9D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.194347 1 C s 43 -2.056467 2 C s
126 -1.234092 5 C s 44 1.187820 2 C px
39 1.111391 2 C s 124 1.028946 5 C py
131 -1.005020 5 C px 188 -0.985163 7 C s
153 0.905774 6 C py 182 0.883841 7 C py
Vector 393 Occ=0.000000D+00 E= 5.122500D+00
MO Center= 4.3D-01, -1.6D+00, -3.8D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.867223 5 C s 217 1.549179 8 C s
188 1.534554 7 C s 304 -1.510342 11 C s
160 -1.383956 6 C px 131 1.366017 5 C px
248 -1.284891 9 C py 328 -1.195638 12 O pz
132 -0.957455 5 C py 324 0.959783 12 O pz
Vector 394 Occ=0.000000D+00 E= 5.132752D+00
MO Center= 1.8D+00, 3.3D-01, 2.0D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 1.828472 6 C px 300 1.610125 11 C s
248 1.516214 9 C py 151 -1.480777 6 C s
217 -1.457715 8 C s 155 1.419693 6 C s
188 -1.426788 7 C s 180 1.369298 7 C s
169 -1.289198 6 C dxx 170 1.288525 6 C dxy
Vector 395 Occ=0.000000D+00 E= 5.143453D+00
MO Center= -1.1D+00, 1.2D+00, -6.4D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 0.972575 4 O s 156 -0.953111 6 C px
127 0.932290 5 C px 66 0.915326 3 O py
67 0.874877 3 O pz 209 -0.863079 8 C s
184 0.846117 7 C s 101 0.803812 4 O s
141 -0.794429 5 C dxy 39 -0.778575 2 C s
Vector 396 Occ=0.000000D+00 E= 5.242977D+00
MO Center= 1.4D+00, 8.2D-01, 3.6D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 4.842367 8 C dxx 201 -4.100126 7 C dyy
257 3.765028 9 C dxy 429 -3.669672 19 H s
419 3.606186 18 H s 273 3.247402 10 C py
180 -2.878049 7 C s 209 2.864727 8 C s
170 -2.809494 6 C dxy 199 -2.663853 7 C dxy
Vector 397 Occ=0.000000D+00 E= 5.258092D+00
MO Center= 4.8D-01, 6.1D-01, 3.4D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 4.046695 5 C py 272 -3.877535 10 C px
199 3.270481 7 C dxy 155 -3.205729 6 C s
227 -2.867931 8 C dxx 170 2.512468 6 C dxy
101 2.499521 4 O s 429 2.395595 19 H s
188 2.346448 7 C s 304 -2.234343 11 C s
Vector 398 Occ=0.000000D+00 E= 5.342582D+00
MO Center= -4.6D-01, 8.4D-01, -4.8D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.521848 1 C s 217 3.044113 8 C s
43 -2.862082 2 C s 101 2.869531 4 O s
40 -2.441483 2 C px 159 -2.198682 6 C s
39 -2.048042 2 C s 44 1.989318 2 C px
141 1.777590 5 C dxy 10 -1.665204 1 C s
Vector 399 Occ=0.000000D+00 E= 5.372814D+00
MO Center= -1.7D-01, 4.1D-01, -2.9D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 -3.374776 5 C py 14 3.357141 1 C s
43 -2.786326 2 C s 272 2.712152 10 C px
155 2.154257 6 C s 44 1.854643 2 C px
141 -1.757851 5 C dxy 157 -1.691519 6 C py
228 -1.680356 8 C dxy 271 -1.687676 10 C s
Vector 400 Occ=0.000000D+00 E= 5.432684D+00
MO Center= 8.2D-01, -1.7D+00, -1.9D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 3.600679 10 C dxy 273 -2.890164 10 C py
141 -2.733427 5 C dxy 124 -2.165176 5 C py
302 -1.857930 11 C py 358 -1.775607 13 O s
288 -1.676851 10 C dyy 128 -1.636475 5 C py
127 1.559280 5 C px 301 -1.531050 11 C px
Vector 401 Occ=0.000000D+00 E= 5.642117D+00
MO Center= -1.3D+00, 5.3D-01, 1.6D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
273 3.334848 10 C py 271 2.862809 10 C s
217 2.522212 8 C s 140 -2.506005 5 C dxx
170 -2.323045 6 C dxy 127 -2.303450 5 C px
300 2.303393 11 C s 39 2.248321 2 C s
128 2.174505 5 C py 43 -1.970149 2 C s
Vector 402 Occ=0.000000D+00 E= 5.772109D+00
MO Center= -6.4D-01, -2.0D+00, 1.4D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 3.527188 10 C s 126 -2.943969 5 C s
272 -2.327982 10 C px 285 -2.267005 10 C dxx
300 -1.857682 11 C s 362 1.804011 13 O s
128 1.737590 5 C py 329 -1.730176 12 O s
356 -1.644410 13 O py 143 1.631986 5 C dyy
Vector 403 Occ=0.000000D+00 E= 5.953258D+00
MO Center= -9.8D-01, 3.8D-01, 2.8D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.670956 6 C s 271 4.515949 10 C s
127 -4.213361 5 C px 242 -3.796139 9 C s
184 -3.070024 7 C s 126 -2.955971 5 C s
272 2.873288 10 C px 273 2.433293 10 C py
170 -2.239975 6 C dxy 213 2.075108 8 C s
Vector 404 Occ=0.000000D+00 E= 6.131925D+00
MO Center= -2.9D-01, -2.1D+00, 1.6D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 3.451040 10 C dxy 155 2.635280 6 C s
242 -2.031147 9 C s 257 1.930057 9 C dxy
143 1.870734 5 C dyy 298 -1.742739 11 C py
126 -1.652021 5 C s 128 -1.598790 5 C py
184 -1.567349 7 C s 271 1.482165 10 C s
Vector 405 Occ=0.000000D+00 E= 6.328258D+00
MO Center= -1.6D+00, 1.5D+00, -8.8D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 2.328108 2 C s 155 -2.297571 6 C s
38 -2.001402 2 C pz 39 -1.979495 2 C s
37 1.837663 2 C py 67 -1.599118 3 O pz
66 1.506681 3 O py 126 1.481560 5 C s
184 1.407180 7 C s 57 -1.375362 2 C dyz
Vector 406 Occ=0.000000D+00 E= 6.469034D+00
MO Center= 4.7D-01, -2.6D+00, -2.6D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 2.706758 9 C s 315 2.486489 11 C dxy
297 -2.196286 11 C px 285 1.901005 10 C dxx
298 1.810048 11 C py 317 -1.800229 11 C dyy
238 -1.597468 9 C s 296 -1.604040 11 C s
327 1.551645 12 O py 329 1.498879 12 O s
Vector 407 Occ=0.000000D+00 E= 6.824506D+00
MO Center= 6.1D-01, -2.7D+00, -3.8D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.386801 5 C s 339 -1.264648 12 O dxz
341 -1.007814 12 O dyz 273 -0.792255 10 C py
272 0.780134 10 C px 368 -0.763353 13 O dxz
345 0.632385 12 O dxz 155 -0.626251 6 C s
347 0.513970 12 O dyz 301 -0.463408 11 C px
Vector 408 Occ=0.000000D+00 E= 6.836212D+00
MO Center= -1.5D+00, 1.5D+00, -1.0D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 1.308235 3 O dxy 156 -1.260007 6 C px
78 1.109819 3 O dxz 97 0.981192 4 O s
128 -0.876627 5 C py 126 -0.789354 5 C s
83 -0.693392 3 O dxy 143 -0.612161 5 C dyy
185 -0.603012 7 C px 84 -0.595038 3 O dxz
Vector 409 Occ=0.000000D+00 E= 6.902376D+00
MO Center= -1.5D+00, 1.6D+00, -1.1D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 1.453059 5 C px 101 1.300812 4 O s
97 1.259166 4 O s 155 -1.098074 6 C s
273 -1.018982 10 C py 184 1.008681 7 C s
39 -0.988517 2 C s 80 0.914471 3 O dyz
271 -0.854801 10 C s 76 -0.833192 3 O dxx
Vector 410 Occ=0.000000D+00 E= 6.914948D+00
MO Center= -5.4D-01, -2.3D+00, 1.4D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
370 1.533363 13 O dyz 217 1.348236 8 C s
272 -1.290441 10 C px 128 1.170912 5 C py
97 1.149887 4 O s 155 -1.124227 6 C s
242 1.013567 9 C s 376 -0.938375 13 O dyz
160 -0.821997 6 C px 159 -0.727026 6 C s
Vector 411 Occ=0.000000D+00 E= 6.947698D+00
MO Center= 8.8D-01, -2.7D+00, -4.8D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.492974 5 C s 301 -1.280912 11 C px
273 -1.220632 10 C py 358 -1.201071 13 O s
338 1.114092 12 O dxy 315 1.065325 11 C dxy
127 1.003174 5 C px 329 0.992331 12 O s
362 -0.959530 13 O s 344 -0.839151 12 O dxy
Vector 412 Occ=0.000000D+00 E= 7.019631D+00
MO Center= -1.2D+00, 2.6D-01, -4.2D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 1.734865 5 C py 272 -1.371658 10 C px
155 -1.356335 6 C s 271 1.285760 10 C s
141 -0.968100 5 C dxy 242 0.943762 9 C s
273 0.857624 10 C py 107 0.748027 4 O dxz
368 0.749760 13 O dxz 170 -0.740827 6 C dxy
Vector 413 Occ=0.000000D+00 E= 7.028004D+00
MO Center= -7.3D-01, -1.4D+00, -1.7D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 1.242545 13 O dxz 155 1.225701 6 C s
271 -1.009323 10 C s 128 -0.915631 5 C py
170 0.916742 6 C dxy 374 -0.887230 13 O dxz
43 0.743451 2 C s 141 0.665695 5 C dxy
286 -0.656782 10 C dxy 199 0.574310 7 C dxy
Vector 414 Occ=0.000000D+00 E= 7.067859D+00
MO Center= -1.2D+00, 5.1D-01, 7.0D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.716754 4 O s 217 1.491759 8 C s
155 -1.429374 6 C s 109 1.306078 4 O dyz
122 -1.133236 5 C s 126 1.114637 5 C s
115 -0.984683 4 O dyz 140 -0.963806 5 C dxx
128 0.892016 5 C py 160 -0.855207 6 C px
Vector 415 Occ=0.000000D+00 E= 7.120330D+00
MO Center= -3.2D-01, -1.1D+00, -2.0D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 1.071346 11 C dxy 126 0.901259 5 C s
286 0.895881 10 C dxy 170 -0.813055 6 C dxy
341 -0.715572 12 O dyz 140 -0.635082 5 C dxx
409 -0.592131 17 H s 257 0.584995 9 C dxy
339 0.581405 12 O dxz 347 0.582021 12 O dyz
Vector 416 Occ=0.000000D+00 E= 7.130907D+00
MO Center= -2.9D-01, -1.1D+00, -3.0D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 1.075049 10 C dxy 170 -0.972815 6 C dxy
341 0.928315 12 O dyz 257 0.775234 9 C dxy
347 -0.705440 12 O dyz 143 0.673405 5 C dyy
199 -0.633056 7 C dxy 107 0.618878 4 O dxz
370 -0.612063 13 O dyz 409 -0.583465 17 H s
Vector 417 Occ=0.000000D+00 E= 7.199681D+00
MO Center= -1.1D+00, 3.1D-02, 1.5D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 1.273953 5 C dxy 286 1.251464 10 C dxy
107 -1.130527 4 O dxz 106 -1.027784 4 O dxy
113 0.976415 4 O dxz 257 0.959364 9 C dxy
97 0.944312 4 O s 112 0.911160 4 O dxy
128 -0.843202 5 C py 155 0.841004 6 C s
Vector 418 Occ=0.000000D+00 E= 7.280301D+00
MO Center= -4.3D-01, -1.9D+00, -1.1D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 4.612080 13 O s 301 2.950974 11 C px
329 -2.946248 12 O s 272 -2.104607 10 C px
126 -2.027716 5 C s 68 1.602599 3 O s
333 -1.539551 12 O s 302 -1.425696 11 C py
242 1.408743 9 C s 362 1.391718 13 O s
Vector 419 Occ=0.000000D+00 E= 7.294642D+00
MO Center= -1.3D+00, 9.9D-01, -7.8D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.375366 3 O s 39 2.020734 2 C s
42 1.988209 2 C pz 101 -1.923422 4 O s
41 -1.816233 2 C py 56 -1.415266 2 C dyy
58 -1.352497 2 C dzz 300 1.329617 11 C s
242 -1.248633 9 C s 69 -1.239366 3 O px
Vector 420 Occ=0.000000D+00 E= 7.328557D+00
MO Center= 1.6D-01, -1.7D+00, -4.9D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.588171 3 O s 329 2.472685 12 O s
317 -2.165825 11 C dyy 286 1.955793 10 C dxy
97 1.629976 4 O s 242 1.598251 9 C s
271 -1.368947 10 C s 330 -1.288521 12 O px
155 -1.222190 6 C s 257 1.226048 9 C dxy
Vector 421 Occ=0.000000D+00 E= 7.369344D+00
MO Center= -7.3D-01, -1.1D-01, -5.8D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.073786 3 O s 97 2.803756 4 O s
53 -1.942653 2 C dxx 10 -1.689994 1 C s
358 1.649781 13 O s 39 1.337418 2 C s
35 -1.319698 2 C s 71 1.168290 3 O pz
86 -1.152986 3 O dyz 70 -1.091148 3 O py
Vector 422 Occ=0.000000D+00 E= 7.388093D+00
MO Center= -1.3D-01, -1.9D+00, -2.3D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 4.303909 13 O s 329 3.747158 12 O s
314 -2.472255 11 C dxx 126 2.367622 5 C s
68 -2.101761 3 O s 242 1.922538 9 C s
296 -1.835023 11 C s 317 -1.674965 11 C dyy
331 1.676595 12 O py 273 -1.659933 10 C py
Vector 423 Occ=0.000000D+00 E= 7.466176D+00
MO Center= -9.8D-01, -7.1D-01, 1.4D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.267813 5 C s 97 1.986138 4 O s
271 -1.976003 10 C s 329 1.931114 12 O s
155 -1.850823 6 C s 14 -1.840196 1 C s
304 1.653959 11 C s 213 -1.620373 8 C s
314 -1.504761 11 C dxx 43 1.482489 2 C s
Vector 424 Occ=0.000000D+00 E= 7.489881D+00
MO Center= -9.5D-01, -8.1D-01, 1.2D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 2.089022 12 O s 217 2.017121 8 C s
43 -1.896797 2 C s 14 1.789776 1 C s
159 -1.781055 6 C s 141 1.771294 5 C dxy
300 1.735063 11 C s 112 1.427795 4 O dxy
314 -1.410009 11 C dxx 304 1.396391 11 C s
Vector 425 Occ=0.000000D+00 E= 7.582760D+00
MO Center= -1.0D+00, -6.5D-01, 2.6D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.831279 4 O s 155 -2.478618 6 C s
127 2.403070 5 C px 98 2.279545 4 O px
122 -1.930861 5 C s 242 1.587184 9 C s
271 -1.534779 10 C s 272 -1.439681 10 C px
143 -1.289044 5 C dyy 373 1.215728 13 O dxy
Vector 426 Occ=0.000000D+00 E= 7.647434D+00
MO Center= -9.1D-01, -1.2D+00, 2.2D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.373904 4 O s 273 -2.340841 10 C py
127 2.129489 5 C px 358 2.019853 13 O s
98 1.946187 4 O px 449 -1.866482 21 H s
140 -1.734930 5 C dxx 122 -1.643366 5 C s
126 1.647884 5 C s 302 -1.409000 11 C py
Vector 427 Occ=0.000000D+00 E= 8.613059D+00
MO Center= 1.8D+00, 7.1D-01, 3.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 3.548791 8 C s 126 3.431956 5 C s
180 3.320710 7 C s 238 3.062347 9 C s
151 3.037728 6 C s 14 2.755823 1 C s
184 2.583893 7 C s 267 2.483156 10 C s
43 -2.424670 2 C s 242 2.099745 9 C s
Vector 428 Occ=0.000000D+00 E= 8.742604D+00
MO Center= 1.5D+00, 4.5D-01, 2.9D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 -3.730678 9 C s 151 3.650112 6 C s
267 -3.629673 10 C s 180 3.075801 7 C s
271 -2.720169 10 C s 184 2.630864 7 C s
155 2.459513 6 C s 242 -2.271469 9 C s
284 1.701590 10 C dzz 282 1.676126 10 C dyy
Vector 429 Occ=0.000000D+00 E= 8.752193D+00
MO Center= 1.2D+00, 5.2D-01, 3.2D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.107205 5 C s 122 3.647168 5 C s
209 -3.534094 8 C s 213 -3.097604 8 C s
267 2.928024 10 C s 151 2.513585 6 C s
140 -2.433504 5 C dxx 134 -2.037829 5 C dxx
139 -2.044871 5 C dzz 137 -2.008268 5 C dyy
Vector 430 Occ=0.000000D+00 E= 8.823723D+00
MO Center= -3.1D+00, 8.5D-01, -2.1D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.127778 1 C s 6 5.990858 1 C s
39 4.069091 2 C s 14 3.488785 1 C s
43 -3.306006 2 C s 18 -2.832471 1 C dxx
21 -2.831020 1 C dyy 23 -2.829559 1 C dzz
35 2.686806 2 C s 27 -2.188738 1 C dyy
Vector 431 Occ=0.000000D+00 E= 8.898639D+00
MO Center= -1.2D+00, -9.3D-02, -2.8D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.670944 2 C s 10 -4.561101 1 C s
300 -4.485324 11 C s 35 3.805330 2 C s
296 -3.485863 11 C s 50 -2.182446 2 C dyy
52 -2.187161 2 C dzz 56 -2.170314 2 C dyy
58 -2.176944 2 C dzz 47 -2.130720 2 C dxx
Vector 432 Occ=0.000000D+00 E= 8.906280D+00
MO Center= -5.9D-01, -7.7D-01, -2.0D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 6.492683 11 C s 39 6.148006 2 C s
296 4.317008 11 C s 10 -3.674700 1 C s
35 2.826181 2 C s 304 2.583360 11 C s
308 -2.344166 11 C dxx 311 -2.346338 11 C dyy
313 -2.336763 11 C dzz 314 -2.328528 11 C dxx
Vector 433 Occ=0.000000D+00 E= 8.977683D+00
MO Center= 1.5D+00, 6.9D-01, 3.4D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.811170 7 C s 271 5.339807 10 C s
155 -4.621428 6 C s 242 -4.216943 9 C s
188 -3.514761 7 C s 304 3.472153 11 C s
180 3.329434 7 C s 151 -2.732956 6 C s
267 2.676260 10 C s 300 -2.542673 11 C s
Vector 434 Occ=0.000000D+00 E= 8.995326D+00
MO Center= 1.6D+00, 4.9D-01, 2.9D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.158186 5 C s 213 5.641460 8 C s
155 -4.367210 6 C s 217 -4.327343 8 C s
159 3.686158 6 C s 242 -3.327955 9 C s
209 3.278176 8 C s 271 -2.749041 10 C s
122 2.534759 5 C s 140 -2.365408 5 C dxx
Vector 435 Occ=0.000000D+00 E= 9.105755D+00
MO Center= 1.5D+00, 3.7D-01, 2.8D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.156604 5 C s 271 -8.167535 10 C s
242 7.032026 9 C s 155 -6.610127 6 C s
213 -6.282481 8 C s 184 6.029037 7 C s
300 2.903488 11 C s 238 2.342835 9 C s
209 -2.149958 8 C s 217 2.070621 8 C s
Vector 436 Occ=0.000000D+00 E= 1.773154D+01
MO Center= -1.2D-01, -2.5D+00, -1.5D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
354 5.886555 13 O s 325 4.954329 12 O s
358 4.367964 13 O s 329 3.883764 12 O s
217 2.825499 8 C s 366 -2.498820 13 O dxx
369 -2.501278 13 O dyy 371 -2.510073 13 O dzz
337 -2.095696 12 O dxx 340 -2.100455 12 O dyy
Vector 437 Occ=0.000000D+00 E= 1.786003D+01
MO Center= -1.5D+00, 1.6D+00, -1.1D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 7.230002 3 O s 68 6.866908 3 O s
76 -3.165461 3 O dxx 79 -3.170310 3 O dyy
81 -3.170906 3 O dzz 82 -2.716832 3 O dxx
217 -2.700309 8 C s 85 -2.672655 3 O dyy
87 -2.665011 3 O dzz 72 -2.460448 3 O s
Vector 438 Occ=0.000000D+00 E= 1.798213D+01
MO Center= 1.7D-01, -2.4D+00, -2.3D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 6.198246 12 O s 325 5.539485 12 O s
358 -4.950300 13 O s 354 -4.440404 13 O s
126 2.732817 5 C s 337 -2.474381 12 O dxx
340 -2.482531 12 O dyy 342 -2.479361 12 O dzz
348 -2.175814 12 O dzz 343 -2.148084 12 O dxx
Vector 439 Occ=0.000000D+00 E= 1.801725D+01
MO Center= -1.1D+00, 1.7D-01, 3.5D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.716454 4 O s 93 6.886781 4 O s
108 -3.146382 4 O dyy 105 -3.124042 4 O dxx
110 -3.137888 4 O dzz 111 -2.945593 4 O dxx
114 -2.841813 4 O dyy 116 -2.855228 4 O dzz
127 2.459728 5 C px 68 -2.363439 3 O s
Vector 440 Occ=0.000000D+00 E= 3.482843D+01
MO Center= 1.8D+00, 6.3D-01, 3.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.064385 5 C s 242 3.287087 9 C s
209 3.233513 8 C s 14 3.188936 1 C s
184 3.155279 7 C s 151 2.859413 6 C s
238 2.705203 9 C s 180 2.681998 7 C s
43 -2.473459 2 C s 267 2.173502 10 C s
Vector 441 Occ=0.000000D+00 E= 3.534875D+01
MO Center= -3.1D+00, 8.1D-01, -1.6D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.611823 1 C s 6 5.640628 1 C s
14 4.389290 1 C s 43 -4.174934 2 C s
2 -4.152051 1 C s 39 3.976415 2 C s
18 -2.541447 1 C dxx 21 -2.530454 1 C dyy
23 -2.528394 1 C dzz 24 -2.478822 1 C dxx
Vector 442 Occ=0.000000D+00 E= 3.582724D+01
MO Center= 1.5D+00, 8.0D-02, 2.2D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 7.042480 11 C s 184 -5.754312 7 C s
242 4.298655 9 C s 271 -4.247398 10 C s
180 -3.989800 7 C s 176 3.108618 7 C s
296 2.845286 11 C s 292 -2.725891 11 C s
43 2.689569 2 C s 14 -2.530763 1 C s
Vector 443 Occ=0.000000D+00 E= 3.588913D+01
MO Center= -2.0D+00, 1.0D+00, -3.2D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.592340 2 C s 10 -5.974438 1 C s
35 4.231262 2 C s 31 -4.164931 2 C s
53 -3.358982 2 C dxx 56 -3.300161 2 C dyy
58 -3.229830 2 C dzz 50 -2.563430 2 C dyy
52 -2.560380 2 C dzz 47 -2.525428 2 C dxx
Vector 444 Occ=0.000000D+00 E= 3.596720D+01
MO Center= 1.7D+00, 9.7D-01, 3.9D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.187947 6 C s 213 -5.317641 8 C s
217 4.816063 8 C s 242 4.552855 9 C s
151 3.613216 6 C s 209 -3.221316 8 C s
147 -3.141161 6 C s 160 -2.834554 6 C px
172 -2.731041 6 C dyy 205 2.658446 8 C s
Vector 445 Occ=0.000000D+00 E= 3.615307D+01
MO Center= 1.3D+00, -4.6D-01, 1.1D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.781334 8 C s 304 -5.382528 11 C s
188 4.800421 7 C s 184 -4.139640 7 C s
267 -3.946501 10 C s 271 -3.867101 10 C s
300 -3.726883 11 C s 296 -3.543792 11 C s
209 3.179030 8 C s 159 3.071711 6 C s
Vector 446 Occ=0.000000D+00 E= 3.630535D+01
MO Center= 1.2D+00, -4.6D-01, 1.2D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 4.984621 10 C s 300 -4.590356 11 C s
238 4.552837 9 C s 126 -4.292579 5 C s
151 -3.471295 6 C s 234 -2.829800 9 C s
127 -2.343337 5 C px 217 2.350144 8 C s
285 -2.347358 10 C dxx 292 2.259042 11 C s
Vector 447 Occ=0.000000D+00 E= 3.639546D+01
MO Center= 7.1D-01, 2.5D-01, 2.6D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.823269 5 C s 122 3.680747 5 C s
242 -3.252041 9 C s 267 3.249383 10 C s
180 -3.124679 7 C s 118 -3.058733 5 C s
140 -2.976248 5 C dxx 217 -2.670621 8 C s
300 -2.658047 11 C s 184 -2.643135 7 C s
Vector 448 Occ=0.000000D+00 E= 3.686979D+01
MO Center= 9.4D-01, 3.9D-01, 3.0D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.065703 5 C s 271 -5.819377 10 C s
155 -4.464918 6 C s 122 4.092722 5 C s
242 3.961774 9 C s 300 3.622202 11 C s
118 -3.072148 5 C s 209 -2.969506 8 C s
151 -2.946062 6 C s 238 2.929164 9 C s
Vector 449 Occ=0.000000D+00 E= 6.722637D+01
MO Center= 1.3D-01, -2.4D+00, -2.8D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 4.660451 12 O s 325 3.905527 12 O s
354 3.448626 13 O s 358 3.356332 13 O s
321 -3.179928 12 O s 217 2.817162 8 C s
350 -2.754990 13 O s 159 -2.091306 6 C s
320 1.990451 12 O s 343 -1.820539 12 O dxx
Vector 450 Occ=0.000000D+00 E= 6.769388D+01
MO Center= -1.5D+00, 1.6D+00, -1.1D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.311158 3 O s 64 5.010825 3 O s
60 -4.228907 3 O s 59 2.629995 3 O s
217 -2.617828 8 C s 82 -2.538741 3 O dxx
85 -2.504565 3 O dyy 72 -2.487837 3 O s
87 -2.500078 3 O dzz 76 -2.303230 3 O dxx
Vector 451 Occ=0.000000D+00 E= 6.810131D+01
MO Center= -1.8D-02, -2.6D+00, -1.6D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 -5.990976 13 O s 329 5.948416 12 O s
354 -3.775687 13 O s 325 3.376910 12 O s
350 3.251772 13 O s 321 -2.948134 12 O s
126 2.631005 5 C s 272 2.248617 10 C px
377 2.041385 13 O dzz 349 -2.011853 13 O s
Vector 452 Occ=0.000000D+00 E= 6.898643D+01
MO Center= -1.2D+00, 3.4D-01, 4.7D-01, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.815715 4 O s 93 5.082366 4 O s
89 -4.476581 4 O s 217 -3.234776 8 C s
127 3.185454 5 C px 111 -3.050996 4 O dxx
116 -2.952431 4 O dzz 114 -2.924645 4 O dyy
88 2.742532 4 O s 108 -2.495981 4 O dyy
center of mass
--------------
x = 0.03399763 y = -0.05417419 z = -0.01301587
moments of inertia (a.u.)
------------------
1825.270775857369 271.197517926039 -217.329173009355
271.197517926039 2323.945185805285 -38.771018217120
-217.329173009355 -38.771018217120 3819.425479448314
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -47.000000 -47.000000 94.000000
1 1 0 0 -0.667131 -0.364428 -0.364428 0.061724
1 0 1 0 1.574374 0.775167 0.775167 0.024041
1 0 0 1 0.873943 0.215871 0.215871 0.442202
2 2 0 0 -42.617497 -628.832451 -628.832451 1215.047404
2 1 1 0 3.101015 69.259894 69.259894 -135.418772
2 1 0 1 -0.344631 -57.231116 -57.231116 114.117601
2 0 2 0 -65.289919 -467.360220 -467.360220 869.430522
2 0 1 1 1.728879 -11.900769 -11.900769 25.530416
2 0 0 2 -58.197920 -72.893003 -72.893003 87.588086
Line search:
step= 1.00 grad=-1.2D-04 hess= 9.9D-05 energy= -648.178779 mode=downhill
new step= 0.62 predicted energy= -648.178793
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
Step 2
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -3.46415480 0.76888033 -0.14908783
2 C 6.0000 -2.02505183 1.08174650 -0.40170949
3 O 8.0000 -1.58424438 1.83547797 -1.20885921
4 O 8.0000 -1.22987560 0.34430527 0.45687159
5 C 6.0000 0.15602875 0.46342163 0.35605606
6 C 6.0000 0.74783317 1.69495770 0.57041633
7 C 6.0000 2.12703267 1.80356762 0.52676486
8 C 6.0000 2.90734508 0.68372931 0.27069318
9 C 6.0000 2.30191130 -0.54053869 0.06367589
10 C 6.0000 0.91498586 -0.67940154 0.10582686
11 C 6.0000 0.38276716 -2.06596475 -0.11791071
12 O 8.0000 1.08484361 -2.95714101 -0.50385212
13 O 8.0000 -0.91078658 -2.28703502 0.15151712
14 H 1.0000 -3.69516969 0.87443449 0.91067921
15 H 1.0000 -3.66831230 -0.26545840 -0.43232388
16 H 1.0000 -4.08286071 1.43543493 -0.74201668
17 H 1.0000 0.12771199 2.55939768 0.76010826
18 H 1.0000 2.59077828 2.76752459 0.69275863
19 H 1.0000 3.98567639 0.76655126 0.23578886
20 H 1.0000 2.88290803 -1.43064924 -0.13745306
21 H 1.0000 -1.32174066 -1.46009196 0.43922761
Atomic Mass
-----------
C 12.000000
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 779.9452216380
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0176277840 -0.0106018039 0.4545525394
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C9H8O4 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 : 21
No. of electrons : 94
Alpha electrons : 47
Beta electrons : 47
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: 457
number of shells: 191
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-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.
--- ---------- --------- --------- ---------
C 0.70 49 20.0 434
O 0.60 49 18.0 434
H 0.35 45 21.0 434
Grid pruning is: on
Number of quadrature shells: 997
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 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.65550E-07
Largest S eigenvalue : 7.88373E-06
!! The overlap matrix has 5 vectors deemed linearly dependent with
eigenvalues:
4.66D-07 1.34D-06 3.48D-06 5.70D-06 7.88D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe0 formula=C9H8O4 charge=0 mult=1
Time after variat. SCF: 2940.8
Time prior to 1st pass: 2940.9
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.08 62083302
Stack Space remaining (MW): 62.26 62256188
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -648.1787489960 -1.43D+03 6.61D-05 3.03D-04 2999.5
d= 0,ls=0.0,diis 2 -648.1787925571 -4.36D-05 8.66D-06 7.33D-06 3057.8
d= 0,ls=0.0,diis 3 -648.1787919762 5.81D-07 4.87D-06 1.51D-05 3115.8
Total DFT energy = -648.178791976217
One electron energy = -2430.766805747172
Coulomb energy = 1088.181659753164
Exchange-Corr. energy = -85.538867620233
Nuclear repulsion energy = 779.945221638024
Numeric. integr. density = 93.999994184765
Total iterative time = 175.0s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.930115D+01
MO Center= -1.2D+00, 3.4D-01, 4.6D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.552835 4 O s 89 0.464189 4 O s
97 0.040657 4 O s
Vector 2 Occ=2.000000D+00 E=-1.925385D+01
MO Center= -9.1D-01, -2.3D+00, 1.5D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
349 0.552775 13 O s 350 0.464455 13 O s
358 0.031642 13 O s
Vector 3 Occ=2.000000D+00 E=-1.923256D+01
MO Center= -1.6D+00, 1.8D+00, -1.2D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.552749 3 O s 60 0.464514 3 O s
68 0.034526 3 O s
Vector 4 Occ=2.000000D+00 E=-1.919364D+01
MO Center= 1.1D+00, -3.0D+00, -5.0D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
320 0.552751 12 O s 321 0.464529 12 O s
329 0.034641 12 O s
Vector 5 Occ=2.000000D+00 E=-1.039201D+01
MO Center= -2.0D+00, 1.1D+00, -4.0D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565174 2 C s 31 0.455138 2 C s
39 0.078385 2 C s
Vector 6 Occ=2.000000D+00 E=-1.036345D+01
MO Center= 3.8D-01, -2.1D+00, -1.2D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
291 0.565208 11 C s 292 0.455025 11 C s
300 0.054838 11 C s 296 0.026065 11 C s
Vector 7 Occ=2.000000D+00 E=-1.032475D+01
MO Center= 1.6D-01, 4.6D-01, 3.6D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.565220 5 C s 118 0.454649 5 C s
126 0.047538 5 C s 122 0.029940 5 C s
Vector 8 Occ=2.000000D+00 E=-1.026775D+01
MO Center= 9.2D-01, -6.8D-01, 1.1D-01, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 0.565025 10 C s 263 0.454572 10 C s
271 0.036965 10 C s 267 0.032238 10 C s
Vector 9 Occ=2.000000D+00 E=-1.025989D+01
MO Center= -3.5D+00, 7.7D-01, -1.5D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565091 1 C s 2 0.455010 1 C s
10 0.055452 1 C s 14 0.031343 1 C s
6 0.027924 1 C s 43 -0.027200 2 C s
Vector 10 Occ=2.000000D+00 E=-1.025744D+01
MO Center= 2.1D+00, 1.8D+00, 5.3D-01, r^2= 8.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.556723 7 C s 176 0.448143 7 C s
146 0.094380 6 C s 147 0.076005 6 C s
184 0.041149 7 C s 180 0.031096 7 C s
Vector 11 Occ=2.000000D+00 E=-1.025544D+01
MO Center= 7.9D-01, 1.7D+00, 5.7D-01, r^2= 8.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.557141 6 C s 147 0.448351 6 C s
175 -0.094360 7 C s 176 -0.075910 7 C s
151 0.033962 6 C s 155 0.033699 6 C s
Vector 12 Occ=2.000000D+00 E=-1.025220D+01
MO Center= 2.3D+00, -5.3D-01, 6.6D-02, r^2= 5.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 0.561566 9 C s 234 0.451939 9 C s
204 0.061888 8 C s 205 0.049880 8 C s
238 0.033178 9 C s 242 0.031644 9 C s
Vector 13 Occ=2.000000D+00 E=-1.024912D+01
MO Center= 2.9D+00, 6.7D-01, 2.7D-01, r^2= 5.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 0.561262 8 C s 205 0.451754 8 C s
233 -0.062106 9 C s 234 -0.049913 9 C s
213 0.039555 8 C s 209 0.032656 8 C s
Vector 14 Occ=2.000000D+00 E=-1.182264D+00
MO Center= -1.3D+00, 7.2D-01, -4.8D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.415628 4 O s 97 0.253490 4 O s
64 0.233983 3 O s 35 0.198001 2 C s
68 0.149810 3 O s 89 -0.139130 4 O s
122 0.092985 5 C s 88 -0.090104 4 O s
31 -0.086604 2 C s 39 0.085403 2 C s
Vector 15 Occ=2.000000D+00 E=-1.141463D+00
MO Center= -2.6D-01, -2.2D+00, -5.2D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
354 0.406204 13 O s 325 0.244229 12 O s
358 0.240897 13 O s 296 0.222224 11 C s
350 -0.136229 13 O s 329 0.129559 12 O s
292 -0.095768 11 C s 349 -0.088329 13 O s
321 -0.082991 12 O s 64 -0.080797 3 O s
Vector 16 Occ=2.000000D+00 E=-1.097904D+00
MO Center= -1.5D+00, 1.2D+00, -5.6D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.414229 3 O s 93 -0.301398 4 O s
68 0.246843 3 O s 97 -0.200133 4 O s
60 -0.141424 3 O s 35 0.124472 2 C s
89 0.100615 4 O s 38 -0.094465 2 C pz
59 -0.091844 3 O s 37 0.086348 2 C py
Vector 17 Occ=2.000000D+00 E=-1.056280D+00
MO Center= 3.2D-01, -2.5D+00, -2.0D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 0.407801 12 O s 354 -0.317275 13 O s
329 0.280888 12 O s 358 -0.194769 13 O s
321 -0.140025 12 O s 297 0.112111 11 C px
350 0.106163 13 O s 296 0.097507 11 C s
320 -0.090847 12 O s 293 0.089461 11 C px
Vector 18 Occ=2.000000D+00 E=-9.174827D-01
MO Center= 1.3D+00, 4.9D-01, 2.9D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.214986 10 C s 122 0.212916 5 C s
238 0.200678 9 C s 151 0.196807 6 C s
180 0.197655 7 C s 209 0.183273 8 C s
93 -0.080811 4 O s 263 -0.080431 10 C s
271 0.078614 10 C s 118 -0.077267 5 C s
Vector 19 Occ=2.000000D+00 E=-8.314854D-01
MO Center= -9.6D-01, 7.0D-01, 7.7D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.271532 1 C s 35 0.201496 2 C s
209 0.181259 8 C s 122 -0.167847 5 C s
180 0.149354 7 C s 94 -0.125305 4 O px
68 -0.106766 3 O s 64 -0.103627 3 O s
238 0.103817 9 C s 2 -0.098701 1 C s
Vector 20 Occ=2.000000D+00 E=-8.127731D-01
MO Center= 1.1D+00, 3.5D-01, 2.6D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.278191 10 C s 151 -0.246644 6 C s
180 -0.223264 7 C s 238 0.201183 9 C s
263 -0.102018 10 C s 124 -0.088922 5 C py
147 0.088991 6 C s 6 0.086467 1 C s
296 0.085604 11 C s 176 0.084591 7 C s
Vector 21 Occ=2.000000D+00 E=-7.854906D-01
MO Center= -2.8D-01, 6.7D-01, 1.1D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.268112 1 C s 209 -0.233631 8 C s
122 0.190774 5 C s 151 0.172872 6 C s
238 -0.156627 9 C s 93 -0.111864 4 O s
2 -0.099355 1 C s 36 -0.090697 2 C px
205 0.085673 8 C s 10 0.080366 1 C s
Vector 22 Occ=2.000000D+00 E=-6.967205D-01
MO Center= -3.5D-01, 3.5D-01, 1.7D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.186666 4 O px 209 0.183255 8 C s
6 0.156901 1 C s 98 0.145212 4 O px
35 -0.143401 2 C s 296 -0.129194 11 C s
90 0.124471 4 O px 122 0.119336 5 C s
151 -0.119570 6 C s 267 -0.119913 10 C s
Vector 23 Occ=2.000000D+00 E=-6.805652D-01
MO Center= 1.2D+00, 2.6D-01, 2.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.238883 7 C s 238 -0.219550 9 C s
296 0.182563 11 C s 151 -0.155718 6 C s
124 -0.118913 5 C py 211 0.112980 8 C py
267 0.107422 10 C s 354 -0.104076 13 O s
268 -0.098238 10 C px 419 0.088281 18 H s
Vector 24 Occ=2.000000D+00 E=-6.445408D-01
MO Center= -3.3D-01, -1.6D+00, 1.6D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
355 0.246506 13 O px 296 0.208418 11 C s
351 0.165076 13 O px 359 0.158506 13 O px
449 -0.155572 21 H s 297 -0.130628 11 C px
325 -0.131100 12 O s 448 -0.126969 21 H s
356 -0.113874 13 O py 329 -0.109855 12 O s
Vector 25 Occ=2.000000D+00 E=-6.245764D-01
MO Center= 5.8D-01, 2.6D-01, 2.0D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.174986 5 C s 238 -0.149191 9 C s
269 0.146637 10 C py 35 0.143716 2 C s
123 0.127740 5 C px 151 -0.121434 6 C s
439 -0.103119 20 H s 265 0.099960 10 C py
242 -0.098323 9 C s 409 -0.097060 17 H s
Vector 26 Occ=2.000000D+00 E=-5.734834D-01
MO Center= 9.2D-01, -6.6D-02, 1.6D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.150906 8 C s 429 0.124051 19 H s
298 0.122555 11 C py 238 -0.121029 9 C s
93 -0.115895 4 O s 152 -0.115468 6 C px
356 0.107884 13 O py 296 0.106436 11 C s
180 -0.105578 7 C s 269 -0.105783 10 C py
Vector 27 Occ=2.000000D+00 E=-5.449173D-01
MO Center= -1.9D+00, 9.8D-01, -3.3D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.226806 2 C s 68 -0.169799 3 O s
65 -0.162903 3 O px 36 -0.161424 2 C px
7 0.150586 1 C px 64 -0.146352 3 O s
14 -0.141000 1 C s 69 -0.123054 3 O px
44 -0.113487 2 C px 61 -0.112177 3 O px
Vector 28 Occ=2.000000D+00 E=-5.425315D-01
MO Center= -3.5D-01, 7.9D-01, -1.1D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.184302 3 O s 68 0.161644 3 O s
94 -0.138863 4 O px 95 -0.128238 4 O py
35 -0.126619 2 C s 67 -0.127219 3 O pz
99 -0.121278 4 O py 98 -0.114348 4 O px
97 0.109572 4 O s 131 -0.106260 5 C px
Vector 29 Occ=2.000000D+00 E=-5.362070D-01
MO Center= -7.4D-01, 6.0D-01, 5.1D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.198068 4 O pz 100 0.181731 4 O pz
92 0.133502 4 O pz 37 0.116471 2 C py
304 0.113727 11 C s 14 -0.112487 1 C s
66 0.102134 3 O py 272 0.092399 10 C px
38 0.091715 2 C pz 131 -0.091212 5 C px
Vector 30 Occ=2.000000D+00 E=-5.116527D-01
MO Center= 9.4D-01, 7.6D-01, 1.5D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.159938 7 C py 210 0.142561 8 C px
419 0.129883 18 H s 296 -0.120596 11 C s
178 0.110137 7 C py 429 0.102786 19 H s
269 0.099706 10 C py 124 -0.098958 5 C py
206 0.099053 8 C px 66 0.097055 3 O py
Vector 31 Occ=2.000000D+00 E=-4.973918D-01
MO Center= -7.1D-01, 6.6D-01, -1.3D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.159925 3 O pz 37 0.131862 2 C py
71 0.117118 3 O pz 181 -0.110080 7 C px
63 0.109202 3 O pz 379 0.105029 14 H s
211 -0.101867 8 C py 240 0.099868 9 C py
9 0.097309 1 C pz 68 -0.097448 3 O s
Vector 32 Occ=2.000000D+00 E=-4.764138D-01
MO Center= 6.2D-02, -1.8D+00, -1.3D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
299 0.223909 11 C pz 357 0.187688 13 O pz
361 0.159598 13 O pz 295 0.144495 11 C pz
353 0.125032 13 O pz 327 -0.120991 12 O py
328 0.119025 12 O pz 303 0.112859 11 C pz
332 0.103076 12 O pz 355 0.099019 13 O px
Vector 33 Occ=2.000000D+00 E=-4.720928D-01
MO Center= 8.9D-01, -1.1D-01, 1.1D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.154707 6 C py 409 0.138844 17 H s
439 -0.138667 20 H s 240 0.120899 9 C py
239 -0.113686 9 C px 408 0.108038 17 H s
149 0.106426 6 C py 267 0.104438 10 C s
438 -0.103974 20 H s 122 -0.101665 5 C s
Vector 34 Occ=2.000000D+00 E=-4.645724D-01
MO Center= 6.4D-01, -1.4D+00, -1.5D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 0.213658 12 O s 325 0.188156 12 O s
327 -0.183004 12 O py 297 -0.135803 11 C px
323 -0.129032 12 O py 331 -0.124878 12 O py
326 0.119816 12 O px 328 -0.120263 12 O pz
298 0.113512 11 C py 239 -0.099277 9 C px
Vector 35 Occ=2.000000D+00 E=-4.570132D-01
MO Center= -2.1D+00, 4.7D-01, -3.0D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.173165 1 C py 399 0.147874 16 H s
96 -0.137622 4 O pz 68 0.135178 3 O s
66 0.126457 3 O py 67 -0.122850 3 O pz
389 -0.122801 15 H s 4 0.119874 1 C py
100 -0.115078 4 O pz 14 0.114190 1 C s
Vector 36 Occ=2.000000D+00 E=-4.478349D-01
MO Center= -1.7D+00, 7.6D-01, -6.3D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
399 0.185460 16 H s 7 -0.164562 1 C px
94 -0.141553 4 O px 9 -0.136468 1 C pz
398 0.128849 16 H s 98 -0.127611 4 O px
210 0.119151 8 C px 123 0.117355 5 C px
3 -0.112369 1 C px 93 0.109063 4 O s
Vector 37 Occ=2.000000D+00 E=-4.338550D-01
MO Center= -1.4D+00, 6.0D-01, 8.0D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.179341 4 O py 99 0.176093 4 O py
379 -0.154410 14 H s 128 -0.153552 5 C py
9 -0.149047 1 C pz 389 0.149572 15 H s
8 -0.126344 1 C py 91 0.121676 4 O py
66 0.109102 3 O py 211 -0.108526 8 C py
Vector 38 Occ=2.000000D+00 E=-4.286337D-01
MO Center= 5.6D-01, -4.5D-01, 2.1D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
356 0.221796 13 O py 358 -0.164770 13 O s
360 0.165003 13 O py 352 0.151451 13 O py
354 -0.138677 13 O s 181 0.131045 7 C px
152 -0.122365 6 C px 419 0.121362 18 H s
449 0.120484 21 H s 329 -0.109334 12 O s
Vector 39 Occ=2.000000D+00 E=-4.081696D-01
MO Center= 1.5D-01, 6.1D-01, -6.6D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.149424 3 O pz 183 -0.124332 7 C pz
125 -0.118156 5 C pz 66 0.116796 3 O py
71 0.116633 3 O pz 154 -0.114938 6 C pz
241 -0.112974 9 C pz 70 0.105664 3 O py
63 0.100747 3 O pz 37 0.099737 2 C py
Vector 40 Occ=2.000000D+00 E=-3.976429D-01
MO Center= 1.3D+00, 5.5D-01, 1.5D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.144054 7 C py 240 0.132601 9 C py
212 -0.117084 8 C pz 439 -0.115606 20 H s
211 -0.103735 8 C py 186 0.098725 7 C py
178 0.097283 7 C py 66 -0.090498 3 O py
124 0.090285 5 C py 236 0.089545 9 C py
Vector 41 Occ=2.000000D+00 E=-3.882739D-01
MO Center= 9.1D-01, -4.5D-02, 1.6D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
356 0.161955 13 O py 268 0.147520 10 C px
210 0.144231 8 C px 239 -0.142995 9 C px
360 0.126883 13 O py 429 0.122749 19 H s
152 0.110072 6 C px 352 0.110068 13 O py
181 -0.109155 7 C px 94 0.107433 4 O px
Vector 42 Occ=2.000000D+00 E=-3.632073D-01
MO Center= -1.3D-01, 2.6D-01, -2.2D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 0.224998 5 C py 95 -0.202767 4 O py
99 -0.202065 4 O py 91 -0.137551 4 O py
100 -0.136376 4 O pz 66 0.135289 3 O py
96 -0.135900 4 O pz 67 0.124549 3 O pz
356 -0.123630 13 O py 70 0.119489 3 O py
Vector 43 Occ=2.000000D+00 E=-3.394879D-01
MO Center= 6.6D-02, -2.2D+00, -9.6D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
357 0.304684 13 O pz 361 0.279381 13 O pz
328 -0.259829 12 O pz 332 -0.219545 12 O pz
353 0.203171 13 O pz 324 -0.172970 12 O pz
355 0.082112 13 O px 299 -0.078415 11 C pz
359 0.076160 13 O px 356 -0.073024 13 O py
Vector 44 Occ=2.000000D+00 E=-3.298214D-01
MO Center= -1.6D+00, 1.4D+00, -7.8D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.358531 3 O px 69 0.321819 3 O px
61 0.242837 3 O px 14 0.215404 1 C s
43 -0.163819 2 C s 44 0.144142 2 C px
95 -0.125172 4 O py 99 -0.115162 4 O py
67 0.114161 3 O pz 71 0.105819 3 O pz
Vector 45 Occ=2.000000D+00 E=-3.008670D-01
MO Center= 8.9D-01, -2.3D+00, -2.9D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
326 0.288671 12 O px 330 0.257032 12 O px
327 0.240489 12 O py 331 0.219578 12 O py
322 0.196434 12 O px 323 0.162802 12 O py
304 -0.124944 11 C s 355 0.124558 13 O px
269 0.122716 10 C py 300 -0.110980 11 C s
Vector 46 Occ=2.000000D+00 E=-2.908165D-01
MO Center= 1.3D+00, -5.7D-02, 1.5D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
270 0.223026 10 C pz 183 -0.198432 7 C pz
274 0.172185 10 C pz 187 -0.161499 7 C pz
241 0.141971 9 C pz 154 -0.141160 6 C pz
266 0.139152 10 C pz 328 -0.128595 12 O pz
179 -0.125083 7 C pz 327 0.122838 12 O py
Vector 47 Occ=2.000000D+00 E=-2.856438D-01
MO Center= 1.3D+00, 5.6D-01, 3.0D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.221084 5 C pz 212 -0.218606 8 C pz
129 0.188513 5 C pz 216 -0.181165 8 C pz
154 0.170847 6 C pz 241 -0.164396 9 C pz
158 0.139554 6 C pz 121 0.138289 5 C pz
208 -0.137807 8 C pz 245 -0.129349 9 C pz
Vector 48 Occ=0.000000D+00 E=-6.071600D-02
MO Center= 1.1D+00, -2.5D-01, 1.4D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 0.449809 10 C pz 133 -0.341649 5 C pz
187 0.270726 7 C pz 191 0.263782 7 C pz
274 0.244402 10 C pz 43 -0.233832 2 C s
131 -0.227459 5 C px 249 -0.226118 9 C pz
303 0.209046 11 C pz 183 0.202060 7 C pz
Vector 49 Occ=0.000000D+00 E=-3.518522D-02
MO Center= 3.3D-01, 8.0D-01, 7.1D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.658181 2 C s 14 -0.579988 1 C s
162 -0.460816 6 C pz 133 0.369640 5 C pz
131 0.361600 5 C px 217 0.321141 8 C s
160 -0.315116 6 C px 188 0.302031 7 C s
41 -0.281316 2 C py 249 -0.281445 9 C pz
Vector 50 Occ=0.000000D+00 E=-1.638295D-02
MO Center= -9.9D-01, 9.4D-01, 1.9D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.992445 1 C s 381 -0.718368 14 H s
411 -0.681051 17 H s 217 0.553618 8 C s
131 0.492915 5 C px 160 -0.416745 6 C px
44 0.389740 2 C px 391 0.342708 15 H s
42 0.319895 2 C pz 220 0.316948 8 C pz
Vector 51 Occ=0.000000D+00 E=-1.086450D-02
MO Center= -2.8D+00, 8.0D-01, 4.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.608243 1 C s 217 1.262996 8 C s
381 -1.214434 14 H s 43 -1.203072 2 C s
411 -1.168291 17 H s 391 -1.035262 15 H s
160 -0.922953 6 C px 401 -0.630466 16 H s
246 0.572040 9 C s 219 0.509935 8 C py
Vector 52 Occ=0.000000D+00 E= 1.358612D-03
MO Center= 2.2D+00, 2.1D+00, 5.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.093653 1 C s 43 -2.468649 2 C s
421 2.447272 18 H s 217 -2.204112 8 C s
190 -1.792182 7 C py 431 1.797526 19 H s
131 -1.464839 5 C px 188 -1.163198 7 C s
160 1.017817 6 C px 411 0.964455 17 H s
Vector 53 Occ=0.000000D+00 E= 1.708895D-02
MO Center= 1.3D+00, 9.6D-01, 5.2D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
411 3.415165 17 H s 217 2.766923 8 C s
431 -2.680531 19 H s 161 -2.211074 6 C py
159 -2.186575 6 C s 218 1.923572 8 C px
441 -1.891882 20 H s 189 -1.806520 7 C px
248 -1.638025 9 C py 421 1.090002 18 H s
Vector 54 Occ=0.000000D+00 E= 2.551954D-02
MO Center= -2.3D+00, 6.9D-01, 3.1D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.273766 1 C s 43 -4.477891 2 C s
401 -2.736251 16 H s 451 1.875420 21 H s
411 1.850819 17 H s 131 -1.736699 5 C px
160 1.563762 6 C px 248 1.344361 9 C py
431 -1.271525 19 H s 161 -1.259868 6 C py
Vector 55 Occ=0.000000D+00 E= 3.275795D-02
MO Center= -1.9D+00, 4.8D-01, 1.6D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.610243 1 C s 43 -4.642643 2 C s
381 -3.167542 14 H s 44 2.329923 2 C px
431 -2.175541 19 H s 15 1.750063 1 C px
218 1.703558 8 C px 411 1.665469 17 H s
391 1.621390 15 H s 160 1.577806 6 C px
Vector 56 Occ=0.000000D+00 E= 3.356546D-02
MO Center= 3.1D-01, 8.8D-01, 2.2D-01, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.562989 1 C s 421 -4.405057 18 H s
43 -3.609477 2 C s 190 3.377367 7 C py
411 2.917975 17 H s 441 2.932328 20 H s
248 2.281533 9 C py 161 -2.240075 6 C py
277 -1.594418 10 C py 401 1.516064 16 H s
Vector 57 Occ=0.000000D+00 E= 4.345876D-02
MO Center= 5.0D-01, -5.6D-01, 9.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 1.585594 15 H s 401 -1.247331 16 H s
14 -1.070545 1 C s 451 -0.900012 21 H s
431 0.858809 19 H s 220 0.784272 8 C pz
191 -0.779092 7 C pz 133 -0.771014 5 C pz
421 -0.692311 18 H s 162 0.672803 6 C pz
Vector 58 Occ=0.000000D+00 E= 4.653824D-02
MO Center= -5.0D-01, 3.3D-01, 2.5D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.500515 1 C s 43 -5.024159 2 C s
391 -2.183442 15 H s 401 2.188035 16 H s
44 2.076237 2 C px 188 -1.965722 7 C s
441 -1.928525 20 H s 421 1.793188 18 H s
411 -1.715947 17 H s 131 -1.574542 5 C px
Vector 59 Occ=0.000000D+00 E= 5.076269D-02
MO Center= 4.3D-01, 8.8D-03, 1.0D-01, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.848321 1 C s 43 -7.849414 2 C s
218 -4.441762 8 C px 431 4.364784 19 H s
441 -4.231942 20 H s 217 4.144357 8 C s
159 -3.908024 6 C s 44 3.839489 2 C px
247 3.197666 9 C px 15 3.011526 1 C px
Vector 60 Occ=0.000000D+00 E= 5.766736D-02
MO Center= 2.2D-01, 7.2D-01, -4.2D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.596128 1 C s 44 4.130267 2 C px
217 -3.365719 8 C s 160 2.758018 6 C px
431 -2.746398 19 H s 421 2.681871 18 H s
441 2.649960 20 H s 159 2.562127 6 C s
190 -2.535335 7 C py 381 2.394326 14 H s
Vector 61 Occ=0.000000D+00 E= 6.265499D-02
MO Center= -5.4D-01, 1.4D-01, 7.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 4.325501 5 C px 391 -2.701694 15 H s
451 2.710431 21 H s 14 2.122582 1 C s
411 -2.091640 17 H s 401 2.042781 16 H s
101 1.812374 4 O s 160 -1.582380 6 C px
161 1.573397 6 C py 304 -1.298164 11 C s
Vector 62 Occ=0.000000D+00 E= 7.116343D-02
MO Center= -2.1D-02, 8.1D-01, -7.0D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
411 3.226775 17 H s 160 2.843267 6 C px
421 -2.691163 18 H s 188 -2.245009 7 C s
431 2.203769 19 H s 304 1.828974 11 C s
381 -1.709187 14 H s 190 1.642664 7 C py
247 1.524347 9 C px 159 -1.501507 6 C s
Vector 63 Occ=0.000000D+00 E= 8.020886D-02
MO Center= -5.7D-01, -7.1D-01, 1.1D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.502712 2 C s 14 -6.832729 1 C s
131 5.008554 5 C px 217 4.603195 8 C s
441 -4.440586 20 H s 160 -3.748655 6 C px
188 3.360881 7 C s 248 -3.170233 9 C py
159 -3.152385 6 C s 15 -3.021458 1 C px
Vector 64 Occ=0.000000D+00 E= 8.419853D-02
MO Center= 3.8D-01, 1.8D-01, -2.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 3.164658 10 C pz 133 -2.533783 5 C pz
14 -2.130001 1 C s 411 1.917228 17 H s
304 -1.819562 11 C s 307 -1.806060 11 C pz
188 1.721302 7 C s 249 -1.672104 9 C pz
131 -1.583729 5 C px 45 -1.532906 2 C py
Vector 65 Occ=0.000000D+00 E= 9.313001D-02
MO Center= -1.9D+00, 4.9D-01, 1.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 6.032193 7 C s 304 -5.066496 11 C s
217 4.904469 8 C s 381 -3.715335 14 H s
17 3.586461 1 C pz 160 -3.271249 6 C px
44 -3.065224 2 C px 130 -2.931685 5 C s
277 -2.816832 10 C py 246 -2.140526 9 C s
Vector 66 Occ=0.000000D+00 E= 9.436427D-02
MO Center= -6.9D-01, 7.7D-01, -4.2D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.557553 1 C s 44 3.725013 2 C px
131 2.880693 5 C px 46 2.491721 2 C pz
421 2.342875 18 H s 190 -2.310064 7 C py
133 2.209577 5 C pz 278 -2.167647 10 C pz
217 -2.112142 8 C s 16 1.975134 1 C py
Vector 67 Occ=0.000000D+00 E= 1.006376D-01
MO Center= -1.3D+00, 1.1D-01, -3.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.262756 2 C s 304 15.422490 11 C s
188 -10.917302 7 C s 14 -10.011897 1 C s
159 -6.755227 6 C s 277 6.685036 10 C py
219 6.438126 8 C py 247 5.345617 9 C px
190 5.150386 7 C py 15 -4.797921 1 C px
Vector 68 Occ=0.000000D+00 E= 1.047372D-01
MO Center= 1.6D+00, 1.1D+00, 3.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 8.805468 8 C s 131 6.144414 5 C px
190 5.445892 7 C py 159 -4.652157 6 C s
160 -4.307194 6 C px 14 3.914506 1 C s
421 -3.847576 18 H s 304 3.535423 11 C s
219 3.516226 8 C py 44 3.240791 2 C px
Vector 69 Occ=0.000000D+00 E= 1.079030D-01
MO Center= -4.6D-01, 7.2D-01, 3.4D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.749670 6 C s 217 -10.526112 8 C s
189 6.528676 7 C px 131 -5.276037 5 C px
161 4.948886 6 C py 275 4.820619 10 C s
130 4.570990 5 C s 411 -4.522691 17 H s
190 -4.251440 7 C py 43 3.548295 2 C s
Vector 70 Occ=0.000000D+00 E= 1.164991D-01
MO Center= -2.9D-01, 6.3D-01, 2.7D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.401227 1 C s 217 17.593098 8 C s
188 14.125157 7 C s 304 -13.061938 11 C s
43 -12.327817 2 C s 160 -10.034373 6 C px
130 -6.377867 5 C s 44 5.769613 2 C px
132 -5.662720 5 C py 159 -5.690243 6 C s
Vector 71 Occ=0.000000D+00 E= 1.225831D-01
MO Center= 8.9D-01, 3.7D-01, 3.6D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 6.772589 7 C s 304 -6.206911 11 C s
160 -5.563143 6 C px 411 -4.809408 17 H s
218 -4.236713 8 C px 431 3.676259 19 H s
246 -3.586268 9 C s 130 -3.507382 5 C s
276 -3.189899 10 C px 451 3.144464 21 H s
Vector 72 Occ=0.000000D+00 E= 1.242072D-01
MO Center= 1.6D+00, -1.2D-01, 2.6D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 -15.365587 11 C s 188 15.216135 7 C s
218 10.483746 8 C px 159 10.337717 6 C s
219 -8.604616 8 C py 431 -8.357722 19 H s
43 8.248063 2 C s 14 -7.437617 1 C s
247 -7.461625 9 C px 246 -6.069739 9 C s
Vector 73 Occ=0.000000D+00 E= 1.291111D-01
MO Center= 9.0D-01, 6.8D-01, 2.8D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 5.925692 8 C s 411 5.948157 17 H s
161 -4.679415 6 C py 431 -4.151485 19 H s
218 3.905470 8 C px 159 -3.297646 6 C s
44 -3.059902 2 C px 248 -3.007237 9 C py
189 -2.914234 7 C px 391 -2.448793 15 H s
Vector 74 Occ=0.000000D+00 E= 1.316607D-01
MO Center= 1.8D+00, 1.2D+00, 4.1D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 11.000262 11 C s 190 10.903753 7 C py
188 -9.655231 7 C s 421 -9.602523 18 H s
43 -6.865979 2 C s 159 -6.414910 6 C s
248 6.205208 9 C py 219 5.376686 8 C py
441 4.715935 20 H s 277 4.639080 10 C py
Vector 75 Occ=0.000000D+00 E= 1.363707D-01
MO Center= 4.6D-01, -3.9D-02, 4.5D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 7.548327 8 C s 14 -6.399554 1 C s
441 -4.899890 20 H s 44 -4.773966 2 C px
189 -4.585031 7 C px 248 -4.285598 9 C py
451 -4.121178 21 H s 160 -3.607644 6 C px
131 -3.287860 5 C px 246 3.195091 9 C s
Vector 76 Occ=0.000000D+00 E= 1.395944D-01
MO Center= -1.1D-01, 4.8D-01, 2.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.550081 8 C s 159 -3.681624 6 C s
160 -2.996173 6 C px 17 -2.742955 1 C pz
381 2.727159 14 H s 401 -2.719858 16 H s
451 2.610777 21 H s 189 -2.371557 7 C px
14 -2.258368 1 C s 191 2.112868 7 C pz
Vector 77 Occ=0.000000D+00 E= 1.415772D-01
MO Center= -1.1D+00, 7.0D-01, 2.8D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 21.246124 1 C s 43 -14.683236 2 C s
188 -10.292042 7 C s 160 7.912722 6 C px
44 5.886524 2 C px 217 -5.130132 8 C s
304 5.014628 11 C s 130 4.483914 5 C s
401 -4.356852 16 H s 411 4.298748 17 H s
Vector 78 Occ=0.000000D+00 E= 1.465135D-01
MO Center= 2.0D-01, -5.2D-01, 1.1D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 14.859196 8 C s 159 -9.023769 6 C s
14 -8.455915 1 C s 189 -7.196332 7 C px
160 -7.053424 6 C px 190 5.418354 7 C py
391 4.308571 15 H s 304 4.086088 11 C s
219 3.663935 8 C py 246 3.251873 9 C s
Vector 79 Occ=0.000000D+00 E= 1.515350D-01
MO Center= -1.1D+00, 1.3D+00, -8.4D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.442599 1 C s 44 8.686016 2 C px
43 -6.656167 2 C s 217 -6.395895 8 C s
160 5.586334 6 C px 133 4.377957 5 C pz
401 4.095805 16 H s 15 3.957282 1 C px
162 -3.878334 6 C pz 451 -3.783921 21 H s
Vector 80 Occ=0.000000D+00 E= 1.525876D-01
MO Center= 6.1D-01, -1.3D-01, 1.9D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 7.961309 20 H s 247 -7.089948 9 C px
217 -6.317945 8 C s 219 -6.247118 8 C py
14 -6.153455 1 C s 248 6.115358 9 C py
44 -5.944777 2 C px 189 5.483885 7 C px
131 -4.837705 5 C px 305 -4.844486 11 C px
Vector 81 Occ=0.000000D+00 E= 1.597029D-01
MO Center= -6.5D-01, 2.4D-01, 3.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.650175 1 C s 43 -17.485663 2 C s
217 -8.063559 8 C s 44 7.803764 2 C px
160 6.725981 6 C px 188 -5.677526 7 C s
132 4.867801 5 C py 248 4.669583 9 C py
15 4.437366 1 C px 381 -4.200317 14 H s
Vector 82 Occ=0.000000D+00 E= 1.645679D-01
MO Center= 6.5D-01, -7.9D-01, -2.2D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.276040 2 C s 14 -13.592103 1 C s
188 8.399052 7 C s 304 -7.569301 11 C s
217 6.698630 8 C s 130 -6.455924 5 C s
218 6.166492 8 C px 431 -5.619436 19 H s
246 -5.299034 9 C s 305 5.318300 11 C px
Vector 83 Occ=0.000000D+00 E= 1.711505D-01
MO Center= -6.8D-01, 5.7D-01, 6.8D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 12.690170 8 C s 159 -9.187661 6 C s
219 8.856975 8 C py 189 -8.407034 7 C px
188 -6.831752 7 C s 160 -5.036626 6 C px
304 4.843769 11 C s 246 4.581292 9 C s
391 4.301280 15 H s 275 -4.119505 10 C s
Vector 84 Occ=0.000000D+00 E= 1.729677D-01
MO Center= -3.4D-01, 3.9D-01, 3.5D-02, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 26.267832 8 C s 159 -19.140642 6 C s
160 -13.296806 6 C px 190 10.718902 7 C py
189 -10.403935 7 C px 218 -9.497534 8 C px
275 -9.156483 10 C s 131 9.049901 5 C px
441 -8.824213 20 H s 130 -8.511805 5 C s
Vector 85 Occ=0.000000D+00 E= 1.842049D-01
MO Center= -2.0D-01, 2.7D-01, 2.2D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -13.067204 8 C s 14 12.672756 1 C s
188 -12.601077 7 C s 161 7.919957 6 C py
159 7.328554 6 C s 218 7.052375 8 C px
43 -6.731419 2 C s 44 6.738339 2 C px
411 -6.592303 17 H s 160 5.776270 6 C px
Vector 86 Occ=0.000000D+00 E= 1.873642D-01
MO Center= -6.3D-02, 4.3D-01, -1.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 34.722071 1 C s 43 -30.153183 2 C s
44 14.711357 2 C px 217 10.831229 8 C s
15 9.074572 1 C px 160 -7.215580 6 C px
159 -6.671536 6 C s 304 -5.983134 11 C s
131 4.261410 5 C px 218 -4.075645 8 C px
Vector 87 Occ=0.000000D+00 E= 1.910361D-01
MO Center= 8.7D-01, 4.9D-01, 2.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 24.626989 8 C s 159 -18.190924 6 C s
189 -15.608448 7 C px 304 9.299925 11 C s
275 -8.319822 10 C s 219 8.116318 8 C py
190 7.311770 7 C py 43 -7.089112 2 C s
131 -6.978139 5 C px 161 -6.444120 6 C py
Vector 88 Occ=0.000000D+00 E= 1.941894D-01
MO Center= 6.6D-01, 5.9D-01, 2.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.913317 1 C s 44 14.163794 2 C px
131 11.970622 5 C px 277 -7.330280 10 C py
130 -6.020083 5 C s 246 -4.871890 9 C s
133 4.084729 5 C pz 15 3.822730 1 C px
43 -3.742792 2 C s 247 3.561754 9 C px
Vector 89 Occ=0.000000D+00 E= 1.973497D-01
MO Center= 1.3D-01, 1.1D-01, 2.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 24.629743 1 C s 43 -24.623593 2 C s
217 16.463707 8 C s 44 9.356560 2 C px
304 -9.042394 11 C s 159 -8.813384 6 C s
189 -8.177579 7 C px 131 -7.895748 5 C px
15 4.973558 1 C px 247 -4.965045 9 C px
Vector 90 Occ=0.000000D+00 E= 2.015045D-01
MO Center= -1.3D-01, 2.4D-02, 4.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 -22.965114 11 C s 188 22.504908 7 C s
14 17.813666 1 C s 43 -17.116595 2 C s
277 -12.669832 10 C py 246 -11.352033 9 C s
219 -11.203354 8 C py 276 -11.099860 10 C px
131 7.562838 5 C px 130 -7.227183 5 C s
Vector 91 Occ=0.000000D+00 E= 2.062460D-01
MO Center= 5.0D-01, 3.8D-01, 3.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -25.965308 8 C s 14 25.565413 1 C s
43 -25.349202 2 C s 159 16.726714 6 C s
188 -16.684696 7 C s 189 13.436518 7 C px
130 13.157254 5 C s 160 12.488023 6 C px
161 10.210289 6 C py 304 9.787018 11 C s
Vector 92 Occ=0.000000D+00 E= 2.136392D-01
MO Center= -9.8D-01, 1.0D-01, 1.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 29.804463 8 C s 159 -18.492838 6 C s
43 -17.164118 2 C s 14 15.467716 1 C s
189 -13.269472 7 C px 160 -12.072641 6 C px
130 -9.411319 5 C s 188 8.740403 7 C s
275 -7.132368 10 C s 161 -6.893265 6 C py
Vector 93 Occ=0.000000D+00 E= 2.163814D-01
MO Center= 3.6D-01, 2.8D-01, -2.1D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 26.444029 1 C s 44 17.260439 2 C px
278 -10.551715 10 C pz 43 -9.978954 2 C s
133 9.664460 5 C pz 217 -9.157747 8 C s
131 8.567784 5 C px 160 8.043777 6 C px
15 6.299616 1 C px 132 -6.152721 5 C py
Vector 94 Occ=0.000000D+00 E= 2.275198D-01
MO Center= -3.8D-01, 8.4D-01, -1.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 38.395876 8 C s 160 -24.327211 6 C px
188 19.667069 7 C s 159 -18.093177 6 C s
43 -15.402436 2 C s 189 -13.664742 7 C px
130 -11.923378 5 C s 276 -10.611566 10 C px
304 -10.022037 11 C s 278 -8.766938 10 C pz
Vector 95 Occ=0.000000D+00 E= 2.409204D-01
MO Center= 3.1D-01, -5.0D-01, 3.4D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 9.464957 8 C s 189 -6.879132 7 C px
131 -6.165628 5 C px 159 -5.703690 6 C s
133 -5.152580 5 C pz 304 -4.943721 11 C s
161 -4.270097 6 C py 43 -4.229157 2 C s
188 3.984611 7 C s 305 -3.984680 11 C px
Vector 96 Occ=0.000000D+00 E= 2.429878D-01
MO Center= -6.0D-01, 7.1D-01, 2.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 44.970860 8 C s 159 -28.716903 6 C s
160 -24.391467 6 C px 189 -18.287891 7 C px
130 -14.977720 5 C s 131 14.833923 5 C px
190 13.942133 7 C py 275 -11.521555 10 C s
188 10.345359 7 C s 14 9.466383 1 C s
Vector 97 Occ=0.000000D+00 E= 2.496079D-01
MO Center= 8.1D-01, 2.5D-01, 6.1D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -34.908302 8 C s 159 33.364892 6 C s
304 -28.716594 11 C s 188 28.107990 7 C s
14 -23.722800 1 C s 219 -23.045224 8 C py
43 19.771839 2 C s 189 18.968983 7 C px
246 -16.145612 9 C s 190 -15.867711 7 C py
Vector 98 Occ=0.000000D+00 E= 2.537206D-01
MO Center= 1.3D+00, 2.0D-01, 3.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 38.166317 8 C s 159 -32.027424 6 C s
189 -22.459346 7 C px 219 17.911890 8 C py
304 16.863249 11 C s 190 15.402190 7 C py
275 -13.371583 10 C s 131 12.554692 5 C px
161 -11.228424 6 C py 160 -10.892997 6 C px
Vector 99 Occ=0.000000D+00 E= 2.600388D-01
MO Center= 5.0D-01, 3.2D-02, 1.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 -44.591109 11 C s 188 42.873293 7 C s
219 -18.674013 8 C py 247 -16.882014 9 C px
277 -16.038268 10 C py 159 15.137683 6 C s
14 13.934379 1 C s 246 -12.456970 9 C s
248 -10.998054 9 C py 306 -9.956710 11 C py
Vector 100 Occ=0.000000D+00 E= 2.666152D-01
MO Center= 2.3D-01, -2.7D-01, -1.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 48.416667 7 C s 304 -42.729876 11 C s
217 34.849226 8 C s 160 -20.201962 6 C px
130 -16.623818 5 C s 276 -14.711396 10 C px
132 -14.471186 5 C py 248 -14.512672 9 C py
277 -13.899437 10 C py 247 -13.387158 9 C px
Vector 101 Occ=0.000000D+00 E= 2.730831D-01
MO Center= -1.2D+00, 2.3D-01, -3.2D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 26.385549 8 C s 188 23.258878 7 C s
160 -16.350488 6 C px 130 -14.922822 5 C s
304 -13.826328 11 C s 131 13.583398 5 C px
159 -12.994622 6 C s 43 11.716356 2 C s
14 -10.013498 1 C s 248 -9.021318 9 C py
Vector 102 Occ=0.000000D+00 E= 2.834987D-01
MO Center= 7.7D-01, 1.4D+00, 4.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 18.003109 7 C s 304 -17.516076 11 C s
131 12.092054 5 C px 160 -12.082110 6 C px
43 11.141053 2 C s 130 -10.995981 5 C s
190 -10.856179 7 C py 217 10.035085 8 C s
421 8.819268 18 H s 276 -8.195767 10 C px
Vector 103 Occ=0.000000D+00 E= 2.891491D-01
MO Center= 5.1D-01, -6.6D-01, 3.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -14.436215 7 C s 160 13.357828 6 C px
131 -11.689290 5 C px 217 -10.344706 8 C s
304 9.673818 11 C s 130 9.139255 5 C s
246 7.625552 9 C s 247 7.646326 9 C px
441 -6.695594 20 H s 14 6.388675 1 C s
Vector 104 Occ=0.000000D+00 E= 2.920501D-01
MO Center= -6.5D-01, -3.7D-01, -7.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.596661 2 C s 14 -12.446065 1 C s
39 6.322511 2 C s 44 -5.113734 2 C px
72 -4.367172 3 O s 101 -4.023845 4 O s
15 -3.940748 1 C px 277 3.162331 10 C py
248 -2.583020 9 C py 391 -2.393843 15 H s
Vector 105 Occ=0.000000D+00 E= 3.016570D-01
MO Center= -7.4D-01, 7.2D-02, -3.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -8.226473 8 C s 159 7.641157 6 C s
218 6.707579 8 C px 131 -6.277659 5 C px
160 6.064744 6 C px 247 -5.784096 9 C px
219 -5.033403 8 C py 275 4.126302 10 C s
277 -3.988436 10 C py 189 3.900864 7 C px
Vector 106 Occ=0.000000D+00 E= 3.079978D-01
MO Center= -3.3D-01, -1.3D+00, 1.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 25.765137 1 C s 43 -15.463112 2 C s
159 -14.190004 6 C s 188 -11.658948 7 C s
217 11.486587 8 C s 44 11.215129 2 C px
190 8.916303 7 C py 219 7.903773 8 C py
247 7.840683 9 C px 304 7.593631 11 C s
Vector 107 Occ=0.000000D+00 E= 3.113112D-01
MO Center= 4.7D-01, -1.0D-01, 2.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 44.010728 8 C s 159 -30.288193 6 C s
189 -21.407974 7 C px 160 -17.448086 6 C px
161 -14.694833 6 C py 190 14.038174 7 C py
275 -13.296618 10 C s 219 10.806701 8 C py
130 -10.365147 5 C s 248 -9.636615 9 C py
Vector 108 Occ=0.000000D+00 E= 3.129026D-01
MO Center= 3.3D-01, -1.8D+00, -4.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
306 -5.325231 11 C py 14 5.256268 1 C s
304 -5.074368 11 C s 218 4.574071 8 C px
190 -4.406139 7 C py 188 4.189621 7 C s
248 -4.176461 9 C py 132 -3.653681 5 C py
450 -3.081958 21 H s 421 2.976906 18 H s
Vector 109 Occ=0.000000D+00 E= 3.173381D-01
MO Center= -8.8D-01, 4.6D-01, -5.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 23.748623 1 C s 217 22.365411 8 C s
43 -18.530935 2 C s 160 -13.738941 6 C px
159 -11.643066 6 C s 304 -9.858856 11 C s
188 9.604761 7 C s 218 -7.990312 8 C px
130 -7.357310 5 C s 189 -6.866897 7 C px
Vector 110 Occ=0.000000D+00 E= 3.219080D-01
MO Center= -5.1D-01, -8.6D-01, 1.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 11.193156 8 C s 159 -9.338972 6 C s
304 8.854758 11 C s 218 -7.928472 8 C px
160 -7.273379 6 C px 276 -5.927698 10 C px
247 5.845795 9 C px 362 -5.583883 13 O s
189 -5.180492 7 C px 101 -4.948649 4 O s
Vector 111 Occ=0.000000D+00 E= 3.244376D-01
MO Center= -4.0D-01, 7.3D-01, -3.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 29.448097 1 C s 43 -28.551647 2 C s
159 14.418317 6 C s 217 -13.962401 8 C s
218 11.072151 8 C px 160 10.493510 6 C px
131 -9.279586 5 C px 275 8.148420 10 C s
277 -8.010582 10 C py 190 -7.640684 7 C py
Vector 112 Occ=0.000000D+00 E= 3.306015D-01
MO Center= 7.1D-01, -7.8D-01, -2.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 36.324772 8 C s 160 -20.623663 6 C px
159 -19.058961 6 C s 43 -18.962138 2 C s
189 -13.926338 7 C px 218 -12.972455 8 C px
188 11.686563 7 C s 14 11.399006 1 C s
130 -8.826191 5 C s 275 -7.760110 10 C s
Vector 113 Occ=0.000000D+00 E= 3.394398D-01
MO Center= 3.0D-02, 2.7D-01, 3.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.291570 1 C s 188 -13.840859 7 C s
217 -12.684997 8 C s 304 11.800868 11 C s
43 -11.397294 2 C s 132 11.218386 5 C py
160 11.161646 6 C px 44 9.666454 2 C px
276 9.450729 10 C px 411 8.034757 17 H s
Vector 114 Occ=0.000000D+00 E= 3.419020D-01
MO Center= 4.9D-01, 3.7D-01, -9.8D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.614823 1 C s 44 10.017847 2 C px
248 -9.285203 9 C py 304 -9.011245 11 C s
131 6.753815 5 C px 190 -6.782780 7 C py
217 6.507568 8 C s 161 6.245715 6 C py
132 -5.722716 5 C py 43 -5.638558 2 C s
Vector 115 Occ=0.000000D+00 E= 3.541940D-01
MO Center= -4.1D-01, -4.8D-02, 6.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.268465 4 O s 131 7.506813 5 C px
276 -5.835373 10 C px 247 5.607139 9 C px
218 -5.348425 8 C px 14 4.544977 1 C s
441 -4.125798 20 H s 132 -3.825382 5 C py
431 3.257763 19 H s 271 -3.055265 10 C s
Vector 116 Occ=0.000000D+00 E= 3.564279D-01
MO Center= -3.7D-01, -4.1D-01, -4.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -18.410847 2 C s 14 17.859177 1 C s
217 -13.776879 8 C s 159 11.946325 6 C s
190 -9.728954 7 C py 362 -7.295829 13 O s
277 -6.853821 10 C py 305 -6.640848 11 C px
275 6.449708 10 C s 160 6.233860 6 C px
Vector 117 Occ=0.000000D+00 E= 3.586479D-01
MO Center= 1.2D+00, -6.5D-01, 5.6D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 22.765797 7 C s 14 -18.544324 1 C s
304 -18.432365 11 C s 217 16.114439 8 C s
43 15.771619 2 C s 248 -11.638127 9 C py
189 -10.013905 7 C px 44 -9.386153 2 C px
130 -8.784670 5 C s 218 8.136308 8 C px
Vector 118 Occ=0.000000D+00 E= 3.644266D-01
MO Center= 1.6D-01, -7.6D-01, 3.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.125248 2 C s 14 -15.682229 1 C s
188 10.070010 7 C s 190 -8.105159 7 C py
246 -7.855735 9 C s 277 -7.542511 10 C py
304 -7.512662 11 C s 101 6.740499 4 O s
130 -6.582077 5 C s 44 -5.955074 2 C px
Vector 119 Occ=0.000000D+00 E= 3.730613D-01
MO Center= 4.5D-01, -5.7D-01, -1.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 22.145950 8 C s 160 -14.433973 6 C px
159 -13.136765 6 C s 247 12.365230 9 C px
362 -12.392195 13 O s 276 -10.783533 10 C px
218 -10.658603 8 C px 219 9.262601 8 C py
304 8.884438 11 C s 441 -8.283653 20 H s
Vector 120 Occ=0.000000D+00 E= 3.843070D-01
MO Center= -4.9D-01, 5.4D-01, -3.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.583393 1 C s 44 10.757139 2 C px
188 -6.580643 7 C s 160 5.474538 6 C px
217 -4.614080 8 C s 271 4.512383 10 C s
184 -3.648572 7 C s 43 -3.591869 2 C s
101 -3.481305 4 O s 72 -3.414590 3 O s
Vector 121 Occ=0.000000D+00 E= 3.896435D-01
MO Center= 3.1D-01, 3.2D-01, -2.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 7.783405 5 C px 304 -7.797786 11 C s
218 7.120376 8 C px 44 6.919070 2 C px
271 -6.063603 10 C s 188 5.604435 7 C s
247 -5.133395 9 C px 43 5.041327 2 C s
14 4.484770 1 C s 130 -4.229124 5 C s
Vector 122 Occ=0.000000D+00 E= 4.015651D-01
MO Center= -1.4D+00, 1.7D-01, 4.3D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 25.440327 2 C s 14 -22.826412 1 C s
217 -18.525263 8 C s 160 12.590982 6 C px
44 -11.484293 2 C px 159 9.887564 6 C s
362 -9.553653 13 O s 304 7.918127 11 C s
450 7.613073 21 H s 189 6.062928 7 C px
Vector 123 Occ=0.000000D+00 E= 4.223755D-01
MO Center= 1.1D-01, 1.8D-01, 2.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 16.546984 8 C s 160 -12.221143 6 C px
159 -9.680129 6 C s 44 -7.836153 2 C px
190 7.762905 7 C py 218 -7.400592 8 C px
131 6.959409 5 C px 188 6.642343 7 C s
276 -6.409581 10 C px 14 -5.817476 1 C s
Vector 124 Occ=0.000000D+00 E= 4.272346D-01
MO Center= 3.2D-01, -1.1D+00, 9.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.168734 2 C s 159 -13.041023 6 C s
217 12.998452 8 C s 14 -12.284713 1 C s
304 10.270877 11 C s 190 7.369308 7 C py
189 -7.002559 7 C px 219 7.008377 8 C py
101 6.579706 4 O s 275 -6.455988 10 C s
Vector 125 Occ=0.000000D+00 E= 4.343653D-01
MO Center= -9.7D-01, 3.8D-02, -1.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 5.747158 10 C py 131 5.325017 5 C px
10 4.702692 1 C s 247 4.133987 9 C px
39 4.015390 2 C s 155 -3.840972 6 C s
304 3.711089 11 C s 72 -3.596747 3 O s
14 3.495965 1 C s 188 -3.388362 7 C s
Vector 126 Occ=0.000000D+00 E= 4.419055D-01
MO Center= -4.1D-01, 8.1D-02, -3.0D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 17.085398 8 C s 188 12.001076 7 C s
160 -10.636256 6 C px 43 -9.118804 2 C s
130 -9.123244 5 C s 159 -8.624099 6 C s
277 -8.176292 10 C py 14 7.780579 1 C s
304 -7.596552 11 C s 161 -6.306370 6 C py
Vector 127 Occ=0.000000D+00 E= 4.502733D-01
MO Center= -1.3D+00, 7.8D-01, -1.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 7.118159 11 C s 188 -6.407691 7 C s
72 -5.927310 3 O s 131 -5.704566 5 C px
10 5.186551 1 C s 242 5.163552 9 C s
362 -4.750841 13 O s 248 4.618816 9 C py
217 -4.076741 8 C s 39 3.677438 2 C s
Vector 128 Occ=0.000000D+00 E= 4.542595D-01
MO Center= 9.1D-01, 8.3D-01, 2.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 13.643377 11 C s 188 -11.064803 7 C s
242 6.213913 9 C s 247 6.230914 9 C px
217 -5.968489 8 C s 132 5.123935 5 C py
130 4.877779 5 C s 219 4.758421 8 C py
248 4.455233 9 C py 160 4.353558 6 C px
Vector 129 Occ=0.000000D+00 E= 4.776133D-01
MO Center= -3.5D-02, 3.0D-04, 1.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 11.716433 8 C s 160 -8.818684 6 C px
155 -6.930974 6 C s 159 -6.230320 6 C s
189 -6.224672 7 C px 43 -6.169945 2 C s
333 5.476861 12 O s 305 -3.968988 11 C px
131 3.604210 5 C px 271 -3.475931 10 C s
Vector 130 Occ=0.000000D+00 E= 4.781862D-01
MO Center= 6.2D-02, 6.3D-01, -1.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.306487 2 C s 14 -11.847532 1 C s
72 -6.490623 3 O s 101 -5.354478 4 O s
277 5.195968 10 C py 304 4.918272 11 C s
213 -4.069886 8 C s 131 -3.900578 5 C px
15 -3.317086 1 C px 126 3.266543 5 C s
Vector 131 Occ=0.000000D+00 E= 4.868328D-01
MO Center= 1.1D-01, 2.2D-01, 1.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -30.267576 2 C s 14 29.571315 1 C s
217 25.290988 8 C s 160 -13.088810 6 C px
159 -10.816449 6 C s 44 10.547236 2 C px
188 10.319956 7 C s 304 -9.580383 11 C s
126 8.432048 5 C s 15 6.977916 1 C px
Vector 132 Occ=0.000000D+00 E= 4.966914D-01
MO Center= 1.3D+00, -1.1D-01, 2.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 14.137651 11 C s 43 12.694186 2 C s
14 -9.875840 1 C s 188 -9.346829 7 C s
300 8.003777 11 C s 131 6.622224 5 C px
247 5.846846 9 C px 333 -5.800971 12 O s
126 -5.647869 5 C s 159 -4.693338 6 C s
Vector 133 Occ=0.000000D+00 E= 5.044590D-01
MO Center= 4.3D-01, 3.6D-01, 3.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 21.561490 8 C s 159 -18.392339 6 C s
43 -11.869375 2 C s 14 10.769325 1 C s
300 10.555969 11 C s 189 -9.352107 7 C px
190 8.426963 7 C py 160 -8.088652 6 C px
161 -7.854126 6 C py 219 7.649349 8 C py
Vector 134 Occ=0.000000D+00 E= 5.074489D-01
MO Center= -2.0D-01, 3.5D-01, 2.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.288356 1 C s 43 -10.278843 2 C s
217 8.179665 8 C s 126 -7.155776 5 C s
188 6.001331 7 C s 277 -5.210056 10 C py
161 -5.159303 6 C py 190 4.656252 7 C py
159 -4.304101 6 C s 44 4.163085 2 C px
Vector 135 Occ=0.000000D+00 E= 5.172594D-01
MO Center= -5.4D-01, 6.6D-01, 1.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 21.986131 7 C s 304 -15.367271 11 C s
217 12.812148 8 C s 14 -10.495378 1 C s
160 -9.802582 6 C px 130 -9.589117 5 C s
43 9.201639 2 C s 131 8.473058 5 C px
10 -8.060973 1 C s 246 -7.683802 9 C s
Vector 136 Occ=0.000000D+00 E= 5.329605D-01
MO Center= 1.3D+00, 4.0D-01, 2.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 12.489481 9 C s 213 -8.642731 8 C s
188 7.305375 7 C s 271 -7.328612 10 C s
304 -7.300388 11 C s 184 6.593195 7 C s
101 6.446711 4 O s 131 5.663267 5 C px
155 -5.638768 6 C s 190 -5.645247 7 C py
Vector 137 Occ=0.000000D+00 E= 5.362930D-01
MO Center= -1.3D-01, 1.7D-01, 5.1D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 15.273871 11 C s 188 -12.491049 7 C s
39 7.475040 2 C s 14 -6.503996 1 C s
219 6.347868 8 C py 213 -5.726840 8 C s
10 -4.994732 1 C s 247 4.973009 9 C px
159 -4.760608 6 C s 43 4.515698 2 C s
Vector 138 Occ=0.000000D+00 E= 5.472747D-01
MO Center= -1.7D+00, 3.1D-01, -1.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 7.576121 7 C s 304 -7.418571 11 C s
10 -6.259747 1 C s 159 5.063353 6 C s
219 -4.070032 8 C py 300 -3.756090 11 C s
247 -3.383674 9 C px 11 2.940697 1 C px
246 -2.642678 9 C s 44 -2.622563 2 C px
Vector 139 Occ=0.000000D+00 E= 5.533949D-01
MO Center= -1.6D+00, 5.2D-01, 2.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 7.909178 7 C s 304 -7.687328 11 C s
131 5.671991 5 C px 10 -5.064223 1 C s
155 -3.985951 6 C s 184 3.657874 7 C s
247 -3.631665 9 C px 126 3.603324 5 C s
160 -3.489657 6 C px 101 3.371089 4 O s
Vector 140 Occ=0.000000D+00 E= 5.542002D-01
MO Center= -9.0D-01, 8.6D-01, 2.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.558415 1 C s 14 -6.534001 1 C s
159 6.515068 6 C s 304 -5.979869 11 C s
188 5.425468 7 C s 217 -4.651340 8 C s
44 -4.060272 2 C px 39 -4.016244 2 C s
219 -3.479030 8 C py 275 3.256080 10 C s
Vector 141 Occ=0.000000D+00 E= 5.608891D-01
MO Center= -6.4D-02, 3.0D-01, 1.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 20.492011 8 C s 159 -16.151066 6 C s
39 -11.948984 2 C s 189 -9.996352 7 C px
14 7.396545 1 C s 300 7.027549 11 C s
275 -6.828389 10 C s 219 6.773053 8 C py
190 6.584576 7 C py 155 6.499272 6 C s
Vector 142 Occ=0.000000D+00 E= 5.659974D-01
MO Center= 1.2D+00, 5.1D-01, 9.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 14.952956 11 C s 188 -11.529612 7 C s
14 -8.280714 1 C s 159 -7.334460 6 C s
219 6.609687 8 C py 10 -5.474786 1 C s
44 -5.251632 2 C px 132 5.093485 5 C py
246 4.952682 9 C s 271 4.963789 10 C s
Vector 143 Occ=0.000000D+00 E= 5.776076D-01
MO Center= -1.0D+00, 4.1D-01, 1.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 23.199260 8 C s 39 14.448089 2 C s
159 -11.966292 6 C s 188 10.910446 7 C s
160 -10.843049 6 C px 189 -9.280671 7 C px
161 -8.391557 6 C py 10 -7.307743 1 C s
14 -7.062724 1 C s 190 6.846005 7 C py
Vector 144 Occ=0.000000D+00 E= 5.846241D-01
MO Center= -1.4D+00, 7.5D-01, -1.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.935691 5 C s 14 6.730240 1 C s
277 -5.152521 10 C py 44 4.769332 2 C px
217 -4.664310 8 C s 304 -4.652520 11 C s
39 -4.384547 2 C s 159 4.165266 6 C s
190 -3.715845 7 C py 219 -3.542463 8 C py
Vector 145 Occ=0.000000D+00 E= 5.996890D-01
MO Center= 6.8D-01, 1.1D+00, 3.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -12.669658 7 C s 43 -12.061656 2 C s
304 12.082422 11 C s 14 11.559560 1 C s
155 -10.226164 6 C s 184 9.601503 7 C s
159 -6.728522 6 C s 213 -6.489712 8 C s
219 5.876095 8 C py 271 5.666470 10 C s
Vector 146 Occ=0.000000D+00 E= 6.067305D-01
MO Center= 4.7D-01, 4.1D-01, 2.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 6.703048 11 C s 217 5.627293 8 C s
43 5.505553 2 C s 131 5.067810 5 C px
44 4.317037 2 C px 304 -3.546908 11 C s
218 3.306395 8 C px 160 -3.087311 6 C px
132 -3.044567 5 C py 126 -2.813797 5 C s
Vector 147 Occ=0.000000D+00 E= 6.127197D-01
MO Center= 5.0D-01, 2.4D-01, 3.2D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.527864 1 C s 39 5.222913 2 C s
300 -5.210043 11 C s 44 5.083773 2 C px
242 5.088463 9 C s 184 -4.844487 7 C s
43 -4.739968 2 C s 159 -4.531328 6 C s
126 -4.420842 5 C s 155 4.336374 6 C s
Vector 148 Occ=0.000000D+00 E= 6.250596D-01
MO Center= 1.2D+00, 7.2D-01, 2.0D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 12.153617 8 C s 159 -10.119155 6 C s
43 -8.370560 2 C s 213 -6.523184 8 C s
304 5.938956 11 C s 189 -5.607752 7 C px
219 5.427480 8 C py 126 -5.109540 5 C s
160 -5.086151 6 C px 39 -5.058291 2 C s
Vector 149 Occ=0.000000D+00 E= 6.315794D-01
MO Center= 5.7D-01, 2.5D-01, 3.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.643582 1 C s 43 -12.491620 2 C s
213 -11.431044 8 C s 217 10.863679 8 C s
184 9.757585 7 C s 242 7.302600 9 C s
160 -6.961425 6 C px 450 -6.506910 21 H s
271 -5.873044 10 C s 159 -5.031769 6 C s
Vector 150 Occ=0.000000D+00 E= 6.362921D-01
MO Center= -9.9D-02, 1.4D-01, 4.7D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.741603 5 C s 10 7.153725 1 C s
155 -6.617326 6 C s 184 6.257444 7 C s
39 -5.621354 2 C s 300 5.054930 11 C s
14 3.918174 1 C s 159 -3.661894 6 C s
213 -3.416179 8 C s 276 2.828762 10 C px
Vector 151 Occ=0.000000D+00 E= 6.386896D-01
MO Center= 2.7D-01, 1.9D-02, -2.8D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.533933 1 C s 43 -13.311488 2 C s
304 -12.238027 11 C s 188 11.395759 7 C s
300 -6.659975 11 C s 39 -6.364087 2 C s
217 5.507165 8 C s 219 -5.440295 8 C py
450 -5.407972 21 H s 126 5.094994 5 C s
Vector 152 Occ=0.000000D+00 E= 6.438744D-01
MO Center= 1.2D+00, 9.1D-01, 5.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 11.596933 11 C s 190 10.543099 7 C py
159 -10.301595 6 C s 131 9.670726 5 C px
247 7.536743 9 C px 160 -7.259262 6 C px
218 -7.207004 8 C px 217 6.687402 8 C s
43 6.389583 2 C s 188 -6.381097 7 C s
Vector 153 Occ=0.000000D+00 E= 6.491847D-01
MO Center= 3.0D-01, 3.1D-01, 1.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.967251 1 C s 43 -12.610547 2 C s
159 10.730210 6 C s 217 -10.361728 8 C s
304 -10.141258 11 C s 190 -9.011557 7 C py
10 7.615373 1 C s 155 -7.459531 6 C s
160 7.480004 6 C px 213 7.071313 8 C s
Vector 154 Occ=0.000000D+00 E= 6.577849D-01
MO Center= -9.1D-01, 6.7D-01, -1.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 26.144872 1 C s 43 -17.468440 2 C s
217 10.065482 8 C s 159 -9.882236 6 C s
190 8.499349 7 C py 188 -8.245689 7 C s
44 7.925132 2 C px 304 7.428327 11 C s
10 7.332986 1 C s 160 -6.329521 6 C px
Vector 155 Occ=0.000000D+00 E= 6.713376D-01
MO Center= 1.7D+00, 9.7D-01, 2.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 -10.184722 8 C px 161 9.600629 6 C py
188 -7.615240 7 C s 242 -7.645248 9 C s
304 7.087334 11 C s 184 7.027429 7 C s
247 5.745693 9 C px 430 5.457864 19 H s
431 5.213682 19 H s 14 -4.965758 1 C s
Vector 156 Occ=0.000000D+00 E= 6.733848D-01
MO Center= 1.9D-01, 2.4D-01, -8.1D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.759708 1 C s 43 -14.233456 2 C s
217 -8.811893 8 C s 160 6.601633 6 C px
39 -6.354649 2 C s 159 4.899244 6 C s
44 4.812566 2 C px 132 4.502466 5 C py
188 -4.512280 7 C s 248 4.366400 9 C py
Vector 157 Occ=0.000000D+00 E= 6.766978D-01
MO Center= 1.4D+00, -1.8D-01, 5.4D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 19.308878 8 C s 159 -14.239654 6 C s
189 -12.281153 7 C px 14 11.488198 1 C s
219 11.056373 8 C py 248 -8.481597 9 C py
131 7.933113 5 C px 247 7.854099 9 C px
126 -7.757494 5 C s 160 -7.363643 6 C px
Vector 158 Occ=0.000000D+00 E= 6.785074D-01
MO Center= 1.4D-01, 4.6D-01, -3.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 13.615743 8 C s 213 -11.057587 8 C s
159 -10.351937 6 C s 39 6.883316 2 C s
189 -6.874539 7 C px 300 5.706239 11 C s
126 5.633664 5 C s 155 5.424755 6 C s
160 -4.620434 6 C px 218 -4.560619 8 C px
Vector 159 Occ=0.000000D+00 E= 6.928573D-01
MO Center= 1.0D+00, -2.3D-02, 8.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 14.540855 5 C s 188 10.271577 7 C s
242 9.756205 9 C s 248 -8.665343 9 C py
300 8.150470 11 C s 155 -7.012920 6 C s
217 7.025634 8 C s 276 -6.274448 10 C px
184 -6.002783 7 C s 160 -5.705168 6 C px
Vector 160 Occ=0.000000D+00 E= 6.945335D-01
MO Center= 7.2D-01, 5.6D-01, 2.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.328018 2 C s 14 -12.437411 1 C s
184 6.330390 7 C s 218 6.002679 8 C px
131 5.507980 5 C px 155 -5.164888 6 C s
304 5.058351 11 C s 44 -4.823290 2 C px
213 4.821571 8 C s 277 4.407204 10 C py
Vector 161 Occ=0.000000D+00 E= 7.030897D-01
MO Center= 7.5D-01, 7.4D-01, 2.2D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.876766 8 C s 155 -4.786793 6 C s
126 4.245865 5 C s 131 4.048819 5 C px
39 4.021459 2 C s 450 -4.006895 21 H s
10 -3.916846 1 C s 271 -3.438437 10 C s
103 -2.660785 4 O py 185 -2.606719 7 C px
Vector 162 Occ=0.000000D+00 E= 7.089970D-01
MO Center= 9.5D-01, -2.0D-01, 3.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 16.655425 11 C s 242 9.875177 9 C s
271 -9.856683 10 C s 362 -9.749895 13 O s
184 -9.675461 7 C s 450 6.427458 21 H s
277 -6.015348 10 C py 190 -5.190640 7 C py
188 4.937894 7 C s 276 -4.512276 10 C px
Vector 163 Occ=0.000000D+00 E= 7.192312D-01
MO Center= 1.2D+00, 1.1D-02, 1.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 18.485224 8 C s 160 -14.967912 6 C px
188 14.213525 7 C s 304 -10.583973 11 C s
213 -10.410375 8 C s 300 -10.243625 11 C s
130 -9.862585 5 C s 276 -8.604524 10 C px
159 -8.351583 6 C s 218 -8.162602 8 C px
Vector 164 Occ=0.000000D+00 E= 7.251035D-01
MO Center= 3.3D-02, 1.6D-01, -8.0D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.476659 2 C s 126 5.005509 5 C s
271 4.810197 10 C s 131 4.678660 5 C px
155 -4.533654 6 C s 362 4.431744 13 O s
184 3.870103 7 C s 10 -3.496187 1 C s
217 3.478424 8 C s 450 -3.493601 21 H s
Vector 165 Occ=0.000000D+00 E= 7.427940D-01
MO Center= -3.2D-01, 7.7D-02, 2.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.158937 1 C s 43 -8.637853 2 C s
304 -8.527255 11 C s 188 6.984552 7 C s
10 -6.231382 1 C s 271 5.918425 10 C s
242 -5.468342 9 C s 217 5.060440 8 C s
160 -4.512766 6 C px 362 4.417471 13 O s
Vector 166 Occ=0.000000D+00 E= 7.520232D-01
MO Center= 4.7D-01, -2.4D-01, -9.7D-03, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.047270 2 C s 271 -6.733465 10 C s
131 6.570826 5 C px 14 5.065002 1 C s
155 5.016701 6 C s 301 4.394629 11 C px
10 -4.184012 1 C s 242 -4.116107 9 C s
44 4.047480 2 C px 213 3.786599 8 C s
Vector 167 Occ=0.000000D+00 E= 7.562003D-01
MO Center= 1.2D+00, -7.1D-03, 1.3D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -8.199160 2 C s 14 7.585448 1 C s
217 -6.348051 8 C s 160 5.066795 6 C px
450 4.887414 21 H s 188 -4.313296 7 C s
271 -4.288802 10 C s 130 3.780872 5 C s
131 -3.569553 5 C px 39 -3.478055 2 C s
Vector 168 Occ=0.000000D+00 E= 7.644367D-01
MO Center= 4.3D-01, -8.2D-01, 2.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 8.454836 11 C s 188 -7.699355 7 C s
14 7.519019 1 C s 302 -7.358004 11 C py
184 6.541979 7 C s 273 -5.745083 10 C py
272 -5.519358 10 C px 43 -5.072654 2 C s
243 -5.068135 9 C px 215 -4.525462 8 C py
Vector 169 Occ=0.000000D+00 E= 7.738842D-01
MO Center= -6.1D-01, 1.7D-01, 1.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 20.517769 8 C s 10 -13.726696 1 C s
159 -13.661057 6 C s 160 -13.069682 6 C px
39 9.683654 2 C s 190 9.511444 7 C py
304 8.185293 11 C s 218 -7.726554 8 C px
189 -7.499607 7 C px 102 -7.222526 4 O px
Vector 170 Occ=0.000000D+00 E= 7.837959D-01
MO Center= -5.8D-01, 3.7D-01, 9.7D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 8.193853 7 C s 242 8.001776 9 C s
126 7.942689 5 C s 304 -7.462427 11 C s
271 -7.230362 10 C s 132 -5.250765 5 C py
276 -5.219864 10 C px 213 -5.169032 8 C s
190 -4.961299 7 C py 43 -3.891334 2 C s
Vector 171 Occ=0.000000D+00 E= 8.004836D-01
MO Center= 1.3D+00, 7.2D-01, 2.9D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 11.225930 5 C s 242 10.728138 9 C s
159 10.344108 6 C s 271 -8.450361 10 C s
304 -8.273948 11 C s 188 8.164120 7 C s
155 -8.011082 6 C s 184 7.872685 7 C s
217 -7.261695 8 C s 39 6.796961 2 C s
Vector 172 Occ=0.000000D+00 E= 8.029590D-01
MO Center= 1.1D+00, 3.0D-01, 1.6D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -9.998996 6 C s 126 9.305803 5 C s
271 -7.698195 10 C s 14 -5.892979 1 C s
188 5.354919 7 C s 247 -5.134792 9 C px
184 5.085441 7 C s 304 -4.696969 11 C s
213 -4.600296 8 C s 300 4.621347 11 C s
Vector 173 Occ=0.000000D+00 E= 8.233825D-01
MO Center= 6.4D-01, 5.9D-01, 2.1D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 17.663805 8 C s 126 13.144637 5 C s
159 -10.361321 6 C s 160 -10.400647 6 C px
101 -9.483623 4 O s 39 8.245670 2 C s
189 -7.976073 7 C px 271 -7.053255 10 C s
10 -6.510379 1 C s 14 -6.408768 1 C s
Vector 174 Occ=0.000000D+00 E= 8.413299D-01
MO Center= -5.2D-01, 1.2D-01, 7.1D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -9.349948 10 C s 101 9.120957 4 O s
217 8.080999 8 C s 39 -5.903433 2 C s
160 -5.311134 6 C px 10 5.011591 1 C s
43 -4.378605 2 C s 185 4.050918 7 C px
41 4.024739 2 C py 127 3.934214 5 C px
Vector 175 Occ=0.000000D+00 E= 8.608997D-01
MO Center= -1.1D+00, 1.0D-01, 3.3D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.426556 2 C s 14 -6.326699 1 C s
188 3.876927 7 C s 300 -3.888407 11 C s
10 3.822827 1 C s 242 -3.587166 9 C s
271 3.488819 10 C s 450 -2.894270 21 H s
301 -2.853867 11 C px 304 -2.799998 11 C s
Vector 176 Occ=0.000000D+00 E= 8.658029D-01
MO Center= -2.1D-01, -2.2D-01, 1.5D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 14.741343 8 C s 188 12.826143 7 C s
304 -10.820191 11 C s 160 -9.152699 6 C px
362 9.044435 13 O s 43 -8.940702 2 C s
39 -8.841942 2 C s 10 7.241951 1 C s
301 6.907302 11 C px 300 -5.238206 11 C s
Vector 177 Occ=0.000000D+00 E= 8.759354D-01
MO Center= -1.8D+00, -9.1D-03, -7.8D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.063260 2 C s 14 -5.906157 1 C s
101 -5.909836 4 O s 10 5.755738 1 C s
450 5.656653 21 H s 362 -5.004712 13 O s
131 4.979397 5 C px 40 3.524395 2 C px
104 3.478866 4 O pz 130 -2.871697 5 C s
Vector 178 Occ=0.000000D+00 E= 8.887378D-01
MO Center= -1.1D+00, 3.3D-01, -4.7D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 8.262668 5 C py 272 -8.297475 10 C px
217 7.072843 8 C s 155 -6.776998 6 C s
242 5.381864 9 C s 159 -4.910219 6 C s
160 -4.254667 6 C px 304 3.877252 11 C s
184 3.842634 7 C s 190 3.806772 7 C py
Vector 179 Occ=0.000000D+00 E= 8.923342D-01
MO Center= 4.4D-01, -4.5D-01, 2.4D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.362838 6 C s 217 -4.900333 8 C s
14 4.551372 1 C s 128 -3.862995 5 C py
271 3.828271 10 C s 304 -3.838876 11 C s
159 3.769449 6 C s 10 3.585880 1 C s
126 -3.487583 5 C s 160 3.444635 6 C px
Vector 180 Occ=0.000000D+00 E= 8.991548D-01
MO Center= 6.4D-01, 2.6D-01, 1.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 13.969801 10 C s 155 -8.017020 6 C s
300 -7.756188 11 C s 126 5.708352 5 C s
242 -5.628903 9 C s 243 5.236263 9 C px
273 -4.880789 10 C py 301 -4.683527 11 C px
131 -4.356590 5 C px 186 -4.008207 7 C py
Vector 181 Occ=0.000000D+00 E= 9.381700D-01
MO Center= 1.9D-01, 2.2D-01, 1.7D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 10.772656 8 C s 271 8.947693 10 C s
155 -7.737085 6 C s 14 7.668294 1 C s
43 -6.767157 2 C s 39 -6.428731 2 C s
188 5.935928 7 C s 160 -5.802342 6 C px
128 5.578104 5 C py 101 5.323687 4 O s
Vector 182 Occ=0.000000D+00 E= 9.559833D-01
MO Center= -8.2D-01, -8.7D-02, 5.6D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.549920 8 C s 101 -5.645456 4 O s
188 5.487856 7 C s 160 -5.255757 6 C px
131 5.096099 5 C px 242 4.466813 9 C s
272 -4.479827 10 C px 43 4.405784 2 C s
130 -3.617947 5 C s 276 -3.585770 10 C px
Vector 183 Occ=0.000000D+00 E= 9.607765D-01
MO Center= 3.9D-01, 3.0D-01, 4.3D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.737796 4 O s 242 -5.324154 9 C s
272 5.212578 10 C px 128 -5.160800 5 C py
243 5.172607 9 C px 156 -4.989439 6 C px
14 4.772112 1 C s 214 -4.577964 8 C px
304 -4.482002 11 C s 127 4.222413 5 C px
Vector 184 Occ=0.000000D+00 E= 9.678026D-01
MO Center= -4.6D-01, 5.7D-01, 2.6D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.672344 5 C s 273 -7.626009 10 C py
127 6.781459 5 C px 271 -6.487265 10 C s
128 -5.142373 5 C py 272 4.900022 10 C px
188 4.284265 7 C s 362 -4.162664 13 O s
304 -3.544367 11 C s 450 3.261378 21 H s
Vector 185 Occ=0.000000D+00 E= 9.824723D-01
MO Center= 8.4D-01, 1.8D-01, 2.3D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.229812 9 C s 126 -5.596613 5 C s
272 -5.258560 10 C px 213 -4.198266 8 C s
188 -4.163850 7 C s 243 -3.779058 9 C px
217 -3.672318 8 C s 101 3.429382 4 O s
304 3.339242 11 C s 302 -3.025633 11 C py
Vector 186 Occ=0.000000D+00 E= 9.859402D-01
MO Center= -4.1D-01, 7.0D-01, 7.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 11.525312 5 C s 43 -7.300824 2 C s
242 -6.869566 9 C s 272 6.264412 10 C px
14 6.124610 1 C s 128 -5.750243 5 C py
271 -5.552027 10 C s 156 -4.772209 6 C px
217 4.697877 8 C s 160 -4.188000 6 C px
Vector 187 Occ=0.000000D+00 E= 1.014251D+00
MO Center= 1.3D-01, -4.7D-01, 1.7D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 11.058390 10 C px 128 -6.860697 5 C py
188 6.750105 7 C s 301 -6.503392 11 C px
126 6.444990 5 C s 101 -6.131069 4 O s
243 5.574707 9 C px 362 -5.585355 13 O s
242 -5.464381 9 C s 304 -5.171032 11 C s
Vector 188 Occ=0.000000D+00 E= 1.026352D+00
MO Center= -1.1D+00, -4.4D-02, 2.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.671098 2 C s 14 -7.662095 1 C s
39 5.178696 2 C s 300 4.875529 11 C s
159 4.100221 6 C s 217 -4.061293 8 C s
10 -3.973060 1 C s 101 -3.922104 4 O s
304 -3.907347 11 C s 190 -3.864846 7 C py
Vector 189 Occ=0.000000D+00 E= 1.028121D+00
MO Center= 2.7D-01, 8.2D-02, 1.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.964784 7 C s 242 4.954836 9 C s
213 -4.448466 8 C s 214 3.611686 8 C px
271 -3.589416 10 C s 155 -3.361091 6 C s
300 3.292881 11 C s 243 -3.260809 9 C px
126 -3.202526 5 C s 186 -2.888137 7 C py
Vector 190 Occ=0.000000D+00 E= 1.033576D+00
MO Center= -9.4D-02, -2.6D-01, 4.3D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 13.826462 10 C s 184 -10.745652 7 C s
213 7.771645 8 C s 155 7.317046 6 C s
126 -6.660262 5 C s 300 -6.442555 11 C s
242 -6.345002 9 C s 43 -6.109153 2 C s
304 -5.530004 11 C s 186 5.333028 7 C py
Vector 191 Occ=0.000000D+00 E= 1.037080D+00
MO Center= -1.9D-01, 3.2D-01, -8.7D-03, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 11.967674 5 C s 272 9.365904 10 C px
128 -8.200668 5 C py 273 -7.583282 10 C py
242 -6.279021 9 C s 271 -5.534465 10 C s
155 5.004680 6 C s 184 -3.745091 7 C s
301 -3.335934 11 C px 244 3.127615 9 C py
Vector 192 Occ=0.000000D+00 E= 1.063720D+00
MO Center= 6.7D-01, 2.8D-01, 4.2D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.088834 5 C s 39 3.353274 2 C s
155 -2.703679 6 C s 97 -2.530588 4 O s
131 2.173636 5 C px 273 -1.901023 10 C py
129 -1.812559 5 C pz 158 1.660981 6 C pz
271 -1.616051 10 C s 157 1.546792 6 C py
Vector 193 Occ=0.000000D+00 E= 1.066763D+00
MO Center= 8.3D-01, -6.1D-01, 7.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 5.331395 10 C s 300 -5.008717 11 C s
101 -4.442162 4 O s 217 3.925644 8 C s
126 3.895489 5 C s 333 2.737801 12 O s
188 2.480163 7 C s 243 2.374945 9 C px
362 2.233357 13 O s 242 -2.099731 9 C s
Vector 194 Occ=0.000000D+00 E= 1.080486D+00
MO Center= -7.6D-01, -1.5D-01, 1.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 5.842012 5 C px 213 3.761221 8 C s
272 -3.416610 10 C px 155 3.086313 6 C s
44 2.969480 2 C px 271 -2.929960 10 C s
160 -2.737351 6 C px 39 2.617213 2 C s
217 2.596037 8 C s 159 -2.575660 6 C s
Vector 195 Occ=0.000000D+00 E= 1.089869D+00
MO Center= 6.3D-01, 1.6D-01, 2.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -7.644696 2 C s 14 7.400399 1 C s
271 -6.104910 10 C s 217 4.691002 8 C s
304 -4.568320 11 C s 126 4.271928 5 C s
300 4.244154 11 C s 44 3.919516 2 C px
242 3.759947 9 C s 358 -3.603737 13 O s
Vector 196 Occ=0.000000D+00 E= 1.094232D+00
MO Center= 4.1D-01, -7.3D-01, 1.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -13.107731 9 C s 217 12.781023 8 C s
300 9.585403 11 C s 159 -9.534998 6 C s
272 7.533150 10 C px 160 -6.267438 6 C px
189 -5.908370 7 C px 14 -5.804189 1 C s
273 5.037175 10 C py 219 4.707624 8 C py
Vector 197 Occ=0.000000D+00 E= 1.101775D+00
MO Center= 3.7D-01, 6.8D-01, -1.6D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.435388 5 C s 155 -8.911713 6 C s
184 7.257453 7 C s 271 -6.189722 10 C s
213 -5.917396 8 C s 43 -5.463146 2 C s
14 5.241088 1 C s 217 4.219679 8 C s
127 3.581379 5 C px 273 -3.546883 10 C py
Vector 198 Occ=0.000000D+00 E= 1.110403D+00
MO Center= -3.5D-01, 7.3D-01, -2.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.199638 5 C s 271 -4.898132 10 C s
72 -4.649203 3 O s 217 -4.414065 8 C s
159 3.493782 6 C s 14 3.247958 1 C s
189 2.895179 7 C px 44 2.849646 2 C px
184 2.822639 7 C s 41 2.350428 2 C py
Vector 199 Occ=0.000000D+00 E= 1.117812D+00
MO Center= -1.1D+00, 6.7D-01, -4.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.066842 5 C s 273 -5.721236 10 C py
217 -5.179292 8 C s 127 5.138902 5 C px
159 4.784535 6 C s 304 -4.525312 11 C s
72 4.398961 3 O s 300 -3.664640 11 C s
39 -3.598155 2 C s 188 3.609794 7 C s
Vector 200 Occ=0.000000D+00 E= 1.121929D+00
MO Center= 5.5D-02, 4.1D-01, 1.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.833736 5 C s 273 -9.169264 10 C py
127 8.651787 5 C px 271 -8.672187 10 C s
43 -8.103299 2 C s 300 -7.832788 11 C s
14 6.740625 1 C s 155 -6.623915 6 C s
157 4.305105 6 C py 362 -3.024037 13 O s
Vector 201 Occ=0.000000D+00 E= 1.134845D+00
MO Center= -1.5D-01, 1.9D-01, 5.2D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -22.613984 9 C s 213 21.578680 8 C s
184 -19.765662 7 C s 155 18.358214 6 C s
271 14.551387 10 C s 126 -10.778207 5 C s
214 -10.295449 8 C px 186 8.579345 7 C py
244 -8.532710 9 C py 127 -8.231305 5 C px
Vector 202 Occ=0.000000D+00 E= 1.143342D+00
MO Center= -6.5D-01, 9.8D-01, -3.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 10.618884 7 C s 155 -8.598712 6 C s
126 6.907614 5 C s 213 -6.819074 8 C s
10 -6.572791 1 C s 242 6.121755 9 C s
271 -6.131817 10 C s 188 4.860750 7 C s
214 4.171174 8 C px 43 4.136412 2 C s
Vector 203 Occ=0.000000D+00 E= 1.146694D+00
MO Center= -6.9D-02, -1.2D+00, -7.6D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -13.654121 9 C s 155 13.127329 6 C s
184 -13.086533 7 C s 213 13.114579 8 C s
214 -6.147614 8 C px 271 6.161810 10 C s
186 5.714478 7 C py 272 5.727863 10 C px
126 -5.088278 5 C s 244 -4.461813 9 C py
Vector 204 Occ=0.000000D+00 E= 1.152067D+00
MO Center= -2.4D-01, -8.0D-01, 6.0D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 9.731127 13 O s 304 8.798642 11 C s
217 8.370817 8 C s 159 -8.076384 6 C s
126 -6.341969 5 C s 271 6.135322 10 C s
272 -5.246977 10 C px 188 -4.874240 7 C s
184 -4.735355 7 C s 128 4.338488 5 C py
Vector 205 Occ=0.000000D+00 E= 1.164383D+00
MO Center= 3.3D-01, -2.9D-01, -1.3D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 13.404401 11 C s 155 -9.950456 6 C s
213 -9.850606 8 C s 271 -7.985569 10 C s
242 6.335266 9 C s 126 5.149216 5 C s
214 4.825795 8 C px 358 -4.849629 13 O s
43 4.799333 2 C s 184 4.687664 7 C s
Vector 206 Occ=0.000000D+00 E= 1.172782D+00
MO Center= -1.4D+00, 5.1D-01, -1.5D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.016091 5 C s 242 11.212887 9 C s
213 -9.823839 8 C s 155 -9.431659 6 C s
217 7.551048 8 C s 39 5.529684 2 C s
271 -5.242478 10 C s 160 -5.142296 6 C px
244 4.823456 9 C py 159 -4.513244 6 C s
Vector 207 Occ=0.000000D+00 E= 1.176584D+00
MO Center= 2.0D-01, -1.7D+00, -1.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 9.626926 6 C s 184 -7.107990 7 C s
213 6.541294 8 C s 271 6.572527 10 C s
333 -6.217232 12 O s 305 5.315959 11 C px
242 -5.256270 9 C s 217 5.110115 8 C s
362 4.856033 13 O s 159 -3.996522 6 C s
Vector 208 Occ=0.000000D+00 E= 1.191175D+00
MO Center= -4.5D-01, -4.8D-01, -1.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 14.370494 6 C s 126 -11.942019 5 C s
213 11.163322 8 C s 242 -11.159763 9 C s
184 -10.654421 7 C s 271 9.509107 10 C s
157 -6.364506 6 C py 186 6.087801 7 C py
188 -6.036428 7 C s 214 -4.866336 8 C px
Vector 209 Occ=0.000000D+00 E= 1.197899D+00
MO Center= 3.6D-01, -9.7D-01, -2.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 22.566709 9 C s 155 -20.508455 6 C s
184 17.831146 7 C s 271 -15.785505 10 C s
213 -12.765448 8 C s 126 9.848427 5 C s
127 8.610202 5 C px 272 -8.615928 10 C px
243 -7.755487 9 C px 304 7.493456 11 C s
Vector 210 Occ=0.000000D+00 E= 1.201478D+00
MO Center= 7.4D-01, -2.3D-01, 7.0D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 7.258408 8 C s 271 -5.179209 10 C s
156 -3.719216 6 C px 184 3.485879 7 C s
215 -3.214285 8 C py 238 -3.213412 9 C s
243 -3.016007 9 C px 242 2.560013 9 C s
450 -2.521340 21 H s 39 -2.300048 2 C s
Vector 211 Occ=0.000000D+00 E= 1.208909D+00
MO Center= 2.7D-02, -2.6D-01, -8.7D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 12.322173 9 C s 155 -11.059346 6 C s
272 -6.779404 10 C px 271 6.034655 10 C s
128 5.528205 5 C py 304 5.114970 11 C s
39 4.653011 2 C s 126 4.337575 5 C s
14 4.251452 1 C s 43 -3.881607 2 C s
Vector 212 Occ=0.000000D+00 E= 1.222633D+00
MO Center= -1.5D+00, 7.4D-01, -2.6D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.225809 1 C s 43 -12.945683 2 C s
217 8.398005 8 C s 184 5.622488 7 C s
271 -5.555952 10 C s 159 -4.490850 6 C s
68 -4.396536 3 O s 10 4.362934 1 C s
39 4.354176 2 C s 128 -4.319269 5 C py
Vector 213 Occ=0.000000D+00 E= 1.227965D+00
MO Center= 6.1D-01, 5.0D-01, 1.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 25.252588 5 C s 213 -24.570955 8 C s
184 19.913445 7 C s 273 -11.235111 10 C py
242 10.230079 9 C s 271 -10.246992 10 C s
214 9.026361 8 C px 186 -8.796305 7 C py
244 8.402911 9 C py 155 -7.319330 6 C s
Vector 214 Occ=0.000000D+00 E= 1.237453D+00
MO Center= -1.0D+00, 7.6D-01, 6.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 19.783662 5 C s 213 -16.470009 8 C s
271 -14.010217 10 C s 242 13.152923 9 C s
155 -10.072708 6 C s 184 10.031729 7 C s
14 6.805152 1 C s 273 -6.734084 10 C py
127 6.692965 5 C px 214 6.136827 8 C px
Vector 215 Occ=0.000000D+00 E= 1.238116D+00
MO Center= 7.6D-02, 4.6D-02, -7.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 19.766928 10 C s 184 -16.542297 7 C s
155 13.949312 6 C s 213 9.896616 8 C s
300 -9.445445 11 C s 242 -8.077399 9 C s
14 7.762836 1 C s 126 -7.346909 5 C s
185 5.847984 7 C px 217 5.745970 8 C s
Vector 216 Occ=0.000000D+00 E= 1.253823D+00
MO Center= -2.1D-01, 3.3D-01, -1.3D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 17.587830 5 C s 273 -14.317071 10 C py
300 -11.977434 11 C s 155 -10.997317 6 C s
213 -9.300899 8 C s 127 8.992522 5 C px
184 8.417383 7 C s 242 8.288340 9 C s
271 -8.078937 10 C s 39 -7.448877 2 C s
Vector 217 Occ=0.000000D+00 E= 1.271092D+00
MO Center= -3.1D-01, 1.1D-02, 3.0D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -5.820531 8 C s 213 5.581357 8 C s
126 4.858485 5 C s 159 4.531512 6 C s
450 -4.352954 21 H s 156 -3.850947 6 C px
128 -3.706476 5 C py 185 -3.246366 7 C px
304 -3.171493 11 C s 10 -3.086018 1 C s
Vector 218 Occ=0.000000D+00 E= 1.275098D+00
MO Center= 4.0D-01, 5.7D-01, 1.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 11.193407 7 C s 155 -7.873226 6 C s
14 7.035986 1 C s 271 -7.059763 10 C s
188 -6.348466 7 C s 10 6.011641 1 C s
156 -4.961465 6 C px 304 4.506118 11 C s
126 -4.398328 5 C s 217 -4.346183 8 C s
Vector 219 Occ=0.000000D+00 E= 1.288015D+00
MO Center= 2.7D-01, 5.0D-01, -7.2D-03, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.515461 1 C s 242 7.816267 9 C s
44 5.091409 2 C px 43 -5.002073 2 C s
217 -4.975476 8 C s 155 -4.619528 6 C s
215 4.618389 8 C py 185 -4.011944 7 C px
159 3.494290 6 C s 127 3.260211 5 C px
Vector 220 Occ=0.000000D+00 E= 1.300004D+00
MO Center= 8.0D-02, -4.2D-01, 8.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 14.353268 7 C s 304 -12.126319 11 C s
271 11.464496 10 C s 184 -9.044805 7 C s
277 -6.921399 10 C py 128 6.784127 5 C py
213 6.478292 8 C s 219 -5.646208 8 C py
246 -5.656253 9 C s 97 -5.417734 4 O s
Vector 221 Occ=0.000000D+00 E= 1.305733D+00
MO Center= 8.1D-01, 3.7D-01, 8.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.467093 5 C s 271 -9.505757 10 C s
39 -7.818482 2 C s 213 -7.722640 8 C s
215 7.431524 8 C py 244 6.977044 9 C py
242 6.277588 9 C s 188 6.182008 7 C s
272 5.583751 10 C px 185 -5.544263 7 C px
Vector 222 Occ=0.000000D+00 E= 1.320293D+00
MO Center= 6.4D-01, -5.0D-01, 1.4D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 19.406347 5 C s 271 -15.450689 10 C s
300 -14.828866 11 C s 217 -9.681577 8 C s
242 9.580596 9 C s 159 9.324467 6 C s
273 -7.827477 10 C py 14 -7.007333 1 C s
188 6.255660 7 C s 329 5.899291 12 O s
Vector 223 Occ=0.000000D+00 E= 1.325925D+00
MO Center= 6.0D-01, 4.3D-01, 2.1D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 16.303123 5 C s 271 -6.743148 10 C s
217 -6.454269 8 C s 128 -5.045881 5 C py
10 -4.535159 1 C s 101 -4.471807 4 O s
159 4.370525 6 C s 329 -3.986616 12 O s
122 -3.759375 5 C s 242 -3.740543 9 C s
Vector 224 Occ=0.000000D+00 E= 1.336286D+00
MO Center= 9.1D-01, 6.7D-01, 2.9D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.733045 6 C s 184 -10.412217 7 C s
213 8.028209 8 C s 43 -6.893603 2 C s
14 6.542080 1 C s 39 -5.259593 2 C s
127 -4.790737 5 C px 128 -4.492629 5 C py
186 4.013704 7 C py 157 -3.345822 6 C py
Vector 225 Occ=0.000000D+00 E= 1.340904D+00
MO Center= 5.5D-02, 3.3D-01, 2.0D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -18.638109 10 C s 126 17.612975 5 C s
184 15.912530 7 C s 127 15.784510 5 C px
155 -12.561005 6 C s 273 -12.543760 10 C py
213 -12.054294 8 C s 39 8.388854 2 C s
97 7.828134 4 O s 156 -7.336794 6 C px
Vector 226 Occ=0.000000D+00 E= 1.355511D+00
MO Center= -9.4D-01, 6.0D-01, -2.7D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 8.045172 10 C s 39 -5.232516 2 C s
304 -5.006169 11 C s 127 -4.039105 5 C px
131 -4.016071 5 C px 159 4.008929 6 C s
217 -3.833703 8 C s 126 -3.398483 5 C s
188 3.263939 7 C s 215 3.221769 8 C py
Vector 227 Occ=0.000000D+00 E= 1.358998D+00
MO Center= 9.6D-01, 5.3D-01, 1.6D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.410649 7 C s 188 -4.962174 7 C s
156 -4.537279 6 C px 304 4.322929 11 C s
213 4.172456 8 C s 242 -4.123423 9 C s
217 -3.957039 8 C s 97 -3.852908 4 O s
244 -3.621721 9 C py 157 -2.981202 6 C py
Vector 228 Occ=0.000000D+00 E= 1.366726D+00
MO Center= 1.2D+00, 5.2D-01, 3.2D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 11.572758 8 C s 242 -11.578772 9 C s
155 -7.232741 6 C s 14 -5.979512 1 C s
10 -5.179332 1 C s 43 4.883242 2 C s
244 -4.838373 9 C py 300 4.717769 11 C s
39 -4.256021 2 C s 101 3.939158 4 O s
Vector 229 Occ=0.000000D+00 E= 1.374451D+00
MO Center= 7.2D-01, 4.9D-01, 1.3D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 10.554508 10 C s 155 -6.587425 6 C s
39 4.914631 2 C s 300 -4.930583 11 C s
156 -4.455228 6 C px 185 -4.170223 7 C px
217 -3.680970 8 C s 184 3.605806 7 C s
242 -3.581781 9 C s 101 -3.223799 4 O s
Vector 230 Occ=0.000000D+00 E= 1.385052D+00
MO Center= 7.7D-01, 7.9D-02, 1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 10.527122 7 C s 215 10.043297 8 C py
185 -9.758454 7 C px 213 -9.797621 8 C s
156 -9.473049 6 C px 244 8.398920 9 C py
273 -8.396356 10 C py 242 8.152253 9 C s
217 -7.609414 8 C s 128 -6.629854 5 C py
Vector 231 Occ=0.000000D+00 E= 1.401368D+00
MO Center= 4.4D-01, 1.8D-01, 1.3D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 19.567445 10 C s 242 -14.836171 9 C s
155 -12.668722 6 C s 126 7.651647 5 C s
217 -6.654607 8 C s 243 6.543272 9 C px
273 6.527833 10 C py 101 -5.456122 4 O s
128 5.381751 5 C py 188 -5.172968 7 C s
Vector 232 Occ=0.000000D+00 E= 1.409691D+00
MO Center= 1.5D-01, -1.8D-02, 1.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.983811 7 C s 39 -7.350030 2 C s
128 -4.580087 5 C py 272 4.283272 10 C px
188 -4.181327 7 C s 271 4.171427 10 C s
14 4.076332 1 C s 248 3.574732 9 C py
97 -3.254722 4 O s 180 -3.255271 7 C s
Vector 233 Occ=0.000000D+00 E= 1.417934D+00
MO Center= -6.0D-01, 9.5D-01, -3.9D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 12.313944 8 C s 155 12.025008 6 C s
242 -10.892922 9 C s 39 8.973175 2 C s
184 -6.224894 7 C s 186 6.189799 7 C py
128 -5.951024 5 C py 272 5.512394 10 C px
157 -5.193291 6 C py 43 -5.135864 2 C s
Vector 234 Occ=0.000000D+00 E= 1.424991D+00
MO Center= 1.4D-01, -9.4D-03, 5.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 13.469724 8 C s 126 12.077072 5 C s
242 -11.643186 9 C s 184 -10.743614 7 C s
214 -5.692187 8 C px 272 3.790237 10 C px
39 -3.485383 2 C s 186 3.490027 7 C py
273 -3.485954 10 C py 127 3.332754 5 C px
Vector 235 Occ=0.000000D+00 E= 1.431503D+00
MO Center= -1.3D+00, 7.0D-01, -4.3D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 6.678416 10 C s 272 6.274250 10 C px
10 -5.823750 1 C s 213 -5.766261 8 C s
14 -5.176648 1 C s 243 3.768181 9 C px
358 -3.547915 13 O s 126 -3.484134 5 C s
301 -3.309597 11 C px 6 3.160855 1 C s
Vector 236 Occ=0.000000D+00 E= 1.434278D+00
MO Center= -1.5D+00, 5.1D-01, 2.5D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 9.937411 8 C s 184 -8.895725 7 C s
271 -7.037960 10 C s 273 -5.794139 10 C py
217 -5.653706 8 C s 127 4.947236 5 C px
128 -4.838413 5 C py 97 4.361096 4 O s
215 4.169746 8 C py 186 4.130715 7 C py
Vector 237 Occ=0.000000D+00 E= 1.443491D+00
MO Center= 8.0D-01, 4.4D-01, 1.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.451233 6 C s 184 -7.348838 7 C s
218 -5.846785 8 C px 242 -5.722249 9 C s
185 5.377713 7 C px 43 -5.313007 2 C s
156 5.285399 6 C px 14 4.149687 1 C s
213 -4.048873 8 C s 215 -3.624598 8 C py
Vector 238 Occ=0.000000D+00 E= 1.451781D+00
MO Center= -5.1D-01, 2.6D-01, 2.0D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 11.796910 8 C s 242 -10.231092 9 C s
39 -8.070002 2 C s 300 -7.798707 11 C s
14 7.731924 1 C s 43 -7.723513 2 C s
271 6.904007 10 C s 159 -6.689228 6 C s
272 6.641938 10 C px 213 6.530854 8 C s
Vector 239 Occ=0.000000D+00 E= 1.457723D+00
MO Center= -1.2D+00, 7.2D-01, 5.6D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.770479 2 C s 43 7.499602 2 C s
242 -6.941385 9 C s 14 -6.193944 1 C s
272 5.304056 10 C px 300 -5.233935 11 C s
10 -4.932996 1 C s 127 4.227704 5 C px
128 -3.888517 5 C py 68 3.653604 3 O s
Vector 240 Occ=0.000000D+00 E= 1.469212D+00
MO Center= -1.6D+00, 7.8D-01, -8.9D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 6.767465 10 C s 68 6.355792 3 O s
40 -4.400475 2 C px 6 -4.291860 1 C s
10 3.946093 1 C s 304 3.942309 11 C s
215 -3.860018 8 C py 242 -3.727384 9 C s
126 3.644591 5 C s 29 -3.501864 1 C dzz
Vector 241 Occ=0.000000D+00 E= 1.482741D+00
MO Center= 2.3D-01, 3.7D-01, 1.7D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -7.502868 9 C s 128 7.157438 5 C py
271 6.768437 10 C s 39 6.068404 2 C s
184 6.030699 7 C s 126 5.579782 5 C s
215 -5.246269 8 C py 156 4.693013 6 C px
157 4.459557 6 C py 185 4.309731 7 C px
Vector 242 Occ=0.000000D+00 E= 1.517193D+00
MO Center= 4.4D-01, 5.9D-01, 2.6D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 28.871064 5 C s 271 -25.240002 10 C s
155 -23.291023 6 C s 242 14.265930 9 C s
184 12.471749 7 C s 213 -10.391604 8 C s
304 -8.877835 11 C s 159 8.539455 6 C s
188 8.506627 7 C s 190 -7.696402 7 C py
Vector 243 Occ=0.000000D+00 E= 1.520334D+00
MO Center= -4.5D-03, 8.7D-01, -2.8D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 16.132986 5 C s 271 -13.624311 10 C s
39 12.100354 2 C s 300 11.525152 11 C s
155 -10.750253 6 C s 14 -9.702601 1 C s
184 8.132896 7 C s 242 8.067817 9 C s
101 -7.598390 4 O s 43 6.472161 2 C s
Vector 244 Occ=0.000000D+00 E= 1.523798D+00
MO Center= 9.7D-01, 1.1D+00, 3.1D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 10.718483 7 C s 213 -9.726589 8 C s
155 -7.994393 6 C s 272 6.372741 10 C px
43 -5.789690 2 C s 126 4.796406 5 C s
128 -4.798774 5 C py 304 4.044572 11 C s
131 -3.723694 5 C px 190 3.574774 7 C py
Vector 245 Occ=0.000000D+00 E= 1.544657D+00
MO Center= 3.2D-01, -3.9D-01, 7.4D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 20.011022 5 C s 271 -12.758316 10 C s
300 9.725831 11 C s 273 -7.896667 10 C py
128 -7.406152 5 C py 362 -6.736685 13 O s
272 6.618189 10 C px 301 -5.521565 11 C px
329 5.466455 12 O s 242 5.264123 9 C s
Vector 246 Occ=0.000000D+00 E= 1.554099D+00
MO Center= -1.9D-01, -2.6D-02, -1.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 20.853055 5 C s 271 -19.037073 10 C s
242 16.447182 9 C s 155 -11.924197 6 C s
213 -11.827269 8 C s 127 11.023851 5 C px
184 10.821595 7 C s 273 -10.862256 10 C py
10 8.625289 1 C s 157 4.876496 6 C py
Vector 247 Occ=0.000000D+00 E= 1.560989D+00
MO Center= 2.1D-02, 7.0D-01, 4.9D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 11.127034 5 C s 188 9.515418 7 C s
271 -9.415371 10 C s 272 9.327485 10 C px
304 -7.902965 11 C s 10 -7.474221 1 C s
39 7.222495 2 C s 14 -6.964829 1 C s
128 -6.455152 5 C py 184 -5.836976 7 C s
Vector 248 Occ=0.000000D+00 E= 1.564401D+00
MO Center= -1.3D+00, 3.9D-01, 4.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.950225 1 C s 43 -10.678346 2 C s
217 9.776291 8 C s 155 9.709718 6 C s
272 7.844032 10 C px 128 -7.443655 5 C py
159 -6.268587 6 C s 160 -5.815232 6 C px
131 4.159887 5 C px 218 -4.023020 8 C px
Vector 249 Occ=0.000000D+00 E= 1.587546D+00
MO Center= 5.0D-01, -4.0D-01, 1.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 16.111220 9 C s 217 15.760640 8 C s
213 -11.572637 8 C s 159 -11.047667 6 C s
273 10.972423 10 C py 160 -9.786794 6 C px
184 8.925988 7 C s 128 7.516914 5 C py
14 -7.306960 1 C s 272 -7.244250 10 C px
Vector 250 Occ=0.000000D+00 E= 1.605861D+00
MO Center= -1.1D+00, 9.0D-02, 6.6D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 13.388950 10 C px 128 -11.734347 5 C py
126 10.671073 5 C s 14 -7.859616 1 C s
39 -7.882559 2 C s 242 -7.675204 9 C s
273 -7.305919 10 C py 271 -6.832486 10 C s
243 6.259703 9 C px 217 -6.165768 8 C s
Vector 251 Occ=0.000000D+00 E= 1.633581D+00
MO Center= -5.2D-01, -3.8D-01, -1.6D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 18.420655 6 C s 126 -15.006024 5 C s
184 -13.127769 7 C s 242 -12.876249 9 C s
213 10.974572 8 C s 271 8.878744 10 C s
127 -8.287056 5 C px 10 8.174405 1 C s
97 -7.634587 4 O s 272 6.561066 10 C px
Vector 252 Occ=0.000000D+00 E= 1.646209D+00
MO Center= 3.8D-01, -8.8D-01, -1.2D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -5.733140 10 C s 10 5.241224 1 C s
300 4.916285 11 C s 329 3.238605 12 O s
213 -3.072454 8 C s 101 -2.998039 4 O s
40 2.926970 2 C px 97 -2.831599 4 O s
242 2.828546 9 C s 14 -2.807806 1 C s
Vector 253 Occ=0.000000D+00 E= 1.657207D+00
MO Center= 8.8D-01, -9.6D-01, -6.3D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 9.865603 10 C px 128 -8.087649 5 C py
271 7.984013 10 C s 242 -7.892777 9 C s
243 7.207449 9 C px 155 6.084614 6 C s
300 -5.424446 11 C s 126 -5.096501 5 C s
157 -4.872166 6 C py 39 -4.723464 2 C s
Vector 254 Occ=0.000000D+00 E= 1.675826D+00
MO Center= 6.1D-01, 4.2D-01, 1.6D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 11.611118 5 C s 271 -9.596597 10 C s
272 7.080369 10 C px 302 5.032116 11 C py
128 -4.994258 5 C py 39 3.835213 2 C s
101 -3.321283 4 O s 10 -3.276617 1 C s
242 -3.290816 9 C s 329 2.914386 12 O s
Vector 255 Occ=0.000000D+00 E= 1.693013D+00
MO Center= 7.0D-01, 5.1D-01, 2.6D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
273 7.585572 10 C py 126 -6.087279 5 C s
271 5.956611 10 C s 14 -5.472675 1 C s
128 5.382191 5 C py 43 5.119750 2 C s
127 -5.143148 5 C px 156 4.686301 6 C px
300 4.115476 11 C s 213 3.060556 8 C s
Vector 256 Occ=0.000000D+00 E= 1.712551D+00
MO Center= -9.9D-01, 4.5D-01, -6.6D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.825193 2 C s 101 -6.897899 4 O s
10 -5.470221 1 C s 126 5.185377 5 C s
304 -4.762435 11 C s 35 -4.731220 2 C s
6 4.590801 1 C s 188 4.279599 7 C s
127 -3.995398 5 C px 58 -3.734572 2 C dzz
Vector 257 Occ=0.000000D+00 E= 1.730635D+00
MO Center= -6.5D-01, 1.2D-01, 1.9D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 12.710242 5 C s 271 -9.219535 10 C s
217 6.913463 8 C s 184 6.750703 7 C s
155 -6.533266 6 C s 160 -6.128225 6 C px
242 5.651803 9 C s 39 5.586387 2 C s
188 5.150978 7 C s 213 -4.516989 8 C s
Vector 258 Occ=0.000000D+00 E= 1.770755D+00
MO Center= 6.6D-01, 6.0D-01, 2.1D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.080752 2 C s 127 -5.971075 5 C px
101 -4.929870 4 O s 273 4.858171 10 C py
97 -4.438600 4 O s 155 3.673016 6 C s
14 -3.544121 1 C s 43 3.418326 2 C s
300 3.064793 11 C s 439 2.794186 20 H s
Vector 259 Occ=0.000000D+00 E= 1.783639D+00
MO Center= -6.4D-01, -1.6D-01, -9.7D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 4.046827 10 C s 43 -3.034590 2 C s
155 2.794740 6 C s 128 2.179919 5 C py
10 2.125095 1 C s 169 -2.038379 6 C dxx
213 1.938217 8 C s 14 1.854609 1 C s
101 -1.841314 4 O s 304 -1.744448 11 C s
Vector 260 Occ=0.000000D+00 E= 1.828119D+00
MO Center= -9.7D-01, 6.9D-01, -3.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 5.690035 9 C s 272 -4.826717 10 C px
271 -3.668121 10 C s 128 3.516390 5 C py
39 -2.881168 2 C s 126 2.857478 5 C s
243 -2.713853 9 C px 14 2.541086 1 C s
43 -2.457347 2 C s 301 2.457318 11 C px
Vector 261 Occ=0.000000D+00 E= 1.854848D+00
MO Center= -2.8D-01, -1.0D+00, -1.9D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.608769 5 C s 155 -5.098288 6 C s
128 4.959834 5 C py 217 4.210058 8 C s
157 3.414856 6 C py 39 2.971967 2 C s
159 -2.932858 6 C s 300 2.875432 11 C s
14 -2.546685 1 C s 362 -2.542370 13 O s
Vector 262 Occ=0.000000D+00 E= 1.892211D+00
MO Center= -5.3D-01, -3.3D-01, -2.5D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 5.364864 8 C s 97 5.277992 4 O s
126 -4.960801 5 C s 160 -3.957502 6 C px
271 3.909374 10 C s 450 -3.734429 21 H s
188 3.524628 7 C s 362 3.498012 13 O s
300 -3.342143 11 C s 304 -3.010839 11 C s
Vector 263 Occ=0.000000D+00 E= 1.926890D+00
MO Center= 1.5D+00, 1.8D-01, 2.3D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 7.270540 10 C px 126 6.550086 5 C s
128 -6.122062 5 C py 273 -4.742982 10 C py
271 -4.578425 10 C s 185 -4.224824 7 C px
242 -4.074160 9 C s 156 -4.027060 6 C px
243 3.879908 9 C px 213 3.668896 8 C s
Vector 264 Occ=0.000000D+00 E= 1.955621D+00
MO Center= 7.5D-01, -3.4D-01, -7.0D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 5.109522 9 C s 215 3.555115 8 C py
273 -3.256212 10 C py 185 -3.206666 7 C px
228 3.004044 8 C dxy 244 2.402907 9 C py
155 -2.365884 6 C s 213 -2.364815 8 C s
314 -2.338442 11 C dxx 317 -2.320386 11 C dyy
Vector 265 Occ=0.000000D+00 E= 1.983041D+00
MO Center= 1.3D+00, -6.1D-01, 1.1D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 8.365593 9 C s 213 -5.834168 8 C s
271 -5.555201 10 C s 257 5.513236 9 C dxy
286 4.177778 10 C dxy 273 -3.586393 10 C py
228 3.326872 8 C dxy 244 3.175759 9 C py
126 3.157792 5 C s 127 2.716807 5 C px
Vector 266 Occ=0.000000D+00 E= 2.026014D+00
MO Center= 1.4D+00, 1.3D+00, 4.4D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 13.059988 7 C s 155 -10.397405 6 C s
213 -10.002250 8 C s 242 8.069594 9 C s
199 -5.971594 7 C dxy 170 -5.113469 6 C dxy
214 5.119655 8 C px 127 5.085724 5 C px
272 -4.819037 10 C px 156 -4.628341 6 C px
Vector 267 Occ=0.000000D+00 E= 2.039596D+00
MO Center= 1.8D+00, -1.8D-01, 1.3D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 4.830278 8 C s 213 3.636621 8 C s
286 3.249202 10 C dxy 256 -2.820264 9 C dxx
159 -2.671521 6 C s 230 2.323075 8 C dyy
257 2.233013 9 C dxy 244 -2.196904 9 C py
160 -2.111952 6 C px 170 -1.948017 6 C dxy
Vector 268 Occ=0.000000D+00 E= 2.044163D+00
MO Center= -1.2D+00, 8.4D-01, -2.4D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.347634 6 C s 128 -4.952199 5 C py
242 -4.584699 9 C s 213 3.990638 8 C s
272 3.653439 10 C px 126 -3.556838 5 C s
157 -3.152578 6 C py 217 -3.025536 8 C s
184 -2.923918 7 C s 304 -2.905793 11 C s
Vector 269 Occ=0.000000D+00 E= 2.075352D+00
MO Center= -9.9D-01, -1.1D-01, -2.2D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 2.285018 8 C s 285 2.224386 10 C dxx
271 2.211353 10 C s 242 -1.958548 9 C s
184 -1.862925 7 C s 143 -1.852216 5 C dyy
362 -1.717896 13 O s 256 -1.420012 9 C dxx
267 1.378823 10 C s 238 -1.366672 9 C s
Vector 270 Occ=0.000000D+00 E= 2.092338D+00
MO Center= 3.4D-01, -5.8D-01, 1.4D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 8.664050 6 C s 213 7.450531 8 C s
184 -7.334329 7 C s 242 -7.049740 9 C s
300 5.942221 11 C s 127 -5.191593 5 C px
272 4.503948 10 C px 288 4.516103 10 C dyy
238 -4.444914 9 C s 285 4.344652 10 C dxx
Vector 271 Occ=0.000000D+00 E= 2.124866D+00
MO Center= -1.1D+00, 1.8D-01, -3.3D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 5.952685 8 C s 97 4.936649 4 O s
160 -4.022981 6 C px 101 3.936139 4 O s
10 -3.291967 1 C s 159 -3.244281 6 C s
188 2.734028 7 C s 54 2.661172 2 C dxy
127 2.540082 5 C px 131 2.436435 5 C px
Vector 272 Occ=0.000000D+00 E= 2.162222D+00
MO Center= -3.3D-01, -5.8D-01, 1.5D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
273 4.714236 10 C py 271 4.611882 10 C s
128 4.520305 5 C py 288 4.104696 10 C dyy
439 3.879090 20 H s 127 -3.747595 5 C px
259 -3.713139 9 C dyy 97 3.203538 4 O s
140 -3.160367 5 C dxx 227 3.129557 8 C dxx
Vector 273 Occ=0.000000D+00 E= 2.203799D+00
MO Center= 2.9D-01, -1.8D+00, -1.4D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 3.364178 11 C s 273 2.954990 10 C py
97 2.933013 4 O s 131 -2.367696 5 C px
127 -2.277985 5 C px 140 -2.198874 5 C dxx
172 2.137384 6 C dyy 40 -2.094666 2 C px
288 2.067364 10 C dyy 122 -2.047406 5 C s
Vector 274 Occ=0.000000D+00 E= 2.208571D+00
MO Center= 4.6D-01, 3.8D-01, 3.0D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 5.659219 6 C s 180 -5.499992 7 C s
169 5.368688 6 C dxx 409 -5.375741 17 H s
201 -4.992849 7 C dyy 419 4.821653 18 H s
172 4.674434 6 C dyy 97 4.370961 4 O s
126 4.301560 5 C s 257 -4.311954 9 C dxy
Vector 275 Occ=0.000000D+00 E= 2.272247D+00
MO Center= 8.3D-01, 3.9D-01, 3.4D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 10.258669 8 C dxx 429 -9.130846 19 H s
209 7.626179 8 C s 439 6.501163 20 H s
259 -6.156846 9 C dyy 201 -5.713393 7 C dyy
238 -5.522475 9 C s 419 5.192845 18 H s
180 -5.133281 7 C s 213 -4.761862 8 C s
Vector 276 Occ=0.000000D+00 E= 2.293750D+00
MO Center= -6.0D-02, -2.5D-03, 2.1D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
419 -6.805095 18 H s 201 6.525833 7 C dyy
227 -6.051042 8 C dxx 180 5.544556 7 C s
43 5.476418 2 C s 429 5.205873 19 H s
209 -4.712519 8 C s 14 -4.553497 1 C s
199 4.567525 7 C dxy 217 -4.345197 8 C s
Vector 277 Occ=0.000000D+00 E= 2.377466D+00
MO Center= 4.8D-01, -2.9D-01, 2.5D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 10.665201 6 C dxy 419 -9.855443 18 H s
184 -9.291822 7 C s 199 9.281702 7 C dxy
409 8.735519 17 H s 227 -8.585751 8 C dxx
429 8.357570 19 H s 201 7.741548 7 C dyy
213 7.301033 8 C s 257 -7.143573 9 C dxy
Vector 278 Occ=0.000000D+00 E= 2.396668D+00
MO Center= -3.8D-01, -1.4D+00, 9.2D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 11.696754 13 O s 449 -6.232983 21 H s
97 -4.842735 4 O s 360 4.801942 13 O py
242 4.351051 9 C s 271 3.605521 10 C s
213 -3.202714 8 C s 439 3.193154 20 H s
333 -3.126590 12 O s 302 -3.089637 11 C py
Vector 279 Occ=0.000000D+00 E= 2.454565D+00
MO Center= -3.8D-01, -2.5D-01, 1.6D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.340049 5 C s 213 -7.522392 8 C s
184 7.452686 7 C s 170 -6.775786 6 C dxy
199 -5.720361 7 C dxy 419 5.489622 18 H s
155 -5.450741 6 C s 257 5.358189 9 C dxy
409 -5.060354 17 H s 429 -5.057659 19 H s
Vector 280 Occ=0.000000D+00 E= 2.476077D+00
MO Center= -1.4D-01, -8.8D-01, 1.3D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 5.878969 9 C dxy 286 5.765724 10 C dxy
358 4.639853 13 O s 439 3.616910 20 H s
242 3.587523 9 C s 126 -3.504952 5 C s
14 3.144817 1 C s 301 2.579126 11 C px
98 2.460862 4 O px 296 -2.408654 11 C s
Vector 281 Occ=0.000000D+00 E= 2.507612D+00
MO Center= -1.1D+00, 4.0D-01, -6.6D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.317006 4 O s 155 -8.733668 6 C s
358 7.258889 13 O s 127 6.487934 5 C px
170 -5.383467 6 C dxy 184 5.190487 7 C s
409 -5.193440 17 H s 242 5.124107 9 C s
273 -4.596830 10 C py 14 4.415439 1 C s
Vector 282 Occ=0.000000D+00 E= 2.586389D+00
MO Center= -5.1D-01, 1.9D-01, -6.7D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.017149 3 O s 329 5.586241 12 O s
242 4.699637 9 C s 213 -3.984466 8 C s
217 -3.869862 8 C s 227 3.661136 8 C dxx
184 3.410528 7 C s 238 -3.328156 9 C s
429 -3.251866 19 H s 439 3.208756 20 H s
Vector 283 Occ=0.000000D+00 E= 2.617801D+00
MO Center= -2.4D-03, -8.6D-01, -5.4D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 8.637657 12 O s 68 -7.351407 3 O s
43 -4.861960 2 C s 126 4.198263 5 C s
14 3.882354 1 C s 213 -3.808592 8 C s
302 3.652234 11 C py 227 3.613530 8 C dxx
439 3.512500 20 H s 97 -3.402713 4 O s
Vector 284 Occ=0.000000D+00 E= 2.634501D+00
MO Center= -1.3D+00, 6.4D-01, -1.9D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.192153 3 O s 155 3.219244 6 C s
14 3.180331 1 C s 358 -3.142412 13 O s
170 2.868582 6 C dxy 141 2.736309 5 C dxy
272 2.705992 10 C px 140 2.600223 5 C dxx
242 -2.566871 9 C s 409 2.435619 17 H s
Vector 285 Occ=0.000000D+00 E= 2.662437D+00
MO Center= 5.4D-01, -1.1D+00, -4.5D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 6.344218 12 O s 126 4.388204 5 C s
314 -3.575245 11 C dxx 140 -3.257189 5 C dxx
217 3.139144 8 C s 296 -3.090618 11 C s
331 2.871388 12 O py 159 -2.489048 6 C s
301 -2.465394 11 C px 122 -2.373331 5 C s
Vector 286 Occ=0.000000D+00 E= 2.684539D+00
MO Center= 1.4D+00, -1.9D-01, 1.4D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.339645 1 C s 217 -2.268208 8 C s
329 -2.168643 12 O s 314 2.079210 11 C dxx
286 1.927464 10 C dxy 126 -1.831791 5 C s
44 1.783968 2 C px 257 1.636120 9 C dxy
302 -1.565452 11 C py 429 -1.556543 19 H s
Vector 287 Occ=0.000000D+00 E= 2.708060D+00
MO Center= -3.6D-01, -1.1D+00, 7.1D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 4.320859 11 C s 450 4.140554 21 H s
315 -4.055028 11 C dxy 362 -3.696301 13 O s
188 -3.545133 7 C s 449 -2.803701 21 H s
68 2.520926 3 O s 217 -2.289271 8 C s
285 -2.101354 10 C dxx 141 2.043449 5 C dxy
Vector 288 Occ=0.000000D+00 E= 2.776418D+00
MO Center= -2.5D+00, 2.7D-01, 1.2D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 2.839285 8 C s 379 -2.779481 14 H s
358 -2.760805 13 O s 304 -2.540523 11 C s
131 2.403586 5 C px 188 2.400057 7 C s
362 2.382672 13 O s 130 -2.008939 5 C s
389 1.972702 15 H s 273 1.833328 10 C py
Vector 289 Occ=0.000000D+00 E= 2.825525D+00
MO Center= 1.9D+00, 1.0D+00, 3.5D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 1.793620 8 C s 159 -1.168562 6 C s
160 -1.171899 6 C px 183 -1.160548 7 C pz
39 -1.069109 2 C s 179 0.866658 7 C pz
241 0.860636 9 C pz 161 -0.756701 6 C py
189 -0.736909 7 C px 131 0.687983 5 C px
Vector 290 Occ=0.000000D+00 E= 2.835296D+00
MO Center= -7.4D-01, 7.2D-01, -1.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.807695 8 C s 159 -4.695740 6 C s
14 3.916162 1 C s 160 -3.759264 6 C px
131 3.358456 5 C px 43 -3.035123 2 C s
97 -3.010933 4 O s 399 -2.780216 16 H s
189 -2.764274 7 C px 190 2.486859 7 C py
Vector 291 Occ=0.000000D+00 E= 2.845188D+00
MO Center= 2.2D-01, 8.0D-01, 6.1D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 5.949472 8 C s 159 -4.115180 6 C s
43 -3.446250 2 C s 160 -3.042289 6 C px
189 -2.542690 7 C px 399 -2.416878 16 H s
190 2.241293 7 C py 14 1.998974 1 C s
213 1.916137 8 C s 161 -1.877197 6 C py
Vector 292 Occ=0.000000D+00 E= 2.863211D+00
MO Center= 9.9D-02, -6.2D-01, 1.8D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 3.466186 8 C s 43 -3.077861 2 C s
358 3.016208 13 O s 14 2.871798 1 C s
450 -2.647539 21 H s 155 2.079904 6 C s
273 -1.935385 10 C py 188 1.913158 7 C s
429 1.860422 19 H s 304 -1.767093 11 C s
Vector 293 Occ=0.000000D+00 E= 2.870781D+00
MO Center= 1.8D+00, 9.5D-01, 2.8D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 4.731614 8 C s 188 4.542430 7 C s
97 -3.564682 4 O s 271 3.472662 10 C s
429 3.331099 19 H s 304 -3.259455 11 C s
127 -2.906053 5 C px 419 2.669312 18 H s
409 2.477285 17 H s 160 -2.319486 6 C px
Vector 294 Occ=0.000000D+00 E= 2.897514D+00
MO Center= 7.8D-03, -5.8D-01, 1.5D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
450 -2.488000 21 H s 101 -2.349922 4 O s
39 2.306205 2 C s 126 1.834192 5 C s
217 1.836173 8 C s 188 1.780061 7 C s
358 1.729392 13 O s 14 1.714410 1 C s
399 1.502777 16 H s 317 -1.325344 11 C dyy
Vector 295 Occ=0.000000D+00 E= 2.913406D+00
MO Center= -1.1D+00, 5.6D-01, -2.3D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
450 2.270483 21 H s 188 -2.048378 7 C s
217 -1.688958 8 C s 304 1.694993 11 C s
271 -1.607771 10 C s 97 1.571010 4 O s
160 1.492924 6 C px 43 1.478938 2 C s
126 1.452786 5 C s 103 1.313599 4 O py
Vector 296 Occ=0.000000D+00 E= 2.931310D+00
MO Center= 2.7D-01, -4.8D-01, -4.0D-03, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 5.132685 8 C s 160 -3.233437 6 C px
188 2.803533 7 C s 155 2.682750 6 C s
101 2.424020 4 O s 159 -2.376926 6 C s
14 2.320209 1 C s 131 2.254370 5 C px
304 -2.190074 11 C s 39 -2.156590 2 C s
Vector 297 Occ=0.000000D+00 E= 2.975242D+00
MO Center= -1.3D+00, 3.7D-01, -1.5D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.711246 1 C s 43 -5.569431 2 C s
97 -2.949419 4 O s 39 2.514846 2 C s
44 2.323275 2 C px 68 -2.264501 3 O s
389 2.073327 15 H s 399 2.024815 16 H s
6 -1.824325 1 C s 379 1.423183 14 H s
Vector 298 Occ=0.000000D+00 E= 2.989121D+00
MO Center= -3.0D-01, 2.9D-01, 2.3D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.011365 2 C s 14 -6.267398 1 C s
131 2.379935 5 C px 184 -2.304407 7 C s
419 -2.246964 18 H s 68 2.168811 3 O s
188 1.717079 7 C s 213 1.669283 8 C s
130 -1.602168 5 C s 429 1.582608 19 H s
Vector 299 Occ=0.000000D+00 E= 3.001525D+00
MO Center= 1.4D+00, 5.8D-01, 2.8D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 5.205504 10 C s 126 -4.255361 5 C s
273 3.251768 10 C py 127 -3.134481 5 C px
429 -2.803115 19 H s 409 2.713860 17 H s
419 2.670882 18 H s 439 -2.465732 20 H s
156 2.367106 6 C px 214 2.251750 8 C px
Vector 300 Occ=0.000000D+00 E= 3.065761D+00
MO Center= 1.4D+00, 7.0D-01, 2.9D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 3.721703 9 C s 155 3.454080 6 C s
97 2.946656 4 O s 244 2.845846 9 C py
409 2.695304 17 H s 184 -2.405997 7 C s
273 -2.338633 10 C py 271 -2.162311 10 C s
157 -2.089567 6 C py 213 -1.985635 8 C s
Vector 301 Occ=0.000000D+00 E= 3.087751D+00
MO Center= -3.4D-01, 6.3D-01, 6.6D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.330447 5 C s 217 4.933270 8 C s
155 -4.692000 6 C s 97 4.472684 4 O s
68 -4.000135 3 O s 184 3.697060 7 C s
10 -3.197860 1 C s 188 3.106221 7 C s
160 -3.017087 6 C px 101 -2.945493 4 O s
Vector 302 Occ=0.000000D+00 E= 3.091452D+00
MO Center= 1.0D+00, 4.2D-01, 2.7D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 4.941509 9 C s 155 3.630652 6 C s
439 3.562629 20 H s 213 -3.533173 8 C s
217 -3.359829 8 C s 244 2.826724 9 C py
409 2.731968 17 H s 429 -2.577383 19 H s
157 -2.533950 6 C py 214 2.450602 8 C px
Vector 303 Occ=0.000000D+00 E= 3.131489D+00
MO Center= -1.2D+00, 9.5D-01, -2.2D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.024198 3 O s 72 -3.473478 3 O s
10 -2.992840 1 C s 389 2.763391 15 H s
379 2.744607 14 H s 43 2.577555 2 C s
217 2.014416 8 C s 39 1.905826 2 C s
184 1.584563 7 C s 242 1.557223 9 C s
Vector 304 Occ=0.000000D+00 E= 3.138235D+00
MO Center= 1.2D-01, 7.1D-01, 8.5D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.540362 4 O s 39 -2.301021 2 C s
131 -1.795824 5 C px 43 -1.700688 2 C s
155 -1.645478 6 C s 68 1.627362 3 O s
379 1.460889 14 H s 101 1.320861 4 O s
72 -1.240713 3 O s 127 1.219066 5 C px
Vector 305 Occ=0.000000D+00 E= 3.156633D+00
MO Center= -2.7D+00, 6.3D-01, -5.5D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
389 2.499080 15 H s 155 1.348575 6 C s
213 1.289930 8 C s 379 -1.125877 14 H s
27 -1.059653 1 C dyy 10 -1.018429 1 C s
39 -1.002521 2 C s 68 -0.962407 3 O s
126 0.930063 5 C s 128 -0.892754 5 C py
Vector 306 Occ=0.000000D+00 E= 3.164528D+00
MO Center= 4.2D-01, 3.9D-01, 2.2D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.693861 5 C s 97 6.015852 4 O s
242 5.453675 9 C s 155 -5.386329 6 C s
213 -4.612748 8 C s 271 -3.876739 10 C s
184 3.735408 7 C s 127 2.696010 5 C px
101 -2.529462 4 O s 68 -2.487061 3 O s
Vector 307 Occ=0.000000D+00 E= 3.174956D+00
MO Center= 1.3D+00, 5.5D-01, 2.6D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.202028 5 C s 273 -1.334285 10 C py
68 -1.286748 3 O s 155 -1.262067 6 C s
127 1.245432 5 C px 131 -1.189190 5 C px
101 -1.156764 4 O s 213 -1.140986 8 C s
97 1.134788 4 O s 43 -1.119740 2 C s
Vector 308 Occ=0.000000D+00 E= 3.184909D+00
MO Center= -5.0D-01, 7.3D-01, -1.4D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.140313 2 C s 68 3.770309 3 O s
10 3.319172 1 C s 39 2.566214 2 C s
358 2.249647 13 O s 127 2.218558 5 C px
379 -2.110699 14 H s 14 -1.977077 1 C s
40 1.935577 2 C px 97 1.878216 4 O s
Vector 309 Occ=0.000000D+00 E= 3.217600D+00
MO Center= 5.6D-01, -1.5D+00, -1.4D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 7.461889 12 O s 358 -4.502451 13 O s
272 2.534854 10 C px 362 2.383576 13 O s
333 -2.265849 12 O s 126 2.233625 5 C s
97 -2.157232 4 O s 305 2.160778 11 C px
348 -2.133259 12 O dzz 343 -1.989993 12 O dxx
Vector 310 Occ=0.000000D+00 E= 3.234734D+00
MO Center= -1.9D+00, 6.8D-01, -1.9D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.977847 3 O s 126 -3.091809 5 C s
329 -2.454813 12 O s 217 -2.399834 8 C s
10 -2.040244 1 C s 399 1.944131 16 H s
213 -1.905796 8 C s 159 1.522337 6 C s
160 1.459533 6 C px 40 -1.428932 2 C px
Vector 311 Occ=0.000000D+00 E= 3.251295D+00
MO Center= -7.2D-03, 4.7D-01, 3.2D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.387749 5 C s 97 5.339276 4 O s
127 4.219273 5 C px 184 3.587784 7 C s
271 -3.386961 10 C s 155 -3.311908 6 C s
68 3.075827 3 O s 101 -2.945212 4 O s
156 -2.492141 6 C px 409 -2.385922 17 H s
Vector 312 Occ=0.000000D+00 E= 3.284303D+00
MO Center= 1.2D+00, 5.8D-01, 2.2D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.786741 4 O s 127 2.497044 5 C px
213 -2.197083 8 C s 43 2.122814 2 C s
155 -1.995804 6 C s 271 -1.935853 10 C s
40 1.728237 2 C px 329 1.736478 12 O s
14 -1.573203 1 C s 101 -1.539070 4 O s
Vector 313 Occ=0.000000D+00 E= 3.286507D+00
MO Center= -5.8D-02, -7.2D-01, -8.9D-03, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 4.076132 12 O s 213 3.990569 8 C s
358 3.263934 13 O s 184 -2.995926 7 C s
242 -3.001265 9 C s 155 2.966642 6 C s
304 2.577989 11 C s 140 2.492629 5 C dxx
439 -2.348260 20 H s 362 -2.297621 13 O s
Vector 314 Occ=0.000000D+00 E= 3.298159D+00
MO Center= 6.0D-01, 5.1D-03, 1.6D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.880303 6 C s 126 1.958835 5 C s
358 1.641701 13 O s 101 -1.542848 4 O s
419 -1.509395 18 H s 286 -1.362290 10 C dxy
257 -1.301649 9 C dxy 429 1.306776 19 H s
242 -1.283892 9 C s 300 -1.257440 11 C s
Vector 315 Occ=0.000000D+00 E= 3.315600D+00
MO Center= 1.2D+00, 5.4D-01, 1.6D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.369710 6 C s 184 -3.763434 7 C s
68 -3.174128 3 O s 358 2.481279 13 O s
300 -2.459665 11 C s 43 -2.438760 2 C s
14 2.210220 1 C s 97 -2.046782 4 O s
429 1.905465 19 H s 271 1.892096 10 C s
Vector 316 Occ=0.000000D+00 E= 3.329355D+00
MO Center= 1.0D+00, -1.3D-01, 1.8D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.623094 5 C s 273 -3.216147 10 C py
43 -3.045208 2 C s 128 -2.590178 5 C py
217 -2.573633 8 C s 131 -2.478038 5 C px
300 -2.406629 11 C s 39 -2.241809 2 C s
155 2.233410 6 C s 159 1.954504 6 C s
Vector 317 Occ=0.000000D+00 E= 3.340794D+00
MO Center= 8.8D-01, -2.0D-01, 1.5D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 2.924808 8 C s 217 -2.778800 8 C s
126 -2.361936 5 C s 14 2.134605 1 C s
329 -1.689764 12 O s 127 1.580834 5 C px
419 -1.580872 18 H s 272 -1.537768 10 C px
10 1.484837 1 C s 362 1.478628 13 O s
Vector 318 Occ=0.000000D+00 E= 3.348019D+00
MO Center= 4.1D-02, 2.9D-01, 2.4D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.610792 5 C s 272 3.072410 10 C px
273 -3.063358 10 C py 128 -2.223749 5 C py
184 -1.834450 7 C s 188 1.831579 7 C s
301 -1.666951 11 C px 213 -1.613677 8 C s
242 -1.596223 9 C s 127 1.578098 5 C px
Vector 319 Occ=0.000000D+00 E= 3.363432D+00
MO Center= 4.4D-01, 3.0D-01, 9.9D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.657679 9 C s 271 -3.426369 10 C s
243 -2.786761 9 C px 126 -2.737503 5 C s
184 2.738042 7 C s 272 -2.716269 10 C px
429 -2.609649 19 H s 217 -2.513750 8 C s
214 2.236895 8 C px 157 -1.594487 6 C py
Vector 320 Occ=0.000000D+00 E= 3.377462D+00
MO Center= 4.2D-01, -5.8D-01, 4.2D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.901217 5 C s 213 -3.240687 8 C s
272 2.514177 10 C px 157 2.111938 6 C py
409 -1.938726 17 H s 39 -1.808218 2 C s
329 -1.802574 12 O s 101 1.629754 4 O s
419 1.620600 18 H s 68 1.575653 3 O s
Vector 321 Occ=0.000000D+00 E= 3.406519D+00
MO Center= 1.2D+00, 2.7D-01, 2.0D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.856055 6 C s 242 -6.105494 9 C s
271 -5.709739 10 C s 128 -4.254386 5 C py
272 3.735904 10 C px 213 3.467242 8 C s
157 -2.932417 6 C py 358 -2.578083 13 O s
329 2.199698 12 O s 419 -2.171292 18 H s
Vector 322 Occ=0.000000D+00 E= 3.409299D+00
MO Center= 5.5D-01, 6.6D-01, 2.0D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.751477 6 C s 126 -4.149408 5 C s
304 -3.524565 11 C s 127 -2.916231 5 C px
184 -2.778463 7 C s 271 2.285276 10 C s
190 -2.237683 7 C py 188 1.983915 7 C s
159 1.886635 6 C s 273 1.770062 10 C py
Vector 323 Occ=0.000000D+00 E= 3.429156D+00
MO Center= 6.4D-01, 3.2D-01, 1.4D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 4.406263 13 O s 329 -3.566206 12 O s
155 2.900594 6 C s 244 2.872780 9 C py
131 -2.261974 5 C px 242 2.062417 9 C s
243 -2.063188 9 C px 214 2.029621 8 C px
218 2.022708 8 C px 301 1.932595 11 C px
Vector 324 Occ=0.000000D+00 E= 3.438250D+00
MO Center= 9.3D-01, 6.5D-01, 2.4D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 5.051268 10 C s 273 2.894535 10 C py
127 -2.147944 5 C px 217 1.945838 8 C s
128 1.763187 5 C py 126 -1.702775 5 C s
419 1.668487 18 H s 101 -1.609279 4 O s
161 -1.609558 6 C py 159 -1.588577 6 C s
Vector 325 Occ=0.000000D+00 E= 3.452539D+00
MO Center= 2.9D-01, -6.9D-02, 1.1D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.827905 7 C s 213 -6.212478 8 C s
126 5.922196 5 C s 300 4.347261 11 C s
159 -3.763022 6 C s 217 3.651018 8 C s
409 -3.616360 17 H s 358 3.425912 13 O s
140 -2.807296 5 C dxx 271 -2.757842 10 C s
Vector 326 Occ=0.000000D+00 E= 3.467065D+00
MO Center= 6.4D-01, -2.1D-01, 9.3D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 3.053240 9 C s 10 -2.734139 1 C s
213 -2.406566 8 C s 126 -2.391700 5 C s
127 -2.227765 5 C px 272 -1.974229 10 C px
156 1.942602 6 C px 271 1.858761 10 C s
97 -1.777714 4 O s 358 1.715881 13 O s
Vector 327 Occ=0.000000D+00 E= 3.468627D+00
MO Center= 9.8D-01, 3.4D-01, 1.5D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.977898 7 C s 68 2.176549 3 O s
409 -2.138425 17 H s 156 -2.012586 6 C px
160 -1.788004 6 C px 217 1.788264 8 C s
213 -1.750573 8 C s 218 -1.745726 8 C px
10 1.715061 1 C s 186 -1.647205 7 C py
Vector 328 Occ=0.000000D+00 E= 3.485932D+00
MO Center= -2.3D+00, 8.5D-01, -8.8D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.078560 1 C s 126 -4.886163 5 C s
39 -3.693899 2 C s 11 3.635858 1 C px
68 3.061770 3 O s 40 2.924641 2 C px
271 2.528291 10 C s 156 2.331161 6 C px
7 1.860465 1 C px 35 -1.817414 2 C s
Vector 329 Occ=0.000000D+00 E= 3.502403D+00
MO Center= 2.0D-01, 5.9D-01, 1.2D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.150655 5 C s 242 -4.693566 9 C s
213 3.884053 8 C s 68 -2.956128 3 O s
272 2.504311 10 C px 227 -2.129517 8 C dxx
301 -2.032010 11 C px 419 -1.997705 18 H s
39 1.942320 2 C s 315 -1.903009 11 C dxy
Vector 330 Occ=0.000000D+00 E= 3.505652D+00
MO Center= 4.3D-01, 6.9D-01, 1.6D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.374742 6 C s 10 3.219570 1 C s
39 -2.683943 2 C s 14 1.977370 1 C s
271 -1.936219 10 C s 128 -1.824332 5 C py
11 1.674307 1 C px 126 -1.617074 5 C s
156 -1.590491 6 C px 242 1.336082 9 C s
Vector 331 Occ=0.000000D+00 E= 3.536881D+00
MO Center= -5.5D-01, 4.0D-01, -5.2D-03, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
273 3.266909 10 C py 358 2.884388 13 O s
155 -2.345758 6 C s 127 -2.297548 5 C px
217 -2.302998 8 C s 300 2.032301 11 C s
131 -1.914304 5 C px 160 1.796169 6 C px
159 1.719915 6 C s 130 1.500190 5 C s
Vector 332 Occ=0.000000D+00 E= 3.547720D+00
MO Center= 2.3D-01, 1.1D-01, 1.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.766711 7 C s 242 7.899788 9 C s
155 -7.352446 6 C s 213 -6.658723 8 C s
271 -5.032381 10 C s 304 4.839744 11 C s
300 4.324708 11 C s 272 -3.958990 10 C px
214 3.234225 8 C px 188 -3.146712 7 C s
Vector 333 Occ=0.000000D+00 E= 3.565454D+00
MO Center= -5.6D-01, 7.1D-01, 9.6D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 3.857597 10 C px 126 3.648953 5 C s
300 3.543491 11 C s 127 -3.312826 5 C px
217 3.167770 8 C s 101 -2.479821 4 O s
128 -2.181171 5 C py 159 -1.901632 6 C s
155 1.846211 6 C s 97 -1.776014 4 O s
Vector 334 Occ=0.000000D+00 E= 3.567373D+00
MO Center= 9.8D-01, 4.0D-01, 2.1D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.863719 4 O s 300 -3.554681 11 C s
184 -3.423215 7 C s 273 -3.303275 10 C py
127 3.267638 5 C px 14 3.112947 1 C s
10 2.194937 1 C s 272 -2.194361 10 C px
358 -2.184605 13 O s 186 2.087998 7 C py
Vector 335 Occ=0.000000D+00 E= 3.586279D+00
MO Center= -2.7D-01, 4.9D-01, 4.0D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.747644 4 O s 213 2.096679 8 C s
68 -1.947443 3 O s 217 1.918338 8 C s
39 -1.623283 2 C s 42 -1.598565 2 C pz
273 1.510033 10 C py 300 1.505642 11 C s
379 -1.508424 14 H s 131 1.429312 5 C px
Vector 336 Occ=0.000000D+00 E= 3.592438D+00
MO Center= 9.5D-01, 7.0D-01, 2.0D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.829297 3 O s 97 -2.705620 4 O s
155 2.482916 6 C s 184 -2.194872 7 C s
101 -1.784010 4 O s 242 -1.745698 9 C s
42 1.588961 2 C pz 126 1.582037 5 C s
301 -1.552330 11 C px 273 -1.515801 10 C py
Vector 337 Occ=0.000000D+00 E= 3.598772D+00
MO Center= -9.8D-01, 4.5D-01, 5.0D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 2.405514 8 C s 379 2.103974 14 H s
9 -1.772209 1 C pz 14 1.614931 1 C s
271 -1.609178 10 C s 43 -1.585500 2 C s
126 -1.558048 5 C s 184 -1.517576 7 C s
244 -1.401774 9 C py 389 -1.338950 15 H s
Vector 338 Occ=0.000000D+00 E= 3.611345D+00
MO Center= -6.3D-01, 4.6D-01, 7.3D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 4.325184 11 C s 271 -3.586071 10 C s
273 2.637611 10 C py 126 -1.912615 5 C s
389 1.677525 15 H s 128 -1.554288 5 C py
39 1.542209 2 C s 302 1.535801 11 C py
170 1.525777 6 C dxy 450 1.506204 21 H s
Vector 339 Occ=0.000000D+00 E= 3.619340D+00
MO Center= -4.8D-01, 1.1D-01, 5.9D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.130984 5 C s 300 -3.927018 11 C s
273 -3.328253 10 C py 184 2.446999 7 C s
43 -2.166475 2 C s 409 -2.162451 17 H s
379 -2.111622 14 H s 329 1.863148 12 O s
14 1.844733 1 C s 301 -1.823992 11 C px
Vector 340 Occ=0.000000D+00 E= 3.635320D+00
MO Center= -1.6D+00, 4.6D-01, -2.3D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.313003 4 O s 126 -3.479448 5 C s
272 -3.458093 10 C px 399 2.862668 16 H s
213 2.602784 8 C s 358 2.392637 13 O s
68 2.053903 3 O s 184 -2.015626 7 C s
242 2.014290 9 C s 8 -1.797715 1 C py
Vector 341 Occ=0.000000D+00 E= 3.638569D+00
MO Center= 5.6D-01, 1.8D-01, 1.1D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -5.050761 9 C s 155 4.743218 6 C s
300 4.351264 11 C s 126 -4.207116 5 C s
273 3.703270 10 C py 272 3.093797 10 C px
358 -2.509068 13 O s 184 -2.243444 7 C s
302 2.174461 11 C py 131 -2.154533 5 C px
Vector 342 Occ=0.000000D+00 E= 3.650155D+00
MO Center= 4.5D-01, 4.1D-01, 1.2D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.655976 5 C s 97 3.501425 4 O s
358 -2.669851 13 O s 155 -2.570103 6 C s
409 -2.501510 17 H s 151 2.476799 6 C s
329 2.272278 12 O s 14 -2.112373 1 C s
419 2.031157 18 H s 68 -1.957459 3 O s
Vector 343 Occ=0.000000D+00 E= 3.665868D+00
MO Center= -4.2D-01, 4.8D-01, 1.3D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 5.097720 8 C s 160 -3.539888 6 C px
126 3.521077 5 C s 188 3.186334 7 C s
170 -3.065219 6 C dxy 213 3.006789 8 C s
159 -2.919870 6 C s 184 -2.883695 7 C s
140 -2.365291 5 C dxx 190 2.279744 7 C py
Vector 344 Occ=0.000000D+00 E= 3.694848D+00
MO Center= 7.5D-01, 1.7D-01, 9.9D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 3.849053 10 C s 68 -2.612530 3 O s
155 -2.471878 6 C s 128 2.223784 5 C py
304 -2.061133 11 C s 217 -1.998912 8 C s
159 1.918865 6 C s 184 1.751066 7 C s
244 1.629443 9 C py 302 -1.598996 11 C py
Vector 345 Occ=0.000000D+00 E= 3.722662D+00
MO Center= 6.8D-01, -1.5D-01, 1.3D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -6.132419 7 C s 155 5.596027 6 C s
213 5.016620 8 C s 242 -3.868782 9 C s
273 3.672978 10 C py 127 -3.265904 5 C px
217 3.058469 8 C s 126 -3.041375 5 C s
271 2.959131 10 C s 97 -2.722341 4 O s
Vector 346 Occ=0.000000D+00 E= 3.728485D+00
MO Center= 7.5D-01, 5.1D-01, 2.3D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 10.839169 9 C s 126 10.757246 5 C s
184 10.555105 7 C s 213 -10.546378 8 C s
271 -9.324974 10 C s 155 -9.179106 6 C s
273 -6.894045 10 C py 127 5.091224 5 C px
186 -4.601052 7 C py 214 4.565972 8 C px
Vector 347 Occ=0.000000D+00 E= 3.765778D+00
MO Center= 8.0D-01, 4.1D-02, 1.7D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.490054 9 C s 271 -5.741622 10 C s
213 -3.369036 8 C s 272 -3.141821 10 C px
39 2.951997 2 C s 329 -2.777681 12 O s
300 2.669430 11 C s 199 2.485075 7 C dxy
358 2.337039 13 O s 409 -2.314198 17 H s
Vector 348 Occ=0.000000D+00 E= 3.779071D+00
MO Center= -3.5D-01, 7.0D-01, -8.9D-03, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.303179 2 C s 188 3.508022 7 C s
155 -3.083464 6 C s 217 2.512973 8 C s
126 2.434134 5 C s 160 -2.412422 6 C px
43 2.300707 2 C s 157 2.294861 6 C py
14 -2.250545 1 C s 127 2.182501 5 C px
Vector 349 Occ=0.000000D+00 E= 3.804421D+00
MO Center= 1.0D+00, 3.9D-01, 2.7D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
429 3.284676 19 H s 227 -3.144040 8 C dxx
217 3.125177 8 C s 97 3.099377 4 O s
242 2.807324 9 C s 439 -2.784974 20 H s
213 -2.521894 8 C s 419 -2.466728 18 H s
300 -2.411603 11 C s 358 2.363937 13 O s
Vector 350 Occ=0.000000D+00 E= 3.810429D+00
MO Center= -7.7D-01, 4.2D-01, 4.5D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.244173 6 C s 213 4.543986 8 C s
126 -4.411830 5 C s 242 -3.339819 9 C s
97 3.288349 4 O s 184 -3.248023 7 C s
14 -2.649173 1 C s 199 -2.634447 7 C dxy
286 2.569700 10 C dxy 39 2.511373 2 C s
Vector 351 Occ=0.000000D+00 E= 3.822812D+00
MO Center= -1.4D+00, 4.3D-02, -5.3D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 -2.616360 12 O s 271 -2.536380 10 C s
97 2.487157 4 O s 217 -2.412111 8 C s
304 2.158180 11 C s 300 2.144610 11 C s
272 -2.131028 10 C px 302 -2.085731 11 C py
14 -1.898551 1 C s 273 -1.894774 10 C py
Vector 352 Occ=0.000000D+00 E= 3.828604D+00
MO Center= 5.9D-01, 5.9D-01, 2.2D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 5.269834 5 C px 273 -4.496107 10 C py
300 -3.971152 11 C s 217 3.523330 8 C s
271 -3.498164 10 C s 101 3.461100 4 O s
213 -3.450215 8 C s 159 -2.548312 6 C s
242 2.540618 9 C s 184 2.467264 7 C s
Vector 353 Occ=0.000000D+00 E= 3.846059D+00
MO Center= -1.8D-01, 4.2D-01, 5.4D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 12.790005 9 C s 271 -12.449331 10 C s
184 12.377389 7 C s 213 -12.279493 8 C s
155 -11.139803 6 C s 126 8.821279 5 C s
214 5.757663 8 C px 127 5.296715 5 C px
244 5.260769 9 C py 273 -4.899272 10 C py
Vector 354 Occ=0.000000D+00 E= 3.856089D+00
MO Center= 7.0D-01, 2.0D-01, 2.0D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
429 4.838321 19 H s 199 4.444551 7 C dxy
227 -4.454661 8 C dxx 122 -4.058105 5 C s
257 -3.916742 9 C dxy 143 -3.678475 5 C dyy
419 -3.457810 18 H s 286 -3.237678 10 C dxy
39 2.963472 2 C s 439 -2.904425 20 H s
Vector 355 Occ=0.000000D+00 E= 3.912119D+00
MO Center= -2.0D+00, 6.6D-01, -1.7D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 11.410204 5 C s 271 -6.739253 10 C s
97 -4.196658 4 O s 184 3.675292 7 C s
213 -3.620233 8 C s 272 3.547382 10 C px
155 -3.521592 6 C s 128 -2.498489 5 C py
273 -2.450564 10 C py 358 -2.402721 13 O s
Vector 356 Occ=0.000000D+00 E= 3.939468D+00
MO Center= 3.5D-01, 1.1D-02, 1.9D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -15.760971 10 C s 126 14.517397 5 C s
155 -9.718496 6 C s 213 -9.045740 8 C s
184 8.959677 7 C s 242 8.207665 9 C s
273 -6.907336 10 C py 127 6.558282 5 C px
257 -4.995304 9 C dxy 170 4.696754 6 C dxy
Vector 357 Occ=0.000000D+00 E= 3.948962D+00
MO Center= -6.1D-01, -6.0D-01, 2.9D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.940487 5 C s 155 -5.297175 6 C s
271 -3.561440 10 C s 184 3.380613 7 C s
257 -2.945914 9 C dxy 217 2.687898 8 C s
43 -2.582076 2 C s 122 -2.455701 5 C s
227 -2.286892 8 C dxx 429 2.272749 19 H s
Vector 358 Occ=0.000000D+00 E= 3.967934D+00
MO Center= 2.4D+00, 1.2D+00, 3.4D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 3.857403 10 C s 126 -2.852849 5 C s
155 2.080509 6 C s 242 -2.079661 9 C s
213 1.744185 8 C s 184 -1.702164 7 C s
257 1.209335 9 C dxy 127 -1.067574 5 C px
199 -1.045232 7 C dxy 170 -1.024008 6 C dxy
Vector 359 Occ=0.000000D+00 E= 3.978975D+00
MO Center= -2.3D+00, 3.4D-01, 1.2D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.551388 5 C s 271 -3.534045 10 C s
97 -2.287762 4 O s 242 2.219874 9 C s
14 1.732392 1 C s 155 -1.657494 6 C s
184 1.650714 7 C s 243 -1.647816 9 C px
213 -1.596259 8 C s 101 -1.295967 4 O s
Vector 360 Occ=0.000000D+00 E= 4.003785D+00
MO Center= 2.0D+00, 9.3D-01, 3.4D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 1.949971 9 C s 271 -1.560291 10 C s
126 1.212760 5 C s 272 -1.190617 10 C px
315 1.194866 11 C dxy 155 -1.091238 6 C s
184 1.024151 7 C s 285 0.862256 10 C dxx
301 0.863393 11 C px 170 0.844987 6 C dxy
Vector 361 Occ=0.000000D+00 E= 4.006906D+00
MO Center= 1.2D-01, -1.1D+00, -2.4D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.254317 9 C s 272 -4.300532 10 C px
155 -3.296654 6 C s 213 -3.257221 8 C s
184 2.996740 7 C s 271 -2.993411 10 C s
301 2.511865 11 C px 243 -2.417476 9 C px
329 -2.312484 12 O s 128 2.295776 5 C py
Vector 362 Occ=0.000000D+00 E= 4.017857D+00
MO Center= 7.4D-01, 9.8D-01, 3.3D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 1.101995 10 C px 273 -1.067386 10 C py
242 -1.055883 9 C s 43 -0.997352 2 C s
128 -0.929274 5 C py 243 0.922341 9 C px
126 0.899603 5 C s 141 -0.867392 5 C dxy
11 0.850218 1 C px 300 -0.837849 11 C s
Vector 363 Occ=0.000000D+00 E= 4.030037D+00
MO Center= -1.5D+00, 7.1D-01, -6.8D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.708924 5 C s 271 -3.536332 10 C s
14 -2.969880 1 C s 273 -2.213601 10 C py
184 2.040432 7 C s 155 -1.854217 6 C s
128 -1.779802 5 C py 242 1.787504 9 C s
213 -1.722102 8 C s 127 1.701211 5 C px
Vector 364 Occ=0.000000D+00 E= 4.043828D+00
MO Center= 1.6D+00, 8.2D-01, 2.7D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.456475 1 C s 43 -1.817843 2 C s
217 1.224165 8 C s 242 -1.160708 9 C s
170 1.102968 6 C dxy 131 1.095735 5 C px
160 -1.008095 6 C px 409 0.986000 17 H s
184 -0.924828 7 C s 213 0.916744 8 C s
Vector 365 Occ=0.000000D+00 E= 4.051637D+00
MO Center= 5.3D-01, 2.3D-01, 1.8D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 4.447503 11 C s 273 4.390065 10 C py
126 -3.902399 5 C s 14 -3.369269 1 C s
128 3.332421 5 C py 141 3.191605 5 C dxy
170 -3.126771 6 C dxy 43 3.111177 2 C s
127 -2.582982 5 C px 217 2.540193 8 C s
Vector 366 Occ=0.000000D+00 E= 4.095602D+00
MO Center= 9.3D-01, 1.3D-01, 1.6D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 9.454815 10 C s 242 -7.082066 9 C s
126 -7.003324 5 C s 213 6.455891 8 C s
227 -5.530771 8 C dxx 429 5.328566 19 H s
257 -3.576012 9 C dxy 439 -3.362897 20 H s
209 -3.296220 8 C s 259 2.902620 9 C dyy
Vector 367 Occ=0.000000D+00 E= 4.119190D+00
MO Center= -9.1D-01, 9.4D-01, 2.7D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.024506 7 C s 271 -4.646058 10 C s
419 4.118989 18 H s 14 3.838727 1 C s
213 -3.477045 8 C s 97 -3.345593 4 O s
242 3.267941 9 C s 201 -3.240908 7 C dyy
199 -3.174474 7 C dxy 180 -3.121141 7 C s
Vector 368 Occ=0.000000D+00 E= 4.124018D+00
MO Center= -2.8D+00, 7.2D-01, -1.7D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.155457 5 C s 273 -2.104849 10 C py
419 -2.103871 18 H s 199 2.063811 7 C dxy
128 -1.992552 5 C py 272 2.001018 10 C px
450 -1.989509 21 H s 97 1.813094 4 O s
242 -1.643505 9 C s 300 -1.629563 11 C s
Vector 369 Occ=0.000000D+00 E= 4.138224D+00
MO Center= -1.4D+00, 7.9D-01, -1.4D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -9.341680 10 C s 126 8.768442 5 C s
184 7.335635 7 C s 155 -6.350925 6 C s
213 -6.308113 8 C s 242 4.987497 9 C s
419 2.865161 18 H s 14 -2.816856 1 C s
188 2.822598 7 C s 201 -2.740956 7 C dyy
Vector 370 Occ=0.000000D+00 E= 4.148684D+00
MO Center= 1.4D+00, 3.9D-01, 2.3D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.433330 7 C s 126 4.673900 5 C s
213 -4.374173 8 C s 257 -4.033527 9 C dxy
439 -3.629636 20 H s 141 3.145678 5 C dxy
180 -3.042556 7 C s 286 -2.982673 10 C dxy
419 2.913572 18 H s 209 2.807259 8 C s
Vector 371 Occ=0.000000D+00 E= 4.155024D+00
MO Center= -2.5D+00, 4.7D-01, 1.7D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.136589 4 O s 242 -3.384348 9 C s
184 -3.289535 7 C s 155 2.557886 6 C s
271 2.536956 10 C s 419 -2.508739 18 H s
199 2.339130 7 C dxy 213 2.087008 8 C s
201 2.064452 7 C dyy 170 2.047417 6 C dxy
Vector 372 Occ=0.000000D+00 E= 4.172232D+00
MO Center= 1.7D+00, 8.1D-01, 3.4D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 5.498825 9 C s 409 4.946518 17 H s
213 -4.884983 8 C s 155 4.402182 6 C s
439 4.306301 20 H s 259 -3.337735 9 C dyy
170 3.209051 6 C dxy 209 3.080382 8 C s
127 -3.035657 5 C px 429 -2.957072 19 H s
Vector 373 Occ=0.000000D+00 E= 4.195502D+00
MO Center= 5.8D-01, 2.8D-01, 2.8D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 9.478980 6 C s 184 -8.153597 7 C s
213 7.074012 8 C s 242 -4.550395 9 C s
300 3.968727 11 C s 288 3.497177 10 C dyy
286 3.161945 10 C dxy 126 -3.128453 5 C s
214 -2.977486 8 C px 128 -2.865361 5 C py
Vector 374 Occ=0.000000D+00 E= 4.230015D+00
MO Center= 8.8D-01, 6.4D-01, 3.3D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 10.127591 6 C s 242 -9.470191 9 C s
184 -8.952598 7 C s 213 8.538586 8 C s
126 -6.578044 5 C s 151 -4.800322 6 C s
271 4.724254 10 C s 238 4.409652 9 C s
180 4.218721 7 C s 169 -3.726262 6 C dxx
Vector 375 Occ=0.000000D+00 E= 4.260728D+00
MO Center= 3.2D-01, -3.2D-01, 2.4D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 4.392657 8 C s 184 -4.008200 7 C s
170 -3.657876 6 C dxy 199 -3.358423 7 C dxy
217 -3.230557 8 C s 271 -2.891614 10 C s
68 -2.828367 3 O s 159 2.626701 6 C s
450 2.463649 21 H s 230 -2.194839 8 C dyy
Vector 376 Occ=0.000000D+00 E= 4.269848D+00
MO Center= 1.7D+00, 8.6D-01, 3.5D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 3.258525 8 C s 244 -3.025009 9 C py
126 -2.941350 5 C s 257 2.374438 9 C dxy
184 2.251513 7 C s 156 -2.196678 6 C px
155 2.126371 6 C s 215 -2.114763 8 C py
243 -1.983302 9 C px 272 -1.811081 10 C px
Vector 377 Occ=0.000000D+00 E= 4.273006D+00
MO Center= -2.1D+00, 2.2D-01, 2.2D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 2.550696 10 C s 242 -2.354298 9 C s
39 2.218600 2 C s 68 -2.136542 3 O s
217 -2.026789 8 C s 409 1.833189 17 H s
273 1.810966 10 C py 127 -1.732160 5 C px
10 -1.603775 1 C s 126 -1.606948 5 C s
Vector 378 Occ=0.000000D+00 E= 4.300098D+00
MO Center= 1.2D+00, 3.5D-01, 2.6D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 4.413920 10 C s 156 3.938161 6 C px
126 -3.465828 5 C s 185 3.467473 7 C px
155 3.260374 6 C s 184 -2.762081 7 C s
217 2.676918 8 C s 122 2.652083 5 C s
128 2.656076 5 C py 329 -2.459574 12 O s
Vector 379 Occ=0.000000D+00 E= 4.339302D+00
MO Center= 1.5D+00, 6.6D-01, 3.1D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 4.942131 8 C py 126 4.297382 5 C s
185 -4.102408 7 C px 243 3.945232 9 C px
300 -3.920834 11 C s 140 3.863071 5 C dxx
159 3.722202 6 C s 217 -3.580129 8 C s
288 -3.561372 10 C dyy 156 -3.471154 6 C px
Vector 380 Occ=0.000000D+00 E= 4.402759D+00
MO Center= 5.7D-02, -4.9D-01, 3.4D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 4.719605 5 C py 156 4.097531 6 C px
213 4.076483 8 C s 242 -4.072594 9 C s
215 -3.917585 8 C py 185 3.755312 7 C px
273 3.355782 10 C py 244 -3.312531 9 C py
272 -2.703463 10 C px 243 -2.567709 9 C px
Vector 381 Occ=0.000000D+00 E= 4.408611D+00
MO Center= 2.9D-01, -3.2D-02, 3.6D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 5.255138 10 C px 128 -4.717267 5 C py
185 -4.280605 7 C px 215 4.160069 8 C py
156 -4.048326 6 C px 243 3.830494 9 C px
409 -3.151722 17 H s 244 2.839106 9 C py
126 -2.749320 5 C s 213 -2.419034 8 C s
Vector 382 Occ=0.000000D+00 E= 4.443992D+00
MO Center= 1.5D+00, 4.3D-01, 3.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.220538 5 C s 217 -6.096590 8 C s
429 -6.027995 19 H s 128 -5.937111 5 C py
272 5.653436 10 C px 227 5.465605 8 C dxx
439 4.538310 20 H s 159 4.423780 6 C s
257 3.792250 9 C dxy 243 3.454885 9 C px
Vector 383 Occ=0.000000D+00 E= 4.576083D+00
MO Center= 1.2D+00, -3.0D-01, 1.6D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
439 4.938229 20 H s 170 4.798081 6 C dxy
199 3.931905 7 C dxy 300 3.526897 11 C s
184 3.161797 7 C s 419 -2.983397 18 H s
259 -2.956205 9 C dyy 409 2.677991 17 H s
217 -2.661236 8 C s 242 -2.421494 9 C s
Vector 384 Occ=0.000000D+00 E= 4.628509D+00
MO Center= 1.4D+00, 4.9D-01, 3.0D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.751779 5 C s 271 -10.096702 10 C s
242 8.397221 9 C s 213 -7.610092 8 C s
143 -7.492346 5 C dyy 286 -7.173814 10 C dxy
155 -6.906407 6 C s 151 6.584856 6 C s
209 6.324116 8 C s 122 -6.095934 5 C s
Vector 385 Occ=0.000000D+00 E= 4.688636D+00
MO Center= -3.0D+00, 7.7D-01, -1.7D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.558114 1 C s 43 -4.701381 2 C s
39 2.091810 2 C s 6 1.874518 1 C s
44 1.722527 2 C px 36 1.619251 2 C px
10 -1.590561 1 C s 7 1.540982 1 C px
24 1.463364 1 C dxx 53 -1.445404 2 C dxx
Vector 386 Occ=0.000000D+00 E= 4.729411D+00
MO Center= 2.3D+00, 8.2D-01, 3.2D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -4.464172 10 C s 184 4.325244 7 C s
242 3.859487 9 C s 155 -2.839216 6 C s
286 -2.826781 10 C dxy 217 2.553101 8 C s
131 2.477361 5 C px 429 -2.425202 19 H s
126 2.341247 5 C s 300 -2.051495 11 C s
Vector 387 Occ=0.000000D+00 E= 4.787920D+00
MO Center= 1.2D+00, 7.2D-01, 3.6D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.444735 6 C s 242 -3.574474 9 C s
170 -3.215755 6 C dxy 409 -3.093594 17 H s
257 2.604436 9 C dxy 272 2.061004 10 C px
127 -1.962804 5 C px 439 1.950835 20 H s
126 1.823716 5 C s 160 -1.740984 6 C px
Vector 388 Occ=0.000000D+00 E= 4.996526D+00
MO Center= 1.4D+00, 1.6D-01, 2.4D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.251926 5 C s 101 -1.919835 4 O s
14 -1.884093 1 C s 271 1.872571 10 C s
304 1.768879 11 C s 122 -1.744007 5 C s
300 1.694932 11 C s 429 1.666664 19 H s
239 -1.649386 9 C px 277 1.651400 10 C py
Vector 389 Occ=0.000000D+00 E= 5.046876D+00
MO Center= -3.2D+00, 5.1D-01, -1.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 1.179222 5 C py 8 -0.978769 1 C py
272 -0.973426 10 C px 271 0.936337 10 C s
393 -0.862157 15 H py 9 -0.841768 1 C pz
389 -0.835409 15 H s 155 -0.803545 6 C s
384 -0.751111 14 H pz 390 0.683167 15 H s
Vector 390 Occ=0.000000D+00 E= 5.079993D+00
MO Center= -8.8D-01, -2.1D+00, 1.3D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
357 1.425968 13 O pz 353 -1.144997 13 O pz
217 1.092742 8 C s 361 -1.055457 13 O pz
126 -0.808595 5 C s 188 0.765787 7 C s
304 -0.719100 11 C s 14 -0.707309 1 C s
273 0.654179 10 C py 365 0.643209 13 O pz
Vector 391 Occ=0.000000D+00 E= 5.108542D+00
MO Center= -1.6D-01, 4.8D-01, -1.0D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.628853 2 C s 14 -1.413130 1 C s
286 -1.297060 10 C dxy 126 1.172196 5 C s
124 1.092695 5 C py 182 1.064585 7 C py
180 -0.959817 7 C s 184 0.955019 7 C s
228 -0.940919 8 C dxy 201 -0.921572 7 C dyy
Vector 392 Occ=0.000000D+00 E= 5.118578D+00
MO Center= -1.5D+00, 1.0D+00, -3.2D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.215779 1 C s 43 -2.090691 2 C s
126 -1.306215 5 C s 44 1.198043 2 C px
39 1.087187 2 C s 131 -1.013798 5 C px
188 -1.004420 7 C s 124 0.990234 5 C py
8 -0.877431 1 C py 153 0.875827 6 C py
Vector 393 Occ=0.000000D+00 E= 5.122603D+00
MO Center= 4.0D-01, -1.6D+00, -3.7D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.866470 5 C s 217 1.553465 8 C s
188 1.530056 7 C s 304 -1.500204 11 C s
160 -1.379851 6 C px 131 1.356637 5 C px
248 -1.291314 9 C py 328 -1.188852 12 O pz
132 -0.951402 5 C py 324 0.954223 12 O pz
Vector 394 Occ=0.000000D+00 E= 5.132571D+00
MO Center= 1.8D+00, 3.2D-01, 2.1D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 1.820058 6 C px 300 1.613805 11 C s
248 1.509443 9 C py 151 -1.482862 6 C s
217 -1.446837 8 C s 155 1.410169 6 C s
188 -1.416623 7 C s 180 1.359695 7 C s
169 -1.287614 6 C dxx 170 1.283179 6 C dxy
Vector 395 Occ=0.000000D+00 E= 5.143428D+00
MO Center= -1.1D+00, 1.2D+00, -6.4D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 0.968166 4 O s 156 -0.962945 6 C px
127 0.926690 5 C px 66 0.915735 3 O py
67 0.876869 3 O pz 184 0.845828 7 C s
209 -0.847310 8 C s 101 0.789730 4 O s
141 -0.789481 5 C dxy 39 -0.760946 2 C s
Vector 396 Occ=0.000000D+00 E= 5.242681D+00
MO Center= 1.4D+00, 8.1D-01, 3.6D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 4.813676 8 C dxx 201 -4.088817 7 C dyy
257 3.750622 9 C dxy 429 -3.648955 19 H s
419 3.593887 18 H s 273 3.234764 10 C py
180 -2.866860 7 C s 209 2.847542 8 C s
170 -2.793696 6 C dxy 199 -2.635320 7 C dxy
Vector 397 Occ=0.000000D+00 E= 5.257508D+00
MO Center= 5.1D-01, 6.1D-01, 3.4D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 4.014850 5 C py 272 -3.858411 10 C px
199 3.280309 7 C dxy 155 -3.179987 6 C s
227 -2.910323 8 C dxx 170 2.511577 6 C dxy
101 2.493840 4 O s 429 2.429311 19 H s
188 2.350093 7 C s 304 -2.227375 11 C s
Vector 398 Occ=0.000000D+00 E= 5.341592D+00
MO Center= -4.0D-01, 7.9D-01, -4.5D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.419550 1 C s 217 3.043119 8 C s
101 2.901108 4 O s 43 -2.775686 2 C s
40 -2.408156 2 C px 159 -2.183849 6 C s
39 -2.067228 2 C s 44 1.938022 2 C px
141 1.813581 5 C dxy 228 1.656755 8 C dxy
Vector 399 Occ=0.000000D+00 E= 5.371938D+00
MO Center= -2.4D-01, 4.4D-01, -3.2D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.429834 1 C s 128 -3.375436 5 C py
43 -2.843569 2 C s 272 2.714768 10 C px
155 2.146260 6 C s 44 1.898499 2 C px
271 -1.732544 10 C s 141 -1.699263 5 C dxy
157 -1.682108 6 C py 228 -1.630043 8 C dxy
Vector 400 Occ=0.000000D+00 E= 5.431130D+00
MO Center= 8.1D-01, -1.7D+00, -1.9D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 3.594167 10 C dxy 273 -2.891644 10 C py
141 -2.745676 5 C dxy 124 -2.169254 5 C py
302 -1.860012 11 C py 358 -1.757925 13 O s
288 -1.670288 10 C dyy 128 -1.634904 5 C py
127 1.559784 5 C px 301 -1.523338 11 C px
Vector 401 Occ=0.000000D+00 E= 5.640831D+00
MO Center= -1.3D+00, 5.3D-01, 1.6D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
273 3.311348 10 C py 271 2.878273 10 C s
217 2.514444 8 C s 140 -2.501931 5 C dxx
170 -2.340147 6 C dxy 127 -2.292687 5 C px
300 2.269650 11 C s 39 2.243236 2 C s
128 2.171039 5 C py 43 -1.995033 2 C s
Vector 402 Occ=0.000000D+00 E= 5.771569D+00
MO Center= -6.4D-01, -2.0D+00, 1.4D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 3.507757 10 C s 126 -2.932709 5 C s
272 -2.306224 10 C px 285 -2.265301 10 C dxx
300 -1.887060 11 C s 362 1.802809 13 O s
329 -1.728541 12 O s 128 1.683281 5 C py
302 -1.640041 11 C py 143 1.626439 5 C dyy
Vector 403 Occ=0.000000D+00 E= 5.950685D+00
MO Center= -9.8D-01, 3.8D-01, 2.9D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.689819 6 C s 271 4.519345 10 C s
127 -4.225350 5 C px 242 -3.803406 9 C s
184 -3.075763 7 C s 126 -2.962895 5 C s
272 2.884442 10 C px 273 2.430353 10 C py
170 -2.258886 6 C dxy 213 2.075457 8 C s
Vector 404 Occ=0.000000D+00 E= 6.131246D+00
MO Center= -3.1D-01, -2.1D+00, 2.0D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 3.431024 10 C dxy 155 2.605023 6 C s
242 -1.995160 9 C s 257 1.927427 9 C dxy
143 1.847160 5 C dyy 298 -1.731352 11 C py
126 -1.630444 5 C s 128 -1.599569 5 C py
184 -1.556114 7 C s 272 1.456932 10 C px
Vector 405 Occ=0.000000D+00 E= 6.328166D+00
MO Center= -1.6D+00, 1.5D+00, -8.8D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 2.337407 2 C s 155 -2.276889 6 C s
38 -2.001157 2 C pz 39 -1.986711 2 C s
37 1.840050 2 C py 67 -1.599857 3 O pz
66 1.509570 3 O py 126 1.468189 5 C s
184 1.392920 7 C s 57 -1.374781 2 C dyz
Vector 406 Occ=0.000000D+00 E= 6.469480D+00
MO Center= 4.7D-01, -2.6D+00, -2.6D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 2.707089 9 C s 315 2.473270 11 C dxy
297 -2.178960 11 C px 285 1.907559 10 C dxx
298 1.831357 11 C py 317 -1.813284 11 C dyy
296 -1.619833 11 C s 238 -1.594063 9 C s
327 1.564857 12 O py 329 1.503209 12 O s
Vector 407 Occ=0.000000D+00 E= 6.824398D+00
MO Center= 6.1D-01, -2.7D+00, -3.8D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.380039 5 C s 339 -1.268358 12 O dxz
341 -1.004540 12 O dyz 272 0.780213 10 C px
273 -0.783954 10 C py 368 -0.759887 13 O dxz
345 0.634732 12 O dxz 155 -0.625304 6 C s
347 0.512173 12 O dyz 301 -0.457456 11 C px
Vector 408 Occ=0.000000D+00 E= 6.836531D+00
MO Center= -1.5D+00, 1.5D+00, -1.0D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 1.310493 3 O dxy 156 -1.260863 6 C px
78 1.110863 3 O dxz 97 0.994593 4 O s
128 -0.861495 5 C py 126 -0.814244 5 C s
83 -0.695157 3 O dxy 143 -0.602868 5 C dyy
184 0.604754 7 C s 185 -0.603205 7 C px
Vector 409 Occ=0.000000D+00 E= 6.902147D+00
MO Center= -1.5D+00, 1.6D+00, -1.1D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 1.442528 5 C px 101 1.299098 4 O s
97 1.247715 4 O s 155 -1.085273 6 C s
273 -1.009984 10 C py 184 1.002118 7 C s
39 -0.990601 2 C s 80 0.914149 3 O dyz
271 -0.845035 10 C s 76 -0.831873 3 O dxx
Vector 410 Occ=0.000000D+00 E= 6.915889D+00
MO Center= -5.4D-01, -2.3D+00, 1.3D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
370 1.524907 13 O dyz 217 1.346106 8 C s
272 -1.305556 10 C px 128 1.187240 5 C py
97 1.166807 4 O s 155 -1.149515 6 C s
242 1.027063 9 C s 376 -0.933168 13 O dyz
160 -0.816562 6 C px 159 -0.725756 6 C s
Vector 411 Occ=0.000000D+00 E= 6.946746D+00
MO Center= 8.7D-01, -2.7D+00, -4.8D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.498690 5 C s 301 -1.277479 11 C px
273 -1.231532 10 C py 358 -1.203393 13 O s
338 1.108570 12 O dxy 315 1.066074 11 C dxy
127 1.019658 5 C px 329 1.003067 12 O s
362 -0.953815 13 O s 271 -0.856915 10 C s
Vector 412 Occ=0.000000D+00 E= 7.019979D+00
MO Center= -1.2D+00, 3.7D-01, -4.4D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 1.748427 5 C py 155 -1.379408 6 C s
272 -1.366019 10 C px 271 1.308809 10 C s
141 -0.981337 5 C dxy 242 0.928458 9 C s
273 0.844190 10 C py 107 0.760775 4 O dxz
170 -0.750087 6 C dxy 368 0.706580 13 O dxz
Vector 413 Occ=0.000000D+00 E= 7.027985D+00
MO Center= -7.1D-01, -1.5D+00, -1.5D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 1.263818 13 O dxz 155 1.199098 6 C s
271 -0.965053 10 C s 374 -0.901058 13 O dxz
170 0.895192 6 C dxy 128 -0.877263 5 C py
43 0.724481 2 C s 286 -0.656280 10 C dxy
141 0.629289 5 C dxy 339 -0.569939 12 O dxz
Vector 414 Occ=0.000000D+00 E= 7.068930D+00
MO Center= -1.2D+00, 4.9D-01, 7.3D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.743180 4 O s 217 1.468427 8 C s
155 -1.404286 6 C s 109 1.321617 4 O dyz
122 -1.129309 5 C s 126 1.120189 5 C s
115 -0.996613 4 O dyz 140 -0.977590 5 C dxx
128 0.851561 5 C py 160 -0.841328 6 C px
Vector 415 Occ=0.000000D+00 E= 7.121549D+00
MO Center= -2.0D-01, -1.3D+00, -2.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 1.069039 11 C dxy 126 0.888137 5 C s
286 0.824008 10 C dxy 341 -0.781118 12 O dyz
170 -0.731608 6 C dxy 347 0.633780 12 O dyz
339 0.609397 12 O dxz 43 -0.593450 2 C s
140 -0.562635 5 C dxx 128 -0.539449 5 C py
Vector 416 Occ=0.000000D+00 E= 7.131934D+00
MO Center= -4.3D-01, -9.3D-01, -2.8D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 1.133761 10 C dxy 170 -1.014670 6 C dxy
341 0.872919 12 O dyz 257 0.813045 9 C dxy
143 0.709257 5 C dyy 199 -0.658540 7 C dxy
347 -0.660656 12 O dyz 107 0.647083 4 O dxz
409 -0.611798 17 H s 370 -0.585360 13 O dyz
Vector 417 Occ=0.000000D+00 E= 7.199215D+00
MO Center= -1.1D+00, 3.2D-02, 1.6D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 1.274616 5 C dxy 286 1.246672 10 C dxy
107 -1.127000 4 O dxz 106 -1.031360 4 O dxy
113 0.972912 4 O dxz 257 0.952277 9 C dxy
97 0.943175 4 O s 112 0.913721 4 O dxy
128 -0.841480 5 C py 271 -0.841112 10 C s
Vector 418 Occ=0.000000D+00 E= 7.280273D+00
MO Center= -4.2D-01, -1.9D+00, -1.1D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 4.574345 13 O s 329 -2.984255 12 O s
301 2.939616 11 C px 272 -2.090550 10 C px
126 -2.045638 5 C s 68 1.609008 3 O s
333 -1.534693 12 O s 302 -1.442305 11 C py
362 1.393969 13 O s 242 1.371439 9 C s
Vector 419 Occ=0.000000D+00 E= 7.294503D+00
MO Center= -1.3D+00, 9.8D-01, -7.8D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.390507 3 O s 39 2.019384 2 C s
42 1.987596 2 C pz 101 -1.916648 4 O s
41 -1.817072 2 C py 56 -1.419893 2 C dyy
58 -1.354827 2 C dzz 300 1.334982 11 C s
69 -1.238038 3 O px 242 -1.240366 9 C s
Vector 420 Occ=0.000000D+00 E= 7.328728D+00
MO Center= 1.5D-01, -1.7D+00, -4.9D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.638641 3 O s 329 2.433972 12 O s
317 -2.166178 11 C dyy 286 1.941754 10 C dxy
97 1.683287 4 O s 242 1.603382 9 C s
271 -1.381871 10 C s 330 -1.276378 12 O px
155 -1.238099 6 C s 257 1.214170 9 C dxy
Vector 421 Occ=0.000000D+00 E= 7.368612D+00
MO Center= -7.1D-01, -1.7D-01, -5.7D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.003181 3 O s 97 2.763425 4 O s
53 -1.916760 2 C dxx 358 1.709714 13 O s
10 -1.652640 1 C s 39 1.322421 2 C s
35 -1.298807 2 C s 71 1.143654 3 O pz
86 -1.135499 3 O dyz 127 1.082629 5 C px
Vector 422 Occ=0.000000D+00 E= 7.389301D+00
MO Center= -1.4D-01, -1.9D+00, -2.3D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 4.332288 13 O s 329 3.797498 12 O s
314 -2.487863 11 C dxx 126 2.416013 5 C s
68 -2.106049 3 O s 242 1.966828 9 C s
296 -1.874693 11 C s 317 -1.733187 11 C dyy
331 1.684239 12 O py 273 -1.640780 10 C py
Vector 423 Occ=0.000000D+00 E= 7.467447D+00
MO Center= -1.0D+00, -4.7D-01, 1.6D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.097703 5 C s 97 2.085633 4 O s
14 -1.995579 1 C s 271 -1.869406 10 C s
155 -1.825420 6 C s 329 1.690335 12 O s
43 1.658249 2 C s 213 -1.592207 8 C s
304 1.495337 11 C s 314 -1.344210 11 C dxx
Vector 424 Occ=0.000000D+00 E= 7.491176D+00
MO Center= -9.1D-01, -1.0D+00, 1.1D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 2.209478 12 O s 217 1.955881 8 C s
300 1.816988 11 C s 159 -1.795985 6 C s
43 -1.726875 2 C s 141 1.701970 5 C dxy
126 1.608122 5 C s 14 1.590439 1 C s
304 1.531896 11 C s 314 -1.498005 11 C dxx
Vector 425 Occ=0.000000D+00 E= 7.582634D+00
MO Center= -1.0D+00, -6.1D-01, 2.7D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.849358 4 O s 155 -2.473742 6 C s
127 2.427842 5 C px 98 2.322507 4 O px
122 -1.959487 5 C s 242 1.582389 9 C s
271 -1.546310 10 C s 272 -1.435542 10 C px
143 -1.281523 5 C dyy 140 -1.228342 5 C dxx
Vector 426 Occ=0.000000D+00 E= 7.648595D+00
MO Center= -9.0D-01, -1.2D+00, 2.2D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
273 -2.344117 10 C py 97 2.291085 4 O s
127 2.084955 5 C px 358 2.022262 13 O s
98 1.903998 4 O px 449 -1.873745 21 H s
140 -1.707790 5 C dxx 126 1.663234 5 C s
122 -1.615694 5 C s 302 -1.399998 11 C py
Vector 427 Occ=0.000000D+00 E= 8.613652D+00
MO Center= 1.8D+00, 7.1D-01, 3.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 3.548612 8 C s 126 3.429258 5 C s
180 3.322722 7 C s 238 3.064505 9 C s
151 3.037732 6 C s 14 2.753777 1 C s
184 2.582912 7 C s 267 2.480242 10 C s
43 -2.418248 2 C s 242 2.092542 9 C s
Vector 428 Occ=0.000000D+00 E= 8.742723D+00
MO Center= 1.5D+00, 4.5D-01, 2.9D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 -3.745041 9 C s 151 3.669311 6 C s
267 -3.605870 10 C s 180 3.060800 7 C s
271 -2.710457 10 C s 184 2.633129 7 C s
155 2.462902 6 C s 242 -2.271297 9 C s
284 1.691650 10 C dzz 282 1.666307 10 C dyy
Vector 429 Occ=0.000000D+00 E= 8.752269D+00
MO Center= 1.2D+00, 5.2D-01, 3.2D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.099480 5 C s 122 3.647998 5 C s
209 -3.529629 8 C s 213 -3.101117 8 C s
267 2.957454 10 C s 151 2.489160 6 C s
140 -2.429304 5 C dxx 134 -2.035891 5 C dxx
139 -2.043032 5 C dzz 137 -2.006408 5 C dyy
Vector 430 Occ=0.000000D+00 E= 8.824568D+00
MO Center= -3.1D+00, 8.5D-01, -2.1D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.172799 1 C s 6 6.009851 1 C s
39 3.998186 2 C s 14 3.517246 1 C s
43 -3.327286 2 C s 18 -2.843896 1 C dxx
21 -2.842700 1 C dyy 23 -2.841213 1 C dzz
35 2.650456 2 C s 27 -2.200842 1 C dyy
Vector 431 Occ=0.000000D+00 E= 8.898492D+00
MO Center= -1.3D+00, 2.3D-02, -2.9D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.942223 2 C s 10 -4.660198 1 C s
300 -4.207890 11 C s 35 3.934524 2 C s
296 -3.304673 11 C s 50 -2.258952 2 C dyy
52 -2.263573 2 C dzz 56 -2.247444 2 C dyy
58 -2.254924 2 C dzz 47 -2.205738 2 C dxx
Vector 432 Occ=0.000000D+00 E= 8.906579D+00
MO Center= -4.8D-01, -8.8D-01, -1.9D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 6.659525 11 C s 39 5.838187 2 C s
296 4.454881 11 C s 10 -3.462187 1 C s
35 2.678017 2 C s 304 2.610589 11 C s
308 -2.416818 11 C dxx 311 -2.419777 11 C dyy
313 -2.409513 11 C dzz 314 -2.395683 11 C dxx
Vector 433 Occ=0.000000D+00 E= 8.977017D+00
MO Center= 1.5D+00, 6.9D-01, 3.4D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.806593 7 C s 271 5.329418 10 C s
155 -4.628405 6 C s 242 -4.215537 9 C s
188 -3.515344 7 C s 304 3.454477 11 C s
180 3.326410 7 C s 151 -2.738231 6 C s
267 2.670137 10 C s 300 -2.558863 11 C s
Vector 434 Occ=0.000000D+00 E= 8.994837D+00
MO Center= 1.6D+00, 4.9D-01, 2.9D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.136485 5 C s 213 5.650874 8 C s
155 -4.342886 6 C s 217 -4.343008 8 C s
159 3.675833 6 C s 242 -3.337318 9 C s
209 3.283421 8 C s 271 -2.727934 10 C s
122 2.530715 5 C s 140 -2.362034 5 C dxx
Vector 435 Occ=0.000000D+00 E= 9.105401D+00
MO Center= 1.5D+00, 3.7D-01, 2.8D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.173352 5 C s 271 -8.167889 10 C s
242 7.009320 9 C s 155 -6.609916 6 C s
213 -6.253402 8 C s 184 6.009541 7 C s
300 2.919225 11 C s 238 2.340101 9 C s
209 -2.141953 8 C s 267 -2.071017 10 C s
Vector 436 Occ=0.000000D+00 E= 1.773225D+01
MO Center= -1.2D-01, -2.5D+00, -1.5D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
354 5.876967 13 O s 325 4.963049 12 O s
358 4.351863 13 O s 329 3.898967 12 O s
217 2.839718 8 C s 366 -2.494498 13 O dxx
369 -2.496748 13 O dyy 371 -2.505636 13 O dzz
337 -2.099739 12 O dxx 340 -2.104461 12 O dyy
Vector 437 Occ=0.000000D+00 E= 1.785999D+01
MO Center= -1.5D+00, 1.6D+00, -1.1D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 7.223677 3 O s 68 6.864213 3 O s
76 -3.162939 3 O dxx 79 -3.167785 3 O dyy
81 -3.168394 3 O dzz 82 -2.715030 3 O dxx
217 -2.710405 8 C s 85 -2.670831 3 O dyy
87 -2.663261 3 O dzz 72 -2.460125 3 O s
Vector 438 Occ=0.000000D+00 E= 1.798099D+01
MO Center= 1.3D-01, -2.3D+00, -2.2D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 6.134298 12 O s 325 5.477897 12 O s
358 -4.892692 13 O s 354 -4.389508 13 O s
126 2.784052 5 C s 337 -2.446817 12 O dxx
340 -2.454937 12 O dyy 342 -2.451867 12 O dzz
97 2.235392 4 O s 348 -2.151236 12 O dzz
Vector 439 Occ=0.000000D+00 E= 1.801705D+01
MO Center= -1.1D+00, 1.1D-01, 3.4D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.629669 4 O s 93 6.815028 4 O s
108 -3.112967 4 O dyy 105 -3.090825 4 O dxx
110 -3.104417 4 O dzz 111 -2.913213 4 O dxx
116 -2.824315 4 O dzz 114 -2.809952 4 O dyy
127 2.410849 5 C px 68 -2.313085 3 O s
Vector 440 Occ=0.000000D+00 E= 3.482674D+01
MO Center= 1.8D+00, 6.3D-01, 3.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.063726 5 C s 242 3.273353 9 C s
209 3.231973 8 C s 14 3.180845 1 C s
184 3.144335 7 C s 151 2.857453 6 C s
238 2.710886 9 C s 180 2.681886 7 C s
43 -2.461086 2 C s 267 2.171424 10 C s
Vector 441 Occ=0.000000D+00 E= 3.534913D+01
MO Center= -3.1D+00, 8.1D-01, -1.6D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.626290 1 C s 6 5.643012 1 C s
14 4.396379 1 C s 43 -4.181073 2 C s
2 -4.155798 1 C s 39 3.945763 2 C s
18 -2.543754 1 C dxx 21 -2.532786 1 C dyy
23 -2.530706 1 C dzz 24 -2.482636 1 C dxx
Vector 442 Occ=0.000000D+00 E= 3.582545D+01
MO Center= 1.5D+00, 9.0D-02, 2.2D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 7.023978 11 C s 184 -5.789920 7 C s
242 4.322400 9 C s 271 -4.259288 10 C s
180 -3.999081 7 C s 176 3.121065 7 C s
296 2.826774 11 C s 292 -2.713636 11 C s
43 2.692958 2 C s 14 -2.537465 1 C s
Vector 443 Occ=0.000000D+00 E= 3.588717D+01
MO Center= -2.0D+00, 1.0D+00, -3.2D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.599635 2 C s 10 -5.947255 1 C s
35 4.234337 2 C s 31 -4.168785 2 C s
53 -3.363974 2 C dxx 56 -3.303841 2 C dyy
58 -3.232989 2 C dzz 50 -2.565656 2 C dyy
52 -2.562818 2 C dzz 47 -2.528076 2 C dxx
Vector 444 Occ=0.000000D+00 E= 3.596636D+01
MO Center= 1.7D+00, 9.7D-01, 3.9D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.170991 6 C s 213 -5.377176 8 C s
217 4.859631 8 C s 242 4.522998 9 C s
151 3.619576 6 C s 209 -3.249803 8 C s
147 -3.142723 6 C s 160 -2.850510 6 C px
172 -2.726328 6 C dyy 205 2.682955 8 C s
Vector 445 Occ=0.000000D+00 E= 3.615068D+01
MO Center= 1.3D+00, -4.7D-01, 1.0D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.744276 8 C s 304 -5.341612 11 C s
188 4.773952 7 C s 184 -4.155780 7 C s
267 -3.927485 10 C s 271 -3.833343 10 C s
300 -3.783786 11 C s 296 -3.572887 11 C s
209 3.155779 8 C s 159 3.058713 6 C s
Vector 446 Occ=0.000000D+00 E= 3.630306D+01
MO Center= 1.2D+00, -4.6D-01, 1.2D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 5.010133 10 C s 300 -4.582024 11 C s
238 4.542143 9 C s 126 -4.267205 5 C s
151 -3.458016 6 C s 234 -2.820785 9 C s
285 -2.362616 10 C dxx 217 2.340025 8 C s
127 -2.327096 5 C px 292 2.250256 11 C s
Vector 447 Occ=0.000000D+00 E= 3.639356D+01
MO Center= 7.1D-01, 2.5D-01, 2.6D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.822696 5 C s 122 3.684671 5 C s
242 -3.254194 9 C s 267 3.246959 10 C s
180 -3.120116 7 C s 118 -3.059238 5 C s
140 -2.972304 5 C dxx 217 -2.681481 8 C s
300 -2.647853 11 C s 184 -2.621182 7 C s
Vector 448 Occ=0.000000D+00 E= 3.686562D+01
MO Center= 9.3D-01, 3.9D-01, 3.0D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.079457 5 C s 271 -5.804179 10 C s
155 -4.472272 6 C s 122 4.090300 5 C s
242 3.938588 9 C s 300 3.612931 11 C s
118 -3.076683 5 C s 151 -2.949840 6 C s
209 -2.957743 8 C s 238 2.933595 9 C s
Vector 449 Occ=0.000000D+00 E= 6.722786D+01
MO Center= 1.3D-01, -2.4D+00, -2.8D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 4.672776 12 O s 325 3.908554 12 O s
354 3.439440 13 O s 358 3.337535 13 O s
321 -3.182993 12 O s 217 2.822377 8 C s
350 -2.746913 13 O s 159 -2.076599 6 C s
320 1.992322 12 O s 343 -1.822530 12 O dxx
Vector 450 Occ=0.000000D+00 E= 6.769617D+01
MO Center= -1.5D+00, 1.6D+00, -1.1D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.314744 3 O s 64 5.008469 3 O s
60 -4.227519 3 O s 59 2.629049 3 O s
217 -2.628444 8 C s 82 -2.538523 3 O dxx
85 -2.504244 3 O dyy 72 -2.488116 3 O s
87 -2.499774 3 O dzz 76 -2.302570 3 O dxx
Vector 451 Occ=0.000000D+00 E= 6.809867D+01
MO Center= -2.8D-02, -2.6D+00, -1.5D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 -5.996053 13 O s 329 5.933934 12 O s
354 -3.787908 13 O s 325 3.366945 12 O s
350 3.261131 13 O s 321 -2.939996 12 O s
126 2.644523 5 C s 272 2.237525 10 C px
377 2.046067 13 O dzz 349 -2.017736 13 O s
Vector 452 Occ=0.000000D+00 E= 6.898026D+01
MO Center= -1.2D+00, 3.4D-01, 4.7D-01, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.809546 4 O s 93 5.083034 4 O s
89 -4.476352 4 O s 217 -3.224588 8 C s
127 3.170862 5 C px 111 -3.049354 4 O dxx
116 -2.951651 4 O dzz 114 -2.922773 4 O dyy
88 2.742577 4 O s 108 -2.495771 4 O dyy
center of mass
--------------
x = 0.03307188 y = -0.05459719 z = -0.01287397
moments of inertia (a.u.)
------------------
1823.162697998566 268.218166210412 -217.332095054812
268.218166210412 2324.734269702386 -39.325576810062
-217.332095054812 -39.325576810062 3817.683763733745
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -47.000000 -47.000000 94.000000
1 1 0 0 -0.659721 -0.321047 -0.321047 -0.017628
1 0 1 0 1.583788 0.797195 0.797195 -0.010602
1 0 0 1 0.872236 0.208842 0.208842 0.454553
2 2 0 0 -42.586953 -628.997361 -628.997361 1215.407769
2 1 1 0 3.047171 68.467518 68.467518 -133.887865
2 1 0 1 -0.335578 -57.235179 -57.235179 114.134780
2 0 2 0 -65.302848 -466.752324 -466.752324 868.201801
2 0 1 1 1.726101 -12.047057 -12.047057 25.820215
2 0 0 2 -58.193566 -72.951345 -72.951345 87.709124
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 21
No. of electrons : 94
Alpha electrons : 47
Beta electrons : 47
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: 457
number of shells: 191
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-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.
--- ---------- --------- --------- ---------
C 0.70 49 20.0 434
O 0.60 49 18.0 434
H 0.35 45 21.0 434
Grid pruning is: on
Number of quadrature shells: 997
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=pbe0 formula=C9H8O4 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -6.546303 1.452973 -0.281735 -0.000599 -0.000505 0.000462
2 C -3.826793 2.044204 -0.759121 0.000749 0.001537 -0.001625
3 O -2.993788 3.468550 -2.284413 -0.000233 -0.000760 0.000795
4 O -2.324128 0.650643 0.863362 -0.000342 -0.000279 0.000717
5 C 0.294852 0.875740 0.672848 0.000663 0.000358 -0.000369
6 C 1.413200 3.203006 1.077931 -0.000580 0.000009 0.000065
7 C 4.019509 3.408249 0.995441 0.000153 0.000146 0.000055
8 C 5.494086 1.292061 0.511536 0.000114 -0.000007 -0.000018
9 C 4.349982 -1.021470 0.120330 -0.000170 -0.000360 -0.000020
10 C 1.729073 -1.283883 0.199984 -0.000139 0.000047 0.000035
11 C 0.723325 -3.904107 -0.222819 0.001009 -0.000753 -0.000393
12 O 2.050057 -5.588186 -0.952142 -0.000666 0.000841 0.000277
13 O -1.721137 -4.321870 0.286326 -0.000358 -0.000492 0.000087
14 H -6.982858 1.652442 1.720934 0.000020 0.000085 -0.000052
15 H -6.932105 -0.501644 -0.816974 0.000029 0.000061 -0.000046
16 H -7.715488 2.712579 -1.402208 0.000125 0.000064 -0.000008
17 H 0.241341 4.836560 1.436396 0.000056 -0.000017 0.000019
18 H 4.895861 5.229863 1.309124 -0.000049 -0.000089 -0.000020
19 H 7.531836 1.448572 0.445576 -0.000084 -0.000028 0.000001
20 H 5.447906 -2.703535 -0.259749 0.000117 0.000133 0.000033
21 H -2.497728 -2.759174 0.830020 0.000185 0.000009 0.000004
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.07 | 103.23 |
----------------------------------------
| WALL | 0.07 | 103.41 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 2 -648.17879198 -3.7D-05 0.00111 0.00022 0.00745 0.03010 3268.4
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 1.49423 0.00053
2 Stretch 1 14 1.08978 -0.00005
3 Stretch 1 15 1.09168 -0.00005
4 Stretch 1 16 1.08566 -0.00003
5 Stretch 2 3 1.18908 -0.00111
6 Stretch 2 4 1.38322 0.00049
7 Stretch 4 5 1.39466 0.00025
8 Stretch 5 6 1.38306 -0.00019
9 Stretch 5 10 1.39452 0.00044
10 Stretch 6 7 1.38416 0.00010
11 Stretch 6 17 1.08064 -0.00004
12 Stretch 7 8 1.38870 0.00006
13 Stretch 7 18 1.08251 -0.00010
14 Stretch 8 9 1.38139 0.00005
15 Stretch 8 19 1.08207 -0.00009
16 Stretch 9 10 1.39450 -0.00004
17 Stretch 9 20 1.08181 -0.00005
18 Stretch 10 11 1.50196 0.00031
19 Stretch 11 12 1.19836 -0.00111
20 Stretch 11 13 1.33968 0.00027
21 Stretch 13 21 0.96721 -0.00007
22 Bend 1 2 3 127.19437 0.00019
23 Bend 1 2 4 109.70004 -0.00016
24 Bend 2 1 14 110.38285 -0.00000
25 Bend 2 1 15 109.55033 0.00001
26 Bend 2 1 16 109.14605 -0.00011
27 Bend 2 4 5 118.74166 -0.00050
28 Bend 3 2 4 123.10467 -0.00003
29 Bend 4 5 6 119.34417 -0.00041
30 Bend 4 5 10 118.93413 0.00033
31 Bend 5 6 7 119.42890 -0.00002
32 Bend 5 6 17 119.60073 0.00003
33 Bend 5 10 9 117.71711 -0.00015
34 Bend 5 10 11 126.18733 0.00050
35 Bend 6 5 10 121.64533 0.00007
36 Bend 6 7 8 120.16074 0.00001
37 Bend 6 7 18 119.46562 -0.00001
38 Bend 7 6 17 120.96785 -0.00001
39 Bend 7 8 9 119.73807 0.00006
40 Bend 7 8 19 120.27726 -0.00002
41 Bend 8 7 18 120.37361 -0.00000
42 Bend 8 9 10 121.30690 0.00002
43 Bend 8 9 20 121.44585 -0.00010
44 Bend 9 8 19 119.98443 -0.00004
45 Bend 9 10 11 116.09446 -0.00034
46 Bend 10 9 20 117.24725 0.00008
47 Bend 10 11 12 121.79652 -0.00013
48 Bend 10 11 13 117.67981 0.00026
49 Bend 11 13 21 109.20777 -0.00016
50 Bend 12 11 13 120.51387 -0.00013
51 Bend 14 1 15 107.72405 0.00005
52 Bend 14 1 16 110.53819 0.00002
53 Bend 15 1 16 109.47777 0.00004
54 Torsion 1 2 4 5 178.19224 0.00007
55 Torsion 2 4 5 6 61.20158 -0.00001
56 Torsion 2 4 5 10 -121.92313 -0.00000
57 Torsion 3 2 1 14 -128.68735 0.00004
58 Torsion 3 2 1 15 112.85043 -0.00002
59 Torsion 3 2 1 16 -7.00716 -0.00000
60 Torsion 3 2 4 5 -1.48324 0.00005
61 Torsion 4 2 1 14 51.65391 0.00003
62 Torsion 4 2 1 15 -66.80832 -0.00003
63 Torsion 4 2 1 16 173.33410 -0.00002
64 Torsion 4 5 6 7 177.27749 0.00003
65 Torsion 4 5 6 17 -3.29551 0.00002
66 Torsion 4 5 10 9 -177.46246 -0.00002
67 Torsion 4 5 10 11 2.13912 -0.00002
68 Torsion 5 6 7 8 -0.04671 0.00000
69 Torsion 5 6 7 18 179.89470 -0.00001
70 Torsion 5 10 9 8 0.40686 0.00002
71 Torsion 5 10 9 20 -179.60632 0.00000
72 Torsion 5 10 11 12 169.73571 -0.00006
73 Torsion 5 10 11 13 -11.39788 -0.00009
74 Torsion 6 5 10 9 -0.66205 -0.00002
75 Torsion 6 5 10 11 178.93953 -0.00003
76 Torsion 6 7 8 9 -0.20023 -0.00001
77 Torsion 6 7 8 19 179.97806 -0.00001
78 Torsion 7 6 5 10 0.48989 0.00001
79 Torsion 7 8 9 10 0.01360 -0.00000
80 Torsion 7 8 9 20 -179.97267 0.00001
81 Torsion 8 7 6 17 -179.46567 0.00001
82 Torsion 8 9 10 11 -179.23508 0.00002
83 Torsion 9 8 7 18 179.85889 -0.00000
84 Torsion 9 10 11 12 -10.65702 -0.00006
85 Torsion 9 10 11 13 168.20938 -0.00010
86 Torsion 10 5 6 17 179.91688 0.00001
87 Torsion 10 9 8 19 179.83583 -0.00001
88 Torsion 10 11 13 21 1.74558 -0.00001
89 Torsion 11 10 9 20 0.75174 0.00000
90 Torsion 12 11 13 21 -179.37278 -0.00004
91 Torsion 17 6 7 18 0.47575 -0.00000
92 Torsion 18 7 8 19 0.03719 0.00000
93 Torsion 19 8 9 20 -0.15043 0.00001
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=pbe0 formula=C9H8O4 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 : 21
No. of electrons : 94
Alpha electrons : 47
Beta electrons : 47
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: 457
number of shells: 191
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-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.
--- ---------- --------- --------- ---------
C 0.70 49 20.0 434
O 0.60 49 18.0 434
H 0.35 45 21.0 434
Grid pruning is: on
Number of quadrature shells: 997
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 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.64157E-07
Largest S eigenvalue : 7.86474E-06
!! The overlap matrix has 5 vectors deemed linearly dependent with
eigenvalues:
4.64D-07 1.34D-06 3.48D-06 5.67D-06 7.86D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe0 formula=C9H8O4 charge=0 mult=1
Time after variat. SCF: 3275.3
Time prior to 1st pass: 3275.4
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.08 62083302
Stack Space remaining (MW): 62.26 62256188
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -648.1787199122 -1.43D+03 9.90D-05 5.35D-04 3335.9
d= 0,ls=0.0,diis 2 -648.1787964414 -7.65D-05 1.85D-05 3.49D-05 3394.4
d= 0,ls=0.0,diis 3 -648.1787896156 6.83D-06 1.26D-05 1.14D-04 3453.9
d= 0,ls=0.0,diis 4 -648.1787998577 -1.02D-05 2.05D-06 1.05D-06 3513.3
d= 0,ls=0.0,diis 5 -648.1787999499 -9.21D-08 6.63D-07 1.36D-07 3572.5
Total DFT energy = -648.178799949882
One electron energy = -2431.126791368565
Coulomb energy = 1088.354231216189
Exchange-Corr. energy = -85.540069428019
Nuclear repulsion energy = 780.133829630513
Numeric. integr. density = 93.999992354282
Total iterative time = 297.1s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.930175D+01
MO Center= -1.2D+00, 3.5D-01, 4.5D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.552835 4 O s 89 0.464186 4 O s
97 0.040732 4 O s
Vector 2 Occ=2.000000D+00 E=-1.925392D+01
MO Center= -9.2D-01, -2.3D+00, 1.5D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
349 0.552775 13 O s 350 0.464453 13 O s
358 0.031700 13 O s
Vector 3 Occ=2.000000D+00 E=-1.923239D+01
MO Center= -1.6D+00, 1.8D+00, -1.2D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.552750 3 O s 60 0.464516 3 O s
68 0.034498 3 O s
Vector 4 Occ=2.000000D+00 E=-1.919331D+01
MO Center= 1.1D+00, -3.0D+00, -5.0D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
320 0.552751 12 O s 321 0.464530 12 O s
329 0.034615 12 O s
Vector 5 Occ=2.000000D+00 E=-1.039224D+01
MO Center= -2.0D+00, 1.1D+00, -4.0D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565175 2 C s 31 0.455138 2 C s
39 0.078329 2 C s
Vector 6 Occ=2.000000D+00 E=-1.036354D+01
MO Center= 3.8D-01, -2.1D+00, -1.2D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
291 0.565210 11 C s 292 0.455026 11 C s
300 0.054813 11 C s 296 0.026053 11 C s
Vector 7 Occ=2.000000D+00 E=-1.032495D+01
MO Center= 1.6D-01, 4.7D-01, 3.6D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.565220 5 C s 118 0.454646 5 C s
126 0.047564 5 C s 122 0.029956 5 C s
Vector 8 Occ=2.000000D+00 E=-1.026761D+01
MO Center= 9.2D-01, -6.8D-01, 1.1D-01, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 0.565021 10 C s 263 0.454567 10 C s
271 0.037046 10 C s 267 0.032243 10 C s
Vector 9 Occ=2.000000D+00 E=-1.026002D+01
MO Center= -3.5D+00, 7.6D-01, -1.5D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565091 1 C s 2 0.455008 1 C s
10 0.055555 1 C s 14 0.031573 1 C s
6 0.027898 1 C s 43 -0.027399 2 C s
Vector 10 Occ=2.000000D+00 E=-1.025746D+01
MO Center= 2.1D+00, 1.8D+00, 5.3D-01, r^2= 8.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.555754 7 C s 176 0.447362 7 C s
146 0.099928 6 C s 147 0.080470 6 C s
184 0.041130 7 C s 180 0.031029 7 C s
Vector 11 Occ=2.000000D+00 E=-1.025557D+01
MO Center= 8.0D-01, 1.7D+00, 5.7D-01, r^2= 8.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.556173 6 C s 147 0.447570 6 C s
175 -0.099906 7 C s 176 -0.080374 7 C s
151 0.033982 6 C s 155 0.033416 6 C s
Vector 12 Occ=2.000000D+00 E=-1.025218D+01
MO Center= 2.3D+00, -5.3D-01, 6.8D-02, r^2= 5.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 0.561517 9 C s 234 0.451897 9 C s
204 0.062307 8 C s 205 0.050217 8 C s
238 0.033239 9 C s 242 0.031501 9 C s
Vector 13 Occ=2.000000D+00 E=-1.024912D+01
MO Center= 2.9D+00, 6.7D-01, 2.7D-01, r^2= 5.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 0.561216 8 C s 205 0.451715 8 C s
233 -0.062525 9 C s 234 -0.050249 9 C s
213 0.039489 8 C s 209 0.032707 8 C s
Vector 14 Occ=2.000000D+00 E=-1.182812D+00
MO Center= -1.3D+00, 7.1D-01, -3.7D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.418722 4 O s 97 0.255499 4 O s
64 0.229382 3 O s 35 0.196640 2 C s
68 0.147118 3 O s 89 -0.140162 4 O s
122 0.093618 5 C s 88 -0.090772 4 O s
31 -0.085979 2 C s 39 0.084557 2 C s
Vector 15 Occ=2.000000D+00 E=-1.141426D+00
MO Center= -2.7D-01, -2.1D+00, -5.1D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
354 0.408239 13 O s 325 0.241043 12 O s
358 0.242019 13 O s 296 0.221497 11 C s
350 -0.136912 13 O s 329 0.127655 12 O s
292 -0.095418 11 C s 349 -0.088770 13 O s
321 -0.081894 12 O s 64 -0.081421 3 O s
Vector 16 Occ=2.000000D+00 E=-1.097658D+00
MO Center= -1.5D+00, 1.2D+00, -5.7D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.416617 3 O s 93 -0.297203 4 O s
68 0.248806 3 O s 97 -0.197170 4 O s
60 -0.142231 3 O s 35 0.126573 2 C s
89 0.099187 4 O s 38 -0.094304 2 C pz
59 -0.092365 3 O s 37 0.086343 2 C py
Vector 17 Occ=2.000000D+00 E=-1.055768D+00
MO Center= 3.2D-01, -2.5D+00, -2.1D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 0.409766 12 O s 354 -0.314117 13 O s
329 0.282180 12 O s 358 -0.192942 13 O s
321 -0.140673 12 O s 297 0.111742 11 C px
350 0.105114 13 O s 296 0.098967 11 C s
320 -0.091265 12 O s 293 0.089159 11 C px
Vector 18 Occ=2.000000D+00 E=-9.178317D-01
MO Center= 1.3D+00, 4.9D-01, 2.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.215086 10 C s 122 0.213369 5 C s
238 0.200315 9 C s 151 0.196777 6 C s
180 0.197358 7 C s 209 0.182923 8 C s
93 -0.080642 4 O s 263 -0.080463 10 C s
271 0.078199 10 C s 118 -0.077459 5 C s
Vector 19 Occ=2.000000D+00 E=-8.321117D-01
MO Center= -9.6D-01, 7.0D-01, 7.8D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.270817 1 C s 35 0.201532 2 C s
209 0.181089 8 C s 122 -0.167417 5 C s
180 0.149767 7 C s 94 -0.126168 4 O px
68 -0.106958 3 O s 64 -0.104267 3 O s
238 0.104188 9 C s 2 -0.098447 1 C s
Vector 20 Occ=2.000000D+00 E=-8.129139D-01
MO Center= 1.1D+00, 3.5D-01, 2.6D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.278254 10 C s 151 -0.246402 6 C s
180 -0.223246 7 C s 238 0.200875 9 C s
263 -0.102084 10 C s 124 -0.088984 5 C py
147 0.088883 6 C s 6 0.087125 1 C s
296 0.085664 11 C s 176 0.084601 7 C s
Vector 21 Occ=2.000000D+00 E=-7.858041D-01
MO Center= -2.8D-01, 6.7D-01, 1.1D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.268112 1 C s 209 -0.233367 8 C s
122 0.190903 5 C s 151 0.173154 6 C s
238 -0.157254 9 C s 93 -0.111614 4 O s
2 -0.099362 1 C s 36 -0.090947 2 C px
205 0.085599 8 C s 10 0.080352 1 C s
Vector 22 Occ=2.000000D+00 E=-6.974366D-01
MO Center= -3.6D-01, 3.6D-01, 1.7D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.187744 4 O px 209 0.184007 8 C s
6 0.157748 1 C s 98 0.145732 4 O px
35 -0.143318 2 C s 296 -0.127202 11 C s
90 0.125160 4 O px 151 -0.121352 6 C s
267 -0.119330 10 C s 122 0.116860 5 C s
Vector 23 Occ=2.000000D+00 E=-6.808259D-01
MO Center= 1.2D+00, 2.5D-01, 2.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.239884 7 C s 238 -0.219119 9 C s
296 0.184327 11 C s 151 -0.154077 6 C s
124 -0.118557 5 C py 211 0.113053 8 C py
267 0.108127 10 C s 354 -0.104824 13 O s
268 -0.097993 10 C px 419 0.088645 18 H s
Vector 24 Occ=2.000000D+00 E=-6.452039D-01
MO Center= -3.4D-01, -1.5D+00, 1.6D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
355 0.246056 13 O px 296 0.207417 11 C s
351 0.164774 13 O px 359 0.158011 13 O px
449 -0.155659 21 H s 297 -0.130756 11 C px
325 -0.130634 12 O s 448 -0.127096 21 H s
356 -0.115057 13 O py 329 -0.109042 12 O s
Vector 25 Occ=2.000000D+00 E=-6.247789D-01
MO Center= 5.9D-01, 2.7D-01, 2.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.175631 5 C s 238 -0.149979 9 C s
269 0.146830 10 C py 35 0.142353 2 C s
123 0.127594 5 C px 151 -0.121877 6 C s
439 -0.103235 20 H s 265 0.100112 10 C py
242 -0.098205 9 C s 409 -0.097148 17 H s
Vector 26 Occ=2.000000D+00 E=-5.734874D-01
MO Center= 9.3D-01, -6.3D-02, 1.6D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.151049 8 C s 429 0.124327 19 H s
298 0.122345 11 C py 238 -0.120618 9 C s
93 -0.115481 4 O s 152 -0.115775 6 C px
356 0.108326 13 O py 296 0.106727 11 C s
180 -0.105985 7 C s 269 -0.105759 10 C py
Vector 27 Occ=2.000000D+00 E=-5.450851D-01
MO Center= -1.9D+00, 9.4D-01, -2.9D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.219130 2 C s 36 -0.165580 2 C px
65 -0.159250 3 O px 68 -0.159471 3 O s
7 0.151931 1 C px 14 -0.140967 1 C s
64 -0.134902 3 O s 69 -0.120474 3 O px
44 -0.113575 2 C px 32 -0.110589 2 C px
Vector 28 Occ=2.000000D+00 E=-5.428446D-01
MO Center= -3.9D-01, 8.2D-01, -1.4D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.192469 3 O s 68 0.170750 3 O s
35 -0.140542 2 C s 94 -0.140111 4 O px
67 -0.129454 3 O pz 95 -0.124281 4 O py
99 -0.117729 4 O py 98 -0.116295 4 O px
66 0.107464 3 O py 97 0.107858 4 O s
Vector 29 Occ=2.000000D+00 E=-5.365849D-01
MO Center= -7.5D-01, 6.0D-01, 5.3D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.199883 4 O pz 100 0.183431 4 O pz
92 0.134713 4 O pz 37 0.115518 2 C py
304 0.113878 11 C s 14 -0.112641 1 C s
66 0.101922 3 O py 38 0.092295 2 C pz
131 -0.092573 5 C px 188 -0.092138 7 C s
Vector 30 Occ=2.000000D+00 E=-5.116690D-01
MO Center= 9.5D-01, 7.6D-01, 1.5D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.160389 7 C py 210 0.143009 8 C px
419 0.130197 18 H s 296 -0.120635 11 C s
178 0.110439 7 C py 429 0.103156 19 H s
269 0.100078 10 C py 124 -0.099077 5 C py
206 0.099364 8 C px 66 0.096121 3 O py
Vector 31 Occ=2.000000D+00 E=-4.975191D-01
MO Center= -7.2D-01, 6.6D-01, -1.3D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.159212 3 O pz 37 0.132240 2 C py
71 0.116623 3 O pz 181 -0.110375 7 C px
63 0.108702 3 O pz 379 0.105010 14 H s
211 -0.102058 8 C py 240 0.099394 9 C py
9 0.097456 1 C pz 68 -0.097445 3 O s
Vector 32 Occ=2.000000D+00 E=-4.763750D-01
MO Center= 4.1D-02, -1.7D+00, -1.3D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
299 0.223602 11 C pz 357 0.189446 13 O pz
361 0.161113 13 O pz 295 0.144234 11 C pz
353 0.126191 13 O pz 328 0.119786 12 O pz
327 -0.118969 12 O py 303 0.113070 11 C pz
332 0.103593 12 O pz 270 0.098967 10 C pz
Vector 33 Occ=2.000000D+00 E=-4.720226D-01
MO Center= 9.1D-01, -9.5D-02, 1.2D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.155910 6 C py 409 0.139672 17 H s
439 -0.139410 20 H s 240 0.122304 9 C py
239 -0.114294 9 C px 408 0.108696 17 H s
149 0.107234 6 C py 267 0.105129 10 C s
438 -0.104681 20 H s 122 -0.102228 5 C s
Vector 34 Occ=2.000000D+00 E=-4.644274D-01
MO Center= 6.4D-01, -1.4D+00, -1.5D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 0.214518 12 O s 325 0.189277 12 O s
327 -0.184405 12 O py 297 -0.136247 11 C px
323 -0.129967 12 O py 331 -0.126040 12 O py
326 0.120439 12 O px 328 -0.119346 12 O pz
298 0.114371 11 C py 239 -0.098046 9 C px
Vector 35 Occ=2.000000D+00 E=-4.570019D-01
MO Center= -2.1D+00, 4.7D-01, -3.0D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.173832 1 C py 399 0.149016 16 H s
96 -0.136784 4 O pz 68 0.135446 3 O s
66 0.126628 3 O py 67 -0.123469 3 O pz
389 -0.123072 15 H s 4 0.120312 1 C py
14 0.114511 1 C s 100 -0.114248 4 O pz
Vector 36 Occ=2.000000D+00 E=-4.481329D-01
MO Center= -1.7D+00, 7.5D-01, -6.2D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
399 0.184510 16 H s 7 -0.165073 1 C px
94 -0.141445 4 O px 9 -0.136414 1 C pz
398 0.128194 16 H s 98 -0.127412 4 O px
210 0.118391 8 C px 123 0.117497 5 C px
3 -0.112705 1 C px 93 0.108625 4 O s
Vector 37 Occ=2.000000D+00 E=-4.340408D-01
MO Center= -1.5D+00, 5.8D-01, 8.2D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.182679 4 O py 99 0.179727 4 O py
128 -0.158676 5 C py 379 -0.153827 14 H s
389 0.149972 15 H s 9 -0.148108 1 C pz
8 -0.127347 1 C py 91 0.123932 4 O py
66 0.108798 3 O py 211 -0.107726 8 C py
Vector 38 Occ=2.000000D+00 E=-4.286588D-01
MO Center= 6.3D-01, -4.3D-01, 2.2D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
356 0.220907 13 O py 358 -0.163654 13 O s
360 0.164101 13 O py 352 0.150829 13 O py
354 -0.137574 13 O s 181 0.130491 7 C px
419 0.123617 18 H s 152 -0.121042 6 C px
449 0.120125 21 H s 182 0.109901 7 C py
Vector 39 Occ=2.000000D+00 E=-4.081485D-01
MO Center= 1.5D-01, 6.1D-01, -6.1D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.148521 3 O pz 183 -0.125309 7 C pz
125 -0.118579 5 C pz 154 -0.116201 6 C pz
66 0.115366 3 O py 71 0.115790 3 O pz
241 -0.113970 9 C pz 70 0.104582 3 O py
37 0.099883 2 C py 63 0.100138 3 O pz
Vector 40 Occ=2.000000D+00 E=-3.976560D-01
MO Center= 1.3D+00, 5.5D-01, 1.5D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.144197 7 C py 240 0.132849 9 C py
439 -0.116099 20 H s 212 -0.115309 8 C pz
211 -0.104530 8 C py 186 0.098775 7 C py
178 0.097407 7 C py 66 -0.093673 3 O py
124 0.090358 5 C py 236 0.089730 9 C py
Vector 41 Occ=2.000000D+00 E=-3.883283D-01
MO Center= 9.0D-01, -4.4D-02, 1.6D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
356 0.162266 13 O py 268 0.147536 10 C px
210 0.143944 8 C px 239 -0.143074 9 C px
360 0.126996 13 O py 429 0.122461 19 H s
352 0.110286 13 O py 152 0.109404 6 C px
181 -0.108576 7 C px 94 0.106819 4 O px
Vector 42 Occ=2.000000D+00 E=-3.631222D-01
MO Center= -1.3D-01, 2.6D-01, -2.6D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 0.224577 5 C py 95 -0.202017 4 O py
99 -0.201287 4 O py 91 -0.137026 4 O py
66 0.134977 3 O py 96 -0.134538 4 O pz
100 -0.135079 4 O pz 67 0.125147 3 O pz
356 -0.125616 13 O py 70 0.119355 3 O py
Vector 43 Occ=2.000000D+00 E=-3.393181D-01
MO Center= 6.9D-02, -2.2D+00, -9.7D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
357 0.304132 13 O pz 361 0.278900 13 O pz
328 -0.260268 12 O pz 332 -0.220025 12 O pz
353 0.202788 13 O pz 324 -0.173276 12 O pz
355 0.080791 13 O px 299 -0.079110 11 C pz
359 0.074931 13 O px 356 -0.072831 13 O py
Vector 44 Occ=2.000000D+00 E=-3.296669D-01
MO Center= -1.6D+00, 1.4D+00, -7.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.359666 3 O px 69 0.322875 3 O px
61 0.243630 3 O px 14 0.217184 1 C s
43 -0.164667 2 C s 44 0.145602 2 C px
95 -0.124809 4 O py 99 -0.114843 4 O py
67 0.113495 3 O pz 71 0.105269 3 O pz
Vector 45 Occ=2.000000D+00 E=-3.005987D-01
MO Center= 8.9D-01, -2.3D+00, -2.9D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
326 0.289026 12 O px 330 0.257460 12 O px
327 0.238458 12 O py 331 0.217814 12 O py
322 0.196690 12 O px 323 0.161441 12 O py
304 -0.123486 11 C s 355 0.123646 13 O px
269 0.122274 10 C py 300 -0.110335 11 C s
Vector 46 Occ=2.000000D+00 E=-2.908693D-01
MO Center= 1.3D+00, -7.8D-02, 1.4D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
270 0.222470 10 C pz 183 -0.197654 7 C pz
274 0.171423 10 C pz 187 -0.160872 7 C pz
241 0.141359 9 C pz 154 -0.140326 6 C pz
266 0.138803 10 C pz 328 -0.129044 12 O pz
179 -0.124593 7 C pz 327 0.125119 12 O py
Vector 47 Occ=2.000000D+00 E=-2.858304D-01
MO Center= 1.3D+00, 5.6D-01, 3.0D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.220953 5 C pz 212 -0.218608 8 C pz
129 0.188425 5 C pz 216 -0.181111 8 C pz
154 0.170866 6 C pz 241 -0.164500 9 C pz
158 0.139519 6 C pz 121 0.138195 5 C pz
208 -0.137809 8 C pz 245 -0.129360 9 C pz
Vector 48 Occ=0.000000D+00 E=-6.079431D-02
MO Center= 1.1D+00, -2.4D-01, 1.4D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 0.449321 10 C pz 133 -0.341365 5 C pz
187 0.270537 7 C pz 191 0.262908 7 C pz
274 0.244182 10 C pz 43 -0.227858 2 C s
131 -0.228590 5 C px 249 -0.225736 9 C pz
303 0.209290 11 C pz 183 0.201919 7 C pz
Vector 49 Occ=0.000000D+00 E=-3.534184D-02
MO Center= 3.1D-01, 8.0D-01, 6.7D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.658970 2 C s 14 -0.584146 1 C s
162 -0.459611 6 C pz 133 0.366738 5 C pz
131 0.359481 5 C px 217 0.328566 8 C s
160 -0.317489 6 C px 188 0.306095 7 C s
41 -0.282501 2 C py 249 -0.280618 9 C pz
Vector 50 Occ=0.000000D+00 E=-1.660980D-02
MO Center= -9.7D-01, 9.4D-01, 2.4D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.990710 1 C s 381 -0.717940 14 H s
411 -0.677983 17 H s 217 0.541415 8 C s
131 0.490170 5 C px 160 -0.410094 6 C px
44 0.387043 2 C px 391 0.340833 15 H s
42 0.318917 2 C pz 161 0.316803 6 C py
Vector 51 Occ=0.000000D+00 E=-1.086725D-02
MO Center= -2.7D+00, 8.0D-01, 4.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.620997 1 C s 217 1.293961 8 C s
381 -1.218034 14 H s 43 -1.211053 2 C s
411 -1.168880 17 H s 391 -1.033482 15 H s
160 -0.940164 6 C px 401 -0.628816 16 H s
246 0.572537 9 C s 190 0.517250 7 C py
Vector 52 Occ=0.000000D+00 E= 1.311155D-03
MO Center= 2.2D+00, 2.1D+00, 6.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.093875 1 C s 43 -2.468861 2 C s
421 2.446991 18 H s 217 -2.220363 8 C s
190 -1.795080 7 C py 431 1.794596 19 H s
131 -1.473625 5 C px 188 -1.180917 7 C s
160 1.032635 6 C px 411 0.964343 17 H s
Vector 53 Occ=0.000000D+00 E= 1.710795D-02
MO Center= 1.4D+00, 9.7D-01, 5.2D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
411 3.423091 17 H s 217 2.795765 8 C s
431 -2.691273 19 H s 161 -2.227410 6 C py
159 -2.202369 6 C s 218 1.931134 8 C px
441 -1.887863 20 H s 189 -1.819755 7 C px
248 -1.638930 9 C py 421 1.087158 18 H s
Vector 54 Occ=0.000000D+00 E= 2.551133D-02
MO Center= -2.3D+00, 6.9D-01, 3.2D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.249729 1 C s 43 -4.467693 2 C s
401 -2.743120 16 H s 451 1.891630 21 H s
411 1.833377 17 H s 131 -1.743688 5 C px
160 1.576285 6 C px 248 1.372226 9 C py
421 -1.267753 18 H s 161 -1.248239 6 C py
Vector 55 Occ=0.000000D+00 E= 3.273525D-02
MO Center= -1.9D+00, 4.9D-01, 1.5D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.785290 1 C s 43 -4.791823 2 C s
381 -3.174241 14 H s 44 2.382149 2 C px
431 -2.127993 19 H s 15 1.802267 1 C px
411 1.778665 17 H s 218 1.680372 8 C px
160 1.641556 6 C px 391 1.582101 15 H s
Vector 56 Occ=0.000000D+00 E= 3.357596D-02
MO Center= 3.0D-01, 8.6D-01, 2.3D-01, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
421 -4.405443 18 H s 14 4.318337 1 C s
43 -3.442039 2 C s 190 3.377109 7 C py
411 2.845822 17 H s 441 2.857476 20 H s
248 2.233116 9 C py 161 -2.206485 6 C py
277 -1.535019 10 C py 401 1.502687 16 H s
Vector 57 Occ=0.000000D+00 E= 4.340175D-02
MO Center= 5.1D-01, -5.6D-01, 9.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 1.576919 15 H s 401 -1.240965 16 H s
14 -1.113445 1 C s 451 -0.899981 21 H s
431 0.865209 19 H s 220 0.786983 8 C pz
191 -0.780711 7 C pz 133 -0.772705 5 C pz
162 0.675891 6 C pz 421 -0.676702 18 H s
Vector 58 Occ=0.000000D+00 E= 4.653110D-02
MO Center= -4.9D-01, 3.3D-01, 2.6D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.505094 1 C s 43 -5.038285 2 C s
391 -2.178109 15 H s 401 2.177728 16 H s
44 2.069746 2 C px 188 -1.993037 7 C s
441 -1.920339 20 H s 421 1.817216 18 H s
411 -1.720726 17 H s 131 -1.597357 5 C px
Vector 59 Occ=0.000000D+00 E= 5.072998D-02
MO Center= 4.3D-01, 7.4D-03, 1.0D-01, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.861142 1 C s 43 -7.853631 2 C s
218 -4.417793 8 C px 431 4.341702 19 H s
441 -4.226495 20 H s 217 4.136270 8 C s
159 -3.877749 6 C s 44 3.845223 2 C px
247 3.185749 9 C px 15 3.006576 1 C px
Vector 60 Occ=0.000000D+00 E= 5.765935D-02
MO Center= 2.3D-01, 7.3D-01, -4.2D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.609348 1 C s 44 4.126440 2 C px
217 -3.424254 8 C s 160 2.785148 6 C px
431 -2.764023 19 H s 421 2.685853 18 H s
441 2.671141 20 H s 159 2.605973 6 C s
190 -2.548365 7 C py 381 2.390878 14 H s
Vector 61 Occ=0.000000D+00 E= 6.267952D-02
MO Center= -5.6D-01, 1.3D-01, 7.8D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 4.345888 5 C px 451 2.738315 21 H s
391 -2.710747 15 H s 14 2.188139 1 C s
411 -2.088964 17 H s 401 2.048567 16 H s
101 1.817106 4 O s 160 -1.624332 6 C px
161 1.562157 6 C py 132 -1.301272 5 C py
Vector 62 Occ=0.000000D+00 E= 7.111316D-02
MO Center= -1.5D-02, 8.2D-01, -6.5D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
411 3.225738 17 H s 160 2.805706 6 C px
421 -2.704493 18 H s 188 -2.223258 7 C s
431 2.230565 19 H s 304 1.809146 11 C s
381 -1.709936 14 H s 190 1.647224 7 C py
247 1.537934 9 C px 159 -1.495707 6 C s
Vector 63 Occ=0.000000D+00 E= 8.027174D-02
MO Center= -5.8D-01, -7.2D-01, 1.2D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.541883 2 C s 14 -6.881175 1 C s
131 5.015490 5 C px 217 4.620186 8 C s
441 -4.420136 20 H s 160 -3.790108 6 C px
188 3.405237 7 C s 248 -3.175297 9 C py
159 -3.157278 6 C s 15 -3.032530 1 C px
Vector 64 Occ=0.000000D+00 E= 8.418697D-02
MO Center= 3.8D-01, 1.8D-01, -2.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 3.160574 10 C pz 133 -2.528613 5 C pz
14 -2.178792 1 C s 411 1.891200 17 H s
307 -1.798506 11 C pz 304 -1.780687 11 C s
188 1.703367 7 C s 249 -1.674103 9 C pz
45 -1.546159 2 C py 131 -1.541606 5 C px
Vector 65 Occ=0.000000D+00 E= 9.307787D-02
MO Center= -1.9D+00, 4.9D-01, 1.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 6.110315 7 C s 304 -5.126964 11 C s
217 4.977678 8 C s 381 -3.739406 14 H s
17 3.556424 1 C pz 160 -3.316141 6 C px
130 -2.997004 5 C s 44 -2.973239 2 C px
277 -2.844639 10 C py 246 -2.188252 9 C s
Vector 66 Occ=0.000000D+00 E= 9.434794D-02
MO Center= -6.7D-01, 7.6D-01, -4.2D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.712985 1 C s 44 3.861751 2 C px
131 2.885950 5 C px 46 2.497190 2 C pz
421 2.296733 18 H s 190 -2.277934 7 C py
133 2.239112 5 C pz 278 -2.193565 10 C pz
217 -2.093398 8 C s 16 1.979392 1 C py
Vector 67 Occ=0.000000D+00 E= 1.006502D-01
MO Center= -1.3D+00, 9.7D-02, -3.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.311064 2 C s 304 15.392502 11 C s
188 -10.892570 7 C s 14 -9.930631 1 C s
159 -6.834331 6 C s 277 6.664265 10 C py
219 6.476103 8 C py 247 5.372280 9 C px
190 5.182392 7 C py 15 -4.784859 1 C px
Vector 68 Occ=0.000000D+00 E= 1.047149D-01
MO Center= 1.6D+00, 1.1D+00, 3.2D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 8.847053 8 C s 131 6.094233 5 C px
190 5.437718 7 C py 159 -4.575335 6 C s
160 -4.359526 6 C px 14 3.973666 1 C s
421 -3.872871 18 H s 219 3.452074 8 C py
304 3.374581 11 C s 44 3.227893 2 C px
Vector 69 Occ=0.000000D+00 E= 1.078872D-01
MO Center= -4.6D-01, 7.1D-01, 3.3D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.873965 6 C s 217 -10.774647 8 C s
189 6.615339 7 C px 131 -5.334322 5 C px
161 4.954355 6 C py 275 4.877820 10 C s
130 4.615341 5 C s 411 -4.466144 17 H s
190 -4.385291 7 C py 43 3.711160 2 C s
Vector 70 Occ=0.000000D+00 E= 1.164603D-01
MO Center= -2.9D-01, 6.2D-01, 2.7D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.441576 1 C s 217 17.387552 8 C s
188 14.022167 7 C s 304 -12.900349 11 C s
43 -12.421538 2 C s 160 -9.951693 6 C px
130 -6.276129 5 C s 44 5.760702 2 C px
132 -5.677288 5 C py 159 -5.554671 6 C s
Vector 71 Occ=0.000000D+00 E= 1.225897D-01
MO Center= 9.1D-01, 3.9D-01, 3.6D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 6.742590 7 C s 304 -6.090892 11 C s
160 -5.615886 6 C px 411 -4.840035 17 H s
218 -4.309184 8 C px 431 3.732165 19 H s
246 -3.535689 9 C s 130 -3.506923 5 C s
276 -3.192341 10 C px 451 3.135723 21 H s
Vector 72 Occ=0.000000D+00 E= 1.242062D-01
MO Center= 1.6D+00, -1.2D-01, 2.6D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 15.254993 7 C s 304 -15.330988 11 C s
218 10.405725 8 C px 159 10.197526 6 C s
219 -8.602457 8 C py 431 -8.306274 19 H s
43 8.187650 2 C s 247 -7.449893 9 C px
14 -7.368047 1 C s 246 -6.078638 9 C s
Vector 73 Occ=0.000000D+00 E= 1.290922D-01
MO Center= 8.8D-01, 6.9D-01, 2.8D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
411 5.980438 17 H s 217 5.950663 8 C s
161 -4.700026 6 C py 431 -4.151032 19 H s
218 3.912037 8 C px 159 -3.360580 6 C s
44 -3.010490 2 C px 248 -2.935956 9 C py
189 -2.912254 7 C px 391 -2.466377 15 H s
Vector 74 Occ=0.000000D+00 E= 1.316455D-01
MO Center= 1.9D+00, 1.2D+00, 4.1D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 11.146521 11 C s 190 10.896479 7 C py
188 -9.930598 7 C s 421 -9.596829 18 H s
43 -7.011731 2 C s 159 -6.362584 6 C s
248 6.300584 9 C py 219 5.434431 8 C py
441 4.752689 20 H s 277 4.650248 10 C py
Vector 75 Occ=0.000000D+00 E= 1.363905D-01
MO Center= 4.5D-01, -6.1D-02, 4.5D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 7.684565 8 C s 14 -6.307703 1 C s
441 -4.931110 20 H s 44 -4.802295 2 C px
189 -4.671627 7 C px 248 -4.318701 9 C py
451 -4.197273 21 H s 160 -3.604119 6 C px
131 -3.361967 5 C px 246 3.254087 9 C s
Vector 76 Occ=0.000000D+00 E= 1.395991D-01
MO Center= -1.1D-01, 4.8D-01, 2.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.851462 8 C s 159 -3.820597 6 C s
160 -3.247834 6 C px 14 -2.773422 1 C s
381 2.722503 14 H s 17 -2.674343 1 C pz
401 -2.658145 16 H s 451 2.586970 21 H s
189 -2.473485 7 C px 411 -2.181903 17 H s
Vector 77 Occ=0.000000D+00 E= 1.415632D-01
MO Center= -1.1D+00, 6.9D-01, 2.7D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 21.346730 1 C s 43 -14.713759 2 C s
188 -10.338497 7 C s 160 8.004073 6 C px
44 5.985352 2 C px 217 -5.324071 8 C s
304 4.894064 11 C s 130 4.501334 5 C s
401 -4.372569 16 H s 411 4.258653 17 H s
Vector 78 Occ=0.000000D+00 E= 1.465696D-01
MO Center= 2.1D-01, -5.3D-01, 8.4D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 14.931259 8 C s 159 -9.171973 6 C s
14 -8.128234 1 C s 189 -7.274080 7 C px
160 -6.996459 6 C px 190 5.502425 7 C py
391 4.329129 15 H s 304 4.276223 11 C s
219 3.797316 8 C py 246 3.328734 9 C s
Vector 79 Occ=0.000000D+00 E= 1.514448D-01
MO Center= -1.0D+00, 1.3D+00, -9.2D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.560430 1 C s 44 8.791281 2 C px
43 -6.729394 2 C s 217 -6.434089 8 C s
160 5.592465 6 C px 133 4.397401 5 C pz
401 4.097541 16 H s 15 3.998715 1 C px
162 -3.868169 6 C pz 451 -3.754429 21 H s
Vector 80 Occ=0.000000D+00 E= 1.525318D-01
MO Center= 5.8D-01, -1.1D-01, 2.0D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 7.957613 20 H s 247 -7.107623 9 C px
219 -6.267845 8 C py 217 -6.220963 8 C s
248 6.148859 9 C py 14 -5.936095 1 C s
44 -5.776831 2 C px 189 5.442920 7 C px
305 -4.842901 11 C px 131 -4.814552 5 C px
Vector 81 Occ=0.000000D+00 E= 1.597563D-01
MO Center= -6.6D-01, 2.4D-01, 3.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.639939 1 C s 43 -17.557803 2 C s
217 -8.095160 8 C s 44 7.726412 2 C px
160 6.762637 6 C px 188 -5.892082 7 C s
132 4.874840 5 C py 248 4.606815 9 C py
15 4.403340 1 C px 381 -4.189024 14 H s
Vector 82 Occ=0.000000D+00 E= 1.646336D-01
MO Center= 6.8D-01, -8.0D-01, -2.1D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.116856 2 C s 14 -13.459301 1 C s
188 8.269000 7 C s 304 -7.455389 11 C s
217 6.693663 8 C s 130 -6.421902 5 C s
218 6.233868 8 C px 431 -5.679088 19 H s
305 5.341096 11 C px 246 -5.291958 9 C s
Vector 83 Occ=0.000000D+00 E= 1.710791D-01
MO Center= -6.4D-01, 5.9D-01, 5.5D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 11.845546 8 C s 219 8.677657 8 C py
159 -8.597819 6 C s 189 -8.040846 7 C px
188 -6.995874 7 C s 304 4.821797 11 C s
160 -4.659055 6 C px 246 4.527112 9 C s
391 4.384459 15 H s 277 4.014444 10 C py
Vector 84 Occ=0.000000D+00 E= 1.729168D-01
MO Center= -3.7D-01, 3.5D-01, 4.6D-02, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 26.525820 8 C s 159 -19.395692 6 C s
160 -13.391630 6 C px 189 -10.677359 7 C px
190 10.618463 7 C py 218 -9.372183 8 C px
275 -9.356121 10 C s 131 9.086872 5 C px
441 -8.773641 20 H s 130 -8.609039 5 C s
Vector 85 Occ=0.000000D+00 E= 1.842805D-01
MO Center= -2.2D-01, 2.7D-01, 2.2D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.135255 1 C s 188 -12.618398 7 C s
217 -12.667457 8 C s 43 -8.266093 2 C s
161 7.891773 6 C py 159 7.217222 6 C s
44 7.181004 2 C px 218 6.976618 8 C px
411 -6.641265 17 H s 160 5.592948 6 C px
Vector 86 Occ=0.000000D+00 E= 1.873319D-01
MO Center= -3.3D-02, 4.4D-01, -1.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 34.404453 1 C s 43 -29.823820 2 C s
44 14.601515 2 C px 217 11.490316 8 C s
15 8.937600 1 C px 160 -7.460456 6 C px
159 -7.165501 6 C s 304 -5.822196 11 C s
218 -4.387302 8 C px 131 4.239822 5 C px
Vector 87 Occ=0.000000D+00 E= 1.910276D-01
MO Center= 8.7D-01, 4.8D-01, 2.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 24.373151 8 C s 159 -18.104531 6 C s
189 -15.538458 7 C px 304 9.639390 11 C s
275 -8.338883 10 C s 219 8.206582 8 C py
190 7.307592 7 C py 131 -7.054836 5 C px
43 -6.861298 2 C s 161 -6.378958 6 C py
Vector 88 Occ=0.000000D+00 E= 1.941529D-01
MO Center= 7.0D-01, 6.1D-01, 2.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.060255 1 C s 44 14.570013 2 C px
131 11.870980 5 C px 277 -7.443009 10 C py
130 -6.168394 5 C s 246 -4.946723 9 C s
43 -4.873108 2 C s 15 4.079295 1 C px
133 3.928826 5 C pz 247 3.268564 9 C px
Vector 89 Occ=0.000000D+00 E= 1.975645D-01
MO Center= 1.6D-01, 1.1D-01, 2.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -23.601905 2 C s 14 22.972325 1 C s
217 17.203601 8 C s 159 -9.509260 6 C s
131 -8.810626 5 C px 189 -8.774052 7 C px
44 8.482183 2 C px 304 -7.896361 11 C s
132 -5.013954 5 C py 247 -4.876140 9 C px
Vector 90 Occ=0.000000D+00 E= 2.017124D-01
MO Center= -1.9D-01, 1.5D-02, 4.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 -23.523020 11 C s 188 23.071175 7 C s
14 18.807517 1 C s 43 -18.420520 2 C s
277 -12.667456 10 C py 246 -11.158485 9 C s
276 -11.164644 10 C px 219 -10.843789 8 C py
130 -7.700382 5 C s 133 -7.310602 5 C pz
Vector 91 Occ=0.000000D+00 E= 2.062834D-01
MO Center= 5.1D-01, 3.8D-01, 3.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -26.111438 8 C s 14 25.746388 1 C s
43 -25.467774 2 C s 159 16.929007 6 C s
188 -16.582404 7 C s 189 13.552875 7 C px
130 13.186829 5 C s 160 12.565025 6 C px
161 10.183702 6 C py 304 9.472625 11 C s
Vector 92 Occ=0.000000D+00 E= 2.139382D-01
MO Center= -1.0D+00, 9.4D-02, 1.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 29.268394 8 C s 159 -18.259270 6 C s
43 -17.368793 2 C s 14 16.087314 1 C s
189 -13.063925 7 C px 160 -11.780883 6 C px
130 -9.336439 5 C s 188 8.419663 7 C s
275 -7.101160 10 C s 132 -6.739751 5 C py
Vector 93 Occ=0.000000D+00 E= 2.164915D-01
MO Center= 3.6D-01, 2.8D-01, -8.1D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 26.167215 1 C s 44 17.160720 2 C px
278 -10.511407 10 C pz 43 -9.727328 2 C s
217 -9.717608 8 C s 133 9.612021 5 C pz
131 8.558489 5 C px 160 8.212748 6 C px
15 6.166528 1 C px 132 -6.073344 5 C py
Vector 94 Occ=0.000000D+00 E= 2.273940D-01
MO Center= -3.8D-01, 8.4D-01, -1.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 38.345191 8 C s 160 -24.260012 6 C px
188 19.724694 7 C s 159 -18.070449 6 C s
43 -15.427883 2 C s 189 -13.647332 7 C px
130 -11.935541 5 C s 276 -10.530443 10 C px
304 -9.906955 11 C s 278 -8.804977 10 C pz
Vector 95 Occ=0.000000D+00 E= 2.411872D-01
MO Center= 3.1D-01, -4.9D-01, 4.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 7.739230 8 C s 131 -6.614517 5 C px
189 -6.092753 7 C px 133 -5.110890 5 C pz
304 -5.098753 11 C s 159 -4.493990 6 C s
43 -4.025905 2 C s 161 -4.001386 6 C py
277 -4.009898 10 C py 305 -4.001379 11 C px
Vector 96 Occ=0.000000D+00 E= 2.431282D-01
MO Center= -5.8D-01, 7.4D-01, 2.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 46.285218 8 C s 159 -29.919341 6 C s
160 -24.799685 6 C px 189 -19.102400 7 C px
130 -15.202294 5 C s 131 15.027885 5 C px
190 14.531378 7 C py 275 -12.107065 10 C s
14 9.735460 1 C s 188 9.697746 7 C s
Vector 97 Occ=0.000000D+00 E= 2.497953D-01
MO Center= 8.1D-01, 2.6D-01, 7.5D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -34.921596 8 C s 159 33.703183 6 C s
304 -29.576717 11 C s 188 29.029221 7 C s
14 -23.745886 1 C s 219 -23.567277 8 C py
43 19.957099 2 C s 189 19.243771 7 C px
246 -16.534804 9 C s 190 -16.046171 7 C py
Vector 98 Occ=0.000000D+00 E= 2.537769D-01
MO Center= 1.3D+00, 1.7D-01, 2.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 36.609356 8 C s 159 -30.466546 6 C s
189 -21.643714 7 C px 219 16.975659 8 C py
304 15.529138 11 C s 190 14.680408 7 C py
275 -12.767374 10 C s 131 11.988115 5 C px
161 -11.101832 6 C py 160 -10.239887 6 C px
Vector 99 Occ=0.000000D+00 E= 2.600928D-01
MO Center= 4.9D-01, 2.4D-02, 1.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 -44.549285 11 C s 188 42.784781 7 C s
219 -18.849314 8 C py 247 -16.883924 9 C px
277 -15.938723 10 C py 159 15.546475 6 C s
14 14.187128 1 C s 246 -12.528639 9 C s
248 -10.866821 9 C py 306 -9.967562 11 C py
Vector 100 Occ=0.000000D+00 E= 2.665003D-01
MO Center= 2.3D-01, -2.5D-01, -1.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 48.919401 7 C s 304 -42.699923 11 C s
217 35.514460 8 C s 160 -20.644507 6 C px
130 -16.956752 5 C s 276 -14.841132 10 C px
132 -14.662535 5 C py 248 -14.600231 9 C py
277 -13.808662 10 C py 247 -13.479187 9 C px
Vector 101 Occ=0.000000D+00 E= 2.733450D-01
MO Center= -1.2D+00, 2.1D-01, -2.7D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 26.061906 8 C s 188 22.419092 7 C s
160 -16.011065 6 C px 130 -14.701988 5 C s
131 13.462870 5 C px 159 -13.179030 6 C s
304 -12.871479 11 C s 43 11.928049 2 C s
14 -9.871872 1 C s 189 -8.992781 7 C px
Vector 102 Occ=0.000000D+00 E= 2.833595D-01
MO Center= 7.8D-01, 1.4D+00, 4.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 17.806162 7 C s 304 -17.318243 11 C s
131 11.724360 5 C px 160 -11.775670 6 C px
190 -11.061743 7 C py 43 10.936034 2 C s
130 -10.776532 5 C s 217 9.745388 8 C s
421 8.900536 18 H s 276 -8.093010 10 C px
Vector 103 Occ=0.000000D+00 E= 2.892575D-01
MO Center= 4.9D-01, -6.6D-01, 3.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -15.029596 7 C s 160 13.679820 6 C px
131 -12.049492 5 C px 217 -10.703338 8 C s
304 10.086827 11 C s 130 9.515506 5 C s
246 7.886709 9 C s 247 7.794371 9 C px
441 -6.663902 20 H s 14 6.584720 1 C s
Vector 104 Occ=0.000000D+00 E= 2.919479D-01
MO Center= -6.5D-01, -3.5D-01, -7.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.555291 2 C s 14 -12.509780 1 C s
39 6.297465 2 C s 44 -5.127999 2 C px
72 -4.379133 3 O s 101 -4.104212 4 O s
15 -3.950240 1 C px 277 3.366882 10 C py
248 -2.637455 9 C py 391 -2.375199 15 H s
Vector 105 Occ=0.000000D+00 E= 3.017314D-01
MO Center= -7.5D-01, 1.2D-01, -3.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 7.576250 8 C s 159 -6.858921 6 C s
218 -6.396119 8 C px 131 6.276844 5 C px
160 -6.046312 6 C px 247 5.329089 9 C px
219 4.515418 8 C py 43 3.958358 2 C s
275 -3.807624 10 C s 248 -3.712776 9 C py
Vector 106 Occ=0.000000D+00 E= 3.082852D-01
MO Center= -3.5D-01, -1.2D+00, 2.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 25.681587 1 C s 43 -15.309915 2 C s
159 -15.029327 6 C s 217 12.623563 8 C s
188 -11.547802 7 C s 44 11.120013 2 C px
190 9.362197 7 C py 219 8.246741 8 C py
247 8.089214 9 C px 304 7.752688 11 C s
Vector 107 Occ=0.000000D+00 E= 3.113166D-01
MO Center= 5.0D-01, -1.6D-01, 2.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 44.174488 8 C s 159 -30.075821 6 C s
189 -21.491886 7 C px 160 -17.637964 6 C px
161 -14.601285 6 C py 190 13.722525 7 C py
275 -13.237972 10 C s 219 10.700090 8 C py
130 -10.472839 5 C s 248 -9.862394 9 C py
Vector 108 Occ=0.000000D+00 E= 3.129638D-01
MO Center= 3.4D-01, -1.8D+00, -4.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
306 -5.236141 11 C py 14 5.046315 1 C s
218 4.829936 8 C px 304 -4.840511 11 C s
190 -4.614123 7 C py 248 -3.830848 9 C py
188 3.758008 7 C s 132 -3.445620 5 C py
450 -3.113611 21 H s 160 3.064838 6 C px
Vector 109 Occ=0.000000D+00 E= 3.174581D-01
MO Center= -8.8D-01, 4.3D-01, -5.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 23.529442 1 C s 217 21.822606 8 C s
43 -18.083164 2 C s 160 -13.450990 6 C px
159 -11.239804 6 C s 304 -9.998197 11 C s
188 9.750621 7 C s 218 -7.840688 8 C px
130 -7.261973 5 C s 189 -6.624128 7 C px
Vector 110 Occ=0.000000D+00 E= 3.218038D-01
MO Center= -5.3D-01, -8.5D-01, 1.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 11.703796 8 C s 159 -9.709800 6 C s
304 8.843624 11 C s 218 -8.165277 8 C px
160 -7.645814 6 C px 276 -6.043252 10 C px
247 5.913838 9 C px 362 -5.577480 13 O s
189 -5.336471 7 C px 101 -5.000822 4 O s
Vector 111 Occ=0.000000D+00 E= 3.244798D-01
MO Center= -3.7D-01, 6.9D-01, -2.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 29.520800 1 C s 43 -28.260303 2 C s
159 14.766888 6 C s 217 -14.364114 8 C s
218 11.167845 8 C px 160 10.661624 6 C px
131 -9.026225 5 C px 275 8.263825 10 C s
277 -8.111314 10 C py 190 -7.897902 7 C py
Vector 112 Occ=0.000000D+00 E= 3.307331D-01
MO Center= 6.7D-01, -7.6D-01, -2.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 36.125438 8 C s 160 -20.468022 6 C px
43 -19.460751 2 C s 159 -18.894437 6 C s
189 -13.882435 7 C px 218 -12.729044 8 C px
14 11.917555 1 C s 188 11.569610 7 C s
130 -8.739205 5 C s 275 -7.762864 10 C s
Vector 113 Occ=0.000000D+00 E= 3.395426D-01
MO Center= 3.9D-02, 2.7D-01, 3.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.540289 1 C s 188 -13.763395 7 C s
217 -12.527206 8 C s 43 -11.551971 2 C s
304 11.481004 11 C s 132 11.141655 5 C py
160 11.083796 6 C px 44 9.903989 2 C px
276 9.455761 10 C px 411 7.917375 17 H s
Vector 114 Occ=0.000000D+00 E= 3.418586D-01
MO Center= 4.8D-01, 3.8D-01, -9.8D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.134499 1 C s 44 9.787523 2 C px
248 -9.340634 9 C py 304 -9.247892 11 C s
190 -6.932466 7 C py 217 6.812826 8 C s
131 6.674869 5 C px 161 6.439916 6 C py
132 -6.018553 5 C py 411 -5.702224 17 H s
Vector 115 Occ=0.000000D+00 E= 3.541691D-01
MO Center= -4.2D-01, -3.2D-02, 6.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.388291 4 O s 131 7.512087 5 C px
276 -5.964456 10 C px 247 5.766339 9 C px
218 -5.658805 8 C px 441 -4.182606 20 H s
14 4.001866 1 C s 132 -3.848121 5 C py
431 3.422265 19 H s 184 -2.984090 7 C s
Vector 116 Occ=0.000000D+00 E= 3.562502D-01
MO Center= -3.6D-01, -4.1D-01, -4.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -18.433775 2 C s 14 18.133296 1 C s
217 -13.511315 8 C s 159 11.686351 6 C s
190 -9.603009 7 C py 362 -7.412947 13 O s
277 -6.807825 10 C py 305 -6.613704 11 C px
275 6.338654 10 C s 160 6.165015 6 C px
Vector 117 Occ=0.000000D+00 E= 3.587942D-01
MO Center= 1.2D+00, -6.5D-01, -3.1D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 23.149580 7 C s 14 -18.795258 1 C s
304 -18.617786 11 C s 43 16.113725 2 C s
217 16.124441 8 C s 248 -11.755436 9 C py
189 -9.986163 7 C px 44 -9.449418 2 C px
130 -8.947604 5 C s 218 8.044894 8 C px
Vector 118 Occ=0.000000D+00 E= 3.644557D-01
MO Center= 1.8D-01, -7.6D-01, 3.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.080087 2 C s 14 -15.614545 1 C s
188 9.965585 7 C s 190 -8.197981 7 C py
246 -7.935266 9 C s 277 -7.610205 10 C py
304 -7.500283 11 C s 101 6.660593 4 O s
130 -6.496658 5 C s 44 -5.893545 2 C px
Vector 119 Occ=0.000000D+00 E= 3.730623D-01
MO Center= 4.2D-01, -5.7D-01, -1.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 21.921067 8 C s 160 -14.284126 6 C px
159 -13.035926 6 C s 362 -12.411348 13 O s
247 12.241698 9 C px 276 -10.655747 10 C px
218 -10.526612 8 C px 219 9.178344 8 C py
304 8.672028 11 C s 441 -8.257262 20 H s
Vector 120 Occ=0.000000D+00 E= 3.839962D-01
MO Center= -5.5D-01, 5.8D-01, -3.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.842707 1 C s 44 11.139758 2 C px
188 -6.478322 7 C s 160 5.710308 6 C px
217 -4.935526 8 C s 271 4.343977 10 C s
102 3.544394 4 O px 101 -3.495222 4 O s
184 -3.485659 7 C s 72 -3.436264 3 O s
Vector 121 Occ=0.000000D+00 E= 3.898040D-01
MO Center= 3.2D-01, 2.9D-01, -1.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 8.063627 5 C px 304 -8.054582 11 C s
218 7.163337 8 C px 44 6.768749 2 C px
271 -6.125728 10 C s 188 6.065007 7 C s
247 -5.292285 9 C px 43 4.802076 2 C s
130 -4.473074 5 C s 14 4.390638 1 C s
Vector 122 Occ=0.000000D+00 E= 4.016432D-01
MO Center= -1.3D+00, 1.8D-01, 4.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 25.713530 2 C s 14 -22.816267 1 C s
217 -18.937722 8 C s 160 12.851527 6 C px
44 -11.222764 2 C px 159 10.113166 6 C s
362 -9.468013 13 O s 304 7.733958 11 C s
450 7.617476 21 H s 189 6.200622 7 C px
Vector 123 Occ=0.000000D+00 E= 4.223183D-01
MO Center= 1.7D-01, 2.5D-01, 2.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 17.032725 8 C s 160 -12.363440 6 C px
159 -10.222995 6 C s 44 -8.096867 2 C px
190 8.038256 7 C py 218 -7.278686 8 C px
131 7.212940 5 C px 14 -6.649306 1 C s
188 6.436490 7 C s 276 -6.141309 10 C px
Vector 124 Occ=0.000000D+00 E= 4.273450D-01
MO Center= 2.7D-01, -1.2D+00, 8.3D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.918225 2 C s 159 -12.795849 6 C s
217 12.520805 8 C s 14 -12.040089 1 C s
304 10.247139 11 C s 190 7.103998 7 C py
189 -6.955761 7 C px 219 6.917715 8 C py
101 6.562170 4 O s 275 -6.371968 10 C s
Vector 125 Occ=0.000000D+00 E= 4.343933D-01
MO Center= -1.1D+00, 6.4D-02, -1.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 5.681456 5 C px 277 5.551882 10 C py
10 4.684106 1 C s 155 -3.949267 6 C s
247 3.952070 9 C px 39 3.759425 2 C s
304 3.617045 11 C s 14 3.555546 1 C s
72 -3.476952 3 O s 188 -3.101250 7 C s
Vector 126 Occ=0.000000D+00 E= 4.419778D-01
MO Center= -2.7D-01, 5.6D-02, -2.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 17.020475 8 C s 188 12.086076 7 C s
160 -10.543831 6 C px 43 -9.372009 2 C s
130 -9.140594 5 C s 159 -8.568975 6 C s
277 -8.355828 10 C py 14 7.929894 1 C s
304 -7.629656 11 C s 126 6.416765 5 C s
Vector 127 Occ=0.000000D+00 E= 4.501932D-01
MO Center= -1.3D+00, 7.9D-01, -1.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 -7.375502 11 C s 188 6.841436 7 C s
72 5.962228 3 O s 131 5.864258 5 C px
242 -5.250103 9 C s 10 -5.157428 1 C s
362 4.807638 13 O s 217 4.718032 8 C s
248 -4.674674 9 C py 39 -3.732896 2 C s
Vector 128 Occ=0.000000D+00 E= 4.541702D-01
MO Center= 9.0D-01, 8.4D-01, 2.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 13.427901 11 C s 188 -10.867911 7 C s
242 6.229675 9 C s 247 6.203874 9 C px
217 -5.805546 8 C s 132 5.105497 5 C py
130 4.691028 5 C s 219 4.710745 8 C py
248 4.408431 9 C py 160 4.245408 6 C px
Vector 129 Occ=0.000000D+00 E= 4.774439D-01
MO Center= -6.0D-02, 7.8D-02, 7.6D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 11.916136 8 C s 160 -8.725719 6 C px
155 -6.760070 6 C s 189 -6.417358 7 C px
159 -6.340291 6 C s 333 5.237587 12 O s
43 -4.576156 2 C s 305 -3.681352 11 C px
271 -3.489446 10 C s 184 3.294091 7 C s
Vector 130 Occ=0.000000D+00 E= 4.780286D-01
MO Center= 3.1D-02, 5.5D-01, -7.8D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.259055 2 C s 14 -12.373737 1 C s
72 -6.616306 3 O s 101 -5.444325 4 O s
277 5.149896 10 C py 304 4.948962 11 C s
131 -4.400017 5 C px 213 -4.205497 8 C s
15 -3.575654 1 C px 188 -3.366259 7 C s
Vector 131 Occ=0.000000D+00 E= 4.869026D-01
MO Center= 1.4D-01, 2.2D-01, 1.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -30.349298 2 C s 14 29.651795 1 C s
217 25.449657 8 C s 160 -13.102871 6 C px
159 -10.912400 6 C s 44 10.541732 2 C px
188 10.270919 7 C s 304 -9.333258 11 C s
126 8.403475 5 C s 15 6.992466 1 C px
Vector 132 Occ=0.000000D+00 E= 4.964745D-01
MO Center= 1.3D+00, -1.2D-01, 2.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 14.193204 11 C s 43 12.927097 2 C s
14 -10.072008 1 C s 188 -9.390770 7 C s
300 8.035458 11 C s 131 6.681799 5 C px
247 5.871673 9 C px 333 -5.809802 12 O s
126 -5.714826 5 C s 159 -4.748001 6 C s
Vector 133 Occ=0.000000D+00 E= 5.044554D-01
MO Center= 4.5D-01, 3.7D-01, 3.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 21.506098 8 C s 159 -18.225524 6 C s
43 -11.700022 2 C s 14 10.571240 1 C s
300 10.407142 11 C s 189 -9.328707 7 C px
190 8.344547 7 C py 160 -8.123156 6 C px
161 -7.858638 6 C py 219 7.543689 8 C py
Vector 134 Occ=0.000000D+00 E= 5.076533D-01
MO Center= -1.8D-01, 3.5D-01, 2.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.252456 1 C s 43 -10.139358 2 C s
217 8.000530 8 C s 126 -7.311756 5 C s
188 6.101783 7 C s 277 -5.201414 10 C py
161 -5.146152 6 C py 190 4.591648 7 C py
159 -4.144992 6 C s 44 4.088785 2 C px
Vector 135 Occ=0.000000D+00 E= 5.170572D-01
MO Center= -5.2D-01, 6.6D-01, 1.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 22.058496 7 C s 304 -15.398279 11 C s
217 12.266825 8 C s 14 -10.553749 1 C s
160 -9.543432 6 C px 130 -9.436498 5 C s
43 9.335616 2 C s 131 8.286733 5 C px
10 -8.053320 1 C s 246 -7.792640 9 C s
Vector 136 Occ=0.000000D+00 E= 5.331821D-01
MO Center= 1.4D+00, 3.9D-01, 2.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 12.555716 9 C s 213 -8.854252 8 C s
271 -7.318445 10 C s 188 7.005662 7 C s
304 -6.890386 11 C s 184 6.717015 7 C s
101 6.415390 4 O s 155 -5.778576 6 C s
190 -5.759208 7 C py 131 5.688270 5 C px
Vector 137 Occ=0.000000D+00 E= 5.365633D-01
MO Center= -1.5D-01, 1.8D-01, 4.8D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 15.259527 11 C s 188 -12.413743 7 C s
39 7.615502 2 C s 219 6.453057 8 C py
14 -6.294121 1 C s 213 -5.388344 8 C s
247 5.076968 9 C px 159 -5.031349 6 C s
10 -4.926973 1 C s 43 4.332865 2 C s
Vector 138 Occ=0.000000D+00 E= 5.472745D-01
MO Center= -1.7D+00, 3.0D-01, -1.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 7.718003 7 C s 304 -7.583853 11 C s
10 -6.220802 1 C s 159 5.214664 6 C s
219 -4.180304 8 C py 300 -3.780891 11 C s
247 -3.477023 9 C px 11 2.935293 1 C px
44 -2.713067 2 C px 246 -2.702648 9 C s
Vector 139 Occ=0.000000D+00 E= 5.534388D-01
MO Center= -1.4D+00, 5.1D-01, -3.3D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 7.378063 7 C s 304 -6.987935 11 C s
10 -5.896732 1 C s 131 5.709172 5 C px
155 -3.880634 6 C s 126 3.711374 5 C s
184 3.708899 7 C s 14 3.605948 1 C s
160 -3.532223 6 C px 247 -3.382566 9 C px
Vector 140 Occ=0.000000D+00 E= 5.540145D-01
MO Center= -1.1D+00, 8.5D-01, 3.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.122325 1 C s 304 -6.643015 11 C s
159 6.608901 6 C s 14 -6.276800 1 C s
188 6.095020 7 C s 217 -4.461630 8 C s
39 -4.213704 2 C s 44 -3.859002 2 C px
219 -3.770459 8 C py 275 3.373552 10 C s
Vector 141 Occ=0.000000D+00 E= 5.612425D-01
MO Center= -8.3D-02, 3.0D-01, 1.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 20.944619 8 C s 159 -16.326576 6 C s
39 -11.779485 2 C s 189 -10.159930 7 C px
14 7.288894 1 C s 300 7.018131 11 C s
275 -6.939057 10 C s 219 6.817433 8 C py
190 6.731565 7 C py 155 6.571926 6 C s
Vector 142 Occ=0.000000D+00 E= 5.658143D-01
MO Center= 1.2D+00, 5.1D-01, 9.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 15.138534 11 C s 188 -11.714120 7 C s
14 -8.436931 1 C s 159 -7.428992 6 C s
219 6.717375 8 C py 10 -5.578931 1 C s
44 -5.300881 2 C px 132 5.128716 5 C py
246 5.044080 9 C s 271 4.972725 10 C s
Vector 143 Occ=0.000000D+00 E= 5.774866D-01
MO Center= -1.1D+00, 4.3D-01, 1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 22.607961 8 C s 39 14.412265 2 C s
159 -11.574801 6 C s 188 10.930400 7 C s
160 -10.620925 6 C px 189 -9.029733 7 C px
161 -8.206527 6 C py 10 -7.096555 1 C s
14 -7.006217 1 C s 190 6.614110 7 C py
Vector 144 Occ=0.000000D+00 E= 5.844437D-01
MO Center= -1.4D+00, 7.4D-01, -1.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.820676 5 C s 14 7.070705 1 C s
217 -5.568749 8 C s 277 -5.073804 10 C py
44 4.938139 2 C px 39 -4.853286 2 C s
159 4.512569 6 C s 304 -4.158381 11 C s
190 -3.900694 7 C py 12 3.487512 1 C py
Vector 145 Occ=0.000000D+00 E= 5.995589D-01
MO Center= 6.7D-01, 1.1D+00, 3.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -12.681064 7 C s 43 -12.145414 2 C s
304 11.995516 11 C s 14 11.645766 1 C s
155 -10.132655 6 C s 184 9.634597 7 C s
159 -6.712810 6 C s 213 -6.499622 8 C s
219 5.917801 8 C py 271 5.619460 10 C s
Vector 146 Occ=0.000000D+00 E= 6.067432D-01
MO Center= 4.9D-01, 4.1D-01, 2.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 6.701246 11 C s 217 5.792167 8 C s
43 5.712063 2 C s 131 5.290999 5 C px
44 4.353548 2 C px 304 -3.830171 11 C s
160 -3.299912 6 C px 218 3.297380 8 C px
132 -3.119165 5 C py 126 -2.812010 5 C s
Vector 147 Occ=0.000000D+00 E= 6.126632D-01
MO Center= 4.8D-01, 2.5D-01, 3.6D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.230653 1 C s 39 5.405106 2 C s
300 -5.191365 11 C s 242 4.988222 9 C s
44 4.918877 2 C px 184 -4.844476 7 C s
43 -4.536320 2 C s 159 -4.464399 6 C s
126 -4.437154 5 C s 155 4.207387 6 C s
Vector 148 Occ=0.000000D+00 E= 6.249259D-01
MO Center= 1.2D+00, 7.1D-01, 2.0D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 12.012284 8 C s 159 -10.067679 6 C s
43 -8.054787 2 C s 213 -6.462797 8 C s
304 6.142254 11 C s 189 -5.574695 7 C px
219 5.482579 8 C py 126 -5.162186 5 C s
160 -5.040992 6 C px 39 -4.968996 2 C s
Vector 149 Occ=0.000000D+00 E= 6.319592D-01
MO Center= 5.9D-01, 2.6D-01, 3.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.392124 1 C s 43 -12.082263 2 C s
213 -11.546635 8 C s 217 10.945002 8 C s
184 9.858554 7 C s 242 7.358549 9 C s
160 -7.042154 6 C px 450 -6.327996 21 H s
271 -5.841158 10 C s 159 -5.369059 6 C s
Vector 150 Occ=0.000000D+00 E= 6.366621D-01
MO Center= -1.1D-01, 1.5D-01, 5.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.621439 5 C s 10 7.324618 1 C s
155 -6.647646 6 C s 184 6.353433 7 C s
39 -5.568913 2 C s 300 5.214198 11 C s
14 4.162317 1 C s 159 -3.957831 6 C s
213 -3.460491 8 C s 304 2.990829 11 C s
Vector 151 Occ=0.000000D+00 E= 6.388982D-01
MO Center= 3.1D-01, 4.0D-02, -2.0D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.997103 1 C s 43 -13.669478 2 C s
304 -11.851894 11 C s 188 11.197044 7 C s
39 -6.463412 2 C s 217 6.245811 8 C s
300 -6.245693 11 C s 450 -5.450877 21 H s
219 -5.182194 8 C py 44 5.090947 2 C px
Vector 152 Occ=0.000000D+00 E= 6.438885D-01
MO Center= 1.2D+00, 9.0D-01, 5.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 11.456187 11 C s 190 10.328378 7 C py
159 -10.100940 6 C s 131 9.721611 5 C px
247 7.555794 9 C px 160 -7.160305 6 C px
218 -7.136587 8 C px 43 6.489705 2 C s
217 6.482883 8 C s 188 -6.272543 7 C s
Vector 153 Occ=0.000000D+00 E= 6.491054D-01
MO Center= 2.6D-01, 3.0D-01, 1.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.065934 1 C s 43 -12.848226 2 C s
159 11.015736 6 C s 304 -10.710977 11 C s
217 -10.375120 8 C s 190 -9.245513 7 C py
10 7.518841 1 C s 160 7.536339 6 C px
155 -7.327357 6 C s 213 6.993502 8 C s
Vector 154 Occ=0.000000D+00 E= 6.579067D-01
MO Center= -9.5D-01, 6.6D-01, -1.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 26.446362 1 C s 43 -17.669724 2 C s
217 9.750472 8 C s 159 -9.603697 6 C s
188 -8.333162 7 C s 190 8.253446 7 C py
44 8.030649 2 C px 304 7.370718 11 C s
10 7.331591 1 C s 160 -6.147980 6 C px
Vector 155 Occ=0.000000D+00 E= 6.710722D-01
MO Center= 1.6D+00, 1.0D+00, 2.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 -10.298106 8 C px 161 9.600403 6 C py
242 -7.311961 9 C s 14 -7.220860 1 C s
184 7.244288 7 C s 188 -6.939589 7 C s
304 6.910912 11 C s 247 5.769818 9 C px
430 5.456332 19 H s 431 5.232479 19 H s
Vector 156 Occ=0.000000D+00 E= 6.732676D-01
MO Center= 2.5D-01, 2.4D-01, -1.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.312773 1 C s 43 -14.231034 2 C s
217 -9.592101 8 C s 39 -6.947921 2 C s
160 6.300066 6 C px 188 -5.491537 7 C s
159 5.214257 6 C s 189 4.770534 7 C px
44 4.640713 2 C px 248 4.484709 9 C py
Vector 157 Occ=0.000000D+00 E= 6.765990D-01
MO Center= 1.4D+00, -1.5D-01, 6.6D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 19.651123 8 C s 159 -14.439472 6 C s
189 -12.430836 7 C px 219 11.129424 8 C py
14 10.982799 1 C s 248 -8.610141 9 C py
131 7.860104 5 C px 247 7.873273 9 C px
126 -7.587802 5 C s 160 -7.598404 6 C px
Vector 158 Occ=0.000000D+00 E= 6.788230D-01
MO Center= 1.4D-01, 4.0D-01, -3.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 12.477555 8 C s 213 -10.807766 8 C s
159 -9.594687 6 C s 39 6.967088 2 C s
189 -6.278019 7 C px 126 5.931743 5 C s
300 5.752386 11 C s 155 5.393172 6 C s
218 -4.162163 8 C px 185 4.046760 7 C px
Vector 159 Occ=0.000000D+00 E= 6.928161D-01
MO Center= 1.0D+00, 8.8D-03, 1.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 14.505913 5 C s 188 10.453812 7 C s
242 9.732526 9 C s 300 8.846960 11 C s
248 -8.534254 9 C py 184 -7.183453 7 C s
217 6.884086 8 C s 276 -6.513099 10 C px
304 -6.490614 11 C s 43 -6.201620 2 C s
Vector 160 Occ=0.000000D+00 E= 6.940571D-01
MO Center= 7.0D-01, 5.4D-01, -3.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -13.287620 2 C s 14 12.763532 1 C s
155 6.282975 6 C s 131 -5.281424 5 C px
213 -5.191277 8 C s 44 5.134325 2 C px
184 -5.035053 7 C s 218 -5.014986 8 C px
161 4.079934 6 C py 277 -3.876893 10 C py
Vector 161 Occ=0.000000D+00 E= 7.032023D-01
MO Center= 7.5D-01, 7.3D-01, 2.2D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.915274 8 C s 155 -5.144174 6 C s
126 4.632880 5 C s 131 4.177145 5 C px
39 4.130379 2 C s 450 -4.118276 21 H s
10 -3.916819 1 C s 271 -3.503963 10 C s
188 2.762695 7 C s 103 -2.674854 4 O py
Vector 162 Occ=0.000000D+00 E= 7.091784D-01
MO Center= 9.4D-01, -2.0D-01, 3.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 16.672685 11 C s 271 -9.836697 10 C s
242 9.774928 9 C s 362 -9.777033 13 O s
184 -9.613032 7 C s 450 6.457062 21 H s
277 -5.996621 10 C py 190 -5.248786 7 C py
188 4.820603 7 C s 276 -4.405848 10 C px
Vector 163 Occ=0.000000D+00 E= 7.189256D-01
MO Center= 1.2D+00, 1.5D-02, 1.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 18.676144 8 C s 160 -15.080893 6 C px
188 14.324042 7 C s 213 -10.537678 8 C s
304 -10.515982 11 C s 300 -10.101447 11 C s
130 -9.965557 5 C s 276 -8.655231 10 C px
159 -8.483977 6 C s 218 -8.227848 8 C px
Vector 164 Occ=0.000000D+00 E= 7.252068D-01
MO Center= 4.5D-02, 1.5D-01, -7.9D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.205936 2 C s 126 5.041299 5 C s
271 4.922128 10 C s 155 -4.582726 6 C s
362 4.473428 13 O s 131 4.437365 5 C px
184 3.892444 7 C s 450 -3.475459 21 H s
10 -3.439827 1 C s 217 3.168518 8 C s
Vector 165 Occ=0.000000D+00 E= 7.425523D-01
MO Center= -3.1D-01, 7.8D-02, 2.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.150094 1 C s 43 -8.461541 2 C s
304 -8.499668 11 C s 188 7.028816 7 C s
10 -6.215655 1 C s 271 5.925243 10 C s
242 -5.542101 9 C s 217 5.180861 8 C s
160 -4.582959 6 C px 362 4.512918 13 O s
Vector 166 Occ=0.000000D+00 E= 7.522256D-01
MO Center= 5.0D-01, -2.1D-01, -9.5D-03, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.255456 2 C s 271 -6.834508 10 C s
131 6.739093 5 C px 155 5.192870 6 C s
14 4.509279 1 C s 301 4.242264 11 C px
10 -4.197506 1 C s 242 -3.969673 9 C s
44 3.863697 2 C px 213 3.728834 8 C s
Vector 167 Occ=0.000000D+00 E= 7.562047D-01
MO Center= 1.2D+00, -1.8D-02, 1.1D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -8.122966 2 C s 14 7.919026 1 C s
217 -6.495989 8 C s 160 5.156588 6 C px
450 4.963422 21 H s 271 -4.479508 10 C s
188 -4.223533 7 C s 130 3.620738 5 C s
131 -3.338011 5 C px 39 -3.288093 2 C s
Vector 168 Occ=0.000000D+00 E= 7.646709D-01
MO Center= 4.4D-01, -8.3D-01, 2.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 8.421551 11 C s 188 -7.725202 7 C s
14 7.480611 1 C s 302 -7.417854 11 C py
184 6.586315 7 C s 273 -5.816652 10 C py
272 -5.577344 10 C px 243 -5.064031 9 C px
43 -5.029113 2 C s 215 -4.499896 8 C py
Vector 169 Occ=0.000000D+00 E= 7.739429D-01
MO Center= -6.5D-01, 1.6D-01, 1.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 20.616669 8 C s 10 -13.661563 1 C s
159 -13.593554 6 C s 160 -13.135641 6 C px
190 9.391710 7 C py 39 9.209180 2 C s
304 8.065321 11 C s 218 -7.734208 8 C px
189 -7.532111 7 C px 102 -7.403248 4 O px
Vector 170 Occ=0.000000D+00 E= 7.841886D-01
MO Center= -5.7D-01, 3.8D-01, 8.6D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 8.334783 7 C s 242 8.071312 9 C s
126 7.893563 5 C s 304 -7.741131 11 C s
271 -7.216341 10 C s 213 -5.311527 8 C s
132 -5.194444 5 C py 190 -5.175020 7 C py
276 -5.090726 10 C px 39 -4.296959 2 C s
Vector 171 Occ=0.000000D+00 E= 8.006328D-01
MO Center= 1.3D+00, 7.0D-01, 2.9D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.490815 5 C s 242 10.452842 9 C s
159 9.922910 6 C s 304 -7.861652 11 C s
188 7.759874 7 C s 271 -7.788731 10 C s
184 7.443115 7 C s 39 7.171979 2 C s
155 -7.182434 6 C s 217 -6.965744 8 C s
Vector 172 Occ=0.000000D+00 E= 8.029685D-01
MO Center= 1.1D+00, 3.1D-01, 1.7D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -10.610415 6 C s 126 10.037108 5 C s
271 -8.183263 10 C s 188 5.802130 7 C s
14 -5.709569 1 C s 184 5.690964 7 C s
159 5.352244 6 C s 247 -5.342074 9 C px
304 -5.204487 11 C s 213 -4.993895 8 C s
Vector 173 Occ=0.000000D+00 E= 8.228862D-01
MO Center= 6.1D-01, 5.9D-01, 2.1D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 17.584071 8 C s 126 13.218885 5 C s
159 -10.368840 6 C s 160 -10.369211 6 C px
101 -9.800674 4 O s 39 8.445894 2 C s
189 -7.980043 7 C px 271 -6.893455 10 C s
10 -6.631956 1 C s 14 -6.531378 1 C s
Vector 174 Occ=0.000000D+00 E= 8.411345D-01
MO Center= -4.8D-01, 1.1D-01, 7.4D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -9.480106 10 C s 101 9.114306 4 O s
217 8.681332 8 C s 39 -5.973751 2 C s
160 -5.662363 6 C px 43 -4.885941 2 C s
10 4.659235 1 C s 185 4.108041 7 C px
41 4.017886 2 C py 156 3.944811 6 C px
Vector 175 Occ=0.000000D+00 E= 8.607640D-01
MO Center= -1.0D+00, 5.9D-02, 3.4D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.113034 2 C s 14 -6.749377 1 C s
10 3.822682 1 C s 242 -3.603966 9 C s
300 -3.534231 11 C s 188 3.439501 7 C s
301 -3.274618 11 C px 271 2.972648 10 C s
40 2.763535 2 C px 333 2.716496 12 O s
Vector 176 Occ=0.000000D+00 E= 8.661036D-01
MO Center= -2.4D-01, -1.9D-01, 1.4D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 14.634468 8 C s 188 12.908516 7 C s
304 -10.762268 11 C s 160 -9.080972 6 C px
362 9.093890 13 O s 39 -8.794531 2 C s
43 -8.506166 2 C s 10 7.535936 1 C s
301 6.743271 11 C px 300 -5.503562 11 C s
Vector 177 Occ=0.000000D+00 E= 8.758567D-01
MO Center= -1.9D+00, 1.5D-02, -8.9D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.822881 2 C s 10 5.863654 1 C s
450 5.770388 21 H s 14 -5.712239 1 C s
101 -5.687685 4 O s 362 -5.149364 13 O s
131 5.049401 5 C px 40 3.598706 2 C px
104 3.433632 4 O pz 271 -3.131724 10 C s
Vector 178 Occ=0.000000D+00 E= 8.887013D-01
MO Center= -1.0D+00, 3.0D-01, -3.6D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 8.454107 5 C py 272 -8.242949 10 C px
155 -7.196938 6 C s 217 6.981487 8 C s
242 5.318199 9 C s 159 -4.998638 6 C s
304 4.383948 11 C s 160 -4.205577 6 C px
184 3.931936 7 C s 190 3.806823 7 C py
Vector 179 Occ=0.000000D+00 E= 8.923861D-01
MO Center= 3.7D-01, -4.1D-01, 2.3D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.091873 6 C s 217 -4.716654 8 C s
14 4.520469 1 C s 271 3.890731 10 C s
159 3.604079 6 C s 128 -3.582018 5 C py
304 -3.549134 11 C s 10 3.421854 1 C s
126 -3.354813 5 C s 301 3.369196 11 C px
Vector 180 Occ=0.000000D+00 E= 8.992826D-01
MO Center= 6.2D-01, 2.4D-01, 1.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 13.898638 10 C s 155 -7.807091 6 C s
300 -7.757136 11 C s 242 -5.760094 9 C s
126 5.628069 5 C s 243 5.283703 9 C px
273 -4.994386 10 C py 301 -4.863766 11 C px
131 -4.304637 5 C px 186 -3.937596 7 C py
Vector 181 Occ=0.000000D+00 E= 9.378608D-01
MO Center= 2.0D-01, 2.2D-01, 1.8D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 10.447186 8 C s 271 9.040467 10 C s
14 7.776702 1 C s 155 -7.741181 6 C s
43 -6.860542 2 C s 39 -6.589281 2 C s
188 5.717356 7 C s 128 5.580688 5 C py
160 -5.577137 6 C px 101 5.523500 4 O s
Vector 182 Occ=0.000000D+00 E= 9.558634D-01
MO Center= -7.8D-01, -8.4D-02, 6.6D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.836990 8 C s 188 5.722921 7 C s
160 -5.454280 6 C px 131 5.261234 5 C px
101 -5.133116 4 O s 242 4.361534 9 C s
272 -4.370534 10 C px 43 3.949133 2 C s
130 -3.763460 5 C s 276 -3.679560 10 C px
Vector 183 Occ=0.000000D+00 E= 9.607760D-01
MO Center= 3.7D-01, 3.1D-01, 4.3D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.983564 4 O s 242 -5.539181 9 C s
272 5.523348 10 C px 128 -5.302549 5 C py
243 5.222580 9 C px 156 -5.017210 6 C px
14 4.914696 1 C s 214 -4.584910 8 C px
127 4.453708 5 C px 304 -4.468148 11 C s
Vector 184 Occ=0.000000D+00 E= 9.679690D-01
MO Center= -5.0D-01, 5.6D-01, 2.5D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.571738 5 C s 273 -7.574367 10 C py
127 6.662721 5 C px 271 -6.369501 10 C s
128 -4.939491 5 C py 272 4.670438 10 C px
362 -4.254787 13 O s 188 4.230415 7 C s
304 -3.410158 11 C s 450 3.345605 21 H s
Vector 185 Occ=0.000000D+00 E= 9.827112D-01
MO Center= 8.8D-01, 1.8D-01, 2.3D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.056046 9 C s 126 -5.332162 5 C s
272 -5.050913 10 C px 188 -4.390273 7 C s
213 -4.175874 8 C s 243 -3.729792 9 C px
217 -3.563054 8 C s 304 3.547268 11 C s
101 3.451029 4 O s 302 -2.983971 11 C py
Vector 186 Occ=0.000000D+00 E= 9.861892D-01
MO Center= -4.3D-01, 7.1D-01, 7.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 11.738993 5 C s 43 -7.334966 2 C s
242 -7.089650 9 C s 272 6.506619 10 C px
14 6.071433 1 C s 128 -5.848354 5 C py
271 -5.488419 10 C s 217 4.895363 8 C s
156 -4.835175 6 C px 160 -4.291823 6 C px
Vector 187 Occ=0.000000D+00 E= 1.014123D+00
MO Center= 1.5D-01, -4.4D-01, 1.7D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 10.920025 10 C px 188 6.838216 7 C s
128 -6.650329 5 C py 301 -6.432340 11 C px
126 6.210712 5 C s 101 -6.024923 4 O s
243 5.600110 9 C px 362 -5.458722 13 O s
242 -5.397194 9 C s 304 -5.253314 11 C s
Vector 188 Occ=0.000000D+00 E= 1.026510D+00
MO Center= -1.2D+00, 6.4D-02, 2.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.822914 2 C s 14 -7.543746 1 C s
39 5.377844 2 C s 300 4.672272 11 C s
126 4.406848 5 C s 272 4.270521 10 C px
101 -4.212074 4 O s 159 4.044054 6 C s
304 -3.969268 11 C s 217 -3.944419 8 C s
Vector 189 Occ=0.000000D+00 E= 1.028160D+00
MO Center= 3.3D-01, -2.5D-02, 1.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.667569 7 C s 242 4.314865 9 C s
213 -4.083413 8 C s 300 3.703981 11 C s
214 3.466551 8 C px 271 -3.344535 10 C s
126 -3.078083 5 C s 155 -3.008919 6 C s
243 -2.961208 9 C px 186 -2.861526 7 C py
Vector 190 Occ=0.000000D+00 E= 1.033521D+00
MO Center= -5.1D-02, -2.5D-01, 4.8D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 13.745718 10 C s 184 -11.103363 7 C s
213 8.028093 8 C s 155 7.604834 6 C s
242 -6.806490 9 C s 300 -6.591596 11 C s
126 -6.116356 5 C s 43 -5.830977 2 C s
304 -5.539977 11 C s 186 5.504926 7 C py
Vector 191 Occ=0.000000D+00 E= 1.036855D+00
MO Center= -1.8D-01, 3.1D-01, -4.8D-03, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 12.002089 5 C s 272 9.579659 10 C px
128 -8.357371 5 C py 273 -7.504436 10 C py
242 -6.262811 9 C s 271 -5.691773 10 C s
155 4.865855 6 C s 184 -3.464687 7 C s
301 -3.365851 11 C px 244 3.176154 9 C py
Vector 192 Occ=0.000000D+00 E= 1.064033D+00
MO Center= 6.8D-01, 2.5D-01, 4.0D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.213508 5 C s 39 3.283270 2 C s
155 -2.663676 6 C s 97 -2.512224 4 O s
131 2.086841 5 C px 273 -1.972198 10 C py
271 -1.897064 10 C s 129 -1.855696 5 C pz
158 1.662252 6 C pz 157 1.510521 6 C py
Vector 193 Occ=0.000000D+00 E= 1.067100D+00
MO Center= 8.5D-01, -5.6D-01, 7.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 5.114611 10 C s 300 -5.124974 11 C s
101 -4.458196 4 O s 126 4.040963 5 C s
217 3.934935 8 C s 333 2.729018 12 O s
188 2.380699 7 C s 362 2.272972 13 O s
243 2.178893 9 C px 159 -2.088362 6 C s
Vector 194 Occ=0.000000D+00 E= 1.080932D+00
MO Center= -8.5D-01, -1.9D-01, 1.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 5.805137 5 C px 213 3.824022 8 C s
272 -3.380951 10 C px 155 2.997963 6 C s
271 -2.895993 10 C s 44 2.828109 2 C px
12 2.570926 1 C py 40 2.532497 2 C px
160 -2.533133 6 C px 39 2.427283 2 C s
Vector 195 Occ=0.000000D+00 E= 1.089830D+00
MO Center= 7.4D-01, 2.3D-01, 2.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.802040 1 C s 43 -7.837913 2 C s
271 -6.313849 10 C s 304 -4.650796 11 C s
242 4.616258 9 C s 126 4.239650 5 C s
44 4.138889 2 C px 217 3.734896 8 C s
358 -3.679518 13 O s 300 3.657990 11 C s
Vector 196 Occ=0.000000D+00 E= 1.094708D+00
MO Center= 3.2D-01, -7.8D-01, 5.7D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 13.196494 8 C s 242 -13.008506 9 C s
159 -9.740532 6 C s 300 9.732295 11 C s
272 7.698078 10 C px 160 -6.447964 6 C px
189 -6.072372 7 C px 14 -5.335703 1 C s
273 5.002053 10 C py 219 4.736627 8 C py
Vector 197 Occ=0.000000D+00 E= 1.101563D+00
MO Center= 3.6D-01, 6.8D-01, -1.5D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.529327 5 C s 155 -8.925550 6 C s
184 7.456261 7 C s 271 -6.318683 10 C s
213 -6.051418 8 C s 43 -5.669192 2 C s
14 5.491714 1 C s 217 3.997661 8 C s
273 -3.667969 10 C py 127 3.608066 5 C px
Vector 198 Occ=0.000000D+00 E= 1.110319D+00
MO Center= -3.3D-01, 7.1D-01, -2.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.585229 5 C s 271 -5.113844 10 C s
72 -4.545867 3 O s 217 -4.535098 8 C s
159 3.599033 6 C s 14 3.346984 1 C s
189 2.981933 7 C px 184 2.966501 7 C s
44 2.855733 2 C px 41 2.319002 2 C py
Vector 199 Occ=0.000000D+00 E= 1.117873D+00
MO Center= -1.2D+00, 7.2D-01, -4.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 4.800863 8 C s 273 4.666372 10 C py
126 -4.513706 5 C s 159 -4.500593 6 C s
304 4.388798 11 C s 72 -4.338483 3 O s
127 -4.262625 5 C px 39 3.624029 2 C s
188 -3.579857 7 C s 189 -3.155719 7 C px
Vector 200 Occ=0.000000D+00 E= 1.121932D+00
MO Center= 1.8D-01, 4.2D-01, 1.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 14.204804 5 C s 273 -9.512787 10 C py
127 8.921178 5 C px 271 -8.413170 10 C s
43 -8.151268 2 C s 300 -8.090692 11 C s
14 6.583063 1 C s 155 -6.551022 6 C s
157 4.279363 6 C py 362 -2.951298 13 O s
Vector 201 Occ=0.000000D+00 E= 1.134479D+00
MO Center= -1.5D-01, 2.5D-01, 5.8D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -22.663985 9 C s 213 21.707711 8 C s
184 -20.022120 7 C s 155 18.618427 6 C s
271 14.717725 10 C s 126 -10.916918 5 C s
214 -10.362834 8 C px 186 8.637813 7 C py
244 -8.545766 9 C py 127 -8.350619 5 C px
Vector 202 Occ=0.000000D+00 E= 1.143561D+00
MO Center= -6.2D-01, 9.7D-01, -3.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.471123 7 C s 155 -7.432423 6 C s
10 -6.565492 1 C s 126 6.335388 5 C s
271 -5.563391 10 C s 213 -5.523380 8 C s
188 4.857036 7 C s 242 4.788214 9 C s
43 3.870037 2 C s 304 -3.805344 11 C s
Vector 203 Occ=0.000000D+00 E= 1.147259D+00
MO Center= -1.2D-01, -1.2D+00, -9.5D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -13.336171 7 C s 155 13.130917 6 C s
242 -13.166332 9 C s 213 12.690598 8 C s
271 6.341838 10 C s 214 -6.055581 8 C px
186 5.725640 7 C py 126 -5.457770 5 C s
272 5.323109 10 C px 244 -4.288791 9 C py
Vector 204 Occ=0.000000D+00 E= 1.152877D+00
MO Center= -2.7D-01, -8.4D-01, 6.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 10.076596 13 O s 304 8.780812 11 C s
217 8.708591 8 C s 159 -8.263003 6 C s
126 -5.977217 5 C s 271 5.897875 10 C s
272 -5.739274 10 C px 128 4.667661 5 C py
188 -4.568932 7 C s 189 -4.548405 7 C px
Vector 205 Occ=0.000000D+00 E= 1.164566D+00
MO Center= 3.2D-01, -2.8D-01, -1.4D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 13.246774 11 C s 155 -10.360569 6 C s
213 -10.285172 8 C s 271 -7.895647 10 C s
242 6.778140 9 C s 126 5.173399 5 C s
214 4.995822 8 C px 43 4.959805 2 C s
184 4.915489 7 C s 273 4.588956 10 C py
Vector 206 Occ=0.000000D+00 E= 1.172842D+00
MO Center= -1.4D+00, 5.1D-01, -1.5D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.652331 5 C s 242 12.051824 9 C s
213 -10.540587 8 C s 155 -10.365924 6 C s
217 7.547286 8 C s 271 -5.898478 10 C s
39 5.510493 2 C s 160 -5.204078 6 C px
244 5.116580 9 C py 159 -4.549993 6 C s
Vector 207 Occ=0.000000D+00 E= 1.176876D+00
MO Center= 2.0D-01, -1.7D+00, -1.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 9.690874 6 C s 184 -7.301730 7 C s
271 6.694471 10 C s 213 6.438367 8 C s
333 -6.140260 12 O s 217 5.329569 8 C s
242 -5.270497 9 C s 305 5.289722 11 C px
362 4.839225 13 O s 159 -4.165072 6 C s
Vector 208 Occ=0.000000D+00 E= 1.191133D+00
MO Center= -4.8D-01, -4.9D-01, -1.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 14.727201 6 C s 126 -12.243452 5 C s
213 11.632728 8 C s 242 -11.520871 9 C s
184 -10.776168 7 C s 271 9.374102 10 C s
157 -6.490208 6 C py 186 6.182611 7 C py
188 -6.037013 7 C s 214 -5.022260 8 C px
Vector 209 Occ=0.000000D+00 E= 1.198221D+00
MO Center= 3.4D-01, -9.5D-01, -3.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -22.654977 9 C s 155 20.596137 6 C s
184 -17.807742 7 C s 271 15.595402 10 C s
213 12.809159 8 C s 126 -9.837230 5 C s
272 8.735858 10 C px 127 -8.681399 5 C px
243 7.775867 9 C px 304 -7.597101 11 C s
Vector 210 Occ=0.000000D+00 E= 1.201677D+00
MO Center= 7.6D-01, -2.7D-01, 2.0D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.834767 8 C s 271 -5.246817 10 C s
184 3.842980 7 C s 156 -3.691863 6 C px
238 -3.290774 9 C s 242 3.236615 9 C s
215 -3.213321 8 C py 243 -3.222892 9 C px
450 -2.484807 21 H s 39 -2.305429 2 C s
Vector 211 Occ=0.000000D+00 E= 1.209451D+00
MO Center= 4.0D-02, -2.5D-01, -8.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 11.385066 9 C s 155 -10.151377 6 C s
271 6.646321 10 C s 272 -6.461457 10 C px
128 5.302082 5 C py 304 5.040837 11 C s
39 4.704864 2 C s 14 4.321229 1 C s
43 -3.995861 2 C s 333 -3.818968 12 O s
Vector 212 Occ=0.000000D+00 E= 1.222295D+00
MO Center= -1.5D+00, 7.4D-01, -2.5D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.077968 1 C s 43 -12.897702 2 C s
217 8.490674 8 C s 184 5.977102 7 C s
271 -5.783173 10 C s 159 -4.549571 6 C s
39 4.451680 2 C s 126 4.456728 5 C s
128 -4.410256 5 C py 68 -4.377078 3 O s
Vector 213 Occ=0.000000D+00 E= 1.227998D+00
MO Center= 6.0D-01, 4.9D-01, 1.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 25.337686 5 C s 213 -24.696129 8 C s
184 19.777387 7 C s 273 -11.293447 10 C py
242 10.385977 9 C s 271 -10.100995 10 C s
214 9.032300 8 C px 186 -8.783656 7 C py
244 8.446278 9 C py 155 -7.437709 6 C s
Vector 214 Occ=0.000000D+00 E= 1.237119D+00
MO Center= -9.3D-01, 8.2D-01, 9.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 17.111092 5 C s 213 -13.106483 8 C s
242 10.559297 9 C s 14 8.794577 1 C s
271 -8.237575 10 C s 273 -6.381519 10 C py
155 -6.066689 6 C s 300 -5.918448 11 C s
127 5.706389 5 C px 184 5.246931 7 C s
Vector 215 Occ=0.000000D+00 E= 1.238541D+00
MO Center= -2.5D-04, -1.8D-02, -1.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 23.069461 10 C s 184 -18.908595 7 C s
155 16.440507 6 C s 213 14.217679 8 C s
126 -12.669532 5 C s 242 -11.526551 9 C s
300 -8.083219 11 C s 214 -6.987455 8 C px
185 5.820479 7 C px 14 5.773762 1 C s
Vector 216 Occ=0.000000D+00 E= 1.252913D+00
MO Center= -2.3D-01, 3.1D-01, -1.5D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 17.203353 5 C s 273 -14.181649 10 C py
300 -12.062561 11 C s 155 -10.444713 6 C s
213 -8.877700 8 C s 127 8.731322 5 C px
184 7.986400 7 C s 242 7.716151 9 C s
39 -7.405656 2 C s 271 -7.404868 10 C s
Vector 217 Occ=0.000000D+00 E= 1.271897D+00
MO Center= -2.9D-01, 3.0D-02, 3.0D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.009519 8 C s 217 -5.894169 8 C s
126 4.813200 5 C s 159 4.599173 6 C s
450 -4.388222 21 H s 156 -3.851275 6 C px
128 -3.821750 5 C py 10 -3.172691 1 C s
185 -3.179713 7 C px 304 -3.120650 11 C s
Vector 218 Occ=0.000000D+00 E= 1.275025D+00
MO Center= 4.0D-01, 5.8D-01, 1.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 11.355113 7 C s 155 -8.040780 6 C s
271 -7.304561 10 C s 14 6.971452 1 C s
188 -6.399770 7 C s 10 6.083270 1 C s
156 -4.981207 6 C px 304 4.548145 11 C s
217 -4.403495 8 C s 126 -4.051819 5 C s
Vector 219 Occ=0.000000D+00 E= 1.288143D+00
MO Center= 3.1D-01, 4.9D-01, 1.6D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.430980 1 C s 242 8.011212 9 C s
44 5.036176 2 C px 217 -5.047336 8 C s
155 -4.960151 6 C s 43 -4.907707 2 C s
215 4.871341 8 C py 185 -4.150564 7 C px
159 3.737706 6 C s 127 3.412588 5 C px
Vector 220 Occ=0.000000D+00 E= 1.299749D+00
MO Center= 8.8D-02, -3.4D-01, 9.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 14.625314 7 C s 304 -12.198096 11 C s
271 10.583231 10 C s 184 -8.769955 7 C s
277 -6.868973 10 C py 128 6.615382 5 C py
246 -5.780652 9 C s 213 5.733706 8 C s
219 -5.729472 8 C py 160 -5.641593 6 C px
Vector 221 Occ=0.000000D+00 E= 1.306076D+00
MO Center= 7.3D-01, 3.1D-01, 7.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 11.212194 5 C s 271 -10.596285 10 C s
39 -8.088563 2 C s 213 -7.982859 8 C s
215 7.079971 8 C py 244 6.881836 9 C py
242 6.491948 9 C s 272 5.610949 10 C px
185 -5.409467 7 C px 188 5.183456 7 C s
Vector 222 Occ=0.000000D+00 E= 1.320566D+00
MO Center= 6.6D-01, -5.0D-01, 1.2D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 18.503171 5 C s 300 -14.881930 11 C s
271 -14.736292 10 C s 242 9.641706 9 C s
217 -9.162365 8 C s 159 9.034036 6 C s
273 -7.563327 10 C py 14 -7.138305 1 C s
188 6.438116 7 C s 329 5.899546 12 O s
Vector 223 Occ=0.000000D+00 E= 1.326344D+00
MO Center= 6.0D-01, 4.9D-01, 2.4D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 16.857366 5 C s 271 -7.038395 10 C s
217 -6.662707 8 C s 128 -4.857673 5 C py
101 -4.751939 4 O s 10 -4.623452 1 C s
159 4.632783 6 C s 122 -3.874517 5 C s
329 -3.777800 12 O s 273 -3.718487 10 C py
Vector 224 Occ=0.000000D+00 E= 1.336576D+00
MO Center= 9.0D-01, 6.2D-01, 2.9D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.630153 6 C s 184 -10.626291 7 C s
213 8.094878 8 C s 43 -6.706909 2 C s
14 6.317286 1 C s 39 -5.148688 2 C s
127 -4.764359 5 C px 128 -4.532779 5 C py
186 3.999030 7 C py 157 -3.273771 6 C py
Vector 225 Occ=0.000000D+00 E= 1.340849D+00
MO Center= 8.7D-02, 3.3D-01, 2.0D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -18.627558 10 C s 126 17.623703 5 C s
184 15.890868 7 C s 127 15.633182 5 C px
155 -12.448352 6 C s 273 -12.412897 10 C py
213 -11.883979 8 C s 39 8.170116 2 C s
97 7.789358 4 O s 156 -7.393498 6 C px
Vector 226 Occ=0.000000D+00 E= 1.355866D+00
MO Center= -9.5D-01, 5.9D-01, -3.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 8.190675 10 C s 39 -5.215771 2 C s
304 -4.961929 11 C s 127 -4.215449 5 C px
131 -3.991773 5 C px 159 3.938118 6 C s
126 -3.800509 5 C s 217 -3.783299 8 C s
215 3.229305 8 C py 188 3.190211 7 C s
Vector 227 Occ=0.000000D+00 E= 1.359433D+00
MO Center= 9.8D-01, 5.4D-01, 1.6D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.164706 7 C s 188 -4.872405 7 C s
213 4.487332 8 C s 242 -4.323572 9 C s
156 -4.285128 6 C px 304 4.288824 11 C s
97 -3.895233 4 O s 244 -3.773878 9 C py
217 -3.735681 8 C s 243 -2.869544 9 C px
Vector 228 Occ=0.000000D+00 E= 1.366850D+00
MO Center= 1.2D+00, 5.1D-01, 3.2D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 11.586681 8 C s 242 -11.521602 9 C s
155 -7.161149 6 C s 14 -5.878145 1 C s
10 -5.169025 1 C s 43 4.819529 2 C s
244 -4.765939 9 C py 300 4.713660 11 C s
39 -4.536401 2 C s 101 3.956541 4 O s
Vector 229 Occ=0.000000D+00 E= 1.374556D+00
MO Center= 7.3D-01, 4.8D-01, 1.3D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 10.445213 10 C s 155 -6.567064 6 C s
300 -5.059335 11 C s 39 4.933005 2 C s
156 -4.474736 6 C px 185 -4.137624 7 C px
242 -3.689488 9 C s 184 3.592734 7 C s
217 -3.591939 8 C s 101 -3.195921 4 O s
Vector 230 Occ=0.000000D+00 E= 1.385322D+00
MO Center= 7.7D-01, 7.5D-02, 1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 10.541231 7 C s 215 10.013247 8 C py
213 -9.791022 8 C s 185 -9.741972 7 C px
156 -9.461184 6 C px 244 8.353795 9 C py
273 -8.301736 10 C py 242 8.063675 9 C s
217 -7.599454 8 C s 159 6.690462 6 C s
Vector 231 Occ=0.000000D+00 E= 1.401608D+00
MO Center= 4.2D-01, 1.9D-01, 1.3D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 19.623045 10 C s 242 -14.709476 9 C s
155 -12.806959 6 C s 126 7.757196 5 C s
217 -6.778596 8 C s 243 6.486534 9 C px
273 6.377566 10 C py 101 -5.462250 4 O s
128 5.315749 5 C py 188 -5.337887 7 C s
Vector 232 Occ=0.000000D+00 E= 1.410320D+00
MO Center= 1.3D-01, -1.1D-02, 1.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.222464 7 C s 39 -7.305349 2 C s
128 -4.661826 5 C py 188 -4.158439 7 C s
272 4.114414 10 C px 14 3.986470 1 C s
271 3.987246 10 C s 248 3.559125 9 C py
180 -3.267664 7 C s 97 -3.156812 4 O s
Vector 233 Occ=0.000000D+00 E= 1.417835D+00
MO Center= -4.9D-01, 9.2D-01, -3.0D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 12.866951 8 C s 155 11.698785 6 C s
242 -11.690988 9 C s 39 8.819511 2 C s
184 -6.439384 7 C s 186 6.322537 7 C py
128 -6.062898 5 C py 272 5.877405 10 C px
43 -5.102829 2 C s 157 -5.104426 6 C py
Vector 234 Occ=0.000000D+00 E= 1.425379D+00
MO Center= 1.1D-01, -1.0D-02, 5.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 12.927769 8 C s 126 11.721894 5 C s
242 -11.069584 9 C s 184 -10.519411 7 C s
214 -5.517565 8 C px 39 -3.706503 2 C s
272 3.583681 10 C px 273 -3.562876 10 C py
127 3.437199 5 C px 186 3.368761 7 C py
Vector 235 Occ=0.000000D+00 E= 1.431678D+00
MO Center= -1.4D+00, 7.3D-01, 6.9D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -6.119866 10 C s 272 -6.013183 10 C px
10 5.659016 1 C s 213 5.583744 8 C s
14 5.250509 1 C s 126 3.796820 5 C s
243 -3.659166 9 C px 358 3.397191 13 O s
6 -3.117727 1 C s 97 -3.101991 4 O s
Vector 236 Occ=0.000000D+00 E= 1.434337D+00
MO Center= -1.4D+00, 4.8D-01, 1.8D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 10.122245 8 C s 184 -8.917675 7 C s
271 -7.440768 10 C s 273 -5.829031 10 C py
217 -5.418462 8 C s 127 5.071853 5 C px
128 -4.613863 5 C py 97 4.252260 4 O s
186 4.100653 7 C py 215 4.024719 8 C py
Vector 237 Occ=0.000000D+00 E= 1.443555D+00
MO Center= 7.0D-01, 4.6D-01, 1.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.351327 6 C s 184 -7.192207 7 C s
242 -6.231318 9 C s 218 -5.839531 8 C px
185 5.541012 7 C px 43 -5.460782 2 C s
156 5.435634 6 C px 14 4.345344 1 C s
217 3.954193 8 C s 213 -3.822990 8 C s
Vector 238 Occ=0.000000D+00 E= 1.451956D+00
MO Center= -5.1D-01, 2.8D-01, 1.7D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 11.688347 8 C s 242 -9.745995 9 C s
39 -8.687126 2 C s 43 -8.123329 2 C s
14 8.002667 1 C s 300 -7.375942 11 C s
271 7.287870 10 C s 159 -6.622730 6 C s
213 6.595430 8 C s 272 6.361880 10 C px
Vector 239 Occ=0.000000D+00 E= 1.457575D+00
MO Center= -1.1D+00, 6.6D-01, 8.0D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -7.323378 9 C s 43 7.146414 2 C s
39 6.963314 2 C s 300 -6.017325 11 C s
14 -5.800195 1 C s 272 5.805117 10 C px
10 -4.939694 1 C s 127 4.411173 5 C px
128 -3.626187 5 C py 68 3.500188 3 O s
Vector 240 Occ=0.000000D+00 E= 1.469295D+00
MO Center= -1.6D+00, 7.8D-01, -8.9D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 6.488186 10 C s 68 6.409658 3 O s
40 -4.419370 2 C px 6 -4.230702 1 C s
304 3.922175 11 C s 215 -3.751006 8 C py
10 3.700787 1 C s 126 3.708924 5 C s
242 -3.677750 9 C s 29 -3.448034 1 C dzz
Vector 241 Occ=0.000000D+00 E= 1.482692D+00
MO Center= 2.4D-01, 3.6D-01, 1.8D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -7.480807 9 C s 128 7.264449 5 C py
271 6.817845 10 C s 184 6.128031 7 C s
39 5.933940 2 C s 126 5.779604 5 C s
215 -5.317008 8 C py 156 4.740783 6 C px
157 4.526944 6 C py 185 4.338623 7 C px
Vector 242 Occ=0.000000D+00 E= 1.516947D+00
MO Center= 4.4D-01, 6.1D-01, 2.4D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 28.017396 5 C s 271 -24.598328 10 C s
155 -22.538817 6 C s 242 13.997657 9 C s
184 11.736990 7 C s 213 -9.810502 8 C s
304 -9.122032 11 C s 159 8.563694 6 C s
188 8.504075 7 C s 190 -7.783410 7 C py
Vector 243 Occ=0.000000D+00 E= 1.520227D+00
MO Center= 6.3D-02, 9.3D-01, -1.1D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 17.695444 5 C s 271 -14.860499 10 C s
155 -12.157932 6 C s 39 11.816736 2 C s
300 11.519987 11 C s 14 -9.579384 1 C s
184 9.157158 7 C s 242 8.586739 9 C s
101 -7.699148 4 O s 43 6.168700 2 C s
Vector 244 Occ=0.000000D+00 E= 1.523624D+00
MO Center= 9.4D-01, 1.0D+00, 3.1D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 10.917628 7 C s 213 -10.017613 8 C s
155 -8.613698 6 C s 272 6.167512 10 C px
43 -6.053577 2 C s 126 5.446372 5 C s
128 -4.574514 5 C py 131 -3.776465 5 C px
304 3.703660 11 C s 14 3.503113 1 C s
Vector 245 Occ=0.000000D+00 E= 1.545159D+00
MO Center= 2.8D-01, -3.7D-01, 6.9D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 19.956697 5 C s 271 -12.675169 10 C s
300 9.811864 11 C s 273 -7.736326 10 C py
128 -7.455423 5 C py 362 -6.765323 13 O s
272 6.693263 10 C px 301 -5.502290 11 C px
329 5.454961 12 O s 10 -5.230220 1 C s
Vector 246 Occ=0.000000D+00 E= 1.554161D+00
MO Center= -1.7D-01, -4.4D-02, -1.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 21.145897 5 C s 271 -19.288993 10 C s
242 16.656077 9 C s 155 -11.847302 6 C s
213 -11.824175 8 C s 127 11.033424 5 C px
273 -10.896949 10 C py 184 10.673596 7 C s
10 8.499852 1 C s 157 4.931121 6 C py
Vector 247 Occ=0.000000D+00 E= 1.560536D+00
MO Center= -1.3D-01, 7.7D-01, 5.1D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.390320 5 C s 188 9.511330 7 C s
14 -8.778215 1 C s 271 -8.462888 10 C s
304 -7.820903 11 C s 272 7.729203 10 C px
10 -7.675692 1 C s 39 7.356929 2 C s
43 5.899525 2 C s 184 -5.567700 7 C s
Vector 248 Occ=0.000000D+00 E= 1.564377D+00
MO Center= -1.1D+00, 3.3D-01, 3.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.701064 1 C s 217 10.641336 8 C s
155 10.373241 6 C s 43 -9.934563 2 C s
272 9.397867 10 C px 128 -8.527178 5 C py
160 -6.693471 6 C px 159 -6.171279 6 C s
243 4.496782 9 C px 131 4.439194 5 C px
Vector 249 Occ=0.000000D+00 E= 1.587654D+00
MO Center= 4.2D-01, -3.9D-01, 1.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 16.014581 9 C s 217 15.592175 8 C s
213 -11.497698 8 C s 273 10.956078 10 C py
159 -10.885721 6 C s 160 -9.743629 6 C px
184 8.923281 7 C s 14 -7.730497 1 C s
128 7.501202 5 C py 272 -7.175836 10 C px
Vector 250 Occ=0.000000D+00 E= 1.605500D+00
MO Center= -1.0D+00, 7.1D-02, 6.8D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 13.553212 10 C px 128 -11.895551 5 C py
126 11.051798 5 C s 14 -7.894196 1 C s
39 -7.872144 2 C s 242 -7.755158 9 C s
273 -7.574126 10 C py 271 -7.124934 10 C s
243 6.338241 9 C px 217 -6.277254 8 C s
Vector 251 Occ=0.000000D+00 E= 1.632954D+00
MO Center= -5.2D-01, -3.7D-01, -1.7D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 18.381016 6 C s 126 -14.748892 5 C s
184 -13.091046 7 C s 242 -12.763494 9 C s
213 10.911934 8 C s 271 8.641553 10 C s
127 -8.297667 5 C px 10 8.172439 1 C s
97 -7.706562 4 O s 272 6.536701 10 C px
Vector 252 Occ=0.000000D+00 E= 1.646282D+00
MO Center= 3.9D-01, -9.0D-01, -1.2D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 5.816670 10 C s 10 -5.242151 1 C s
300 -5.006290 11 C s 213 3.186400 8 C s
329 -3.200523 12 O s 242 -3.049122 9 C s
101 3.014386 4 O s 40 -2.939522 2 C px
14 2.825278 1 C s 97 2.714834 4 O s
Vector 253 Occ=0.000000D+00 E= 1.657419D+00
MO Center= 8.6D-01, -9.4D-01, -6.3D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 9.944575 10 C px 128 -8.153738 5 C py
271 8.161719 10 C s 242 -8.081730 9 C s
243 7.249904 9 C px 155 6.480152 6 C s
126 -5.377815 5 C s 300 -5.356666 11 C s
157 -4.981771 6 C py 97 -4.823321 4 O s
Vector 254 Occ=0.000000D+00 E= 1.676043D+00
MO Center= 5.7D-01, 4.0D-01, 1.6D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 12.144377 5 C s 271 -10.034585 10 C s
272 7.133066 10 C px 128 -5.172363 5 C py
302 4.988451 11 C py 39 3.855241 2 C s
10 -3.470119 1 C s 101 -3.221784 4 O s
242 -3.076612 9 C s 184 3.003642 7 C s
Vector 255 Occ=0.000000D+00 E= 1.693076D+00
MO Center= 7.8D-01, 5.2D-01, 2.6D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
273 7.551396 10 C py 126 -5.672659 5 C s
271 5.554809 10 C s 14 -5.421753 1 C s
128 5.188116 5 C py 43 5.128924 2 C s
127 -5.066930 5 C px 156 4.589820 6 C px
300 4.110032 11 C s 213 3.044604 8 C s
Vector 256 Occ=0.000000D+00 E= 1.712552D+00
MO Center= -1.0D+00, 4.3D-01, -6.5D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.937300 2 C s 101 -6.909586 4 O s
10 -5.583267 1 C s 126 5.522411 5 C s
304 -4.797131 11 C s 35 -4.758071 2 C s
6 4.624914 1 C s 188 4.427769 7 C s
127 -3.875688 5 C px 58 -3.746735 2 C dzz
Vector 257 Occ=0.000000D+00 E= 1.731691D+00
MO Center= -6.4D-01, 1.6D-01, 1.9D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 12.459294 5 C s 271 -9.081312 10 C s
184 6.865924 7 C s 217 6.848782 8 C s
155 -6.675670 6 C s 160 -6.120543 6 C px
242 5.733726 9 C s 39 5.477457 2 C s
188 4.947600 7 C s 213 -4.620085 8 C s
Vector 258 Occ=0.000000D+00 E= 1.771053D+00
MO Center= 6.6D-01, 6.0D-01, 2.1D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 -6.002202 5 C px 39 5.881962 2 C s
273 4.874254 10 C py 101 -4.822250 4 O s
97 -4.404122 4 O s 155 3.738132 6 C s
14 -3.639120 1 C s 43 3.539541 2 C s
300 3.039046 11 C s 98 -2.810399 4 O px
Vector 259 Occ=0.000000D+00 E= 1.784362D+00
MO Center= -6.5D-01, -1.8D-01, -1.0D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 4.174719 10 C s 43 -2.968771 2 C s
155 2.819216 6 C s 128 2.345486 5 C py
10 2.084847 1 C s 169 -1.994381 6 C dxx
101 -1.939225 4 O s 213 1.946088 8 C s
14 1.800719 1 C s 304 -1.730538 11 C s
Vector 260 Occ=0.000000D+00 E= 1.828022D+00
MO Center= -9.7D-01, 6.8D-01, -3.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 5.799870 9 C s 272 -4.888702 10 C px
271 -3.731534 10 C s 128 3.603185 5 C py
39 -2.954148 2 C s 126 2.957789 5 C s
243 -2.742332 9 C px 14 2.494372 1 C s
43 -2.464979 2 C s 301 2.464832 11 C px
Vector 261 Occ=0.000000D+00 E= 1.855512D+00
MO Center= -2.7D-01, -1.1D+00, -2.2D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.392227 5 C s 128 4.873380 5 C py
155 -4.896780 6 C s 217 4.185739 8 C s
157 3.338333 6 C py 39 3.065401 2 C s
159 -2.937414 6 C s 300 2.854711 11 C s
14 -2.567598 1 C s 362 -2.579931 13 O s
Vector 262 Occ=0.000000D+00 E= 1.891326D+00
MO Center= -5.8D-01, -2.8D-01, -2.6D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.384844 4 O s 217 5.338899 8 C s
126 -4.974364 5 C s 160 -3.955084 6 C px
271 3.915508 10 C s 450 -3.811114 21 H s
188 3.557565 7 C s 362 3.561213 13 O s
300 -3.363143 11 C s 43 -3.031296 2 C s
Vector 263 Occ=0.000000D+00 E= 1.926810D+00
MO Center= 1.5D+00, 2.0D-01, 2.4D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 7.257614 10 C px 126 6.484702 5 C s
128 -6.178436 5 C py 273 -4.790477 10 C py
271 -4.568677 10 C s 185 -4.284041 7 C px
156 -4.100663 6 C px 242 -4.027262 9 C s
243 3.909350 9 C px 213 3.688912 8 C s
Vector 264 Occ=0.000000D+00 E= 1.956434D+00
MO Center= 7.3D-01, -3.6D-01, -6.9D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 5.297376 9 C s 215 3.503275 8 C py
273 -3.257525 10 C py 185 -3.156442 7 C px
228 2.990758 8 C dxy 213 -2.545909 8 C s
155 -2.516254 6 C s 244 2.425667 9 C py
317 -2.378396 11 C dyy 314 -2.361346 11 C dxx
Vector 265 Occ=0.000000D+00 E= 1.983557D+00
MO Center= 1.3D+00, -6.0D-01, 1.1D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 8.375245 9 C s 213 -5.873850 8 C s
271 -5.588543 10 C s 257 5.461957 9 C dxy
286 4.140482 10 C dxy 273 -3.575495 10 C py
228 3.289407 8 C dxy 244 3.177721 9 C py
126 3.146302 5 C s 127 2.732910 5 C px
Vector 266 Occ=0.000000D+00 E= 2.025942D+00
MO Center= 1.4D+00, 1.4D+00, 4.5D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 13.078284 7 C s 155 -10.418666 6 C s
213 -9.984718 8 C s 242 8.025626 9 C s
199 -5.986974 7 C dxy 127 5.106718 5 C px
170 -5.119402 6 C dxy 214 5.105496 8 C px
272 -4.788254 10 C px 156 -4.630717 6 C px
Vector 267 Occ=0.000000D+00 E= 2.040182D+00
MO Center= 1.8D+00, -1.9D-01, 1.3D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 4.763701 8 C s 213 3.639514 8 C s
286 3.294740 10 C dxy 256 -2.804565 9 C dxx
159 -2.625406 6 C s 230 2.316955 8 C dyy
257 2.300326 9 C dxy 244 -2.186256 9 C py
160 -2.084411 6 C px 155 -1.916729 6 C s
Vector 268 Occ=0.000000D+00 E= 2.044496D+00
MO Center= -1.2D+00, 8.7D-01, -2.4D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.606323 6 C s 128 -5.074546 5 C py
242 -4.762311 9 C s 213 4.211149 8 C s
272 3.781974 10 C px 126 -3.613131 5 C s
157 -3.256932 6 C py 184 -3.166831 7 C s
304 -2.980772 11 C s 217 -2.919514 8 C s
Vector 269 Occ=0.000000D+00 E= 2.075616D+00
MO Center= -1.0D+00, -1.6D-01, -2.2D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 2.172063 10 C s 285 2.100963 10 C dxx
213 2.076299 8 C s 242 -1.793654 9 C s
143 -1.759580 5 C dyy 184 -1.695879 7 C s
362 -1.624929 13 O s 101 1.365169 4 O s
128 1.359637 5 C py 316 1.357235 11 C dxz
Vector 270 Occ=0.000000D+00 E= 2.093472D+00
MO Center= 3.6D-01, -5.9D-01, 1.5D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 8.451915 6 C s 213 7.423479 8 C s
184 -7.323754 7 C s 242 -7.013248 9 C s
300 6.025121 11 C s 127 -5.147453 5 C px
288 4.542261 10 C dyy 238 -4.489753 9 C s
272 4.412758 10 C px 285 4.424673 10 C dxx
Vector 271 Occ=0.000000D+00 E= 2.124244D+00
MO Center= -1.1D+00, 1.9D-01, -3.3D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.008191 8 C s 97 4.960680 4 O s
160 -4.053065 6 C px 101 3.823951 4 O s
10 -3.312689 1 C s 159 -3.281925 6 C s
188 2.727021 7 C s 54 2.638312 2 C dxy
131 2.425525 5 C px 128 -2.408713 5 C py
Vector 272 Occ=0.000000D+00 E= 2.164096D+00
MO Center= -3.4D-01, -5.9D-01, 1.5D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
273 4.678309 10 C py 271 4.570933 10 C s
128 4.517837 5 C py 288 4.076129 10 C dyy
439 3.946631 20 H s 127 -3.723496 5 C px
259 -3.738883 9 C dyy 97 3.166561 4 O s
227 3.180748 8 C dxx 126 -3.092435 5 C s
Vector 273 Occ=0.000000D+00 E= 2.204013D+00
MO Center= 2.8D-01, -1.8D+00, -1.4D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 3.365374 11 C s 273 2.970371 10 C py
97 2.870476 4 O s 131 -2.429360 5 C px
127 -2.319951 5 C px 140 -2.148283 5 C dxx
288 2.093851 10 C dyy 40 -2.072078 2 C px
172 2.051044 6 C dyy 122 -1.976021 5 C s
Vector 274 Occ=0.000000D+00 E= 2.210036D+00
MO Center= 4.4D-01, 4.0D-01, 3.0D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 5.702724 6 C s 180 -5.558097 7 C s
409 -5.424114 17 H s 169 5.385170 6 C dxx
201 -5.067134 7 C dyy 419 4.890014 18 H s
172 4.733591 6 C dyy 97 4.507743 4 O s
126 4.261955 5 C s 257 -4.249161 9 C dxy
Vector 275 Occ=0.000000D+00 E= 2.273184D+00
MO Center= 8.5D-01, 3.8D-01, 3.4D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 10.354125 8 C dxx 429 -9.219337 19 H s
209 7.657115 8 C s 439 6.583272 20 H s
259 -6.221577 9 C dyy 201 -5.736859 7 C dyy
238 -5.541424 9 C s 419 5.238266 18 H s
180 -5.127013 7 C s 213 -4.845566 8 C s
Vector 276 Occ=0.000000D+00 E= 2.294370D+00
MO Center= -5.9D-02, 1.4D-02, 2.1D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
419 -6.815591 18 H s 201 6.537902 7 C dyy
227 -6.070472 8 C dxx 180 5.567715 7 C s
43 5.506886 2 C s 429 5.218155 19 H s
209 -4.729001 8 C s 14 -4.583511 1 C s
199 4.586938 7 C dxy 217 -4.353206 8 C s
Vector 277 Occ=0.000000D+00 E= 2.378490D+00
MO Center= 5.0D-01, -2.7D-01, 2.5D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 10.853852 6 C dxy 419 -9.894680 18 H s
184 -9.427778 7 C s 199 9.396920 7 C dxy
409 8.907153 17 H s 227 -8.484955 8 C dxx
429 8.267553 19 H s 201 7.729574 7 C dyy
213 7.297252 8 C s 257 -7.117045 9 C dxy
Vector 278 Occ=0.000000D+00 E= 2.398400D+00
MO Center= -3.8D-01, -1.3D+00, 9.0D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 11.657636 13 O s 449 -6.149577 21 H s
97 -4.836571 4 O s 360 4.765503 13 O py
242 4.571688 9 C s 213 -3.561569 8 C s
271 3.563589 10 C s 439 3.415993 20 H s
302 -3.145715 11 C py 333 -3.152449 12 O s
Vector 279 Occ=0.000000D+00 E= 2.456113D+00
MO Center= -4.4D-01, -2.7D-01, 1.5D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.323808 5 C s 213 -7.214590 8 C s
184 7.149889 7 C s 170 -6.427763 6 C dxy
199 -5.490843 7 C dxy 419 5.252582 18 H s
155 -5.114073 6 C s 257 5.035657 9 C dxy
429 -4.842807 19 H s 409 -4.777520 17 H s
Vector 280 Occ=0.000000D+00 E= 2.476842D+00
MO Center= -1.2D-01, -9.2D-01, 1.2D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 5.975214 9 C dxy 286 5.914514 10 C dxy
358 4.620142 13 O s 242 3.734127 9 C s
439 3.632124 20 H s 14 3.246347 1 C s
126 -3.249850 5 C s 97 2.730996 4 O s
301 2.628800 11 C px 98 2.524094 4 O px
Vector 281 Occ=0.000000D+00 E= 2.508025D+00
MO Center= -1.1D+00, 4.2D-01, -5.5D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.286847 4 O s 155 -8.908750 6 C s
358 7.138693 13 O s 127 6.477154 5 C px
170 -5.451788 6 C dxy 184 5.302064 7 C s
409 -5.257609 17 H s 242 5.085799 9 C s
273 -4.650218 10 C py 140 -4.314476 5 C dxx
Vector 282 Occ=0.000000D+00 E= 2.585905D+00
MO Center= -5.3D-01, 2.1D-01, -6.8D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.068807 3 O s 329 5.553114 12 O s
242 4.694364 9 C s 213 -3.958492 8 C s
217 -3.854527 8 C s 227 3.611822 8 C dxx
184 3.404538 7 C s 238 -3.306231 9 C s
429 -3.201132 19 H s 155 -3.183781 6 C s
Vector 283 Occ=0.000000D+00 E= 2.617049D+00
MO Center= 3.2D-03, -8.8D-01, -5.4D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 8.635242 12 O s 68 -7.266052 3 O s
43 -4.919842 2 C s 126 4.281565 5 C s
14 3.923213 1 C s 213 -3.870040 8 C s
227 3.661937 8 C dxx 302 3.643419 11 C py
439 3.552152 20 H s 97 -3.366429 4 O s
Vector 284 Occ=0.000000D+00 E= 2.634260D+00
MO Center= -1.3D+00, 6.3D-01, -2.0D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.224110 3 O s 14 3.152272 1 C s
155 3.156951 6 C s 358 -3.157658 13 O s
170 2.796647 6 C dxy 272 2.788612 10 C px
141 2.741196 5 C dxy 242 -2.600139 9 C s
140 2.540900 5 C dxx 409 2.367596 17 H s
Vector 285 Occ=0.000000D+00 E= 2.663164D+00
MO Center= 5.4D-01, -1.0D+00, -3.6D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 6.296873 12 O s 126 4.408508 5 C s
314 -3.550223 11 C dxx 140 -3.258242 5 C dxx
217 3.092711 8 C s 296 -3.082896 11 C s
331 2.838963 12 O py 159 -2.478484 6 C s
301 -2.422411 11 C px 122 -2.356041 5 C s
Vector 286 Occ=0.000000D+00 E= 2.684542D+00
MO Center= 1.4D+00, -2.2D-01, 1.3D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.382296 1 C s 217 -2.313023 8 C s
329 -2.293051 12 O s 314 2.145461 11 C dxx
126 -1.951178 5 C s 286 1.939963 10 C dxy
44 1.787113 2 C px 257 1.648274 9 C dxy
302 -1.614755 11 C py 429 -1.584266 19 H s
Vector 287 Occ=0.000000D+00 E= 2.707646D+00
MO Center= -3.8D-01, -1.1D+00, 7.0D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 4.290904 11 C s 450 4.165236 21 H s
315 -4.054624 11 C dxy 362 -3.709331 13 O s
188 -3.503926 7 C s 449 -2.776376 21 H s
68 2.499319 3 O s 217 -2.170146 8 C s
285 -2.115895 10 C dxx 141 2.060598 5 C dxy
Vector 288 Occ=0.000000D+00 E= 2.777424D+00
MO Center= -2.4D+00, 2.5D-01, 1.2D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 2.948579 8 C s 358 -2.807847 13 O s
379 -2.764424 14 H s 304 -2.609995 11 C s
188 2.486814 7 C s 362 2.469969 13 O s
131 2.404103 5 C px 130 -2.048126 5 C s
389 1.966637 15 H s 160 -1.898058 6 C px
Vector 289 Occ=0.000000D+00 E= 2.825518D+00
MO Center= 1.9D+00, 1.0D+00, 3.6D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 1.712680 8 C s 183 -1.162299 7 C pz
159 -1.135045 6 C s 160 -1.128603 6 C px
39 -1.036691 2 C s 179 0.867667 7 C pz
241 0.858368 9 C pz 161 -0.731972 6 C py
189 -0.708621 7 C px 131 0.677395 5 C px
Vector 290 Occ=0.000000D+00 E= 2.835300D+00
MO Center= -7.0D-01, 7.1D-01, -1.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.753397 8 C s 159 -4.675032 6 C s
14 3.924211 1 C s 160 -3.734868 6 C px
131 3.355272 5 C px 43 -3.008388 2 C s
97 -2.998189 4 O s 189 -2.755668 7 C px
399 -2.767267 16 H s 190 2.481472 7 C py
Vector 291 Occ=0.000000D+00 E= 2.845107D+00
MO Center= 1.8D-01, 7.9D-01, 5.6D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 5.997360 8 C s 159 -4.145164 6 C s
43 -3.463859 2 C s 160 -3.063141 6 C px
189 -2.570599 7 C px 399 -2.442048 16 H s
190 2.261106 7 C py 14 2.026046 1 C s
213 1.909922 8 C s 161 -1.882922 6 C py
Vector 292 Occ=0.000000D+00 E= 2.864313D+00
MO Center= 3.7D-01, -4.4D-01, 1.9D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 3.769024 8 C s 43 -3.243644 2 C s
14 2.949085 1 C s 358 2.870793 13 O s
450 -2.366233 21 H s 188 2.344988 7 C s
155 2.277096 6 C s 429 2.240066 19 H s
304 -2.079326 11 C s 273 -2.066254 10 C py
Vector 293 Occ=0.000000D+00 E= 2.871414D+00
MO Center= 1.6D+00, 8.5D-01, 2.7D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 4.438592 8 C s 188 4.380243 7 C s
97 -3.613296 4 O s 271 3.337272 10 C s
304 -3.061311 11 C s 429 3.071431 19 H s
127 -2.873955 5 C px 419 2.630113 18 H s
409 2.442871 17 H s 140 2.246085 5 C dxx
Vector 294 Occ=0.000000D+00 E= 2.898457D+00
MO Center= -1.2D-01, -5.5D-01, 1.3D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
450 -2.502866 21 H s 39 2.406727 2 C s
101 -2.406178 4 O s 126 1.979044 5 C s
14 1.783077 1 C s 358 1.786178 13 O s
399 1.577461 16 H s 188 1.532205 7 C s
217 1.533454 8 C s 317 -1.356804 11 C dyy
Vector 295 Occ=0.000000D+00 E= 2.913848D+00
MO Center= -9.7D-01, 4.5D-01, -2.1D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
450 2.394751 21 H s 188 -1.976901 7 C s
217 -1.700185 8 C s 304 1.587679 11 C s
97 1.531566 4 O s 43 1.510272 2 C s
271 -1.473926 10 C s 160 1.452305 6 C px
103 1.343846 4 O py 277 1.274343 10 C py
Vector 296 Occ=0.000000D+00 E= 2.931623D+00
MO Center= 1.8D-01, -4.4D-01, -1.2D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 5.326496 8 C s 160 -3.335931 6 C px
188 2.863139 7 C s 155 2.732346 6 C s
14 2.520812 1 C s 101 2.453061 4 O s
159 -2.465117 6 C s 131 2.237701 5 C px
304 -2.192545 11 C s 39 -2.143142 2 C s
Vector 297 Occ=0.000000D+00 E= 2.975593D+00
MO Center= -1.3D+00, 3.5D-01, -1.5D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.629539 1 C s 43 -5.507691 2 C s
97 -2.954628 4 O s 39 2.540256 2 C s
44 2.297197 2 C px 68 -2.206916 3 O s
389 2.051922 15 H s 399 2.000384 16 H s
6 -1.801544 1 C s 188 -1.455984 7 C s
Vector 298 Occ=0.000000D+00 E= 2.989304D+00
MO Center= -3.1D-01, 3.1D-01, 2.1D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.021843 2 C s 14 -6.286204 1 C s
131 2.369705 5 C px 184 -2.318834 7 C s
419 -2.286383 18 H s 68 2.212417 3 O s
188 1.717751 7 C s 213 1.691919 8 C s
429 1.620174 19 H s 130 -1.597362 5 C s
Vector 299 Occ=0.000000D+00 E= 3.001548D+00
MO Center= 1.4D+00, 5.7D-01, 2.8D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 5.169194 10 C s 126 -4.239814 5 C s
273 3.227787 10 C py 127 -3.134816 5 C px
429 -2.781556 19 H s 409 2.704632 17 H s
419 2.624664 18 H s 439 -2.441669 20 H s
156 2.361022 6 C px 244 -2.249340 9 C py
Vector 300 Occ=0.000000D+00 E= 3.065949D+00
MO Center= 1.5D+00, 7.1D-01, 2.9D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 3.746515 9 C s 155 3.545246 6 C s
97 2.877106 4 O s 244 2.880481 9 C py
409 2.739701 17 H s 184 -2.461223 7 C s
273 -2.347278 10 C py 157 -2.141296 6 C py
271 -2.143999 10 C s 213 -2.002863 8 C s
Vector 301 Occ=0.000000D+00 E= 3.087706D+00
MO Center= -3.9D-01, 6.1D-01, 6.3D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.207243 5 C s 217 4.644254 8 C s
97 4.287259 4 O s 155 -4.290494 6 C s
68 -4.020529 3 O s 184 3.552045 7 C s
10 -3.217693 1 C s 101 -3.039265 4 O s
188 3.047090 7 C s 160 -2.856978 6 C px
Vector 302 Occ=0.000000D+00 E= 3.092006D+00
MO Center= 1.1D+00, 4.3D-01, 2.8D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 4.749638 9 C s 155 4.012293 6 C s
217 -3.800555 8 C s 439 3.577345 20 H s
213 -3.321159 8 C s 409 2.861710 17 H s
244 2.767499 9 C py 157 -2.725337 6 C py
429 -2.601919 19 H s 159 2.569602 6 C s
Vector 303 Occ=0.000000D+00 E= 3.131494D+00
MO Center= -1.2D+00, 9.4D-01, -2.1D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.010926 3 O s 72 -3.446673 3 O s
10 -3.013651 1 C s 389 2.757165 15 H s
379 2.739513 14 H s 43 2.569883 2 C s
217 2.040529 8 C s 39 1.903117 2 C s
184 1.519428 7 C s 242 1.490190 9 C s
Vector 304 Occ=0.000000D+00 E= 3.138560D+00
MO Center= 1.0D-01, 7.2D-01, 7.9D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -2.499714 4 O s 39 2.344549 2 C s
131 1.782959 5 C px 68 -1.722428 3 O s
43 1.699620 2 C s 155 1.601966 6 C s
379 -1.459099 14 H s 101 -1.386778 4 O s
72 1.286234 3 O s 127 -1.204253 5 C px
Vector 305 Occ=0.000000D+00 E= 3.156286D+00
MO Center= -2.7D+00, 6.2D-01, -5.4D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
389 2.501860 15 H s 155 1.404656 6 C s
213 1.327894 8 C s 379 -1.109231 14 H s
27 -1.064995 1 C dyy 10 -1.026178 1 C s
39 -1.011714 2 C s 68 -0.977951 3 O s
128 -0.921347 5 C py 126 0.908227 5 C s
Vector 306 Occ=0.000000D+00 E= 3.163741D+00
MO Center= 3.9D-01, 3.9D-01, 2.1D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.847719 5 C s 97 6.083072 4 O s
242 5.543096 9 C s 155 -5.413011 6 C s
213 -4.677801 8 C s 271 -3.933887 10 C s
184 3.802694 7 C s 127 2.714480 5 C px
68 -2.634556 3 O s 101 -2.548183 4 O s
Vector 307 Occ=0.000000D+00 E= 3.175164D+00
MO Center= 1.3D+00, 5.5D-01, 2.6D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.026816 5 C s 273 -1.252927 10 C py
68 -1.238119 3 O s 43 -1.214732 2 C s
131 -1.135749 5 C px 127 1.126844 5 C px
10 1.093876 1 C s 155 -1.075001 6 C s
101 -1.068446 4 O s 213 -1.001519 8 C s
Vector 308 Occ=0.000000D+00 E= 3.184737D+00
MO Center= -5.0D-01, 7.4D-01, -1.2D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.139251 2 C s 68 3.740179 3 O s
10 3.318825 1 C s 39 2.630855 2 C s
127 2.339694 5 C px 358 2.199364 13 O s
379 -2.113271 14 H s 97 2.047017 4 O s
14 -1.990782 1 C s 40 1.955612 2 C px
Vector 309 Occ=0.000000D+00 E= 3.217881D+00
MO Center= 5.4D-01, -1.5D+00, -1.4D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 7.423832 12 O s 358 -4.527862 13 O s
272 2.541838 10 C px 362 2.390526 13 O s
333 -2.270179 12 O s 97 -2.236084 4 O s
126 2.201439 5 C s 305 2.161905 11 C px
348 -2.126715 12 O dzz 343 -1.983672 12 O dxx
Vector 310 Occ=0.000000D+00 E= 3.234757D+00
MO Center= -1.9D+00, 6.6D-01, -1.9D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.945063 3 O s 126 -3.261919 5 C s
329 -2.490893 12 O s 217 -2.388741 8 C s
10 -2.041436 1 C s 399 1.929740 16 H s
213 -1.906524 8 C s 159 1.493196 6 C s
160 1.469236 6 C px 127 -1.441120 5 C px
Vector 311 Occ=0.000000D+00 E= 3.251244D+00
MO Center= -5.2D-02, 4.7D-01, 2.2D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.415285 5 C s 97 5.329984 4 O s
127 4.196488 5 C px 184 3.586191 7 C s
271 -3.421988 10 C s 155 -3.273544 6 C s
68 3.169474 3 O s 101 -2.960753 4 O s
156 -2.462894 6 C px 409 -2.356733 17 H s
Vector 312 Occ=0.000000D+00 E= 3.284066D+00
MO Center= 1.1D+00, 5.4D-01, 2.1D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.767316 4 O s 127 2.440802 5 C px
43 2.082402 2 C s 213 -2.012059 8 C s
329 1.910771 12 O s 155 -1.803665 6 C s
271 -1.811233 10 C s 40 1.719626 2 C px
101 -1.602653 4 O s 14 -1.564840 1 C s
Vector 313 Occ=0.000000D+00 E= 3.286983D+00
MO Center= -1.5D-02, -6.4D-01, 5.5D-03, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 4.153288 8 C s 329 3.959182 12 O s
155 3.261238 6 C s 358 3.196939 13 O s
242 -3.102920 9 C s 184 -3.031590 7 C s
140 2.492475 5 C dxx 304 2.440788 11 C s
439 -2.339464 20 H s 362 -2.258727 13 O s
Vector 314 Occ=0.000000D+00 E= 3.298040D+00
MO Center= 6.0D-01, 2.4D-02, 1.6D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.780494 6 C s 126 1.978477 5 C s
101 -1.519533 4 O s 358 1.518758 13 O s
419 -1.431749 18 H s 286 -1.298093 10 C dxy
257 -1.224896 9 C dxy 429 1.223388 19 H s
242 -1.215540 9 C s 300 -1.203276 11 C s
Vector 315 Occ=0.000000D+00 E= 3.315193D+00
MO Center= 1.2D+00, 5.4D-01, 1.7D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.385273 6 C s 184 -3.705369 7 C s
68 -3.147382 3 O s 358 2.507061 13 O s
300 -2.432436 11 C s 43 -2.383694 2 C s
14 2.226617 1 C s 97 -2.025042 4 O s
271 1.895082 10 C s 429 1.883674 19 H s
Vector 316 Occ=0.000000D+00 E= 3.329720D+00
MO Center= 1.0D+00, -1.4D-01, 1.8D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.622085 5 C s 273 -3.213529 10 C py
43 -3.084181 2 C s 128 -2.592758 5 C py
217 -2.532132 8 C s 131 -2.492469 5 C px
300 -2.413031 11 C s 39 -2.301583 2 C s
155 2.286976 6 C s 159 1.962139 6 C s
Vector 317 Occ=0.000000D+00 E= 3.340762D+00
MO Center= 8.5D-01, -2.5D-01, 1.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 2.831546 8 C s 217 -2.844584 8 C s
126 -2.268777 5 C s 14 2.154957 1 C s
329 -1.807025 12 O s 127 1.606172 5 C px
272 -1.568874 10 C px 419 -1.558917 18 H s
189 1.489653 7 C px 362 1.496499 13 O s
Vector 318 Occ=0.000000D+00 E= 3.347144D+00
MO Center= -6.2D-03, 2.8D-01, 2.0D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.609376 5 C s 273 -3.147803 10 C py
272 3.024582 10 C px 128 -2.297490 5 C py
188 1.867898 7 C s 184 -1.837616 7 C s
301 -1.659034 11 C px 213 -1.591307 8 C s
127 1.565377 5 C px 358 -1.541349 13 O s
Vector 319 Occ=0.000000D+00 E= 3.363224D+00
MO Center= 4.6D-01, 2.8D-01, 1.0D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.662404 9 C s 271 -3.457706 10 C s
126 -2.812416 5 C s 243 -2.812112 9 C px
184 2.793472 7 C s 272 -2.759244 10 C px
429 -2.601928 19 H s 217 -2.522619 8 C s
214 2.241992 8 C px 157 -1.586521 6 C py
Vector 320 Occ=0.000000D+00 E= 3.377427D+00
MO Center= 4.3D-01, -5.6D-01, 4.5D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.946189 5 C s 213 -3.263871 8 C s
272 2.548182 10 C px 157 2.129074 6 C py
409 -1.938714 17 H s 329 -1.833925 12 O s
39 -1.821950 2 C s 101 1.650281 4 O s
242 -1.633047 9 C s 419 1.633351 18 H s
Vector 321 Occ=0.000000D+00 E= 3.406712D+00
MO Center= 1.2D+00, 2.9D-01, 2.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.187899 6 C s 242 -6.254074 9 C s
271 -5.482288 10 C s 128 -4.270948 5 C py
272 3.723656 10 C px 213 3.479561 8 C s
157 -3.017308 6 C py 358 -2.472926 13 O s
419 -2.127635 18 H s 126 -2.091128 5 C s
Vector 322 Occ=0.000000D+00 E= 3.409323D+00
MO Center= 5.4D-01, 6.3D-01, 2.0D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -4.064233 6 C s 126 4.021732 5 C s
304 3.399096 11 C s 184 2.899663 7 C s
127 2.863281 5 C px 271 -2.789250 10 C s
190 2.318402 7 C py 188 -1.984464 7 C s
273 -1.989923 10 C py 159 -1.920922 6 C s
Vector 323 Occ=0.000000D+00 E= 3.428635D+00
MO Center= 6.3D-01, 3.2D-01, 1.5D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 4.403047 13 O s 329 -3.551309 12 O s
155 2.960398 6 C s 244 2.850147 9 C py
131 -2.286964 5 C px 218 2.043073 8 C px
243 -2.042253 9 C px 214 2.018409 8 C px
242 1.987921 9 C s 301 1.923177 11 C px
Vector 324 Occ=0.000000D+00 E= 3.437942D+00
MO Center= 9.6D-01, 6.5D-01, 2.4D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 5.080026 10 C s 273 2.885155 10 C py
127 -2.137461 5 C px 217 1.918618 8 C s
128 1.772559 5 C py 126 -1.661441 5 C s
419 1.669192 18 H s 101 -1.628434 4 O s
161 -1.591812 6 C py 440 -1.590641 20 H s
Vector 325 Occ=0.000000D+00 E= 3.452538D+00
MO Center= 2.9D-01, -6.8D-02, 1.1D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.639491 7 C s 213 -6.163684 8 C s
126 5.894710 5 C s 300 4.292046 11 C s
159 -3.715909 6 C s 217 3.586175 8 C s
409 -3.514197 17 H s 358 3.422936 13 O s
140 -2.782384 5 C dxx 271 -2.662637 10 C s
Vector 326 Occ=0.000000D+00 E= 3.466401D+00
MO Center= 6.8D-01, 8.5D-02, 1.2D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -3.039664 9 C s 10 3.019431 1 C s
126 2.455773 5 C s 127 2.445595 5 C px
156 -2.445977 6 C px 271 -2.262560 10 C s
272 1.932634 10 C px 97 1.801887 4 O s
40 1.787681 2 C px 184 1.760149 7 C s
Vector 327 Occ=0.000000D+00 E= 3.468540D+00
MO Center= 9.3D-01, 4.6D-02, 1.3D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.885725 7 C s 68 2.483154 3 O s
213 -2.441350 8 C s 217 2.245058 8 C s
409 -1.998461 17 H s 273 1.947998 10 C py
300 1.872586 11 C s 160 -1.762458 6 C px
186 -1.739322 7 C py 358 1.715707 13 O s
Vector 328 Occ=0.000000D+00 E= 3.485622D+00
MO Center= -2.3D+00, 8.5D-01, -8.5D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.039197 1 C s 126 -4.896412 5 C s
39 -3.662520 2 C s 11 3.606076 1 C px
68 3.139069 3 O s 40 2.903426 2 C px
271 2.528720 10 C s 156 2.345685 6 C px
7 1.849905 1 C px 35 -1.824376 2 C s
Vector 329 Occ=0.000000D+00 E= 3.502639D+00
MO Center= 2.3D-01, 5.7D-01, 1.3D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.245883 5 C s 242 -4.740364 9 C s
213 4.013885 8 C s 68 -2.888709 3 O s
272 2.514432 10 C px 227 -2.190401 8 C dxx
155 -2.078253 6 C s 301 -2.048347 11 C px
39 1.997147 2 C s 315 -1.968047 11 C dxy
Vector 330 Occ=0.000000D+00 E= 3.505387D+00
MO Center= 3.8D-01, 6.9D-01, 1.5D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.351419 1 C s 155 3.238065 6 C s
39 -2.663386 2 C s 14 1.899757 1 C s
271 -1.909010 10 C s 128 -1.814718 5 C py
11 1.745577 1 C px 156 -1.561900 6 C px
126 -1.426430 5 C s 40 1.372479 2 C px
Vector 331 Occ=0.000000D+00 E= 3.537752D+00
MO Center= -5.7D-01, 4.2D-01, -8.1D-03, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
273 3.179306 10 C py 358 2.728506 13 O s
127 -2.382987 5 C px 217 -2.263489 8 C s
131 -1.969000 5 C px 155 -1.860633 6 C s
213 1.853534 8 C s 300 1.860472 11 C s
160 1.818224 6 C px 159 1.769323 6 C s
Vector 332 Occ=0.000000D+00 E= 3.547524D+00
MO Center= 2.5D-01, 8.5D-02, 1.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.776420 7 C s 242 7.804811 9 C s
155 -7.459628 6 C s 213 -6.560951 8 C s
271 -4.885512 10 C s 304 4.887559 11 C s
300 4.524393 11 C s 272 -3.876468 10 C px
214 3.313147 8 C px 188 -3.236069 7 C s
Vector 333 Occ=0.000000D+00 E= 3.565478D+00
MO Center= -5.7D-01, 6.9D-01, 9.3D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 4.039232 10 C px 126 3.758205 5 C s
300 3.670237 11 C s 127 -3.471181 5 C px
217 3.177437 8 C s 101 -2.584507 4 O s
128 -2.284239 5 C py 97 -1.973970 4 O s
155 1.932077 6 C s 159 -1.904121 6 C s
Vector 334 Occ=0.000000D+00 E= 3.567294D+00
MO Center= 1.0D+00, 4.1D-01, 2.2D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.805059 4 O s 300 -3.471301 11 C s
184 -3.443243 7 C s 273 -3.292194 10 C py
127 3.161688 5 C px 14 3.117545 1 C s
358 -2.265129 13 O s 10 2.167121 1 C s
186 2.053640 7 C py 214 -2.027198 8 C px
Vector 335 Occ=0.000000D+00 E= 3.586369D+00
MO Center= -3.5D-01, 4.9D-01, 3.1D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.829839 4 O s 213 2.024828 8 C s
68 -1.984481 3 O s 217 1.861116 8 C s
39 -1.671995 2 C s 42 -1.625922 2 C pz
379 -1.551088 14 H s 300 1.535945 11 C s
273 1.518044 10 C py 131 1.448218 5 C px
Vector 336 Occ=0.000000D+00 E= 3.592192D+00
MO Center= 1.0D+00, 7.1D-01, 2.1D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.700652 3 O s 97 -2.575605 4 O s
155 2.416360 6 C s 184 -2.221922 7 C s
101 -1.718784 4 O s 242 -1.714088 9 C s
126 1.551888 5 C s 301 -1.522049 11 C px
42 1.505892 2 C pz 273 -1.478977 10 C py
Vector 337 Occ=0.000000D+00 E= 3.598868D+00
MO Center= -1.0D+00, 4.5D-01, 5.0D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 2.367074 8 C s 379 2.098030 14 H s
9 -1.758147 1 C pz 271 -1.719320 10 C s
14 1.627431 1 C s 126 -1.599840 5 C s
43 -1.554462 2 C s 184 -1.465083 7 C s
244 -1.384283 9 C py 389 -1.324628 15 H s
Vector 338 Occ=0.000000D+00 E= 3.612020D+00
MO Center= -4.9D-01, 4.3D-01, 8.9D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 4.446987 11 C s 271 -3.644579 10 C s
273 2.706791 10 C py 126 -2.092003 5 C s
43 1.636543 2 C s 170 1.567361 6 C dxy
302 1.573302 11 C py 128 -1.558899 5 C py
14 -1.550238 1 C s 389 1.547770 15 H s
Vector 339 Occ=0.000000D+00 E= 3.619729D+00
MO Center= -6.0D-01, 1.3D-01, 4.2D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.045528 5 C s 300 -3.795792 11 C s
273 -3.261655 10 C py 184 2.445665 7 C s
379 -2.184831 14 H s 409 -2.120866 17 H s
43 -2.070296 2 C s 14 1.801081 1 C s
329 1.796634 12 O s 301 -1.754918 11 C px
Vector 340 Occ=0.000000D+00 E= 3.635279D+00
MO Center= -1.6D+00, 4.8D-01, -2.5D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.342242 4 O s 126 -3.851737 5 C s
272 -3.358458 10 C px 399 2.940027 16 H s
213 2.675067 8 C s 358 2.292215 13 O s
184 -2.112694 7 C s 68 1.977549 3 O s
8 -1.825204 1 C py 242 1.809599 9 C s
Vector 341 Occ=0.000000D+00 E= 3.638515D+00
MO Center= 5.7D-01, 1.8D-01, 1.1D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -5.147506 9 C s 155 4.779543 6 C s
300 4.353240 11 C s 126 -3.884780 5 C s
273 3.579370 10 C py 272 3.282585 10 C px
358 -2.580007 13 O s 128 -2.205798 5 C py
302 2.175461 11 C py 184 -2.164009 7 C s
Vector 342 Occ=0.000000D+00 E= 3.650387D+00
MO Center= 4.3D-01, 4.0D-01, 1.2D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.547042 4 O s 126 3.478937 5 C s
358 -2.728705 13 O s 409 -2.473508 17 H s
151 2.446574 6 C s 155 -2.436571 6 C s
329 2.274422 12 O s 14 -2.159036 1 C s
419 1.986694 18 H s 68 -1.957246 3 O s
Vector 343 Occ=0.000000D+00 E= 3.666191D+00
MO Center= -3.6D-01, 4.7D-01, 1.3D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 5.044225 8 C s 126 3.503976 5 C s
160 -3.509050 6 C px 188 3.151457 7 C s
170 -3.113050 6 C dxy 213 2.954897 8 C s
159 -2.914785 6 C s 184 -2.835203 7 C s
140 -2.383380 5 C dxx 190 2.285280 7 C py
Vector 344 Occ=0.000000D+00 E= 3.694160D+00
MO Center= 7.5D-01, 2.0D-01, 9.9D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 3.839253 10 C s 68 -2.549913 3 O s
155 -2.509321 6 C s 128 2.259310 5 C py
217 -2.008696 8 C s 304 -1.998148 11 C s
159 1.895471 6 C s 184 1.759005 7 C s
244 1.612339 9 C py 302 -1.551318 11 C py
Vector 345 Occ=0.000000D+00 E= 3.722601D+00
MO Center= 6.7D-01, -1.7D-01, 1.3D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -5.981533 7 C s 155 5.549675 6 C s
213 4.812969 8 C s 242 -3.631821 9 C s
273 3.548702 10 C py 127 -3.136733 5 C px
217 3.020981 8 C s 126 -2.849561 5 C s
97 -2.670334 4 O s 159 -2.658180 6 C s
Vector 346 Occ=0.000000D+00 E= 3.728377D+00
MO Center= 7.5D-01, 5.1D-01, 2.3D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 10.956524 9 C s 126 10.810469 5 C s
184 10.687413 7 C s 213 -10.689843 8 C s
271 -9.392267 10 C s 155 -9.341352 6 C s
273 -6.932896 10 C py 127 5.175438 5 C px
186 -4.644816 7 C py 214 4.626595 8 C px
Vector 347 Occ=0.000000D+00 E= 3.766244D+00
MO Center= 7.6D-01, 9.4D-02, 1.6D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.517216 9 C s 271 -5.764094 10 C s
213 -3.444237 8 C s 39 3.103060 2 C s
272 -3.116798 10 C px 329 -2.687825 12 O s
300 2.646117 11 C s 199 2.495194 7 C dxy
97 -2.302106 4 O s 409 -2.310082 17 H s
Vector 348 Occ=0.000000D+00 E= 3.778904D+00
MO Center= -3.0D-01, 6.7D-01, -5.2D-03, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.127265 2 C s 188 3.500417 7 C s
155 -3.010843 6 C s 217 2.597636 8 C s
160 -2.439905 6 C px 126 2.315043 5 C s
43 2.284456 2 C s 14 -2.248825 1 C s
157 2.224518 6 C py 127 2.185258 5 C px
Vector 349 Occ=0.000000D+00 E= 3.805044D+00
MO Center= 9.7D-01, 3.8D-01, 2.6D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
429 3.229555 19 H s 227 -3.124905 8 C dxx
217 3.105627 8 C s 242 2.998308 9 C s
97 2.892199 4 O s 439 -2.765904 20 H s
213 -2.736083 8 C s 300 -2.446518 11 C s
419 -2.415302 18 H s 170 2.376093 6 C dxy
Vector 350 Occ=0.000000D+00 E= 3.809771D+00
MO Center= -7.5D-01, 4.1D-01, 4.8D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.096503 6 C s 126 -4.419372 5 C s
213 4.321520 8 C s 97 3.508669 4 O s
184 -3.067675 7 C s 242 -3.030627 9 C s
14 -2.726497 1 C s 199 -2.515239 7 C dxy
39 2.488749 2 C s 157 -2.488161 6 C py
Vector 351 Occ=0.000000D+00 E= 3.823039D+00
MO Center= -1.3D+00, 3.3D-02, -3.8D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 2.808953 10 C s 217 2.774618 8 C s
329 2.720296 12 O s 97 -2.526180 4 O s
242 -2.347191 9 C s 272 2.321887 10 C px
155 2.258557 6 C s 300 -2.219399 11 C s
302 2.079673 11 C py 14 1.987602 1 C s
Vector 352 Occ=0.000000D+00 E= 3.828803D+00
MO Center= 5.2D-01, 5.9D-01, 2.3D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 5.622387 5 C px 273 -4.824085 10 C py
271 -4.099371 10 C s 213 -3.968840 8 C s
300 -3.966541 11 C s 101 3.626859 4 O s
217 3.253639 8 C s 242 3.215498 9 C s
184 2.977484 7 C s 97 2.459140 4 O s
Vector 353 Occ=0.000000D+00 E= 3.846269D+00
MO Center= -1.2D-01, 4.5D-01, 5.7D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 12.617581 9 C s 184 12.362167 7 C s
213 -12.204855 8 C s 271 -12.259146 10 C s
155 -11.085002 6 C s 126 9.048348 5 C s
214 5.716661 8 C px 244 5.215033 9 C py
127 4.791279 5 C px 217 -4.604684 8 C s
Vector 354 Occ=0.000000D+00 E= 3.856216D+00
MO Center= 6.0D-01, 1.6D-01, 1.9D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
429 4.825019 19 H s 227 -4.369493 8 C dxx
199 4.090049 7 C dxy 122 -3.907466 5 C s
257 -3.736945 9 C dxy 143 -3.476289 5 C dyy
419 -3.410147 18 H s 39 3.227241 2 C s
286 -3.042178 10 C dxy 439 -2.980567 20 H s
Vector 355 Occ=0.000000D+00 E= 3.912320D+00
MO Center= -2.0D+00, 6.5D-01, -1.7D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 11.450939 5 C s 271 -6.778908 10 C s
97 -4.163243 4 O s 184 3.668272 7 C s
213 -3.617135 8 C s 272 3.589659 10 C px
155 -3.468305 6 C s 128 -2.564815 5 C py
273 -2.471680 10 C py 358 -2.410852 13 O s
Vector 356 Occ=0.000000D+00 E= 3.939661D+00
MO Center= 4.3D-01, 4.1D-02, 1.8D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -16.054178 10 C s 126 15.045414 5 C s
155 -10.050829 6 C s 184 9.204467 7 C s
213 -9.229938 8 C s 242 8.314850 9 C s
273 -7.014950 10 C py 127 6.596321 5 C px
257 -5.143222 9 C dxy 199 4.763042 7 C dxy
Vector 357 Occ=0.000000D+00 E= 3.950020D+00
MO Center= -6.9D-01, -6.0D-01, 3.0D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.986913 5 C s 155 -4.722113 6 C s
184 2.839463 7 C s 217 2.821575 8 C s
257 -2.648947 9 C dxy 271 -2.627907 10 C s
43 -2.473979 2 C s 122 -2.411502 5 C s
68 2.266315 3 O s 429 2.141506 19 H s
Vector 358 Occ=0.000000D+00 E= 3.967358D+00
MO Center= 2.4D+00, 1.1D+00, 3.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 3.959551 10 C s 126 -2.994446 5 C s
155 2.164142 6 C s 242 -2.145246 9 C s
213 1.805168 8 C s 184 -1.780601 7 C s
257 1.229792 9 C dxy 127 -1.074796 5 C px
199 -1.045012 7 C dxy 214 -1.036820 8 C px
Vector 359 Occ=0.000000D+00 E= 3.978897D+00
MO Center= -2.2D+00, 3.4D-01, 1.1D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.557291 5 C s 271 -3.409739 10 C s
97 -2.296041 4 O s 242 2.126925 9 C s
14 1.765325 1 C s 155 -1.662623 6 C s
243 -1.640892 9 C px 184 1.627701 7 C s
213 -1.514662 8 C s 101 -1.243148 4 O s
Vector 360 Occ=0.000000D+00 E= 4.003527D+00
MO Center= 2.0D+00, 9.7D-01, 3.5D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 1.810406 9 C s 271 -1.463176 10 C s
126 1.192037 5 C s 315 1.143516 11 C dxy
272 -1.116042 10 C px 155 -1.007128 6 C s
184 0.937783 7 C s 285 0.835372 10 C dxx
301 0.821406 11 C px 170 0.810879 6 C dxy
Vector 361 Occ=0.000000D+00 E= 4.006992D+00
MO Center= 1.0D-01, -1.1D+00, -3.0D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.309122 9 C s 272 -4.259582 10 C px
155 -3.330138 6 C s 213 -3.294524 8 C s
271 -3.099217 10 C s 184 3.022161 7 C s
301 2.500409 11 C px 243 -2.400735 9 C px
329 -2.271972 12 O s 128 2.215772 5 C py
Vector 362 Occ=0.000000D+00 E= 4.017690D+00
MO Center= 8.3D-01, 9.9D-01, 3.4D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 1.212556 9 C s 272 -1.091567 10 C px
43 1.041106 2 C s 273 0.938210 10 C py
243 -0.928821 9 C px 271 -0.927168 10 C s
128 0.847169 5 C py 11 -0.782988 1 C px
141 0.783322 5 C dxy 450 0.784993 21 H s
Vector 363 Occ=0.000000D+00 E= 4.030381D+00
MO Center= -1.6D+00, 7.0D-01, -1.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.733494 5 C s 271 -3.486865 10 C s
14 -2.932248 1 C s 273 -2.262065 10 C py
184 2.027419 7 C s 155 -1.838723 6 C s
128 -1.814689 5 C py 242 1.756629 9 C s
127 1.737400 5 C px 11 1.715554 1 C px
Vector 364 Occ=0.000000D+00 E= 4.043633D+00
MO Center= 1.7D+00, 8.3D-01, 2.7D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.364231 1 C s 43 -1.721499 2 C s
217 1.329431 8 C s 242 -1.209212 9 C s
131 1.106986 5 C px 160 -1.042374 6 C px
184 -1.000824 7 C s 213 0.983276 8 C s
170 0.963232 6 C dxy 155 0.897091 6 C s
Vector 365 Occ=0.000000D+00 E= 4.051700D+00
MO Center= 4.5D-01, 2.2D-01, 1.7D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 4.410829 11 C s 273 4.366057 10 C py
126 -3.891478 5 C s 14 -3.501542 1 C s
128 3.337153 5 C py 43 3.198380 2 C s
141 3.203959 5 C dxy 170 -3.143426 6 C dxy
127 -2.550171 5 C px 285 -2.537898 10 C dxx
Vector 366 Occ=0.000000D+00 E= 4.096024D+00
MO Center= 9.4D-01, 1.4D-01, 1.6D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 9.357909 10 C s 242 -6.998006 9 C s
126 -6.915024 5 C s 213 6.390877 8 C s
227 -5.531879 8 C dxx 429 5.324637 19 H s
257 -3.570096 9 C dxy 439 -3.352421 20 H s
209 -3.282907 8 C s 259 2.908832 9 C dyy
Vector 367 Occ=0.000000D+00 E= 4.119027D+00
MO Center= -1.0D+00, 9.2D-01, 2.7D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.999586 7 C s 271 -4.804848 10 C s
419 3.998953 18 H s 14 3.917085 1 C s
213 -3.460779 8 C s 242 3.253394 9 C s
97 -3.192059 4 O s 201 -3.153715 7 C dyy
43 -3.061391 2 C s 199 -3.062247 7 C dxy
Vector 368 Occ=0.000000D+00 E= 4.124923D+00
MO Center= -2.7D+00, 6.9D-01, -1.6D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.847489 5 C s 419 -2.297988 18 H s
199 2.217769 7 C dxy 242 -2.121266 9 C s
272 2.075941 10 C px 273 -2.028470 10 C py
450 -2.029038 21 H s 97 1.957956 4 O s
128 -1.964513 5 C py 184 -1.860048 7 C s
Vector 369 Occ=0.000000D+00 E= 4.138091D+00
MO Center= -1.5D+00, 7.8D-01, -1.4D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -9.262048 10 C s 126 8.680111 5 C s
184 7.164178 7 C s 155 -6.313639 6 C s
213 -6.230759 8 C s 242 5.056133 9 C s
14 -2.876180 1 C s 188 2.832646 7 C s
419 2.756945 18 H s 127 2.693399 5 C px
Vector 370 Occ=0.000000D+00 E= 4.149235D+00
MO Center= 1.4D+00, 3.9D-01, 2.4D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.617742 7 C s 126 4.876136 5 C s
213 -4.461207 8 C s 257 -4.069671 9 C dxy
439 -3.706881 20 H s 141 3.150942 5 C dxy
180 -3.128178 7 C s 419 3.030601 18 H s
286 -2.977310 10 C dxy 271 -2.901154 10 C s
Vector 371 Occ=0.000000D+00 E= 4.155038D+00
MO Center= -2.5D+00, 4.7D-01, 1.7D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.291518 4 O s 242 -3.485597 9 C s
184 -3.351810 7 C s 271 2.510424 10 C s
419 -2.511920 18 H s 155 2.450388 6 C s
199 2.318700 7 C dxy 213 2.269730 8 C s
201 2.060999 7 C dyy 170 1.924745 6 C dxy
Vector 372 Occ=0.000000D+00 E= 4.172321D+00
MO Center= 1.7D+00, 8.0D-01, 3.4D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 5.341564 9 C s 409 5.004564 17 H s
213 -4.878639 8 C s 155 4.475163 6 C s
439 4.235107 20 H s 170 3.299714 6 C dxy
259 -3.311953 9 C dyy 209 3.107637 8 C s
127 -3.040511 5 C px 429 -2.941617 19 H s
Vector 373 Occ=0.000000D+00 E= 4.195536D+00
MO Center= 5.8D-01, 2.9D-01, 2.8D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 9.400756 6 C s 184 -8.080274 7 C s
213 6.990353 8 C s 242 -4.470625 9 C s
300 4.010099 11 C s 288 3.515287 10 C dyy
286 3.181239 10 C dxy 126 -3.081977 5 C s
214 -2.959473 8 C px 128 -2.851591 5 C py
Vector 374 Occ=0.000000D+00 E= 4.229805D+00
MO Center= 8.8D-01, 6.5D-01, 3.3D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 10.208956 6 C s 242 -9.491915 9 C s
184 -8.956186 7 C s 213 8.589526 8 C s
126 -6.632529 5 C s 151 -4.826317 6 C s
271 4.705944 10 C s 238 4.415951 9 C s
180 4.203293 7 C s 169 -3.732593 6 C dxx
Vector 375 Occ=0.000000D+00 E= 4.261209D+00
MO Center= 2.7D-01, -2.8D-01, 2.3D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 4.394191 8 C s 184 -3.981879 7 C s
170 -3.582531 6 C dxy 199 -3.312913 7 C dxy
217 -3.327069 8 C s 68 -2.899969 3 O s
271 -2.832191 10 C s 159 2.684835 6 C s
450 2.416979 21 H s 230 -2.171031 8 C dyy
Vector 376 Occ=0.000000D+00 E= 4.269722D+00
MO Center= 1.7D+00, 8.9D-01, 3.5D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -3.188263 8 C s 244 3.004765 9 C py
126 2.946011 5 C s 184 -2.363648 7 C s
257 -2.374667 9 C dxy 156 2.218377 6 C px
215 2.103840 8 C py 155 -2.042031 6 C s
243 1.983032 9 C px 273 -1.877887 10 C py
Vector 377 Occ=0.000000D+00 E= 4.273582D+00
MO Center= -2.1D+00, 1.5D-01, 2.3D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 2.673511 10 C s 242 -2.341869 9 C s
39 2.178006 2 C s 68 -1.981642 3 O s
409 1.867411 17 H s 217 -1.846565 8 C s
273 1.732266 10 C py 127 -1.671953 5 C px
10 -1.662448 1 C s 302 1.641116 11 C py
Vector 378 Occ=0.000000D+00 E= 4.300284D+00
MO Center= 1.2D+00, 3.6D-01, 2.7D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 4.410960 10 C s 156 3.953420 6 C px
126 -3.613701 5 C s 185 3.508513 7 C px
155 3.372645 6 C s 184 -2.752729 7 C s
217 2.701491 8 C s 122 2.671387 5 C s
128 2.649880 5 C py 329 -2.443550 12 O s
Vector 379 Occ=0.000000D+00 E= 4.339967D+00
MO Center= 1.5D+00, 6.4D-01, 3.0D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 4.928431 8 C py 126 4.267343 5 C s
185 -4.074859 7 C px 243 3.964704 9 C px
140 3.902411 5 C dxx 300 -3.913854 11 C s
159 3.709924 6 C s 288 -3.589837 10 C dyy
217 -3.547994 8 C s 304 -3.527897 11 C s
Vector 380 Occ=0.000000D+00 E= 4.403655D+00
MO Center= 4.4D-01, -1.6D-01, 3.4D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 5.409501 5 C py 156 4.679307 6 C px
215 -4.515538 8 C py 213 4.393483 8 C s
185 4.371247 7 C px 242 -4.140577 9 C s
244 -3.704652 9 C py 273 3.652137 10 C py
272 -3.501500 10 C px 243 -3.145401 9 C px
Vector 381 Occ=0.000000D+00 E= 4.409479D+00
MO Center= -8.9D-02, -3.4D-01, 3.6D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 4.824591 10 C px 128 -3.945603 5 C py
185 -3.664741 7 C px 215 3.516162 8 C py
243 3.422244 9 C px 156 -3.370945 6 C px
409 -2.776030 17 H s 126 -2.340441 5 C s
180 -2.293741 7 C s 244 2.285540 9 C py
Vector 382 Occ=0.000000D+00 E= 4.444114D+00
MO Center= 1.5D+00, 4.2D-01, 3.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.216785 5 C s 217 -6.066770 8 C s
429 -6.002757 19 H s 128 -5.922858 5 C py
272 5.613449 10 C px 227 5.445968 8 C dxx
439 4.518860 20 H s 159 4.408960 6 C s
257 3.785045 9 C dxy 243 3.434229 9 C px
Vector 383 Occ=0.000000D+00 E= 4.576802D+00
MO Center= 1.2D+00, -3.0D-01, 1.6D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
439 4.929616 20 H s 170 4.761911 6 C dxy
199 3.948608 7 C dxy 300 3.548537 11 C s
184 3.142196 7 C s 419 -3.018451 18 H s
259 -2.951160 9 C dyy 409 2.674756 17 H s
217 -2.639382 8 C s 242 -2.474215 9 C s
Vector 384 Occ=0.000000D+00 E= 4.628477D+00
MO Center= 1.4D+00, 5.0D-01, 3.1D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.782442 5 C s 271 -10.103278 10 C s
242 8.405823 9 C s 213 -7.643748 8 C s
143 -7.517604 5 C dyy 286 -7.194409 10 C dxy
155 -6.947806 6 C s 151 6.609370 6 C s
209 6.350404 8 C s 122 -6.121188 5 C s
Vector 385 Occ=0.000000D+00 E= 4.690092D+00
MO Center= -3.0D+00, 7.6D-01, -1.7D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.561317 1 C s 43 -4.701753 2 C s
39 2.107031 2 C s 6 1.870986 1 C s
44 1.722603 2 C px 36 1.624444 2 C px
10 -1.576517 1 C s 7 1.545744 1 C px
24 1.464413 1 C dxx 53 -1.442304 2 C dxx
Vector 386 Occ=0.000000D+00 E= 4.729271D+00
MO Center= 2.3D+00, 8.2D-01, 3.2D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -4.480400 10 C s 184 4.342208 7 C s
242 3.863510 9 C s 155 -2.847212 6 C s
286 -2.850537 10 C dxy 217 2.604668 8 C s
131 2.496075 5 C px 429 -2.419369 19 H s
126 2.385679 5 C s 300 -2.051676 11 C s
Vector 387 Occ=0.000000D+00 E= 4.788565D+00
MO Center= 1.2D+00, 7.2D-01, 3.6D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.435243 6 C s 242 -3.572347 9 C s
170 -3.225723 6 C dxy 409 -3.098029 17 H s
257 2.595160 9 C dxy 272 2.059933 10 C px
127 -1.966200 5 C px 439 1.936875 20 H s
126 1.825322 5 C s 160 -1.738696 6 C px
Vector 388 Occ=0.000000D+00 E= 4.997174D+00
MO Center= 1.4D+00, 1.6D-01, 2.4D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.247875 5 C s 101 -1.921645 4 O s
271 1.889768 10 C s 14 -1.865678 1 C s
122 -1.741664 5 C s 304 1.737677 11 C s
300 1.694452 11 C s 429 1.665998 19 H s
239 -1.651666 9 C px 277 1.643778 10 C py
Vector 389 Occ=0.000000D+00 E= 5.046176D+00
MO Center= -3.2D+00, 4.9D-01, -1.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 1.193436 5 C py 272 -0.984630 10 C px
8 -0.977980 1 C py 271 0.968246 10 C s
393 -0.862691 15 H py 9 -0.838706 1 C pz
389 -0.833695 15 H s 155 -0.791632 6 C s
384 -0.749064 14 H pz 390 0.685562 15 H s
Vector 390 Occ=0.000000D+00 E= 5.080248D+00
MO Center= -9.0D-01, -2.1D+00, 1.2D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
357 1.423643 13 O pz 353 -1.142995 13 O pz
217 1.085149 8 C s 361 -1.053808 13 O pz
126 -0.837533 5 C s 188 0.775544 7 C s
304 -0.738801 11 C s 14 -0.670047 1 C s
273 0.652836 10 C py 248 -0.640960 9 C py
Vector 391 Occ=0.000000D+00 E= 5.108288D+00
MO Center= -3.5D-01, 4.8D-01, -2.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.738053 2 C s 14 -1.546971 1 C s
286 -1.270831 10 C dxy 126 1.215651 5 C s
124 1.048760 5 C py 182 1.026031 7 C py
184 0.965819 7 C s 180 -0.933137 7 C s
228 -0.908289 8 C dxy 201 -0.893658 7 C dyy
Vector 392 Occ=0.000000D+00 E= 5.118234D+00
MO Center= -1.3D+00, 1.0D+00, -2.9D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.179988 1 C s 43 -2.026909 2 C s
44 1.193333 2 C px 126 -1.186694 5 C s
39 1.101294 2 C s 124 1.035196 5 C py
131 -0.979290 5 C px 188 -0.958602 7 C s
153 0.910939 6 C py 182 0.894911 7 C py
Vector 393 Occ=0.000000D+00 E= 5.122522D+00
MO Center= 3.9D-01, -1.5D+00, -3.8D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.903192 5 C s 217 1.601383 8 C s
188 1.574546 7 C s 304 -1.505259 11 C s
160 -1.413074 6 C px 131 1.390743 5 C px
248 -1.302547 9 C py 328 -1.187404 12 O pz
132 -0.972758 5 C py 130 -0.964307 5 C s
Vector 394 Occ=0.000000D+00 E= 5.132454D+00
MO Center= 1.8D+00, 3.4D-01, 2.1D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 1.829587 6 C px 300 1.635744 11 C s
248 1.506839 9 C py 151 -1.496958 6 C s
217 -1.455205 8 C s 155 1.428170 6 C s
188 -1.424547 7 C s 180 1.356971 7 C s
169 -1.291133 6 C dxx 170 1.288157 6 C dxy
Vector 395 Occ=0.000000D+00 E= 5.142872D+00
MO Center= -1.1D+00, 1.1D+00, -6.5D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 -0.967157 6 C px 97 0.961053 4 O s
66 0.911774 3 O py 127 0.915975 5 C px
67 0.874303 3 O pz 209 -0.846697 8 C s
184 0.837997 7 C s 141 -0.791584 5 C dxy
101 0.775224 4 O s 39 -0.736810 2 C s
Vector 396 Occ=0.000000D+00 E= 5.243202D+00
MO Center= 1.5D+00, 8.3D-01, 3.6D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 4.955536 8 C dxx 201 -4.154102 7 C dyy
257 3.808396 9 C dxy 429 -3.765809 19 H s
419 3.687741 18 H s 273 3.220868 10 C py
170 -2.924471 6 C dxy 180 -2.911077 7 C s
209 2.915602 8 C s 199 -2.814532 7 C dxy
Vector 397 Occ=0.000000D+00 E= 5.258048D+00
MO Center= 3.9D-01, 5.9D-01, 3.4D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 4.165723 5 C py 272 -3.931999 10 C px
155 -3.254822 6 C s 199 3.135660 7 C dxy
227 -2.679166 8 C dxx 101 2.563580 4 O s
188 2.447421 7 C s 170 2.353197 6 C dxy
304 -2.317212 11 C s 429 2.248895 19 H s
Vector 398 Occ=0.000000D+00 E= 5.342062D+00
MO Center= -4.7D-01, 8.3D-01, -4.8D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.525241 1 C s 217 3.021975 8 C s
101 2.905526 4 O s 43 -2.847922 2 C s
40 -2.454219 2 C px 159 -2.183383 6 C s
39 -2.055182 2 C s 44 2.002373 2 C px
141 1.754712 5 C dxy 10 -1.674993 1 C s
Vector 399 Occ=0.000000D+00 E= 5.371757D+00
MO Center= -1.8D-01, 3.9D-01, -2.9D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 -3.410151 5 C py 14 3.353848 1 C s
43 -2.769090 2 C s 272 2.764116 10 C px
155 2.184478 6 C s 44 1.857584 2 C px
271 -1.769923 10 C s 141 -1.728663 5 C dxy
157 -1.699135 6 C py 228 -1.666732 8 C dxy
Vector 400 Occ=0.000000D+00 E= 5.431205D+00
MO Center= 8.1D-01, -1.6D+00, -1.9D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 3.585566 10 C dxy 273 -2.882319 10 C py
141 -2.767734 5 C dxy 124 -2.182108 5 C py
302 -1.850582 11 C py 358 -1.755747 13 O s
288 -1.687859 10 C dyy 128 -1.634785 5 C py
127 1.551648 5 C px 301 -1.519307 11 C px
Vector 401 Occ=0.000000D+00 E= 5.640897D+00
MO Center= -1.3D+00, 5.3D-01, 1.6D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
273 3.315360 10 C py 271 2.951497 10 C s
217 2.541847 8 C s 140 -2.501900 5 C dxx
170 -2.373818 6 C dxy 127 -2.311238 5 C px
300 2.251820 11 C s 39 2.232697 2 C s
128 2.194613 5 C py 43 -1.995344 2 C s
Vector 402 Occ=0.000000D+00 E= 5.772363D+00
MO Center= -6.5D-01, -2.0D+00, 1.3D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 3.515788 10 C s 126 -2.946742 5 C s
272 -2.302823 10 C px 285 -2.273010 10 C dxx
300 -1.902300 11 C s 362 1.820876 13 O s
329 -1.735570 12 O s 128 1.669283 5 C py
302 -1.646519 11 C py 356 -1.636434 13 O py
Vector 403 Occ=0.000000D+00 E= 5.953488D+00
MO Center= -9.8D-01, 3.9D-01, 2.8D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.684755 6 C s 271 4.505269 10 C s
127 -4.216138 5 C px 242 -3.786908 9 C s
184 -3.072823 7 C s 126 -2.951200 5 C s
272 2.882819 10 C px 273 2.408604 10 C py
170 -2.251605 6 C dxy 213 2.068962 8 C s
Vector 404 Occ=0.000000D+00 E= 6.131735D+00
MO Center= -3.0D-01, -2.1D+00, 1.4D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 3.438868 10 C dxy 155 2.605901 6 C s
242 -2.020724 9 C s 257 1.924046 9 C dxy
143 1.861327 5 C dyy 298 -1.743781 11 C py
126 -1.627109 5 C s 128 -1.605262 5 C py
184 -1.564677 7 C s 272 1.459029 10 C px
Vector 405 Occ=0.000000D+00 E= 6.326505D+00
MO Center= -1.6D+00, 1.5D+00, -8.7D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 2.313566 2 C s 155 -2.314255 6 C s
38 -1.995095 2 C pz 39 -1.975330 2 C s
37 1.838010 2 C py 67 -1.595491 3 O pz
66 1.509179 3 O py 126 1.488673 5 C s
184 1.418130 7 C s 57 -1.381656 2 C dyz
Vector 406 Occ=0.000000D+00 E= 6.468731D+00
MO Center= 4.6D-01, -2.6D+00, -2.6D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 2.697494 9 C s 315 2.455737 11 C dxy
297 -2.172811 11 C px 285 1.898109 10 C dxx
298 1.819439 11 C py 317 -1.817124 11 C dyy
296 -1.594903 11 C s 238 -1.585472 9 C s
327 1.558829 12 O py 329 1.475927 12 O s
Vector 407 Occ=0.000000D+00 E= 6.824461D+00
MO Center= 6.0D-01, -2.7D+00, -3.8D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.365232 5 C s 339 -1.272959 12 O dxz
341 -0.999944 12 O dyz 272 0.774136 10 C px
273 -0.777547 10 C py 368 -0.761772 13 O dxz
345 0.636860 12 O dxz 155 -0.614858 6 C s
347 0.509504 12 O dyz 301 -0.455346 11 C px
Vector 408 Occ=0.000000D+00 E= 6.836174D+00
MO Center= -1.5D+00, 1.5D+00, -1.0D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 1.312608 3 O dxy 156 -1.244363 6 C px
78 1.114065 3 O dxz 97 1.003927 4 O s
128 -0.824987 5 C py 126 -0.791387 5 C s
83 -0.696010 3 O dxy 184 0.614803 7 C s
185 -0.601845 7 C px 84 -0.597439 3 O dxz
Vector 409 Occ=0.000000D+00 E= 6.901562D+00
MO Center= -1.5D+00, 1.6D+00, -1.1D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 1.435564 5 C px 101 1.286909 4 O s
97 1.241292 4 O s 155 -1.033889 6 C s
273 -1.022417 10 C py 39 -0.970585 2 C s
184 0.967131 7 C s 80 0.912710 3 O dyz
271 -0.865608 10 C s 43 0.832592 2 C s
Vector 410 Occ=0.000000D+00 E= 6.915644D+00
MO Center= -5.5D-01, -2.3D+00, 9.4D-03, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
370 1.522950 13 O dyz 217 1.327977 8 C s
272 -1.309346 10 C px 128 1.191000 5 C py
97 1.173272 4 O s 155 -1.157990 6 C s
242 1.033530 9 C s 376 -0.932063 13 O dyz
160 -0.802472 6 C px 159 -0.721729 6 C s
Vector 411 Occ=0.000000D+00 E= 6.946963D+00
MO Center= 8.7D-01, -2.7D+00, -4.8D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.509540 5 C s 301 -1.283542 11 C px
273 -1.244008 10 C py 358 -1.210476 13 O s
338 1.102620 12 O dxy 315 1.057530 11 C dxy
127 1.018352 5 C px 329 1.000279 12 O s
362 -0.954858 13 O s 271 -0.867402 10 C s
Vector 412 Occ=0.000000D+00 E= 7.020174D+00
MO Center= -1.3D+00, 5.6D-01, -4.8D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 1.760157 5 C py 155 -1.424634 6 C s
272 -1.365839 10 C px 271 1.341032 10 C s
141 -1.016579 5 C dxy 242 0.913928 9 C s
273 0.802840 10 C py 170 -0.787921 6 C dxy
107 0.776340 4 O dxz 81 -0.646165 3 O dzz
Vector 413 Occ=0.000000D+00 E= 7.028018D+00
MO Center= -6.7D-01, -1.6D+00, -1.2D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 1.308149 13 O dxz 155 1.135297 6 C s
374 -0.932904 13 O dxz 271 -0.873196 10 C s
170 0.844968 6 C dxy 128 -0.784987 5 C py
43 0.688490 2 C s 286 -0.648948 10 C dxy
339 -0.592076 12 O dxz 141 0.563098 5 C dxy
Vector 414 Occ=0.000000D+00 E= 7.068460D+00
MO Center= -1.2D+00, 4.9D-01, 6.9D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.743982 4 O s 217 1.447435 8 C s
155 -1.362029 6 C s 109 1.334136 4 O dyz
122 -1.131677 5 C s 126 1.136485 5 C s
115 -1.005191 4 O dyz 140 -0.989259 5 C dxx
160 -0.832460 6 C px 55 -0.823236 2 C dxz
Vector 415 Occ=0.000000D+00 E= 7.122455D+00
MO Center= -1.5D-01, -1.4D+00, -2.1D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 1.075591 11 C dxy 126 0.875268 5 C s
341 -0.810098 12 O dyz 286 0.799330 10 C dxy
170 -0.695683 6 C dxy 347 0.656528 12 O dyz
339 0.621602 12 O dxz 43 -0.605762 2 C s
128 -0.565577 5 C py 140 -0.522731 5 C dxx
Vector 416 Occ=0.000000D+00 E= 7.132503D+00
MO Center= -4.9D-01, -8.4D-01, -2.7D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 1.177876 10 C dxy 170 -1.036704 6 C dxy
341 0.849850 12 O dyz 257 0.838856 9 C dxy
143 0.737487 5 C dyy 199 -0.674870 7 C dxy
107 0.649687 4 O dxz 347 -0.640392 12 O dyz
409 -0.624676 17 H s 140 -0.576390 5 C dxx
Vector 417 Occ=0.000000D+00 E= 7.199751D+00
MO Center= -1.1D+00, 4.2D-02, 1.4D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 1.280945 5 C dxy 286 1.229219 10 C dxy
107 -1.133157 4 O dxz 106 -1.031279 4 O dxy
113 0.979221 4 O dxz 97 0.934631 4 O s
257 0.936471 9 C dxy 112 0.914931 4 O dxy
128 -0.817287 5 C py 155 0.818974 6 C s
Vector 418 Occ=0.000000D+00 E= 7.280382D+00
MO Center= -4.1D-01, -2.0D+00, -1.0D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 4.627577 13 O s 329 -2.991953 12 O s
301 2.972698 11 C px 272 -2.140262 10 C px
126 -2.074318 5 C s 333 -1.549150 12 O s
68 1.479521 3 O s 302 -1.476971 11 C py
362 1.422519 13 O s 242 1.412766 9 C s
Vector 419 Occ=0.000000D+00 E= 7.295666D+00
MO Center= -1.4D+00, 1.0D+00, -7.9D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.420670 3 O s 39 2.033058 2 C s
42 2.005038 2 C pz 101 -1.925478 4 O s
41 -1.832016 2 C py 56 -1.427680 2 C dyy
58 -1.363843 2 C dzz 300 1.316371 11 C s
69 -1.236150 3 O px 71 1.220036 3 O pz
Vector 420 Occ=0.000000D+00 E= 7.329395D+00
MO Center= 1.3D-01, -1.6D+00, -5.0D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.720784 3 O s 329 2.400032 12 O s
317 -2.156401 11 C dyy 286 1.932113 10 C dxy
97 1.708457 4 O s 242 1.576341 9 C s
271 -1.389511 10 C s 330 -1.268226 12 O px
155 -1.239719 6 C s 257 1.206871 9 C dxy
Vector 421 Occ=0.000000D+00 E= 7.367625D+00
MO Center= -7.0D-01, -2.0D-01, -5.8D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.936183 3 O s 97 2.724429 4 O s
53 -1.889676 2 C dxx 358 1.743559 13 O s
10 -1.621749 1 C s 39 1.307493 2 C s
35 -1.269994 2 C s 71 1.121740 3 O pz
86 -1.122788 3 O dyz 127 1.091006 5 C px
Vector 422 Occ=0.000000D+00 E= 7.391198D+00
MO Center= -1.3D-01, -1.9D+00, -2.4D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 4.343602 13 O s 329 3.875314 12 O s
314 -2.516136 11 C dxx 126 2.494142 5 C s
68 -2.106110 3 O s 242 2.023908 9 C s
296 -1.919466 11 C s 317 -1.797091 11 C dyy
331 1.705058 12 O py 273 -1.656957 10 C py
Vector 423 Occ=0.000000D+00 E= 7.468806D+00
MO Center= -1.1D+00, -3.8D-01, 1.7D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.987093 5 C s 97 2.093932 4 O s
14 -2.081016 1 C s 271 -1.812398 10 C s
155 -1.763217 6 C s 43 1.747465 2 C s
213 -1.561471 8 C s 329 1.543165 12 O s
304 1.402800 11 C s 35 -1.357702 2 C s
Vector 424 Occ=0.000000D+00 E= 7.492387D+00
MO Center= -9.0D-01, -1.1D+00, 1.1D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 2.224190 12 O s 217 1.944661 8 C s
300 1.863549 11 C s 159 -1.808021 6 C s
126 1.719543 5 C s 141 1.688640 5 C dxy
43 -1.666858 2 C s 304 1.579918 11 C s
314 -1.529776 11 C dxx 14 1.520804 1 C s
Vector 425 Occ=0.000000D+00 E= 7.582946D+00
MO Center= -1.0D+00, -5.8D-01, 2.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.910190 4 O s 155 -2.501423 6 C s
127 2.453614 5 C px 98 2.333854 4 O px
122 -1.977692 5 C s 242 1.584247 9 C s
271 -1.568315 10 C s 272 -1.432592 10 C px
143 -1.281479 5 C dyy 140 -1.257300 5 C dxx
Vector 426 Occ=0.000000D+00 E= 7.650254D+00
MO Center= -9.0D-01, -1.2D+00, 2.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
273 -2.365841 10 C py 97 2.280140 4 O s
127 2.078890 5 C px 358 2.018247 13 O s
98 1.883618 4 O px 449 -1.862788 21 H s
126 1.720167 5 C s 140 -1.714930 5 C dxx
122 -1.608821 5 C s 373 -1.406919 13 O dxy
Vector 427 Occ=0.000000D+00 E= 8.612939D+00
MO Center= 1.8D+00, 7.1D-01, 3.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 3.545090 8 C s 126 3.448697 5 C s
180 3.323067 7 C s 238 3.065074 9 C s
151 3.041537 6 C s 14 2.754648 1 C s
184 2.582365 7 C s 267 2.479705 10 C s
43 -2.440214 2 C s 242 2.085439 9 C s
Vector 428 Occ=0.000000D+00 E= 8.742429D+00
MO Center= 1.5D+00, 4.5D-01, 2.9D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 -3.744336 9 C s 151 3.669193 6 C s
267 -3.608345 10 C s 180 3.059550 7 C s
271 -2.697494 10 C s 184 2.636873 7 C s
155 2.455215 6 C s 242 -2.263184 9 C s
284 1.691995 10 C dzz 282 1.666859 10 C dyy
Vector 429 Occ=0.000000D+00 E= 8.751874D+00
MO Center= 1.2D+00, 5.2D-01, 3.2D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.113485 5 C s 122 3.644561 5 C s
209 -3.532188 8 C s 213 -3.095922 8 C s
267 2.950323 10 C s 151 2.492168 6 C s
140 -2.433472 5 C dxx 134 -2.036438 5 C dxx
139 -2.043461 5 C dzz 137 -2.006831 5 C dyy
Vector 430 Occ=0.000000D+00 E= 8.823224D+00
MO Center= -3.1D+00, 8.4D-01, -2.1D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.088959 1 C s 6 5.970137 1 C s
39 4.160224 2 C s 14 3.493342 1 C s
43 -3.315606 2 C s 18 -2.820824 1 C dxx
21 -2.818887 1 C dyy 23 -2.817289 1 C dzz
35 2.719889 2 C s 27 -2.176369 1 C dyy
Vector 431 Occ=0.000000D+00 E= 8.897483D+00
MO Center= -1.2D+00, -1.1D-01, -2.7D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.602666 2 C s 10 -4.572839 1 C s
300 -4.521340 11 C s 35 3.768678 2 C s
296 -3.512593 11 C s 50 -2.161716 2 C dyy
52 -2.165928 2 C dzz 56 -2.148810 2 C dyy
58 -2.156568 2 C dzz 47 -2.109919 2 C dxx
Vector 432 Occ=0.000000D+00 E= 8.905689D+00
MO Center= -6.2D-01, -7.5D-01, -2.0D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 6.452604 11 C s 39 6.172228 2 C s
296 4.293511 11 C s 10 -3.732698 1 C s
35 2.835529 2 C s 304 2.549201 11 C s
308 -2.330427 11 C dxx 311 -2.333215 11 C dyy
313 -2.323358 11 C dzz 314 -2.311181 11 C dxx
Vector 433 Occ=0.000000D+00 E= 8.977507D+00
MO Center= 1.5D+00, 7.0D-01, 3.4D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.810563 7 C s 271 5.321698 10 C s
155 -4.646008 6 C s 242 -4.215728 9 C s
188 -3.545654 7 C s 304 3.459787 11 C s
180 3.327443 7 C s 151 -2.746078 6 C s
267 2.667804 10 C s 300 -2.547405 11 C s
Vector 434 Occ=0.000000D+00 E= 8.994932D+00
MO Center= 1.6D+00, 4.9D-01, 2.9D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.149922 5 C s 213 5.657800 8 C s
155 -4.332065 6 C s 217 -4.328258 8 C s
159 3.665570 6 C s 242 -3.331128 9 C s
209 3.287815 8 C s 271 -2.742572 10 C s
122 2.525588 5 C s 140 -2.365109 5 C dxx
Vector 435 Occ=0.000000D+00 E= 9.105624D+00
MO Center= 1.5D+00, 3.7D-01, 2.8D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.190311 5 C s 271 -8.189223 10 C s
242 7.018762 9 C s 155 -6.600217 6 C s
213 -6.256075 8 C s 184 6.005601 7 C s
300 2.930573 11 C s 238 2.344352 9 C s
209 -2.142198 8 C s 267 -2.077380 10 C s
Vector 436 Occ=0.000000D+00 E= 1.773306D+01
MO Center= -1.3D-01, -2.4D+00, -1.6D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
354 5.858312 13 O s 325 4.973546 12 O s
358 4.339806 13 O s 329 3.906108 12 O s
217 2.861803 8 C s 366 -2.487020 13 O dxx
369 -2.489235 13 O dyy 371 -2.498218 13 O dzz
337 -2.104136 12 O dxx 340 -2.108894 12 O dyy
Vector 437 Occ=0.000000D+00 E= 1.785934D+01
MO Center= -1.5D+00, 1.6D+00, -1.1D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 7.215426 3 O s 68 6.854025 3 O s
76 -3.159413 3 O dxx 79 -3.164361 3 O dyy
81 -3.164907 3 O dzz 82 -2.712341 3 O dxx
217 -2.720038 8 C s 85 -2.667772 3 O dyy
87 -2.660601 3 O dzz 72 -2.458314 3 O s
Vector 438 Occ=0.000000D+00 E= 1.798060D+01
MO Center= 1.0D-01, -2.3D+00, -2.1D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 6.089238 12 O s 325 5.433888 12 O s
358 -4.867110 13 O s 354 -4.355588 13 O s
126 2.828651 5 C s 337 -2.427468 12 O dxx
340 -2.435603 12 O dyy 342 -2.432464 12 O dzz
97 2.402156 4 O s 93 2.208072 4 O s
Vector 439 Occ=0.000000D+00 E= 1.801807D+01
MO Center= -1.1D+00, 6.8D-02, 3.3D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.585578 4 O s 93 6.764466 4 O s
108 -3.091257 4 O dyy 105 -3.068897 4 O dxx
110 -3.082723 4 O dzz 111 -2.895520 4 O dxx
116 -2.805946 4 O dzz 114 -2.791022 4 O dyy
127 2.396840 5 C px 68 -2.274868 3 O s
Vector 440 Occ=0.000000D+00 E= 3.482735D+01
MO Center= 1.8D+00, 6.3D-01, 3.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.082255 5 C s 242 3.269589 9 C s
209 3.229447 8 C s 14 3.168181 1 C s
184 3.147436 7 C s 151 2.861918 6 C s
238 2.711249 9 C s 180 2.681473 7 C s
43 -2.478679 2 C s 267 2.170892 10 C s
Vector 441 Occ=0.000000D+00 E= 3.534946D+01
MO Center= -3.1D+00, 8.0D-01, -1.6D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.617285 1 C s 6 5.633125 1 C s
14 4.418437 1 C s 43 -4.201610 2 C s
2 -4.149775 1 C s 39 3.982521 2 C s
18 -2.540173 1 C dxx 21 -2.529206 1 C dyy
23 -2.527012 1 C dzz 24 -2.481064 1 C dxx
Vector 442 Occ=0.000000D+00 E= 3.582710D+01
MO Center= 1.5D+00, 9.4D-02, 2.2D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 7.026915 11 C s 184 -5.797655 7 C s
242 4.330263 9 C s 271 -4.282116 10 C s
180 -4.004663 7 C s 176 3.124339 7 C s
296 2.824071 11 C s 43 2.723013 2 C s
292 -2.713037 11 C s 14 -2.564674 1 C s
Vector 443 Occ=0.000000D+00 E= 3.588961D+01
MO Center= -2.0D+00, 1.0D+00, -3.2D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.586262 2 C s 10 -5.983080 1 C s
35 4.233534 2 C s 31 -4.167899 2 C s
53 -3.358085 2 C dxx 56 -3.303648 2 C dyy
58 -3.234054 2 C dzz 50 -2.565137 2 C dyy
52 -2.562430 2 C dzz 47 -2.527816 2 C dxx
Vector 444 Occ=0.000000D+00 E= 3.596830D+01
MO Center= 1.7D+00, 9.7D-01, 3.9D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.194649 6 C s 213 -5.374904 8 C s
217 4.927652 8 C s 242 4.504721 9 C s
151 3.650243 6 C s 209 -3.238643 8 C s
147 -3.162006 6 C s 160 -2.905531 6 C px
172 -2.734819 6 C dyy 205 2.677079 8 C s
Vector 445 Occ=0.000000D+00 E= 3.615177D+01
MO Center= 1.3D+00, -4.7D-01, 1.0D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.722940 8 C s 304 -5.329311 11 C s
188 4.782493 7 C s 184 -4.149137 7 C s
267 -3.932191 10 C s 271 -3.852631 10 C s
300 -3.772348 11 C s 296 -3.569339 11 C s
209 3.153529 8 C s 159 3.037686 6 C s
Vector 446 Occ=0.000000D+00 E= 3.630383D+01
MO Center= 1.2D+00, -4.7D-01, 1.2D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 5.046094 10 C s 300 -4.597599 11 C s
238 4.533286 9 C s 126 -4.218802 5 C s
151 -3.438674 6 C s 234 -2.809880 9 C s
285 -2.384734 10 C dxx 127 -2.315014 5 C px
217 2.296209 8 C s 292 2.255875 11 C s
Vector 447 Occ=0.000000D+00 E= 3.639494D+01
MO Center= 7.1D-01, 2.6D-01, 2.6D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.890324 5 C s 122 3.699747 5 C s
242 -3.258551 9 C s 267 3.205549 10 C s
180 -3.107301 7 C s 118 -3.079438 5 C s
140 -2.996141 5 C dxx 217 -2.715466 8 C s
184 -2.606900 7 C s 300 -2.617136 11 C s
Vector 448 Occ=0.000000D+00 E= 3.686959D+01
MO Center= 9.4D-01, 3.9D-01, 3.0D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.070572 5 C s 271 -5.802617 10 C s
155 -4.462207 6 C s 122 4.087983 5 C s
242 3.942209 9 C s 300 3.621692 11 C s
118 -3.069214 5 C s 151 -2.965679 6 C s
209 -2.967487 8 C s 238 2.955346 9 C s
Vector 449 Occ=0.000000D+00 E= 6.722914D+01
MO Center= 1.2D-01, -2.4D+00, -2.9D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 4.686843 12 O s 325 3.918722 12 O s
354 3.407288 13 O s 358 3.298152 13 O s
321 -3.191711 12 O s 217 2.830015 8 C s
350 -2.720808 13 O s 159 -2.074842 6 C s
320 1.997748 12 O s 343 -1.827737 12 O dxx
Vector 450 Occ=0.000000D+00 E= 6.769243D+01
MO Center= -1.5D+00, 1.5D+00, -1.1D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.297269 3 O s 64 4.996794 3 O s
60 -4.218582 3 O s 217 -2.659004 8 C s
59 2.623616 3 O s 82 -2.533565 3 O dxx
72 -2.488147 3 O s 85 -2.499079 3 O dyy
87 -2.495017 3 O dzz 76 -2.297480 3 O dxx
Vector 451 Occ=0.000000D+00 E= 6.809953D+01
MO Center= -4.5D-02, -2.6D+00, -1.5D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 -6.032943 13 O s 329 5.901712 12 O s
354 -3.812141 13 O s 325 3.341059 12 O s
350 3.282175 13 O s 321 -2.919499 12 O s
126 2.673581 5 C s 272 2.240761 10 C px
377 2.059272 13 O dzz 349 -2.030747 13 O s
Vector 452 Occ=0.000000D+00 E= 6.898647D+01
MO Center= -1.2D+00, 3.4D-01, 4.7D-01, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.823042 4 O s 93 5.080550 4 O s
89 -4.476961 4 O s 217 -3.201837 8 C s
127 3.184649 5 C px 111 -3.054072 4 O dxx
116 -2.954102 4 O dzz 114 -2.924348 4 O dyy
88 2.742747 4 O s 108 -2.496603 4 O dyy
center of mass
--------------
x = 0.03122857 y = -0.05160195 z = -0.01356721
moments of inertia (a.u.)
------------------
1818.417617198500 265.604776049824 -219.327083118688
265.604776049824 2327.367625275381 -39.612566737957
-219.327083118688 -39.612566737957 3815.755984877142
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -47.000000 -47.000000 94.000000
1 1 0 0 -0.654129 -0.239960 -0.239960 -0.174209
1 0 1 0 1.582755 0.670961 0.670961 0.240833
1 0 0 1 0.876998 0.240782 0.240782 0.395434
2 2 0 0 -42.557263 -629.690380 -629.690380 1216.823497
2 1 1 0 3.071444 67.727003 67.727003 -132.382562
2 1 0 1 -0.353340 -57.762318 -57.762318 115.171297
2 0 2 0 -65.336413 -465.532593 -465.532593 865.728773
2 0 1 1 1.743209 -12.126746 -12.126746 25.996701
2 0 0 2 -58.198682 -72.925915 -72.925915 87.653148
Line search:
step= 1.00 grad=-2.7D-05 hess= 1.9D-05 energy= -648.178800 mode=downhill
new step= 0.71 predicted energy= -648.178802
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
Step 3
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -3.46375264 0.76365851 -0.14842932
2 C 6.0000 -2.02665297 1.08072975 -0.40163380
3 O 8.0000 -1.58969776 1.83691912 -1.20993506
4 O 8.0000 -1.22808921 0.34623660 0.45491607
5 C 6.0000 0.15714656 0.46580143 0.35536125
6 C 6.0000 0.75091286 1.69640216 0.56979787
7 C 6.0000 2.13001915 1.80306304 0.52719156
8 C 6.0000 2.90900407 0.68239809 0.27213714
9 C 6.0000 2.30191382 -0.54074528 0.06489650
10 C 6.0000 0.91497427 -0.67741439 0.10588068
11 C 6.0000 0.37955793 -2.06225322 -0.11816616
12 O 8.0000 1.08066381 -2.95594084 -0.50301320
13 O 8.0000 -0.91451756 -2.27896549 0.14887803
14 H 1.0000 -3.69426334 0.86773018 0.91170348
15 H 1.0000 -3.66470798 -0.27140431 -0.43177196
16 H 1.0000 -4.08570926 1.42811678 -0.74048509
17 H 1.0000 0.13175950 2.56185545 0.75886112
18 H 1.0000 2.59501368 2.76662237 0.69340642
19 H 1.0000 3.98766461 0.76382705 0.23810779
20 H 1.0000 2.88101269 -1.43242389 -0.13581010
21 H 1.0000 -1.32462652 -1.45106443 0.43527828
Atomic Mass
-----------
C 12.000000
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 780.0790177192
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.1289627024 0.1683648402 0.4124723369
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C9H8O4 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 : 21
No. of electrons : 94
Alpha electrons : 47
Beta electrons : 47
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: 457
number of shells: 191
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-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.
--- ---------- --------- --------- ---------
C 0.70 49 20.0 434
O 0.60 49 18.0 434
H 0.35 45 21.0 434
Grid pruning is: on
Number of quadrature shells: 997
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 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.64559E-07
Largest S eigenvalue : 7.87023E-06
!! The overlap matrix has 5 vectors deemed linearly dependent with
eigenvalues:
4.65D-07 1.34D-06 3.48D-06 5.68D-06 7.87D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe0 formula=C9H8O4 charge=0 mult=1
Time after variat. SCF: 3586.3
Time prior to 1st pass: 3586.4
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.08 62083302
Stack Space remaining (MW): 62.26 62256188
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -648.1787954490 -1.43D+03 2.85D-05 4.42D-05 3645.9
d= 0,ls=0.0,diis 2 -648.1788018719 -6.42D-06 4.27D-06 1.76D-06 3705.8
d= 0,ls=0.0,diis 3 -648.1788015789 2.93D-07 2.90D-06 5.27D-06 3764.4
Total DFT energy = -648.178801578895
One electron energy = -2431.023175884411
Coulomb energy = 1088.304992465813
Exchange-Corr. energy = -85.539635879485
Nuclear repulsion energy = 780.079017719188
Numeric. integr. density = 93.999992734104
Total iterative time = 178.1s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.930154D+01
MO Center= -1.2D+00, 3.5D-01, 4.5D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.552835 4 O s 89 0.464187 4 O s
97 0.040711 4 O s
Vector 2 Occ=2.000000D+00 E=-1.925391D+01
MO Center= -9.1D-01, -2.3D+00, 1.5D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
349 0.552775 13 O s 350 0.464453 13 O s
358 0.031684 13 O s
Vector 3 Occ=2.000000D+00 E=-1.923243D+01
MO Center= -1.6D+00, 1.8D+00, -1.2D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.552750 3 O s 60 0.464516 3 O s
68 0.034506 3 O s
Vector 4 Occ=2.000000D+00 E=-1.919337D+01
MO Center= 1.1D+00, -3.0D+00, -5.0D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
320 0.552751 12 O s 321 0.464530 12 O s
329 0.034623 12 O s
Vector 5 Occ=2.000000D+00 E=-1.039214D+01
MO Center= -2.0D+00, 1.1D+00, -4.0D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565175 2 C s 31 0.455138 2 C s
39 0.078346 2 C s
Vector 6 Occ=2.000000D+00 E=-1.036351D+01
MO Center= 3.8D-01, -2.1D+00, -1.2D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
291 0.565209 11 C s 292 0.455026 11 C s
300 0.054821 11 C s 296 0.026056 11 C s
Vector 7 Occ=2.000000D+00 E=-1.032487D+01
MO Center= 1.6D-01, 4.7D-01, 3.6D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.565220 5 C s 118 0.454647 5 C s
126 0.047557 5 C s 122 0.029952 5 C s
Vector 8 Occ=2.000000D+00 E=-1.026764D+01
MO Center= 9.2D-01, -6.8D-01, 1.1D-01, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 0.565022 10 C s 263 0.454568 10 C s
271 0.037023 10 C s 267 0.032241 10 C s
Vector 9 Occ=2.000000D+00 E=-1.025999D+01
MO Center= -3.5D+00, 7.6D-01, -1.5D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565091 1 C s 2 0.455009 1 C s
10 0.055524 1 C s 14 0.031507 1 C s
6 0.027906 1 C s 43 -0.027342 2 C s
Vector 10 Occ=2.000000D+00 E=-1.025747D+01
MO Center= 2.1D+00, 1.8D+00, 5.3D-01, r^2= 8.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.556110 7 C s 176 0.447649 7 C s
146 0.097929 6 C s 147 0.078862 6 C s
184 0.041136 7 C s 180 0.031054 7 C s
Vector 11 Occ=2.000000D+00 E=-1.025554D+01
MO Center= 7.9D-01, 1.7D+00, 5.7D-01, r^2= 8.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.556529 6 C s 147 0.447857 6 C s
175 -0.097909 7 C s 176 -0.078766 7 C s
151 0.033980 6 C s 155 0.033501 6 C s
Vector 12 Occ=2.000000D+00 E=-1.025219D+01
MO Center= 2.3D+00, -5.3D-01, 6.7D-02, r^2= 5.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 0.561515 9 C s 234 0.451896 9 C s
204 0.062334 8 C s 205 0.050239 8 C s
238 0.033220 9 C s 242 0.031541 9 C s
Vector 13 Occ=2.000000D+00 E=-1.024913D+01
MO Center= 2.9D+00, 6.7D-01, 2.7D-01, r^2= 5.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 0.561213 8 C s 205 0.451714 8 C s
233 -0.062552 9 C s 234 -0.050271 9 C s
213 0.039505 8 C s 209 0.032692 8 C s
Vector 14 Occ=2.000000D+00 E=-1.182630D+00
MO Center= -1.3D+00, 7.2D-01, -4.0D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.417818 4 O s 97 0.254919 4 O s
64 0.230722 3 O s 35 0.197034 2 C s
68 0.147903 3 O s 89 -0.139862 4 O s
122 0.093434 5 C s 88 -0.090577 4 O s
31 -0.086160 2 C s 39 0.084800 2 C s
Vector 15 Occ=2.000000D+00 E=-1.141437D+00
MO Center= -2.7D-01, -2.1D+00, -5.2D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
354 0.407683 13 O s 325 0.241920 12 O s
358 0.241714 13 O s 296 0.221694 11 C s
350 -0.136725 13 O s 329 0.128176 12 O s
292 -0.095514 11 C s 349 -0.088649 13 O s
321 -0.082196 12 O s 64 -0.081259 3 O s
Vector 16 Occ=2.000000D+00 E=-1.097715D+00
MO Center= -1.5D+00, 1.2D+00, -5.6D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.415931 3 O s 93 -0.298427 4 O s
68 0.248243 3 O s 97 -0.198037 4 O s
60 -0.141999 3 O s 35 0.125956 2 C s
89 0.099604 4 O s 38 -0.094350 2 C pz
59 -0.092216 3 O s 37 0.086345 2 C py
Vector 17 Occ=2.000000D+00 E=-1.055911D+00
MO Center= 3.2D-01, -2.5D+00, -2.1D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 0.409222 12 O s 354 -0.314991 13 O s
329 0.281819 12 O s 358 -0.193446 13 O s
321 -0.140494 12 O s 297 0.111844 11 C px
350 0.105403 13 O s 296 0.098573 11 C s
320 -0.091150 12 O s 293 0.089244 11 C px
Vector 18 Occ=2.000000D+00 E=-9.177282D-01
MO Center= 1.3D+00, 4.9D-01, 2.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.215046 10 C s 122 0.213220 5 C s
238 0.200424 9 C s 151 0.196789 6 C s
180 0.197462 7 C s 209 0.183039 8 C s
93 -0.080688 4 O s 263 -0.080450 10 C s
271 0.078316 10 C s 118 -0.077397 5 C s
Vector 19 Occ=2.000000D+00 E=-8.319254D-01
MO Center= -9.6D-01, 7.0D-01, 7.8D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.271032 1 C s 35 0.201513 2 C s
209 0.181136 8 C s 122 -0.167547 5 C s
180 0.149654 7 C s 94 -0.125908 4 O px
68 -0.106900 3 O s 64 -0.104081 3 O s
238 0.104051 9 C s 2 -0.098524 1 C s
Vector 20 Occ=2.000000D+00 E=-8.128705D-01
MO Center= 1.1D+00, 3.5D-01, 2.6D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.278229 10 C s 151 -0.246467 6 C s
180 -0.223246 7 C s 238 0.200983 9 C s
263 -0.102062 10 C s 124 -0.088960 5 C py
147 0.088913 6 C s 6 0.086958 1 C s
296 0.085641 11 C s 176 0.084596 7 C s
Vector 21 Occ=2.000000D+00 E=-7.857110D-01
MO Center= -2.8D-01, 6.7D-01, 1.1D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.268105 1 C s 209 -0.233451 8 C s
122 0.190866 5 C s 151 0.173082 6 C s
238 -0.157067 9 C s 93 -0.111689 4 O s
2 -0.099357 1 C s 36 -0.090869 2 C px
205 0.085623 8 C s 10 0.080354 1 C s
Vector 22 Occ=2.000000D+00 E=-6.972193D-01
MO Center= -3.6D-01, 3.6D-01, 1.7D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.187431 4 O px 209 0.183786 8 C s
6 0.157498 1 C s 98 0.145583 4 O px
35 -0.143351 2 C s 296 -0.127792 11 C s
90 0.124960 4 O px 151 -0.120824 6 C s
267 -0.119499 10 C s 122 0.117605 5 C s
Vector 23 Occ=2.000000D+00 E=-6.807479D-01
MO Center= 1.2D+00, 2.5D-01, 2.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.239584 7 C s 238 -0.219243 9 C s
296 0.183824 11 C s 151 -0.154572 6 C s
124 -0.118659 5 C py 211 0.113034 8 C py
267 0.107922 10 C s 354 -0.104610 13 O s
268 -0.098065 10 C px 419 0.088538 18 H s
Vector 24 Occ=2.000000D+00 E=-6.450151D-01
MO Center= -3.3D-01, -1.5D+00, 1.6D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
355 0.246193 13 O px 296 0.207679 11 C s
351 0.164866 13 O px 359 0.158159 13 O px
449 -0.155637 21 H s 297 -0.130732 11 C px
325 -0.130758 12 O s 448 -0.127062 21 H s
356 -0.114727 13 O py 329 -0.109263 12 O s
Vector 25 Occ=2.000000D+00 E=-6.247140D-01
MO Center= 5.8D-01, 2.7D-01, 2.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.175433 5 C s 238 -0.149752 9 C s
269 0.146770 10 C py 35 0.142756 2 C s
123 0.127642 5 C px 151 -0.121743 6 C s
439 -0.103206 20 H s 265 0.100065 10 C py
242 -0.098248 9 C s 409 -0.097125 17 H s
Vector 26 Occ=2.000000D+00 E=-5.734834D-01
MO Center= 9.2D-01, -6.4D-02, 1.6D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.151010 8 C s 429 0.124250 19 H s
298 0.122401 11 C py 238 -0.120738 9 C s
93 -0.115592 4 O s 152 -0.115689 6 C px
356 0.108202 13 O py 296 0.106660 11 C s
180 -0.105878 7 C s 269 -0.105766 10 C py
Vector 27 Occ=2.000000D+00 E=-5.450287D-01
MO Center= -1.9D+00, 9.5D-01, -3.0D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.221619 2 C s 36 -0.164356 2 C px
68 -0.162741 3 O s 65 -0.160402 3 O px
7 0.151570 1 C px 14 -0.141044 1 C s
64 -0.138534 3 O s 69 -0.121291 3 O px
44 -0.113582 2 C px 61 -0.110416 3 O px
Vector 28 Occ=2.000000D+00 E=-5.427497D-01
MO Center= -3.7D-01, 8.1D-01, -1.3D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.189968 3 O s 68 0.167941 3 O s
94 -0.139741 4 O px 35 -0.136241 2 C s
67 -0.128805 3 O pz 95 -0.125646 4 O py
99 -0.118957 4 O py 98 -0.115709 4 O px
97 0.108418 4 O s 66 0.106572 3 O py
Vector 29 Occ=2.000000D+00 E=-5.364653D-01
MO Center= -7.5D-01, 6.0D-01, 5.2D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.199388 4 O pz 100 0.182967 4 O pz
92 0.134383 4 O pz 37 0.115774 2 C py
304 0.113821 11 C s 14 -0.112623 1 C s
66 0.102004 3 O py 38 0.092116 2 C pz
131 -0.092229 5 C px 188 -0.091641 7 C s
Vector 30 Occ=2.000000D+00 E=-5.116621D-01
MO Center= 9.5D-01, 7.6D-01, 1.5D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.160259 7 C py 210 0.142892 8 C px
419 0.130109 18 H s 296 -0.120621 11 C s
178 0.110352 7 C py 429 0.103059 19 H s
269 0.099970 10 C py 124 -0.099022 5 C py
206 0.099282 8 C px 66 0.096401 3 O py
Vector 31 Occ=2.000000D+00 E=-4.974787D-01
MO Center= -7.2D-01, 6.6D-01, -1.3D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.159417 3 O pz 37 0.132133 2 C py
71 0.116766 3 O pz 181 -0.110270 7 C px
63 0.108846 3 O pz 379 0.105039 14 H s
211 -0.101998 8 C py 240 0.099517 9 C py
9 0.097440 1 C pz 68 -0.097434 3 O s
Vector 32 Occ=2.000000D+00 E=-4.763833D-01
MO Center= 4.7D-02, -1.7D+00, -1.3D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
299 0.223698 11 C pz 357 0.188985 13 O pz
361 0.160716 13 O pz 295 0.144313 11 C pz
353 0.125887 13 O pz 327 -0.119520 12 O py
328 0.119594 12 O pz 303 0.113018 11 C pz
332 0.103463 12 O pz 270 0.098753 10 C pz
Vector 33 Occ=2.000000D+00 E=-4.720398D-01
MO Center= 9.0D-01, -1.0D-01, 1.2D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.155590 6 C py 409 0.139455 17 H s
439 -0.139216 20 H s 240 0.121924 9 C py
239 -0.114141 9 C px 408 0.108522 17 H s
149 0.107019 6 C py 267 0.104945 10 C s
438 -0.104495 20 H s 122 -0.102088 5 C s
Vector 34 Occ=2.000000D+00 E=-4.644639D-01
MO Center= 6.4D-01, -1.4D+00, -1.5D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 0.214297 12 O s 325 0.188982 12 O s
327 -0.184031 12 O py 297 -0.136144 11 C px
323 -0.129718 12 O py 331 -0.125730 12 O py
326 0.120275 12 O px 328 -0.119605 12 O pz
298 0.114132 11 C py 239 -0.098374 9 C px
Vector 35 Occ=2.000000D+00 E=-4.570009D-01
MO Center= -2.1D+00, 4.7D-01, -3.0D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.173657 1 C py 399 0.148718 16 H s
96 -0.137023 4 O pz 68 0.135362 3 O s
66 0.126568 3 O py 67 -0.123294 3 O pz
389 -0.122998 15 H s 4 0.120198 1 C py
14 0.114425 1 C s 100 -0.114485 4 O pz
Vector 36 Occ=2.000000D+00 E=-4.480412D-01
MO Center= -1.7D+00, 7.6D-01, -6.2D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
399 0.184759 16 H s 7 -0.164933 1 C px
94 -0.141485 4 O px 9 -0.136417 1 C pz
398 0.128366 16 H s 98 -0.127479 4 O px
210 0.118625 8 C px 123 0.117463 5 C px
3 -0.112613 1 C px 93 0.108760 4 O s
Vector 37 Occ=2.000000D+00 E=-4.339805D-01
MO Center= -1.5D+00, 5.9D-01, 8.1D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.181741 4 O py 99 0.178705 4 O py
128 -0.157218 5 C py 379 -0.154011 14 H s
389 0.149870 15 H s 9 -0.148387 1 C pz
8 -0.127067 1 C py 91 0.123298 4 O py
66 0.108930 3 O py 211 -0.107985 8 C py
Vector 38 Occ=2.000000D+00 E=-4.286554D-01
MO Center= 6.1D-01, -4.3D-01, 2.1D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
356 0.221192 13 O py 358 -0.163999 13 O s
360 0.164384 13 O py 352 0.151028 13 O py
354 -0.137913 13 O s 181 0.130664 7 C px
419 0.122981 18 H s 152 -0.121437 6 C px
449 0.120248 21 H s 329 -0.110096 12 O s
Vector 39 Occ=2.000000D+00 E=-4.081510D-01
MO Center= 1.5D-01, 6.1D-01, -6.3D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.148777 3 O pz 183 -0.125045 7 C pz
125 -0.118458 5 C pz 66 0.115773 3 O py
71 0.116029 3 O pz 154 -0.115848 6 C pz
241 -0.113698 9 C pz 70 0.104889 3 O py
37 0.099845 2 C py 63 0.100310 3 O pz
Vector 40 Occ=2.000000D+00 E=-3.976506D-01
MO Center= 1.3D+00, 5.5D-01, 1.5D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.144160 7 C py 240 0.132785 9 C py
212 -0.115810 8 C pz 439 -0.115974 20 H s
211 -0.104311 8 C py 186 0.098763 7 C py
178 0.097375 7 C py 66 -0.092759 3 O py
124 0.090346 5 C py 236 0.089682 9 C py
Vector 41 Occ=2.000000D+00 E=-3.883107D-01
MO Center= 9.0D-01, -4.4D-02, 1.6D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
356 0.162176 13 O py 268 0.147525 10 C px
210 0.144016 8 C px 239 -0.143049 9 C px
360 0.126964 13 O py 429 0.122535 19 H s
352 0.110223 13 O py 152 0.109596 6 C px
181 -0.108739 7 C px 94 0.107011 4 O px
Vector 42 Occ=2.000000D+00 E=-3.631402D-01
MO Center= -1.3D-01, 2.6D-01, -2.5D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 0.224727 5 C py 95 -0.202248 4 O py
99 -0.201529 4 O py 91 -0.137187 4 O py
66 0.135081 3 O py 96 -0.134947 4 O pz
100 -0.135472 4 O pz 67 0.124987 3 O pz
356 -0.125015 13 O py 70 0.119404 3 O py
Vector 43 Occ=2.000000D+00 E=-3.393658D-01
MO Center= 6.8D-02, -2.2D+00, -9.7D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
357 0.304277 13 O pz 361 0.279028 13 O pz
328 -0.260142 12 O pz 332 -0.219889 12 O pz
353 0.202888 13 O pz 324 -0.173188 12 O pz
355 0.081163 13 O px 299 -0.078925 11 C pz
359 0.075278 13 O px 356 -0.072893 13 O py
Vector 44 Occ=2.000000D+00 E=-3.297056D-01
MO Center= -1.6D+00, 1.4D+00, -7.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.359340 3 O px 69 0.322572 3 O px
61 0.243403 3 O px 14 0.216659 1 C s
43 -0.164410 2 C s 44 0.145176 2 C px
95 -0.124917 4 O py 99 -0.114938 4 O py
67 0.113695 3 O pz 71 0.105433 3 O pz
Vector 45 Occ=2.000000D+00 E=-3.006687D-01
MO Center= 8.9D-01, -2.3D+00, -2.9D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
326 0.288919 12 O px 330 0.257336 12 O px
327 0.239014 12 O py 331 0.218297 12 O py
322 0.196613 12 O px 323 0.161812 12 O py
304 -0.123867 11 C s 355 0.123900 13 O px
269 0.122400 10 C py 300 -0.110507 11 C s
Vector 46 Occ=2.000000D+00 E=-2.908502D-01
MO Center= 1.3D+00, -7.2D-02, 1.4D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
270 0.222609 10 C pz 183 -0.197854 7 C pz
274 0.171623 10 C pz 187 -0.161036 7 C pz
241 0.141565 9 C pz 154 -0.140577 6 C pz
266 0.138891 10 C pz 328 -0.128913 12 O pz
179 -0.124719 7 C pz 327 0.124521 12 O py
Vector 47 Occ=2.000000D+00 E=-2.857725D-01
MO Center= 1.3D+00, 5.6D-01, 3.0D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.220998 5 C pz 212 -0.218615 8 C pz
129 0.188460 5 C pz 216 -0.181134 8 C pz
154 0.170843 6 C pz 241 -0.164437 9 C pz
158 0.139515 6 C pz 121 0.138226 5 C pz
208 -0.137813 8 C pz 245 -0.129332 9 C pz
Vector 48 Occ=0.000000D+00 E=-6.076761D-02
MO Center= 1.1D+00, -2.4D-01, 1.4D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 0.449473 10 C pz 133 -0.341432 5 C pz
187 0.270602 7 C pz 191 0.263185 7 C pz
274 0.244246 10 C pz 43 -0.229590 2 C s
131 -0.228256 5 C px 249 -0.225863 9 C pz
303 0.209221 11 C pz 183 0.201966 7 C pz
Vector 49 Occ=0.000000D+00 E=-3.529120D-02
MO Center= 3.1D-01, 8.0D-01, 6.9D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.658864 2 C s 14 -0.582916 1 C s
162 -0.459982 6 C pz 133 0.367648 5 C pz
131 0.360176 5 C px 217 0.326492 8 C s
160 -0.316854 6 C px 188 0.304928 7 C s
41 -0.282120 2 C py 249 -0.280888 9 C pz
Vector 50 Occ=0.000000D+00 E=-1.653689D-02
MO Center= -9.7D-01, 9.4D-01, 2.2D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.992294 1 C s 381 -0.718458 14 H s
411 -0.679196 17 H s 217 0.545172 8 C s
131 0.491016 5 C px 160 -0.412172 6 C px
44 0.387962 2 C px 391 0.341289 15 H s
42 0.319211 2 C pz 161 0.315831 6 C py
Vector 51 Occ=0.000000D+00 E=-1.086533D-02
MO Center= -2.7D+00, 8.0D-01, 4.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.617254 1 C s 217 1.284921 8 C s
381 -1.216772 14 H s 43 -1.208841 2 C s
411 -1.168339 17 H s 391 -1.034227 15 H s
160 -0.935009 6 C px 401 -0.629263 16 H s
246 0.572361 9 C s 190 0.514220 7 C py
Vector 52 Occ=0.000000D+00 E= 1.325449D-03
MO Center= 2.3D+00, 2.1D+00, 5.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.093745 1 C s 43 -2.468794 2 C s
421 2.447124 18 H s 217 -2.215806 8 C s
190 -1.794308 7 C py 431 1.795467 19 H s
131 -1.471137 5 C px 188 -1.175815 7 C s
160 1.028450 6 C px 411 0.964404 17 H s
Vector 53 Occ=0.000000D+00 E= 1.710341D-02
MO Center= 1.4D+00, 9.6D-01, 5.2D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
411 3.420744 17 H s 217 2.787282 8 C s
431 -2.688133 19 H s 161 -2.222617 6 C py
159 -2.197752 6 C s 218 1.928942 8 C px
441 -1.889048 20 H s 189 -1.815933 7 C px
248 -1.638704 9 C py 421 1.088115 18 H s
Vector 54 Occ=0.000000D+00 E= 2.551483D-02
MO Center= -2.3D+00, 6.9D-01, 3.2D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.256539 1 C s 43 -4.470394 2 C s
401 -2.741146 16 H s 451 1.887120 21 H s
411 1.838539 17 H s 131 -1.741488 5 C px
160 1.572619 6 C px 248 1.363940 9 C py
421 -1.259915 18 H s 161 -1.251651 6 C py
Vector 55 Occ=0.000000D+00 E= 3.274240D-02
MO Center= -1.9D+00, 4.9D-01, 1.5D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.735693 1 C s 43 -4.749377 2 C s
381 -3.172705 14 H s 44 2.367440 2 C px
431 -2.142252 19 H s 15 1.787384 1 C px
411 1.746313 17 H s 218 1.687505 8 C px
160 1.623343 6 C px 391 1.593797 15 H s
Vector 56 Occ=0.000000D+00 E= 3.357300D-02
MO Center= 3.0D-01, 8.6D-01, 2.3D-01, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.390247 1 C s 421 -4.406080 18 H s
43 -3.491694 2 C s 190 3.377576 7 C py
411 2.867235 17 H s 441 2.879903 20 H s
248 2.247955 9 C py 161 -2.216513 6 C py
277 -1.552570 10 C py 401 1.506590 16 H s
Vector 57 Occ=0.000000D+00 E= 4.341972D-02
MO Center= 5.0D-01, -5.6D-01, 9.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 1.579691 15 H s 401 -1.243190 16 H s
14 -1.101193 1 C s 451 -0.900190 21 H s
431 0.863421 19 H s 220 0.786169 8 C pz
191 -0.780154 7 C pz 133 -0.772344 5 C pz
421 -0.681581 18 H s 162 0.674969 6 C pz
Vector 58 Occ=0.000000D+00 E= 4.653531D-02
MO Center= -4.9D-01, 3.3D-01, 2.5D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.504148 1 C s 43 -5.034427 2 C s
391 -2.179516 15 H s 401 2.180647 16 H s
44 2.071827 2 C px 188 -1.985353 7 C s
441 -1.922811 20 H s 421 1.810317 18 H s
411 -1.719615 17 H s 131 -1.590592 5 C px
Vector 59 Occ=0.000000D+00 E= 5.074047D-02
MO Center= 4.3D-01, 7.8D-03, 1.0D-01, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.857962 1 C s 43 -7.852973 2 C s
218 -4.424739 8 C px 431 4.348343 19 H s
441 -4.228046 20 H s 217 4.138847 8 C s
159 -3.886727 6 C s 44 3.843749 2 C px
247 3.189210 9 C px 15 3.008134 1 C px
Vector 60 Occ=0.000000D+00 E= 5.766212D-02
MO Center= 2.2D-01, 7.3D-01, -4.2D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.605156 1 C s 44 4.127477 2 C px
217 -3.407973 8 C s 160 2.777624 6 C px
431 -2.759044 19 H s 421 2.684894 18 H s
441 2.665119 20 H s 159 2.593799 6 C s
190 -2.544922 7 C py 381 2.391907 14 H s
Vector 61 Occ=0.000000D+00 E= 6.267259D-02
MO Center= -5.6D-01, 1.4D-01, 7.8D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 4.340239 5 C px 451 2.730118 21 H s
391 -2.708110 15 H s 14 2.169038 1 C s
411 -2.089502 17 H s 401 2.046918 16 H s
101 1.815883 4 O s 160 -1.612287 6 C px
161 1.565252 6 C py 132 -1.297708 5 C py
Vector 62 Occ=0.000000D+00 E= 7.112767D-02
MO Center= -1.7D-02, 8.2D-01, -6.6D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
411 3.226008 17 H s 160 2.816717 6 C px
421 -2.700500 18 H s 188 -2.229672 7 C s
431 2.222651 19 H s 304 1.814849 11 C s
381 -1.709894 14 H s 190 1.645799 7 C py
247 1.533960 9 C px 159 -1.497324 6 C s
Vector 63 Occ=0.000000D+00 E= 8.025351D-02
MO Center= -5.8D-01, -7.1D-01, 1.1D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.530118 2 C s 14 -6.867766 1 C s
131 5.012723 5 C px 217 4.614477 8 C s
441 -4.426278 20 H s 160 -3.777514 6 C px
188 3.392772 7 C s 248 -3.173937 9 C py
159 -3.155189 6 C s 15 -3.029380 1 C px
Vector 64 Occ=0.000000D+00 E= 8.419142D-02
MO Center= 3.8D-01, 1.8D-01, -2.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 3.161985 10 C pz 133 -2.530288 5 C pz
14 -2.163637 1 C s 411 1.898833 17 H s
304 -1.792130 11 C s 307 -1.800800 11 C pz
188 1.708273 7 C s 249 -1.673577 9 C pz
131 -1.554820 5 C px 45 -1.541973 2 C py
Vector 65 Occ=0.000000D+00 E= 9.309346D-02
MO Center= -1.9D+00, 4.9D-01, 1.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 6.087634 7 C s 304 -5.107984 11 C s
217 4.958612 8 C s 381 -3.732274 14 H s
17 3.565715 1 C pz 160 -3.304305 6 C px
44 -3.001221 2 C px 130 -2.978269 5 C s
277 -2.836031 10 C py 246 -2.173719 9 C s
Vector 66 Occ=0.000000D+00 E= 9.435385D-02
MO Center= -6.7D-01, 7.6D-01, -4.2D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.670242 1 C s 44 3.822541 2 C px
131 2.885484 5 C px 46 2.495467 2 C pz
421 2.310499 18 H s 190 -2.287228 7 C py
133 2.230264 5 C pz 278 -2.186141 10 C pz
217 -2.095664 8 C s 16 1.978879 1 C py
Vector 67 Occ=0.000000D+00 E= 1.006474D-01
MO Center= -1.3D+00, 9.9D-02, -3.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.297378 2 C s 304 15.404313 11 C s
188 -10.902421 7 C s 14 -9.953232 1 C s
159 -6.813400 6 C s 277 6.671041 10 C py
219 6.466855 8 C py 247 5.366112 9 C px
190 5.174505 7 C py 15 -4.788386 1 C px
Vector 68 Occ=0.000000D+00 E= 1.047241D-01
MO Center= 1.6D+00, 1.1D+00, 3.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 8.836506 8 C s 131 6.109154 5 C px
190 5.440539 7 C py 159 -4.597386 6 C s
160 -4.344806 6 C px 14 3.957627 1 C s
421 -3.866285 18 H s 219 3.469646 8 C py
304 3.418053 11 C s 44 3.232612 2 C px
Vector 69 Occ=0.000000D+00 E= 1.078931D-01
MO Center= -4.6D-01, 7.1D-01, 3.3D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.837144 6 C s 217 -10.701730 8 C s
189 6.589954 7 C px 131 -5.317042 5 C px
161 4.952858 6 C py 275 4.860987 10 C s
130 4.602554 5 C s 411 -4.482595 17 H s
190 -4.345678 7 C py 43 3.663610 2 C s
Vector 70 Occ=0.000000D+00 E= 1.164715D-01
MO Center= -2.9D-01, 6.2D-01, 2.7D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.430715 1 C s 217 17.447814 8 C s
188 14.051170 7 C s 304 -12.945814 11 C s
43 -12.395132 2 C s 160 -9.975312 6 C px
130 -6.305351 5 C s 44 5.763432 2 C px
132 -5.673361 5 C py 159 -5.594621 6 C s
Vector 71 Occ=0.000000D+00 E= 1.225884D-01
MO Center= 9.0D-01, 3.9D-01, 3.6D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 6.752687 7 C s 304 -6.125505 11 C s
160 -5.602032 6 C px 411 -4.831653 17 H s
218 -4.288635 8 C px 431 3.716176 19 H s
246 -3.550505 9 C s 130 -3.507983 5 C s
276 -3.192162 10 C px 451 3.138443 21 H s
Vector 72 Occ=0.000000D+00 E= 1.242082D-01
MO Center= 1.6D+00, -1.2D-01, 2.6D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 -15.343438 11 C s 188 15.245240 7 C s
218 10.428562 8 C px 159 10.240368 6 C s
219 -8.604699 8 C py 431 -8.321032 19 H s
43 8.207003 2 C s 247 -7.453989 9 C px
14 -7.388361 1 C s 246 -6.077145 9 C s
Vector 73 Occ=0.000000D+00 E= 1.290985D-01
MO Center= 8.9D-01, 6.9D-01, 2.8D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 5.942892 8 C s 411 5.970667 17 H s
161 -4.694040 6 C py 431 -4.152111 19 H s
218 3.911348 8 C px 159 -3.340226 6 C s
44 -3.025045 2 C px 248 -2.958834 9 C py
189 -2.913179 7 C px 391 -2.461976 15 H s
Vector 74 Occ=0.000000D+00 E= 1.316515D-01
MO Center= 1.8D+00, 1.2D+00, 4.1D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 11.101787 11 C s 190 10.898182 7 C py
188 -9.848054 7 C s 421 -9.598495 18 H s
43 -6.969596 2 C s 159 -6.377655 6 C s
248 6.271853 9 C py 219 5.416926 8 C py
441 4.742166 20 H s 277 4.645988 10 C py
Vector 75 Occ=0.000000D+00 E= 1.363854D-01
MO Center= 4.5D-01, -5.4D-02, 4.5D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 7.646649 8 C s 14 -6.336794 1 C s
441 -4.922091 20 H s 44 -4.795019 2 C px
189 -4.646930 7 C px 248 -4.309176 9 C py
451 -4.175255 21 H s 160 -3.606389 6 C px
131 -3.340193 5 C px 246 3.237031 9 C s
Vector 76 Occ=0.000000D+00 E= 1.396002D-01
MO Center= -1.1D-01, 4.8D-01, 2.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.761257 8 C s 159 -3.780504 6 C s
160 -3.169869 6 C px 381 2.722762 14 H s
17 -2.695056 1 C pz 401 -2.679123 16 H s
14 -2.611389 1 C s 451 2.594934 21 H s
189 -2.443443 7 C px 411 -2.150043 17 H s
Vector 77 Occ=0.000000D+00 E= 1.415689D-01
MO Center= -1.1D+00, 6.9D-01, 2.7D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 21.322703 1 C s 43 -14.708415 2 C s
188 -10.326651 7 C s 160 7.980476 6 C px
44 5.958486 2 C px 217 -5.272845 8 C s
304 4.929163 11 C s 130 4.497287 5 C s
401 -4.366216 16 H s 411 4.271638 17 H s
Vector 78 Occ=0.000000D+00 E= 1.465554D-01
MO Center= 2.1D-01, -5.3D-01, 9.0D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 14.909001 8 C s 159 -9.128752 6 C s
14 -8.219586 1 C s 189 -7.251126 7 C px
160 -7.011288 6 C px 190 5.478056 7 C py
391 4.323758 15 H s 304 4.221019 11 C s
219 3.758432 8 C py 246 3.306115 9 C s
Vector 79 Occ=0.000000D+00 E= 1.514722D-01
MO Center= -1.0D+00, 1.3D+00, -9.0D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.528782 1 C s 44 8.762886 2 C px
43 -6.709486 2 C s 217 -6.424617 8 C s
160 5.591327 6 C px 133 4.392335 5 C pz
401 4.096882 16 H s 15 3.987302 1 C px
162 -3.871200 6 C pz 451 -3.762531 21 H s
Vector 80 Occ=0.000000D+00 E= 1.525493D-01
MO Center= 5.9D-01, -1.1D-01, 2.0D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 7.958870 20 H s 247 -7.102483 9 C px
217 -6.248826 8 C s 219 -6.261574 8 C py
248 6.139466 9 C py 14 -5.996283 1 C s
44 -5.823815 2 C px 189 5.454655 7 C px
131 -4.821741 5 C px 305 -4.844124 11 C px
Vector 81 Occ=0.000000D+00 E= 1.597418D-01
MO Center= -6.6D-01, 2.4D-01, 3.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.645577 1 C s 43 -17.538227 2 C s
217 -8.084723 8 C s 44 7.750069 2 C px
160 6.751403 6 C px 188 -5.830055 7 C s
132 4.872588 5 C py 248 4.624638 9 C py
15 4.414016 1 C px 381 -4.192660 14 H s
Vector 82 Occ=0.000000D+00 E= 1.646145D-01
MO Center= 6.7D-01, -8.0D-01, -2.1D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.165188 2 C s 14 -13.500061 1 C s
188 8.309095 7 C s 304 -7.489632 11 C s
217 6.695134 8 C s 130 -6.432495 5 C s
218 6.214130 8 C px 431 -5.661545 19 H s
305 5.334343 11 C px 246 -5.295049 9 C s
Vector 83 Occ=0.000000D+00 E= 1.711006D-01
MO Center= -6.5D-01, 5.8D-01, 5.8D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 12.082808 8 C s 159 -8.763479 6 C s
219 8.728824 8 C py 189 -8.144920 7 C px
188 -6.950522 7 C s 304 4.828980 11 C s
160 -4.764434 6 C px 246 4.542016 9 C s
391 4.361145 15 H s 277 4.029229 10 C py
Vector 84 Occ=0.000000D+00 E= 1.729332D-01
MO Center= -3.6D-01, 3.6D-01, 4.3D-02, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 26.458781 8 C s 159 -19.326881 6 C s
160 -13.367219 6 C px 189 -10.602474 7 C px
190 10.648217 7 C py 218 -9.408945 8 C px
275 -9.301092 10 C s 131 9.076678 5 C px
441 -8.788980 20 H s 130 -8.582185 5 C s
Vector 85 Occ=0.000000D+00 E= 1.842616D-01
MO Center= -2.1D-01, 2.7D-01, 2.2D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.708734 1 C s 217 -12.780639 8 C s
188 -12.614027 7 C s 161 7.900763 6 C py
43 -7.822072 2 C s 159 7.248409 6 C s
44 7.050648 2 C px 218 7.000870 8 C px
411 -6.628899 17 H s 160 5.646040 6 C px
Vector 86 Occ=0.000000D+00 E= 1.873411D-01
MO Center= -4.2D-02, 4.4D-01, -1.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 34.502645 1 C s 43 -29.924995 2 C s
44 14.635167 2 C px 217 11.299948 8 C s
15 8.978708 1 C px 160 -7.390268 6 C px
159 -7.021816 6 C s 304 -5.871670 11 C s
218 -4.297290 8 C px 131 4.246705 5 C px
Vector 87 Occ=0.000000D+00 E= 1.910318D-01
MO Center= 8.7D-01, 4.8D-01, 2.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 24.452193 8 C s 159 -18.133670 6 C s
189 -15.560140 7 C px 304 9.542502 11 C s
275 -8.335731 10 C s 219 8.181136 8 C py
190 7.311458 7 C py 131 -7.031504 5 C px
43 -6.926128 2 C s 161 -6.399730 6 C py
Vector 88 Occ=0.000000D+00 E= 1.941664D-01
MO Center= 6.9D-01, 6.0D-01, 2.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.760156 1 C s 44 14.466206 2 C px
131 11.899465 5 C px 277 -7.414802 10 C py
130 -6.127380 5 C s 246 -4.927307 9 C s
43 -4.573466 2 C s 15 4.012598 1 C px
133 3.971218 5 C pz 247 3.348884 9 C px
Vector 89 Occ=0.000000D+00 E= 1.975036D-01
MO Center= 1.5D-01, 1.1D-01, 2.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -23.910004 2 C s 14 23.447770 1 C s
217 17.013171 8 C s 159 -9.315252 6 C s
44 8.724036 2 C px 189 -8.613555 7 C px
131 -8.560121 5 C px 304 -8.238756 11 C s
132 -4.997317 5 C py 247 -4.911011 9 C px
Vector 90 Occ=0.000000D+00 E= 2.016510D-01
MO Center= -1.7D-01, 1.7D-02, 4.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 -23.365359 11 C s 188 22.908742 7 C s
14 18.522869 1 C s 43 -18.045632 2 C s
277 -12.672055 10 C py 246 -11.218037 9 C s
276 -11.148721 10 C px 219 -10.953357 8 C py
130 -7.560648 5 C s 133 -7.239272 5 C pz
Vector 91 Occ=0.000000D+00 E= 2.062740D-01
MO Center= 5.1D-01, 3.8D-01, 3.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -26.072171 8 C s 14 25.692129 1 C s
43 -25.430903 2 C s 159 16.870590 6 C s
188 -16.617969 7 C s 189 13.519925 7 C px
130 13.180571 5 C s 160 12.544641 6 C px
161 10.193325 6 C py 304 9.568947 11 C s
Vector 92 Occ=0.000000D+00 E= 2.138529D-01
MO Center= -9.9D-01, 9.6D-02, 1.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 29.439428 8 C s 159 -18.334060 6 C s
43 -17.315537 2 C s 14 15.905561 1 C s
189 -13.129202 7 C px 160 -11.874305 6 C px
130 -9.359596 5 C s 188 8.517723 7 C s
275 -7.113441 10 C s 132 -6.716000 5 C py
Vector 93 Occ=0.000000D+00 E= 2.164602D-01
MO Center= 3.6D-01, 2.8D-01, -6.3D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 26.257168 1 C s 44 17.192146 2 C px
278 -10.524719 10 C pz 43 -9.810227 2 C s
133 9.628734 5 C pz 217 -9.539607 8 C s
131 8.563450 5 C px 160 8.157120 6 C px
15 6.208913 1 C px 132 -6.100180 5 C py
Vector 94 Occ=0.000000D+00 E= 2.274327D-01
MO Center= -3.8D-01, 8.4D-01, -1.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 38.355386 8 C s 160 -24.278041 6 C px
188 19.708222 7 C s 159 -18.073879 6 C s
43 -15.415612 2 C s 189 -13.650195 7 C px
130 -11.931096 5 C s 276 -10.552952 10 C px
304 -9.939761 11 C s 278 -8.794210 10 C pz
Vector 95 Occ=0.000000D+00 E= 2.411110D-01
MO Center= 3.1D-01, -5.0D-01, 4.0D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 8.221411 8 C s 131 -6.489840 5 C px
189 -6.314225 7 C px 133 -5.122555 5 C pz
304 -5.049960 11 C s 159 -4.834205 6 C s
43 -4.083954 2 C s 161 -4.076027 6 C py
277 -3.981553 10 C py 305 -3.996397 11 C px
Vector 96 Occ=0.000000D+00 E= 2.430929D-01
MO Center= -5.9D-01, 7.3D-01, 2.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 45.921576 8 C s 159 -29.582988 6 C s
160 -24.687261 6 C px 189 -18.875377 7 C px
130 -15.141646 5 C s 131 14.974073 5 C px
190 14.364352 7 C py 275 -11.942610 10 C s
188 9.886111 7 C s 14 9.659722 1 C s
Vector 97 Occ=0.000000D+00 E= 2.497459D-01
MO Center= 8.1D-01, 2.6D-01, 7.2D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -34.937845 8 C s 159 33.623972 6 C s
304 -29.342010 11 C s 188 28.771646 7 C s
14 -23.738602 1 C s 219 -23.426707 8 C py
43 19.900954 2 C s 189 19.175628 7 C px
246 -16.426926 9 C s 190 -16.002885 7 C py
Vector 98 Occ=0.000000D+00 E= 2.537629D-01
MO Center= 1.3D+00, 1.8D-01, 2.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 37.046072 8 C s 159 -30.909398 6 C s
189 -21.874616 7 C px 219 17.243769 8 C py
304 15.915327 11 C s 190 14.886013 7 C py
275 -12.939423 10 C s 131 12.147558 5 C px
161 -11.137969 6 C py 160 -10.420830 6 C px
Vector 99 Occ=0.000000D+00 E= 2.600775D-01
MO Center= 4.9D-01, 2.6D-02, 1.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 -44.560606 11 C s 188 42.810623 7 C s
219 -18.796967 8 C py 247 -16.882976 9 C px
277 -15.966703 10 C py 159 15.424427 6 C s
14 14.116968 1 C s 246 -12.507088 9 C s
248 -10.905236 9 C py 306 -9.964475 11 C py
Vector 100 Occ=0.000000D+00 E= 2.665346D-01
MO Center= 2.3D-01, -2.5D-01, -1.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 48.783958 7 C s 304 -42.715791 11 C s
217 35.332986 8 C s 160 -20.523126 6 C px
130 -16.866280 5 C s 276 -14.807622 10 C px
132 -14.610495 5 C py 248 -14.578529 9 C py
277 -13.838008 10 C py 247 -13.454518 9 C px
Vector 101 Occ=0.000000D+00 E= 2.732743D-01
MO Center= -1.2D+00, 2.2D-01, -2.8D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 26.141956 8 C s 188 22.640413 7 C s
160 -16.098884 6 C px 130 -14.758203 5 C s
131 13.494345 5 C px 159 -13.125738 6 C s
304 -13.126953 11 C s 43 11.871984 2 C s
14 -9.917809 1 C s 189 -8.974455 7 C px
Vector 102 Occ=0.000000D+00 E= 2.834022D-01
MO Center= 7.8D-01, 1.4D+00, 4.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 17.867578 7 C s 304 -17.379020 11 C s
131 11.831780 5 C px 160 -11.865475 6 C px
43 10.996637 2 C s 190 -11.003469 7 C py
130 -10.842353 5 C s 217 9.833016 8 C s
421 8.877966 18 H s 276 -8.123711 10 C px
Vector 103 Occ=0.000000D+00 E= 2.892257D-01
MO Center= 5.0D-01, -6.6D-01, 3.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -14.863701 7 C s 160 13.593084 6 C px
131 -11.950920 5 C px 217 -10.608944 8 C s
304 9.972379 11 C s 130 9.411785 5 C s
246 7.813239 9 C s 247 7.752375 9 C px
441 -6.673194 20 H s 14 6.527167 1 C s
Vector 104 Occ=0.000000D+00 E= 2.919783D-01
MO Center= -6.5D-01, -3.6D-01, -7.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.569425 2 C s 14 -12.491272 1 C s
39 6.305753 2 C s 44 -5.122386 2 C px
72 -4.375617 3 O s 101 -4.080399 4 O s
15 -3.947360 1 C px 277 3.306773 10 C py
248 -2.620755 9 C py 391 -2.381017 15 H s
Vector 105 Occ=0.000000D+00 E= 3.017121D-01
MO Center= -7.5D-01, 1.1D-01, -3.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -7.769593 8 C s 159 7.089038 6 C s
218 6.488896 8 C px 131 -6.278453 5 C px
160 6.054990 6 C px 247 -5.462248 9 C px
219 -4.667066 8 C py 275 3.902456 10 C s
43 -3.801943 2 C s 277 -3.752124 10 C py
Vector 106 Occ=0.000000D+00 E= 3.082030D-01
MO Center= -3.5D-01, -1.2D+00, 2.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 25.705281 1 C s 43 -15.350065 2 C s
159 -14.778137 6 C s 217 12.277896 8 C s
188 -11.587973 7 C s 44 11.148655 2 C px
190 9.230296 7 C py 219 8.145612 8 C py
247 8.019298 9 C px 304 7.710474 11 C s
Vector 107 Occ=0.000000D+00 E= 3.113160D-01
MO Center= 4.9D-01, -1.5D-01, 2.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 44.138590 8 C s 159 -30.145472 6 C s
189 -21.473791 7 C px 160 -17.584812 6 C px
161 -14.632373 6 C py 190 13.816240 7 C py
275 -13.258155 10 C s 219 10.735859 8 C py
130 -10.442389 5 C s 248 -9.801246 9 C py
Vector 108 Occ=0.000000D+00 E= 3.129455D-01
MO Center= 3.3D-01, -1.8D+00, -4.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
306 -5.263102 11 C py 14 5.112579 1 C s
304 -4.913090 11 C s 218 4.759844 8 C px
190 -4.564300 7 C py 248 -3.927136 9 C py
188 3.882643 7 C s 132 -3.506412 5 C py
450 -3.105755 21 H s 431 -3.031352 19 H s
Vector 109 Occ=0.000000D+00 E= 3.174247D-01
MO Center= -8.8D-01, 4.4D-01, -5.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 23.596139 1 C s 217 21.974619 8 C s
43 -18.212331 2 C s 160 -13.533341 6 C px
159 -11.353609 6 C s 304 -9.956920 11 C s
188 9.706898 7 C s 218 -7.884757 8 C px
130 -7.289216 5 C s 189 -6.691502 7 C px
Vector 110 Occ=0.000000D+00 E= 3.218340D-01
MO Center= -5.2D-01, -8.5D-01, 1.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 11.546207 8 C s 159 -9.594215 6 C s
304 8.845171 11 C s 218 -8.090752 8 C px
160 -7.531937 6 C px 276 -6.009699 10 C px
247 5.892497 9 C px 362 -5.581132 13 O s
189 -5.288435 7 C px 101 -4.985889 4 O s
Vector 111 Occ=0.000000D+00 E= 3.244696D-01
MO Center= -3.8D-01, 7.0D-01, -2.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 29.498329 1 C s 43 -28.342669 2 C s
159 14.671544 6 C s 217 -14.256552 8 C s
218 11.144748 8 C px 160 10.618042 6 C px
131 -9.100480 5 C px 275 8.232689 10 C s
277 -8.080883 10 C py 190 -7.825122 7 C py
Vector 112 Occ=0.000000D+00 E= 3.306956D-01
MO Center= 6.9D-01, -7.7D-01, -2.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 36.187456 8 C s 160 -20.514814 6 C px
43 -19.323091 2 C s 159 -18.945049 6 C s
189 -13.896936 7 C px 218 -12.800854 8 C px
14 11.774000 1 C s 188 11.602830 7 C s
130 -8.764921 5 C s 275 -7.763322 10 C s
Vector 113 Occ=0.000000D+00 E= 3.395148D-01
MO Center= 3.6D-02, 2.7D-01, 3.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.471445 1 C s 188 -13.788989 7 C s
217 -12.576338 8 C s 304 11.577840 11 C s
43 -11.509337 2 C s 132 11.167076 5 C py
160 11.109213 6 C px 44 9.834725 2 C px
276 9.454596 10 C px 411 7.954034 17 H s
Vector 114 Occ=0.000000D+00 E= 3.418718D-01
MO Center= 4.8D-01, 3.8D-01, -9.8D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.284450 1 C s 44 9.859247 2 C px
248 -9.323159 9 C py 304 -9.175950 11 C s
190 -6.886339 7 C py 131 6.698035 5 C px
217 6.721248 8 C s 161 6.380676 6 C py
132 -5.928435 5 C py 411 -5.646055 17 H s
Vector 115 Occ=0.000000D+00 E= 3.541808D-01
MO Center= -4.2D-01, -3.7D-02, 6.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.351548 4 O s 131 7.510518 5 C px
276 -5.928544 10 C px 247 5.718547 9 C px
218 -5.566858 8 C px 14 4.154387 1 C s
441 -4.166918 20 H s 132 -3.844679 5 C py
431 3.373060 19 H s 271 -3.007197 10 C s
Vector 116 Occ=0.000000D+00 E= 3.563018D-01
MO Center= -3.7D-01, -4.1D-01, -4.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -18.436831 2 C s 14 18.065344 1 C s
217 -13.599579 8 C s 159 11.763409 6 C s
190 -9.635032 7 C py 362 -7.380002 13 O s
277 -6.817167 10 C py 305 -6.622118 11 C px
275 6.372582 10 C s 160 6.189945 6 C px
Vector 117 Occ=0.000000D+00 E= 3.587535D-01
MO Center= 1.2D+00, -6.5D-01, -2.0D-04, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 23.034305 7 C s 14 -18.708136 1 C s
304 -18.564702 11 C s 217 16.113388 8 C s
43 15.999691 2 C s 248 -11.721193 9 C py
189 -9.991712 7 C px 44 -9.426539 2 C px
130 -8.895989 5 C s 218 8.075716 8 C px
Vector 118 Occ=0.000000D+00 E= 3.644481D-01
MO Center= 1.8D-01, -7.6D-01, 3.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.095476 2 C s 14 -15.638469 1 C s
188 10.002673 7 C s 190 -8.172240 7 C py
246 -7.913207 9 C s 277 -7.590951 10 C py
304 -7.506869 11 C s 101 6.684866 4 O s
130 -6.524417 5 C s 44 -5.914260 2 C px
Vector 119 Occ=0.000000D+00 E= 3.730626D-01
MO Center= 4.3D-01, -5.7D-01, -1.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 21.989880 8 C s 160 -14.329062 6 C px
159 -13.067061 6 C s 362 -12.406315 13 O s
247 12.278019 9 C px 276 -10.692934 10 C px
218 -10.564755 8 C px 219 9.204664 8 C py
304 8.734976 11 C s 441 -8.265325 20 H s
Vector 120 Occ=0.000000D+00 E= 3.840891D-01
MO Center= -5.4D-01, 5.7D-01, -3.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.768288 1 C s 44 11.033422 2 C px
188 -6.503779 7 C s 160 5.641972 6 C px
217 -4.841794 8 C s 271 4.388192 10 C s
184 -3.530937 7 C s 102 3.510161 4 O px
101 -3.492666 4 O s 43 -3.429685 2 C s
Vector 121 Occ=0.000000D+00 E= 3.897590D-01
MO Center= 3.2D-01, 3.0D-01, -2.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 7.985128 5 C px 304 -7.984726 11 C s
218 7.154825 8 C px 44 6.808576 2 C px
271 -6.111195 10 C s 188 5.936494 7 C s
247 -5.250650 9 C px 43 4.873967 2 C s
14 4.412194 1 C s 130 -4.403267 5 C s
Vector 122 Occ=0.000000D+00 E= 4.016241D-01
MO Center= -1.4D+00, 1.8D-01, 4.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 25.639459 2 C s 14 -22.821606 1 C s
217 -18.816767 8 C s 160 12.775855 6 C px
44 -11.298427 2 C px 159 10.045588 6 C s
362 -9.493511 13 O s 304 7.788774 11 C s
450 7.616174 21 H s 189 6.159489 7 C px
Vector 123 Occ=0.000000D+00 E= 4.223376D-01
MO Center= 1.5D-01, 2.3D-01, 2.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 16.894976 8 C s 160 -12.323869 6 C px
159 -10.068091 6 C s 44 -8.023586 2 C px
190 7.960673 7 C py 218 -7.315308 8 C px
131 7.141872 5 C px 188 6.494559 7 C s
14 -6.411614 1 C s 276 -6.219753 10 C px
Vector 124 Occ=0.000000D+00 E= 4.273138D-01
MO Center= 2.9D-01, -1.2D+00, 8.7D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.994216 2 C s 159 -12.870732 6 C s
217 12.663024 8 C s 14 -12.112193 1 C s
304 10.256717 11 C s 190 7.182457 7 C py
189 -6.971748 7 C px 219 6.946012 8 C py
101 6.569368 4 O s 275 -6.398448 10 C s
Vector 125 Occ=0.000000D+00 E= 4.343859D-01
MO Center= -1.0D+00, 5.7D-02, -1.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 5.581081 5 C px 277 5.608726 10 C py
10 4.690789 1 C s 247 4.005423 9 C px
155 -3.918385 6 C s 39 3.834265 2 C s
304 3.642148 11 C s 14 3.538002 1 C s
72 -3.511074 3 O s 188 -3.182920 7 C s
Vector 126 Occ=0.000000D+00 E= 4.419599D-01
MO Center= -3.1D-01, 6.3D-02, -2.4D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 17.047921 8 C s 188 12.065162 7 C s
160 -10.574869 6 C px 43 -9.300840 2 C s
130 -9.139846 5 C s 159 -8.590804 6 C s
277 -8.305972 10 C py 14 7.887564 1 C s
304 -7.621891 11 C s 126 6.374675 5 C s
Vector 127 Occ=0.000000D+00 E= 4.502172D-01
MO Center= -1.3D+00, 7.9D-01, -1.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 -7.299796 11 C s 188 6.714057 7 C s
72 5.952505 3 O s 131 5.818946 5 C px
242 -5.224818 9 C s 10 -5.166618 1 C s
362 4.791486 13 O s 248 -4.658656 9 C py
217 4.531675 8 C s 39 -3.717194 2 C s
Vector 128 Occ=0.000000D+00 E= 4.541975D-01
MO Center= 9.0D-01, 8.4D-01, 2.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 13.491043 11 C s 188 -10.926369 7 C s
242 6.225958 9 C s 247 6.212053 9 C px
217 -5.855305 8 C s 132 5.110996 5 C py
130 4.746351 5 C s 219 4.724523 8 C py
248 4.422250 9 C py 160 4.278491 6 C px
Vector 129 Occ=0.000000D+00 E= 4.774949D-01
MO Center= -5.4D-02, 5.6D-02, 8.4D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 11.888148 8 C s 160 -8.768542 6 C px
155 -6.815947 6 C s 189 -6.378378 7 C px
159 -6.323499 6 C s 333 5.312378 12 O s
43 -5.009279 2 C s 305 -3.764348 11 C px
271 -3.493308 10 C s 131 3.300031 5 C px
Vector 130 Occ=0.000000D+00 E= 4.780757D-01
MO Center= 4.1D-02, 5.7D-01, -8.7D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.013894 2 C s 14 -12.237506 1 C s
72 -6.592791 3 O s 101 -5.430149 4 O s
277 5.166413 10 C py 304 4.949522 11 C s
131 -4.270105 5 C px 213 -4.175562 8 C s
15 -3.507887 1 C px 188 -3.275281 7 C s
Vector 131 Occ=0.000000D+00 E= 4.868853D-01
MO Center= 1.3D-01, 2.2D-01, 1.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -30.328510 2 C s 14 29.630841 1 C s
217 25.406448 8 C s 160 -13.100248 6 C px
159 -10.885748 6 C s 44 10.544008 2 C px
188 10.286701 7 C s 304 -9.406083 11 C s
126 8.412499 5 C s 15 6.988996 1 C px
Vector 132 Occ=0.000000D+00 E= 4.965381D-01
MO Center= 1.3D+00, -1.1D-01, 2.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 14.176659 11 C s 43 12.858354 2 C s
14 -10.013883 1 C s 188 -9.377517 7 C s
300 8.025656 11 C s 131 6.664521 5 C px
247 5.864364 9 C px 333 -5.806899 12 O s
126 -5.694311 5 C s 159 -4.732943 6 C s
Vector 133 Occ=0.000000D+00 E= 5.044586D-01
MO Center= 4.4D-01, 3.7D-01, 3.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 21.520998 8 C s 159 -18.273147 6 C s
43 -11.744700 2 C s 14 10.624155 1 C s
300 10.451078 11 C s 189 -9.335584 7 C px
190 8.366996 7 C py 160 -8.112884 6 C px
161 -7.855590 6 C py 219 7.574906 8 C py
Vector 134 Occ=0.000000D+00 E= 5.075962D-01
MO Center= -1.9D-01, 3.5D-01, 2.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.269796 1 C s 43 -10.186396 2 C s
217 8.063952 8 C s 126 -7.269291 5 C s
188 6.067993 7 C s 277 -5.203647 10 C py
161 -5.154002 6 C py 190 4.615774 7 C py
159 -4.201516 6 C s 44 4.112294 2 C px
Vector 135 Occ=0.000000D+00 E= 5.171166D-01
MO Center= -5.3D-01, 6.6D-01, 1.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 22.040200 7 C s 304 -15.391170 11 C s
217 12.425398 8 C s 14 -10.536069 1 C s
160 -9.619269 6 C px 130 -9.481249 5 C s
43 9.296036 2 C s 131 8.340413 5 C px
10 -8.055843 1 C s 246 -7.761961 9 C s
Vector 136 Occ=0.000000D+00 E= 5.331190D-01
MO Center= 1.4D+00, 3.9D-01, 2.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 12.537461 9 C s 213 -8.793899 8 C s
271 -7.322080 10 C s 188 7.093336 7 C s
304 -7.010329 11 C s 184 6.681918 7 C s
101 6.425171 4 O s 155 -5.739151 6 C s
190 -5.728373 7 C py 131 5.680109 5 C px
Vector 137 Occ=0.000000D+00 E= 5.364859D-01
MO Center= -1.5D-01, 1.7D-01, 4.9D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 15.264222 11 C s 188 -12.436009 7 C s
39 7.575237 2 C s 219 6.422965 8 C py
14 -6.356407 1 C s 213 -5.487482 8 C s
247 5.046996 9 C px 10 -4.948824 1 C s
159 -4.954024 6 C s 43 4.386718 2 C s
Vector 138 Occ=0.000000D+00 E= 5.472761D-01
MO Center= -1.7D+00, 3.0D-01, -1.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 7.677084 7 C s 304 -7.535814 11 C s
10 -6.231086 1 C s 159 5.169676 6 C s
219 -4.147749 8 C py 300 -3.772577 11 C s
247 -3.449589 9 C px 11 2.936702 1 C px
44 -2.686593 2 C px 246 -2.684667 9 C s
Vector 139 Occ=0.000000D+00 E= 5.534291D-01
MO Center= -1.4D+00, 5.1D-01, -1.3D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 7.571253 7 C s 304 -7.232333 11 C s
131 5.695737 5 C px 10 -5.614766 1 C s
155 -3.919261 6 C s 126 3.679615 5 C s
184 3.691934 7 C s 160 -3.521293 6 C px
247 -3.471939 9 C px 14 3.442423 1 C s
Vector 140 Occ=0.000000D+00 E= 5.540683D-01
MO Center= -1.0D+00, 8.5D-01, 3.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.288028 1 C s 159 6.581376 6 C s
304 -6.417581 11 C s 14 -6.373907 1 C s
188 5.863501 7 C s 217 -4.535825 8 C s
39 -4.157362 2 C s 44 -3.932226 2 C px
219 -3.673228 8 C py 275 3.335788 10 C s
Vector 141 Occ=0.000000D+00 E= 5.611455D-01
MO Center= -7.7D-02, 3.0D-01, 1.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 20.814214 8 C s 159 -16.274194 6 C s
39 -11.830413 2 C s 189 -10.112020 7 C px
14 7.322691 1 C s 300 7.020511 11 C s
275 -6.906135 10 C s 219 6.802515 8 C py
190 6.688020 7 C py 155 6.550856 6 C s
Vector 142 Occ=0.000000D+00 E= 5.658677D-01
MO Center= 1.2D+00, 5.1D-01, 9.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 15.085448 11 C s 188 -11.660380 7 C s
14 -8.390278 1 C s 159 -7.405698 6 C s
219 6.687808 8 C py 10 -5.549777 1 C s
44 -5.286093 2 C px 132 5.117625 5 C py
246 5.018296 9 C s 271 4.970034 10 C s
Vector 143 Occ=0.000000D+00 E= 5.775220D-01
MO Center= -1.1D+00, 4.3D-01, 1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 22.783737 8 C s 39 14.425171 2 C s
159 -11.689201 6 C s 188 10.929680 7 C s
160 -10.687996 6 C px 189 -9.103800 7 C px
161 -8.261341 6 C py 10 -7.157838 1 C s
14 -7.021747 1 C s 190 6.681614 7 C py
Vector 144 Occ=0.000000D+00 E= 5.844973D-01
MO Center= -1.4D+00, 7.5D-01, -1.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.855481 5 C s 14 6.973392 1 C s
217 -5.314005 8 C s 277 -5.096325 10 C py
44 4.890138 2 C px 39 -4.719778 2 C s
159 4.415552 6 C s 304 -4.299043 11 C s
190 -3.849224 7 C py 12 3.497321 1 C py
Vector 145 Occ=0.000000D+00 E= 5.995993D-01
MO Center= 6.8D-01, 1.1D+00, 3.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -12.678217 7 C s 43 -12.121043 2 C s
304 12.020998 11 C s 14 11.621020 1 C s
155 -10.159726 6 C s 184 9.627109 7 C s
159 -6.719142 6 C s 213 -6.497373 8 C s
219 5.906855 8 C py 271 5.632792 10 C s
Vector 146 Occ=0.000000D+00 E= 6.067418D-01
MO Center= 4.8D-01, 4.1D-01, 2.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 6.702371 11 C s 217 5.744683 8 C s
43 5.656078 2 C s 131 5.227243 5 C px
44 4.342265 2 C px 304 -3.751662 11 C s
218 3.300712 8 C px 160 -3.239310 6 C px
132 -3.098233 5 C py 126 -2.811171 5 C s
Vector 147 Occ=0.000000D+00 E= 6.126819D-01
MO Center= 4.9D-01, 2.4D-01, 3.5D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.317284 1 C s 39 5.352882 2 C s
300 -5.197157 11 C s 242 5.016954 9 C s
44 4.966780 2 C px 184 -4.846150 7 C s
43 -4.595828 2 C s 159 -4.483834 6 C s
126 -4.433182 5 C s 155 4.245894 6 C s
Vector 148 Occ=0.000000D+00 E= 6.249670D-01
MO Center= 1.2D+00, 7.1D-01, 2.0D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 12.052816 8 C s 159 -10.082045 6 C s
43 -8.145128 2 C s 213 -6.480502 8 C s
304 6.083909 11 C s 189 -5.584300 7 C px
219 5.466782 8 C py 126 -5.146996 5 C s
160 -5.053987 6 C px 39 -4.995027 2 C s
Vector 149 Occ=0.000000D+00 E= 6.318532D-01
MO Center= 5.8D-01, 2.5D-01, 3.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.473327 1 C s 43 -12.207269 2 C s
213 -11.513685 8 C s 217 10.923800 8 C s
184 9.827099 7 C s 242 7.344173 9 C s
160 -7.020485 6 C px 450 -6.383462 21 H s
271 -5.851373 10 C s 159 -5.271097 6 C s
Vector 150 Occ=0.000000D+00 E= 6.365589D-01
MO Center= -1.1D-01, 1.5D-01, 5.0D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.657084 5 C s 10 7.277492 1 C s
155 -6.634607 6 C s 184 6.328718 7 C s
39 -5.587122 2 C s 300 5.167375 11 C s
14 4.102377 1 C s 159 -3.878663 6 C s
213 -3.454702 8 C s 304 2.883975 11 C s
Vector 151 Occ=0.000000D+00 E= 6.388389D-01
MO Center= 3.0D-01, 3.3D-02, -2.4D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.862667 1 C s 43 -13.567968 2 C s
304 -11.974680 11 C s 188 11.262807 7 C s
39 -6.434633 2 C s 300 -6.371466 11 C s
217 6.025089 8 C s 450 -5.442031 21 H s
219 -5.262836 8 C py 126 5.097034 5 C s
Vector 152 Occ=0.000000D+00 E= 6.438862D-01
MO Center= 1.2D+00, 9.0D-01, 5.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 11.501575 11 C s 190 10.395956 7 C py
159 -10.165521 6 C s 131 9.708705 5 C px
247 7.552120 9 C px 160 -7.193182 6 C px
218 -7.159754 8 C px 217 6.548859 8 C s
43 6.461184 2 C s 188 -6.305964 7 C s
Vector 153 Occ=0.000000D+00 E= 6.491288D-01
MO Center= 2.8D-01, 3.0D-01, 1.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.027938 1 C s 43 -12.769748 2 C s
159 10.934526 6 C s 304 -10.542251 11 C s
217 -10.376196 8 C s 190 -9.179351 7 C py
10 7.546122 1 C s 160 7.522121 6 C px
155 -7.369938 6 C s 213 7.020240 8 C s
Vector 154 Occ=0.000000D+00 E= 6.578740D-01
MO Center= -9.4D-01, 6.6D-01, -1.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 26.361254 1 C s 43 -17.612057 2 C s
217 9.840735 8 C s 159 -9.683290 6 C s
188 -8.307192 7 C s 190 8.323558 7 C py
44 8.000928 2 C px 304 7.386637 11 C s
10 7.333286 1 C s 160 -6.200137 6 C px
Vector 155 Occ=0.000000D+00 E= 6.711570D-01
MO Center= 1.7D+00, 1.0D+00, 2.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 -10.284188 8 C px 161 9.615982 6 C py
242 -7.415514 9 C s 184 7.192714 7 C s
188 -7.138058 7 C s 304 6.968325 11 C s
14 -6.598708 1 C s 247 5.774201 9 C px
430 5.465033 19 H s 431 5.236200 19 H s
Vector 156 Occ=0.000000D+00 E= 6.733002D-01
MO Center= 2.2D-01, 2.4D-01, -1.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.471594 1 C s 43 -14.260176 2 C s
217 -9.386621 8 C s 39 -6.798161 2 C s
160 6.391166 6 C px 188 -5.229496 7 C s
159 5.132077 6 C s 44 4.699596 2 C px
189 4.602627 7 C px 248 4.457066 9 C py
Vector 157 Occ=0.000000D+00 E= 6.766294D-01
MO Center= 1.4D+00, -1.6D-01, 6.3D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 19.575604 8 C s 159 -14.399316 6 C s
189 -12.398117 7 C px 14 11.124323 1 C s
219 11.115966 8 C py 248 -8.576278 9 C py
131 7.883573 5 C px 247 7.872116 9 C px
126 -7.632577 5 C s 160 -7.542217 6 C px
Vector 158 Occ=0.000000D+00 E= 6.787323D-01
MO Center= 1.4D-01, 4.1D-01, -3.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 12.779881 8 C s 213 -10.876040 8 C s
159 -9.792812 6 C s 39 6.951660 2 C s
189 -6.434730 7 C px 126 5.861608 5 C s
300 5.748424 11 C s 155 5.398843 6 C s
218 -4.269901 8 C px 160 -4.160063 6 C px
Vector 159 Occ=0.000000D+00 E= 6.928410D-01
MO Center= 1.0D+00, -5.6D-03, 1.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 14.565722 5 C s 188 10.440264 7 C s
242 9.791142 9 C s 248 -8.613201 9 C py
300 8.641588 11 C s 217 6.975258 8 C s
184 -6.812108 7 C s 276 -6.456264 10 C px
155 -6.223718 6 C s 304 -6.229533 11 C s
Vector 160 Occ=0.000000D+00 E= 6.941898D-01
MO Center= 7.0D-01, 5.5D-01, -1.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -13.692297 2 C s 14 12.695804 1 C s
155 5.920826 6 C s 184 -5.506805 7 C s
131 -5.378698 5 C px 218 -5.380193 8 C px
213 -5.080367 8 C s 44 5.045091 2 C px
304 -4.289663 11 C s 277 -4.076605 10 C py
Vector 161 Occ=0.000000D+00 E= 7.031690D-01
MO Center= 7.5D-01, 7.3D-01, 2.2D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.907828 8 C s 155 -5.043876 6 C s
126 4.522949 5 C s 131 4.140167 5 C px
39 4.097095 2 C s 450 -4.088043 21 H s
10 -3.915378 1 C s 271 -3.484456 10 C s
103 -2.671073 4 O py 188 2.656395 7 C s
Vector 162 Occ=0.000000D+00 E= 7.091276D-01
MO Center= 9.5D-01, -2.0D-01, 3.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 16.666589 11 C s 242 9.805161 9 C s
271 -9.843049 10 C s 362 -9.768705 13 O s
184 -9.630426 7 C s 450 6.447448 21 H s
277 -6.001344 10 C py 190 -5.231371 7 C py
188 4.856231 7 C s 276 -4.437758 10 C px
Vector 163 Occ=0.000000D+00 E= 7.190166D-01
MO Center= 1.2D+00, 1.4D-02, 1.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 18.622249 8 C s 160 -15.049487 6 C px
188 14.292227 7 C s 213 -10.500118 8 C s
304 -10.535093 11 C s 300 -10.144428 11 C s
130 -9.936106 5 C s 276 -8.640446 10 C px
159 -8.446536 6 C s 218 -8.208950 8 C px
Vector 164 Occ=0.000000D+00 E= 7.251769D-01
MO Center= 4.2D-02, 1.5D-01, -7.9D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.283831 2 C s 126 5.031658 5 C s
271 4.889489 10 C s 155 -4.570421 6 C s
131 4.505669 5 C px 362 4.460893 13 O s
184 3.886590 7 C s 450 -3.480822 21 H s
10 -3.456127 1 C s 217 3.255455 8 C s
Vector 165 Occ=0.000000D+00 E= 7.426245D-01
MO Center= -3.2D-01, 7.8D-02, 2.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.153836 1 C s 43 -8.511630 2 C s
304 -8.508911 11 C s 188 7.016981 7 C s
10 -6.221006 1 C s 271 5.921751 10 C s
242 -5.521615 9 C s 217 5.146779 8 C s
160 -4.563497 6 C px 362 4.486065 13 O s
Vector 166 Occ=0.000000D+00 E= 7.521712D-01
MO Center= 4.9D-01, -2.2D-01, -9.6D-03, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.194365 2 C s 271 -6.809865 10 C s
131 6.689705 5 C px 155 5.143184 6 C s
14 4.671956 1 C s 301 4.288302 11 C px
10 -4.190936 1 C s 242 -4.011676 9 C s
44 3.918883 2 C px 213 3.746478 8 C s
Vector 167 Occ=0.000000D+00 E= 7.562058D-01
MO Center= 1.2D+00, -1.5D-02, 1.2D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -8.149118 2 C s 14 7.823844 1 C s
217 -6.456919 8 C s 160 5.132949 6 C px
450 4.939847 21 H s 271 -4.419612 10 C s
188 -4.248090 7 C s 130 3.669100 5 C s
131 -3.409910 5 C px 39 -3.349307 2 C s
Vector 168 Occ=0.000000D+00 E= 7.646027D-01
MO Center= 4.4D-01, -8.3D-01, 2.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 8.431442 11 C s 188 -7.717208 7 C s
14 7.493219 1 C s 302 -7.400168 11 C py
184 6.572544 7 C s 273 -5.796127 10 C py
272 -5.560366 10 C px 43 -5.044165 2 C s
243 -5.065630 9 C px 215 -4.507666 8 C py
Vector 169 Occ=0.000000D+00 E= 7.739297D-01
MO Center= -6.4D-01, 1.6D-01, 1.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 20.589617 8 C s 10 -13.682529 1 C s
159 -13.614043 6 C s 160 -13.117917 6 C px
190 9.427000 7 C py 39 9.347983 2 C s
304 8.100612 11 C s 218 -7.733266 8 C px
189 -7.522994 7 C px 102 -7.352146 4 O px
Vector 170 Occ=0.000000D+00 E= 7.840746D-01
MO Center= -5.7D-01, 3.8D-01, 8.9D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 8.295288 7 C s 242 8.050857 9 C s
126 7.906267 5 C s 304 -7.663054 11 C s
271 -7.219381 10 C s 213 -5.270489 8 C s
132 -5.211049 5 C py 190 -5.114765 7 C py
276 -5.127744 10 C px 39 -4.175134 2 C s
Vector 171 Occ=0.000000D+00 E= 8.005945D-01
MO Center= 1.3D+00, 7.0D-01, 2.9D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.718602 5 C s 242 10.542011 9 C s
159 10.055953 6 C s 271 -7.991068 10 C s
304 -7.988728 11 C s 188 7.884794 7 C s
184 7.577816 7 C s 155 -7.436875 6 C s
39 7.063573 2 C s 217 -7.060411 8 C s
Vector 172 Occ=0.000000D+00 E= 8.029668D-01
MO Center= 1.1D+00, 3.1D-01, 1.7D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -10.432994 6 C s 126 9.823017 5 C s
271 -8.041906 10 C s 14 -5.764783 1 C s
188 5.668798 7 C s 184 5.512509 7 C s
247 -5.282490 9 C px 159 5.103977 6 C s
304 -5.052886 11 C s 213 -4.878675 8 C s
Vector 173 Occ=0.000000D+00 E= 8.230346D-01
MO Center= 6.2D-01, 5.9D-01, 2.1D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 17.608777 8 C s 126 13.197969 5 C s
159 -10.367405 6 C s 160 -10.379174 6 C px
101 -9.708301 4 O s 39 8.387815 2 C s
189 -7.979327 7 C px 271 -6.940401 10 C s
10 -6.597494 1 C s 14 -6.494345 1 C s
Vector 174 Occ=0.000000D+00 E= 8.411960D-01
MO Center= -5.0D-01, 1.1D-01, 7.3D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -9.445198 10 C s 101 9.118454 4 O s
217 8.508081 8 C s 39 -5.954549 2 C s
160 -5.561536 6 C px 10 4.764185 1 C s
43 -4.737505 2 C s 185 4.091601 7 C px
41 4.021156 2 C py 156 3.941154 6 C px
Vector 175 Occ=0.000000D+00 E= 8.608076D-01
MO Center= -1.0D+00, 7.0D-02, 3.4D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.933469 2 C s 14 -6.635600 1 C s
10 3.817998 1 C s 300 -3.633520 11 C s
242 -3.605088 9 C s 188 3.550874 7 C s
301 -3.161998 11 C px 271 3.125204 10 C s
40 2.741589 2 C px 450 -2.735345 21 H s
Vector 176 Occ=0.000000D+00 E= 8.660179D-01
MO Center= -2.3D-01, -2.0D-01, 1.4D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 14.665720 8 C s 188 12.890966 7 C s
304 -10.785181 11 C s 160 -9.101835 6 C px
362 9.086856 13 O s 39 -8.807796 2 C s
43 -8.631128 2 C s 10 7.450059 1 C s
301 6.790780 11 C px 300 -5.434457 11 C s
Vector 177 Occ=0.000000D+00 E= 8.758760D-01
MO Center= -1.8D+00, 8.3D-03, -8.6D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.890850 2 C s 10 5.836885 1 C s
14 -5.768658 1 C s 101 -5.754195 4 O s
450 5.739642 21 H s 362 -5.106141 13 O s
131 5.029543 5 C px 40 3.579968 2 C px
104 3.447087 4 O pz 300 3.011632 11 C s
Vector 178 Occ=0.000000D+00 E= 8.887183D-01
MO Center= -1.0D+00, 3.1D-01, -4.0D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 8.404050 5 C py 272 -8.261758 10 C px
155 -7.083542 6 C s 217 7.011727 8 C s
242 5.337875 9 C s 159 -4.975769 6 C s
160 -4.222123 6 C px 304 4.241658 11 C s
184 3.908953 7 C s 190 3.808361 7 C py
Vector 179 Occ=0.000000D+00 E= 8.923729D-01
MO Center= 3.9D-01, -4.2D-01, 2.4D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.167651 6 C s 217 -4.764668 8 C s
14 4.532655 1 C s 271 3.874573 10 C s
128 -3.659368 5 C py 159 3.649662 6 C s
304 -3.634127 11 C s 10 3.467033 1 C s
126 -3.392837 5 C s 160 3.368043 6 C px
Vector 180 Occ=0.000000D+00 E= 8.992446D-01
MO Center= 6.2D-01, 2.5D-01, 1.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 13.920262 10 C s 155 -7.868231 6 C s
300 -7.758542 11 C s 242 -5.724071 9 C s
126 5.651920 5 C s 243 5.271011 9 C px
273 -4.962844 10 C py 301 -4.812996 11 C px
131 -4.320408 5 C px 186 -3.957797 7 C py
Vector 181 Occ=0.000000D+00 E= 9.379558D-01
MO Center= 2.0D-01, 2.2D-01, 1.8D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 10.542570 8 C s 271 9.013863 10 C s
14 7.746676 1 C s 155 -7.740443 6 C s
43 -6.834872 2 C s 39 -6.543777 2 C s
188 5.781030 7 C s 160 -5.642886 6 C px
128 5.580141 5 C py 101 5.467162 4 O s
Vector 182 Occ=0.000000D+00 E= 9.559011D-01
MO Center= -7.9D-01, -8.5D-02, 6.3D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.756539 8 C s 188 5.655221 7 C s
160 -5.398319 6 C px 101 -5.285348 4 O s
131 5.213323 5 C px 242 4.395224 9 C s
272 -4.405534 10 C px 43 4.081628 2 C s
130 -3.721294 5 C s 276 -3.653389 10 C px
Vector 183 Occ=0.000000D+00 E= 9.607783D-01
MO Center= 3.8D-01, 3.1D-01, 4.3D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.913117 4 O s 242 -5.476110 9 C s
272 5.432235 10 C px 128 -5.262780 5 C py
243 5.208599 9 C px 156 -5.010271 6 C px
14 4.875742 1 C s 214 -4.584012 8 C px
304 -4.473573 11 C s 127 4.386900 5 C px
Vector 184 Occ=0.000000D+00 E= 9.679240D-01
MO Center= -4.9D-01, 5.6D-01, 2.6D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.602671 5 C s 273 -7.590457 10 C py
127 6.698029 5 C px 271 -6.404545 10 C s
128 -4.999856 5 C py 272 4.739443 10 C px
188 4.247303 7 C s 362 -4.228294 13 O s
304 -3.450282 11 C s 450 3.320960 21 H s
Vector 185 Occ=0.000000D+00 E= 9.826441D-01
MO Center= 8.7D-01, 1.8D-01, 2.3D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.108513 9 C s 126 -5.410210 5 C s
272 -5.112559 10 C px 188 -4.323274 7 C s
213 -4.183681 8 C s 243 -3.745178 9 C px
217 -3.595629 8 C s 304 3.485853 11 C s
101 3.445954 4 O s 302 -2.997156 11 C py
Vector 186 Occ=0.000000D+00 E= 9.861201D-01
MO Center= -4.2D-01, 7.1D-01, 7.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 11.677159 5 C s 43 -7.327126 2 C s
242 -7.024936 9 C s 272 6.436282 10 C px
14 6.088772 1 C s 128 -5.819941 5 C py
271 -5.508324 10 C s 156 -4.816913 6 C px
217 4.838370 8 C s 160 -4.261709 6 C px
Vector 187 Occ=0.000000D+00 E= 1.014166D+00
MO Center= 1.4D-01, -4.5D-01, 1.7D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 10.960361 10 C px 188 6.812399 7 C s
128 -6.710913 5 C py 301 -6.452932 11 C px
126 6.278022 5 C s 101 -6.055489 4 O s
243 5.593189 9 C px 362 -5.495374 13 O s
242 -5.416848 9 C s 304 -5.228840 11 C s
Vector 188 Occ=0.000000D+00 E= 1.026472D+00
MO Center= -1.2D+00, 2.9D-02, 2.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.787868 2 C s 14 -7.592018 1 C s
39 5.323615 2 C s 300 4.746724 11 C s
126 4.191956 5 C s 101 -4.129399 4 O s
159 4.065643 6 C s 272 4.084763 10 C px
217 -3.977141 8 C s 304 -3.967833 11 C s
Vector 189 Occ=0.000000D+00 E= 1.028147D+00
MO Center= 3.2D-01, 9.5D-03, 1.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.753391 7 C s 242 4.518190 9 C s
213 -4.195887 8 C s 300 3.569487 11 C s
214 3.513386 8 C px 271 -3.398697 10 C s
126 -3.140509 5 C s 155 -3.112626 6 C s
243 -3.059828 9 C px 186 -2.866108 7 C py
Vector 190 Occ=0.000000D+00 E= 1.033537D+00
MO Center= -6.3D-02, -2.6D-01, 4.7D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 13.776067 10 C s 184 -11.002324 7 C s
213 7.956324 8 C s 155 7.522115 6 C s
242 -6.672203 9 C s 300 -6.549428 11 C s
126 -6.280485 5 C s 43 -5.912248 2 C s
304 -5.539065 11 C s 186 5.456010 7 C py
Vector 191 Occ=0.000000D+00 E= 1.036925D+00
MO Center= -1.9D-01, 3.1D-01, -5.9D-03, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 11.993066 5 C s 272 9.520491 10 C px
128 -8.313479 5 C py 273 -7.529689 10 C py
242 -6.273746 9 C s 271 -5.640824 10 C s
155 4.910619 6 C s 184 -3.552610 7 C s
301 -3.358766 11 C px 244 3.162920 9 C py
Vector 192 Occ=0.000000D+00 E= 1.063945D+00
MO Center= 6.8D-01, 2.6D-01, 4.1D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.177870 5 C s 39 3.303900 2 C s
155 -2.674429 6 C s 97 -2.517752 4 O s
131 2.113060 5 C px 273 -1.952795 10 C py
129 -1.843541 5 C pz 271 -1.818133 10 C s
158 1.661886 6 C pz 157 1.520541 6 C py
Vector 193 Occ=0.000000D+00 E= 1.067005D+00
MO Center= 8.5D-01, -5.8D-01, 7.7D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 5.178692 10 C s 300 -5.091745 11 C s
101 -4.454619 4 O s 126 3.998143 5 C s
217 3.935827 8 C s 333 2.731763 12 O s
188 2.412020 7 C s 362 2.263012 13 O s
243 2.235331 9 C px 159 -2.069952 6 C s
Vector 194 Occ=0.000000D+00 E= 1.080801D+00
MO Center= -8.2D-01, -1.8D-01, 1.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 5.816020 5 C px 213 3.805622 8 C s
272 -3.394008 10 C px 155 3.024891 6 C s
271 -2.910454 10 C s 44 2.872589 2 C px
160 -2.590853 6 C px 12 2.561876 1 C py
40 2.542062 2 C px 39 2.483409 2 C s
Vector 195 Occ=0.000000D+00 E= 1.089845D+00
MO Center= 7.1D-01, 2.1D-01, 2.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -7.791492 2 C s 14 7.695602 1 C s
271 -6.254025 10 C s 304 -4.633451 11 C s
242 4.386913 9 C s 126 4.252454 5 C s
44 4.080466 2 C px 217 3.996880 8 C s
300 3.815468 11 C s 358 -3.658253 13 O s
Vector 196 Occ=0.000000D+00 E= 1.094568D+00
MO Center= 3.5D-01, -7.7D-01, 3.1D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 13.088722 8 C s 242 -13.039217 9 C s
159 -9.687612 6 C s 300 9.699684 11 C s
272 7.656776 10 C px 160 -6.400725 6 C px
189 -6.030253 7 C px 14 -5.465101 1 C s
273 5.015973 10 C py 219 4.729837 8 C py
Vector 197 Occ=0.000000D+00 E= 1.101624D+00
MO Center= 3.7D-01, 6.8D-01, -1.5D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.502984 5 C s 155 -8.921452 6 C s
184 7.397451 7 C s 271 -6.280213 10 C s
213 -6.011269 8 C s 43 -5.609895 2 C s
14 5.418966 1 C s 217 4.065337 8 C s
273 -3.631443 10 C py 127 3.599193 5 C px
Vector 198 Occ=0.000000D+00 E= 1.110345D+00
MO Center= -3.3D-01, 7.2D-01, -2.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.473615 5 C s 271 -5.051905 10 C s
72 -4.575706 3 O s 217 -4.501687 8 C s
159 3.569937 6 C s 14 3.318010 1 C s
189 2.957710 7 C px 184 2.923942 7 C s
44 2.853958 2 C px 41 2.327956 2 C py
Vector 199 Occ=0.000000D+00 E= 1.117868D+00
MO Center= -1.2D+00, 7.1D-01, -4.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.974450 5 C s 273 -4.979496 10 C py
217 -4.912929 8 C s 159 4.586306 6 C s
127 4.522374 5 C px 304 -4.432844 11 C s
72 4.363999 3 O s 39 -3.622566 2 C s
188 3.593543 7 C s 189 3.272151 7 C px
Vector 200 Occ=0.000000D+00 E= 1.121927D+00
MO Center= 1.5D-01, 4.1D-01, 1.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 14.112827 5 C s 273 -9.423931 10 C py
127 8.850922 5 C px 271 -8.496440 10 C s
43 -8.151128 2 C s 300 -8.024681 11 C s
14 6.640755 1 C s 155 -6.571769 6 C s
157 4.289630 6 C py 362 -2.974515 13 O s
Vector 201 Occ=0.000000D+00 E= 1.134588D+00
MO Center= -1.5D-01, 2.3D-01, 5.7D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -22.659138 9 C s 213 21.680789 8 C s
184 -19.959125 7 C s 155 18.553378 6 C s
271 14.676360 10 C s 126 -10.882398 5 C s
214 -10.348718 8 C px 186 8.625050 7 C py
244 -8.545509 9 C py 127 -8.319273 5 C px
Vector 202 Occ=0.000000D+00 E= 1.143506D+00
MO Center= -6.3D-01, 9.7D-01, -3.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.772262 7 C s 155 -7.737441 6 C s
10 -6.571787 1 C s 126 6.490857 5 C s
213 -5.858865 8 C s 271 -5.711861 10 C s
242 5.132850 9 C s 188 4.863044 7 C s
43 3.941642 2 C s 130 -3.819016 5 C s
Vector 203 Occ=0.000000D+00 E= 1.147097D+00
MO Center= -1.0D-01, -1.2D+00, -9.0D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -13.300523 7 C s 242 -13.332750 9 C s
155 13.163037 6 C s 213 12.839995 8 C s
271 6.308681 10 C s 214 -6.097090 8 C px
186 5.735161 7 C py 272 5.445529 10 C px
126 -5.375074 5 C s 244 -4.345853 9 C py
Vector 204 Occ=0.000000D+00 E= 1.152639D+00
MO Center= -2.6D-01, -8.3D-01, 6.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 9.983675 13 O s 304 8.794364 11 C s
217 8.619478 8 C s 159 -8.217921 6 C s
126 -6.069146 5 C s 271 5.952137 10 C s
272 -5.607331 10 C px 188 -4.657723 7 C s
128 4.580081 5 C py 189 -4.482079 7 C px
Vector 205 Occ=0.000000D+00 E= 1.164514D+00
MO Center= 3.2D-01, -2.8D-01, -1.4D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 13.295010 11 C s 155 -10.243135 6 C s
213 -10.160899 8 C s 271 -7.923733 10 C s
242 6.650454 9 C s 126 5.169922 5 C s
214 4.947208 8 C px 43 4.913623 2 C s
184 4.849106 7 C s 358 -4.639453 13 O s
Vector 206 Occ=0.000000D+00 E= 1.172829D+00
MO Center= -1.4D+00, 5.1D-01, -1.5D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.466394 5 C s 242 11.804533 9 C s
213 -10.327637 8 C s 155 -10.089441 6 C s
217 7.548271 8 C s 271 -5.706788 10 C s
39 5.516769 2 C s 160 -5.186071 6 C px
244 5.030117 9 C py 159 -4.538351 6 C s
Vector 207 Occ=0.000000D+00 E= 1.176791D+00
MO Center= 2.0D-01, -1.7D+00, -1.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 9.677640 6 C s 184 -7.248051 7 C s
271 6.660699 10 C s 213 6.473018 8 C s
333 -6.163137 12 O s 305 5.297928 11 C px
217 5.265003 8 C s 242 -5.272666 9 C s
362 4.845067 13 O s 159 -4.114967 6 C s
Vector 208 Occ=0.000000D+00 E= 1.191150D+00
MO Center= -4.7D-01, -4.9D-01, -1.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 14.631320 6 C s 126 -12.159865 5 C s
213 11.503205 8 C s 242 -11.421895 9 C s
184 -10.742820 7 C s 271 9.413209 10 C s
157 -6.456821 6 C py 186 6.157007 7 C py
188 -6.037045 7 C s 214 -4.979555 8 C px
Vector 209 Occ=0.000000D+00 E= 1.198129D+00
MO Center= 3.4D-01, -9.5D-01, -3.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 22.634567 9 C s 155 -20.576565 6 C s
184 17.820301 7 C s 271 -15.654770 10 C s
213 -12.799685 8 C s 126 9.845243 5 C s
127 8.662743 5 C px 272 -8.702893 10 C px
243 -7.771813 9 C px 304 7.567149 11 C s
Vector 210 Occ=0.000000D+00 E= 1.201621D+00
MO Center= 7.5D-01, -2.5D-01, 1.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.956764 8 C s 271 -5.230112 10 C s
184 3.741434 7 C s 156 -3.699986 6 C px
238 -3.268370 9 C s 215 -3.214346 8 C py
243 -3.162563 9 C px 242 3.039509 9 C s
450 -2.495851 21 H s 39 -2.303574 2 C s
Vector 211 Occ=0.000000D+00 E= 1.209291D+00
MO Center= 3.7D-02, -2.5D-01, -8.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 11.659775 9 C s 155 -10.415852 6 C s
272 -6.555084 10 C px 271 6.470306 10 C s
128 5.367633 5 C py 304 5.064412 11 C s
39 4.688436 2 C s 14 4.300725 1 C s
43 -3.962173 2 C s 333 -3.834758 12 O s
Vector 212 Occ=0.000000D+00 E= 1.222394D+00
MO Center= -1.5D+00, 7.4D-01, -2.5D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.121395 1 C s 43 -12.912603 2 C s
217 8.465432 8 C s 184 5.880799 7 C s
271 -5.721039 10 C s 159 -4.533089 6 C s
39 4.423451 2 C s 68 -4.383408 3 O s
128 -4.384879 5 C py 126 4.342988 5 C s
Vector 213 Occ=0.000000D+00 E= 1.227990D+00
MO Center= 6.1D-01, 4.9D-01, 1.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 25.315680 5 C s 213 -24.664048 8 C s
184 19.818421 7 C s 273 -11.277137 10 C py
242 10.343629 9 C s 271 -10.145117 10 C s
214 9.031907 8 C px 186 -8.788400 7 C py
244 8.435154 9 C py 155 -7.406916 6 C s
Vector 214 Occ=0.000000D+00 E= 1.237232D+00
MO Center= -9.5D-01, 8.2D-01, 9.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 17.605323 5 C s 213 -13.706129 8 C s
242 11.005526 9 C s 271 -9.164169 10 C s
14 8.505660 1 C s 155 -6.702190 6 C s
273 -6.459132 10 C py 184 6.009578 7 C s
127 5.877661 5 C px 300 -5.549371 11 C s
Vector 215 Occ=0.000000D+00 E= 1.238408D+00
MO Center= 1.8D-02, -1.7D-02, -1.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 22.633560 10 C s 184 -18.593240 7 C s
155 16.088875 6 C s 213 13.585326 8 C s
126 -11.867243 5 C s 242 -11.018990 9 C s
300 -8.353252 11 C s 214 -6.768920 8 C px
14 6.091950 1 C s 185 5.847608 7 C px
Vector 216 Occ=0.000000D+00 E= 1.253178D+00
MO Center= -2.2D-01, 3.2D-01, -1.4D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 17.323181 5 C s 273 -14.223186 10 C py
300 -12.037253 11 C s 155 -10.612082 6 C s
213 -9.006041 8 C s 127 8.809159 5 C px
184 8.119115 7 C s 242 7.886402 9 C s
271 -7.608844 10 C s 39 -7.419255 2 C s
Vector 217 Occ=0.000000D+00 E= 1.271671D+00
MO Center= -3.0D-01, 2.4D-02, 3.0D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.886377 8 C s 217 -5.872524 8 C s
126 4.825642 5 C s 159 4.580561 6 C s
450 -4.377929 21 H s 156 -3.849106 6 C px
128 -3.788597 5 C py 185 -3.197588 7 C px
10 -3.151661 1 C s 304 -3.137405 11 C s
Vector 218 Occ=0.000000D+00 E= 1.275049D+00
MO Center= 4.0D-01, 5.8D-01, 1.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 11.308662 7 C s 155 -7.993385 6 C s
271 -7.234594 10 C s 14 6.991795 1 C s
188 -6.383192 7 C s 10 6.060908 1 C s
156 -4.977605 6 C px 304 4.533544 11 C s
217 -4.391010 8 C s 126 -4.147661 5 C s
Vector 219 Occ=0.000000D+00 E= 1.288104D+00
MO Center= 3.0D-01, 4.9D-01, 9.1D-03, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.455376 1 C s 242 7.957290 9 C s
44 5.052511 2 C px 217 -5.027011 8 C s
43 -4.934899 2 C s 155 -4.860953 6 C s
215 4.797460 8 C py 185 -4.109459 7 C px
159 3.667336 6 C s 127 3.370177 5 C px
Vector 220 Occ=0.000000D+00 E= 1.299831D+00
MO Center= 8.6D-02, -3.6D-01, 9.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 14.566924 7 C s 304 -12.194121 11 C s
271 10.828322 10 C s 184 -8.852570 7 C s
277 -6.892158 10 C py 128 6.664727 5 C py
213 5.934889 8 C s 246 -5.753154 9 C s
219 -5.714015 8 C py 160 -5.592418 6 C px
Vector 221 Occ=0.000000D+00 E= 1.305975D+00
MO Center= 7.5D-01, 3.3D-01, 7.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 11.001981 5 C s 271 -10.309286 10 C s
39 -8.018001 2 C s 213 -7.927123 8 C s
215 7.173339 8 C py 244 6.909771 9 C py
242 6.433926 9 C s 272 5.606566 10 C px
185 -5.445811 7 C px 188 5.443532 7 C s
Vector 222 Occ=0.000000D+00 E= 1.320489D+00
MO Center= 6.5D-01, -5.0D-01, 1.3D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 18.764654 5 C s 271 -14.940334 10 C s
300 -14.871798 11 C s 242 9.626392 9 C s
217 -9.312929 8 C s 159 9.119646 6 C s
273 -7.639362 10 C py 14 -7.101983 1 C s
188 6.388532 7 C s 329 5.901280 12 O s
Vector 223 Occ=0.000000D+00 E= 1.326224D+00
MO Center= 6.0D-01, 4.8D-01, 2.3D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 16.711187 5 C s 271 -6.963353 10 C s
217 -6.609708 8 C s 128 -4.919791 5 C py
101 -4.675494 4 O s 10 -4.599865 1 C s
159 4.562227 6 C s 122 -3.844731 5 C s
329 -3.836309 12 O s 273 -3.668145 10 C py
Vector 224 Occ=0.000000D+00 E= 1.336488D+00
MO Center= 9.1D-01, 6.4D-01, 2.9D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.665849 6 C s 184 -10.565282 7 C s
213 8.076308 8 C s 43 -6.765155 2 C s
14 6.387920 1 C s 39 -5.183804 2 C s
127 -4.774566 5 C px 128 -4.522699 5 C py
186 4.004581 7 C py 157 -3.296899 6 C py
Vector 225 Occ=0.000000D+00 E= 1.340868D+00
MO Center= 7.8D-02, 3.3D-01, 2.0D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -18.632047 10 C s 126 17.621817 5 C s
184 15.897418 7 C s 127 15.676831 5 C px
155 -12.480738 6 C s 273 -12.450024 10 C py
213 -11.931521 8 C s 39 8.232699 2 C s
97 7.800627 4 O s 156 -7.377560 6 C px
Vector 226 Occ=0.000000D+00 E= 1.355767D+00
MO Center= -9.5D-01, 5.9D-01, -3.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 8.152453 10 C s 39 -5.221525 2 C s
304 -4.976529 11 C s 127 -4.165246 5 C px
131 -3.999897 5 C px 159 3.958415 6 C s
217 -3.797127 8 C s 126 -3.685256 5 C s
188 3.212887 7 C s 215 3.228604 8 C py
Vector 227 Occ=0.000000D+00 E= 1.359310D+00
MO Center= 9.8D-01, 5.4D-01, 1.6D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.235122 7 C s 188 -4.898605 7 C s
213 4.396535 8 C s 156 -4.358622 6 C px
304 4.297940 11 C s 242 -4.265293 9 C s
97 -3.884713 4 O s 217 -3.800271 8 C s
244 -3.730229 9 C py 128 -2.879038 5 C py
Vector 228 Occ=0.000000D+00 E= 1.366815D+00
MO Center= 1.2D+00, 5.1D-01, 3.2D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 11.585479 8 C s 242 -11.540464 9 C s
155 -7.181916 6 C s 14 -5.908749 1 C s
10 -5.172674 1 C s 43 4.838954 2 C s
244 -4.788230 9 C py 300 4.715489 11 C s
39 -4.455413 2 C s 101 3.950986 4 O s
Vector 229 Occ=0.000000D+00 E= 1.374525D+00
MO Center= 7.3D-01, 4.8D-01, 1.3D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 10.477903 10 C s 155 -6.573731 6 C s
300 -5.024341 11 C s 39 4.926893 2 C s
156 -4.470576 6 C px 185 -4.148247 7 C px
242 -3.655970 9 C s 217 -3.618599 8 C s
184 3.598224 7 C s 101 -3.203305 4 O s
Vector 230 Occ=0.000000D+00 E= 1.385246D+00
MO Center= 7.7D-01, 7.6D-02, 1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 10.538907 7 C s 215 10.021476 8 C py
185 -9.746537 7 C px 213 -9.794374 8 C s
156 -9.464840 6 C px 244 8.367016 9 C py
273 -8.329145 10 C py 242 8.089809 9 C s
217 -7.602401 8 C s 159 6.682315 6 C s
Vector 231 Occ=0.000000D+00 E= 1.401546D+00
MO Center= 4.2D-01, 1.9D-01, 1.3D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 19.609096 10 C s 242 -14.749475 9 C s
155 -12.767049 6 C s 126 7.728790 5 C s
217 -6.743559 8 C s 243 6.504107 9 C px
273 6.421618 10 C py 101 -5.461639 4 O s
128 5.334841 5 C py 188 -5.290646 7 C s
Vector 232 Occ=0.000000D+00 E= 1.410135D+00
MO Center= 1.3D-01, -1.3D-02, 1.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.149866 7 C s 39 -7.320017 2 C s
128 -4.640746 5 C py 188 -4.166161 7 C s
272 4.166529 10 C px 271 4.042671 10 C s
14 4.014503 1 C s 248 3.564495 9 C py
180 -3.264095 7 C s 97 -3.185214 4 O s
Vector 233 Occ=0.000000D+00 E= 1.417867D+00
MO Center= -5.2D-01, 9.3D-01, -3.3D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 12.716265 8 C s 155 11.792147 6 C s
242 -11.470285 9 C s 39 8.864429 2 C s
184 -6.384929 7 C s 186 6.286247 7 C py
128 -6.030202 5 C py 272 5.774799 10 C px
43 -5.112767 2 C s 157 -5.129129 6 C py
Vector 234 Occ=0.000000D+00 E= 1.425266D+00
MO Center= 1.1D-01, -1.0D-02, 5.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 13.080250 8 C s 126 11.830195 5 C s
242 -11.234919 9 C s 184 -10.585462 7 C s
214 -5.567864 8 C px 39 -3.648141 2 C s
272 3.641973 10 C px 273 -3.541627 10 C py
127 3.410065 5 C px 186 3.401270 7 C py
Vector 235 Occ=0.000000D+00 E= 1.431631D+00
MO Center= -1.4D+00, 7.2D-01, 3.6D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 6.283724 10 C s 272 6.090226 10 C px
10 -5.709816 1 C s 213 -5.642958 8 C s
14 -5.229889 1 C s 126 -3.704919 5 C s
243 3.690951 9 C px 358 -3.441877 13 O s
301 -3.147941 11 C px 6 3.132216 1 C s
Vector 236 Occ=0.000000D+00 E= 1.434319D+00
MO Center= -1.4D+00, 4.9D-01, 2.0D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 10.067262 8 C s 184 -8.912894 7 C s
271 -7.326078 10 C s 273 -5.819158 10 C py
217 -5.488974 8 C s 127 5.034903 5 C px
128 -4.680990 5 C py 97 4.285746 4 O s
186 4.110347 7 C py 215 4.068316 8 C py
Vector 237 Occ=0.000000D+00 E= 1.443540D+00
MO Center= 7.3D-01, 4.5D-01, 1.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.384771 6 C s 184 -7.239140 7 C s
242 -6.084044 9 C s 218 -5.843030 8 C px
185 5.495930 7 C px 43 -5.421700 2 C s
156 5.394342 6 C px 14 4.293640 1 C s
213 -3.888136 8 C s 217 3.803427 8 C s
Vector 238 Occ=0.000000D+00 E= 1.451915D+00
MO Center= -5.1D-01, 2.7D-01, 1.8D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 11.732601 8 C s 242 -9.900807 9 C s
39 -8.502950 2 C s 43 -7.995007 2 C s
14 7.915394 1 C s 300 -7.518555 11 C s
271 7.176432 10 C s 159 -6.649391 6 C s
213 6.581359 8 C s 272 6.457339 10 C px
Vector 239 Occ=0.000000D+00 E= 1.457608D+00
MO Center= -1.1D+00, 6.8D-01, 7.2D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.266766 2 C s 39 7.220299 2 C s
242 -7.199695 9 C s 14 -5.930779 1 C s
300 -5.781855 11 C s 272 5.651283 10 C px
10 -4.949557 1 C s 127 4.366473 5 C px
128 -3.709823 5 C py 68 3.543136 3 O s
Vector 240 Occ=0.000000D+00 E= 1.469269D+00
MO Center= -1.6D+00, 7.8D-01, -8.9D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 6.571902 10 C s 68 6.395165 3 O s
40 -4.414080 2 C px 6 -4.248820 1 C s
304 3.930133 11 C s 10 3.771914 1 C s
215 -3.782052 8 C py 126 3.689302 5 C s
242 -3.695029 9 C s 29 -3.463846 1 C dzz
Vector 241 Occ=0.000000D+00 E= 1.482707D+00
MO Center= 2.4D-01, 3.6D-01, 1.8D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -7.486894 9 C s 128 7.234115 5 C py
271 6.803426 10 C s 184 6.100368 7 C s
39 5.973179 2 C s 126 5.722551 5 C s
215 -5.297031 8 C py 156 4.727355 6 C px
157 4.507696 6 C py 185 4.330631 7 C px
Vector 242 Occ=0.000000D+00 E= 1.517024D+00
MO Center= 4.4D-01, 6.0D-01, 2.4D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 28.275048 5 C s 271 -24.792229 10 C s
155 -22.763837 6 C s 242 14.079629 9 C s
184 11.951920 7 C s 213 -9.980388 8 C s
304 -9.054798 11 C s 159 8.560486 6 C s
188 8.507770 7 C s 190 -7.762025 7 C py
Vector 243 Occ=0.000000D+00 E= 1.520262D+00
MO Center= 4.5D-02, 9.1D-01, -1.6D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 17.241663 5 C s 271 -14.500776 10 C s
39 11.904013 2 C s 155 -11.752678 6 C s
300 11.520795 11 C s 14 -9.616505 1 C s
184 8.868333 7 C s 242 8.432917 9 C s
101 -7.672132 4 O s 43 6.255020 2 C s
Vector 244 Occ=0.000000D+00 E= 1.523673D+00
MO Center= 9.5D-01, 1.0D+00, 3.1D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 10.866519 7 C s 213 -9.940662 8 C s
155 -8.444120 6 C s 272 6.230560 10 C px
43 -5.983319 2 C s 126 5.267037 5 C s
128 -4.641206 5 C py 304 3.797466 11 C s
131 -3.763134 5 C px 14 3.409922 1 C s
Vector 245 Occ=0.000000D+00 E= 1.545017D+00
MO Center= 2.9D-01, -3.8D-01, 7.0D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 19.982768 5 C s 271 -12.708391 10 C s
300 9.790493 11 C s 273 -7.788338 10 C py
128 -7.441786 5 C py 362 -6.759042 13 O s
272 6.670316 10 C px 301 -5.509615 11 C px
329 5.460021 12 O s 242 5.170282 9 C s
Vector 246 Occ=0.000000D+00 E= 1.554145D+00
MO Center= -1.8D-01, -3.8D-02, -1.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 21.052016 5 C s 271 -19.210586 10 C s
242 16.594597 9 C s 155 -11.870266 6 C s
213 -11.826477 8 C s 127 11.030912 5 C px
273 -10.884688 10 C py 184 10.718557 7 C s
10 8.541761 1 C s 157 4.915995 6 C py
Vector 247 Occ=0.000000D+00 E= 1.560693D+00
MO Center= -8.8D-02, 7.5D-01, 5.0D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.646605 5 C s 188 9.537893 7 C s
271 -8.764292 10 C s 14 -8.319218 1 C s
272 8.188438 10 C px 304 -7.857095 11 C s
10 -7.641429 1 C s 39 7.337950 2 C s
184 -5.635406 7 C s 43 5.489857 2 C s
Vector 248 Occ=0.000000D+00 E= 1.564368D+00
MO Center= -1.2D+00, 3.4D-01, 3.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.057230 1 C s 217 10.437975 8 C s
155 10.225815 6 C s 43 -10.153583 2 C s
272 9.009066 10 C px 128 -8.263074 5 C py
160 -6.476336 6 C px 159 -6.213220 6 C s
131 4.377461 5 C px 243 4.319134 9 C px
Vector 249 Occ=0.000000D+00 E= 1.587623D+00
MO Center= 4.4D-01, -3.9D-01, 1.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 16.041599 9 C s 217 15.640078 8 C s
213 -11.518645 8 C s 159 -10.931686 6 C s
273 10.959876 10 C py 160 -9.755893 6 C px
184 8.923820 7 C s 14 -7.610642 1 C s
128 7.503146 5 C py 272 -7.192844 10 C px
Vector 250 Occ=0.000000D+00 E= 1.605606D+00
MO Center= -1.0D+00, 7.7D-02, 6.8D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 13.507729 10 C px 128 -11.851116 5 C py
126 10.942415 5 C s 14 -7.883285 1 C s
39 -7.876416 2 C s 242 -7.734519 9 C s
273 -7.498462 10 C py 271 -7.040950 10 C s
243 6.316262 9 C px 217 -6.246793 8 C s
Vector 251 Occ=0.000000D+00 E= 1.633141D+00
MO Center= -5.2D-01, -3.7D-01, -1.7D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 18.393863 6 C s 126 -14.824506 5 C s
184 -13.103011 7 C s 242 -12.796909 9 C s
213 10.931101 8 C s 271 8.710417 10 C s
127 -8.294801 5 C px 10 8.173461 1 C s
97 -7.686157 4 O s 272 6.543544 10 C px
Vector 252 Occ=0.000000D+00 E= 1.646264D+00
MO Center= 3.9D-01, -8.9D-01, -1.2D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 5.792637 10 C s 10 -5.241902 1 C s
300 -4.980770 11 C s 329 -3.211476 12 O s
213 3.153808 8 C s 101 3.010460 4 O s
242 -2.986123 9 C s 40 -2.936401 2 C px
14 2.820083 1 C s 97 2.749084 4 O s
Vector 253 Occ=0.000000D+00 E= 1.657362D+00
MO Center= 8.7D-01, -9.5D-01, -6.3D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 9.922975 10 C px 128 -8.135682 5 C py
271 8.110919 10 C s 242 -8.028469 9 C s
243 7.238405 9 C px 155 6.367390 6 C s
300 -5.376352 11 C s 126 -5.297266 5 C s
157 -4.950785 6 C py 97 -4.777760 4 O s
Vector 254 Occ=0.000000D+00 E= 1.675986D+00
MO Center= 5.8D-01, 4.1D-01, 1.6D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 11.992457 5 C s 271 -9.910085 10 C s
272 7.118722 10 C px 128 -5.121781 5 C py
302 5.001510 11 C py 39 3.849355 2 C s
10 -3.415146 1 C s 101 -3.250296 4 O s
242 -3.138815 9 C s 184 2.955776 7 C s
Vector 255 Occ=0.000000D+00 E= 1.693060D+00
MO Center= 7.5D-01, 5.1D-01, 2.6D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
273 7.562438 10 C py 126 -5.792345 5 C s
271 5.670902 10 C s 14 -5.436569 1 C s
128 5.244863 5 C py 43 5.126346 2 C s
127 -5.089392 5 C px 156 4.618026 6 C px
300 4.111968 11 C s 213 3.049300 8 C s
Vector 256 Occ=0.000000D+00 E= 1.712560D+00
MO Center= -9.9D-01, 4.3D-01, -6.6D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.905490 2 C s 101 -6.906650 4 O s
10 -5.551303 1 C s 126 5.426710 5 C s
304 -4.788094 11 C s 35 -4.750530 2 C s
6 4.615321 1 C s 188 4.385567 7 C s
127 -3.910137 5 C px 58 -3.743425 2 C dzz
Vector 257 Occ=0.000000D+00 E= 1.731394D+00
MO Center= -6.5D-01, 1.5D-01, 1.9D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 12.533605 5 C s 271 -9.123224 10 C s
217 6.869155 8 C s 184 6.833754 7 C s
155 -6.635455 6 C s 160 -6.124222 6 C px
242 5.711182 9 C s 39 5.510053 2 C s
188 5.007699 7 C s 213 -4.591411 8 C s
Vector 258 Occ=0.000000D+00 E= 1.770971D+00
MO Center= 6.6D-01, 6.0D-01, 2.1D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 -5.994059 5 C px 39 5.939035 2 C s
101 -4.853683 4 O s 273 4.871276 10 C py
97 -4.414948 4 O s 155 3.718459 6 C s
14 -3.612386 1 C s 43 3.505255 2 C s
300 3.047898 11 C s 98 -2.770620 4 O px
Vector 259 Occ=0.000000D+00 E= 1.784153D+00
MO Center= -6.4D-01, -1.7D-01, -1.0D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 4.137640 10 C s 43 -2.987995 2 C s
155 2.812410 6 C s 128 2.298070 5 C py
10 2.096650 1 C s 169 -2.007394 6 C dxx
213 1.943433 8 C s 101 -1.912847 4 O s
14 1.816704 1 C s 304 -1.734662 11 C s
Vector 260 Occ=0.000000D+00 E= 1.828055D+00
MO Center= -9.7D-01, 6.8D-01, -3.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 5.768847 9 C s 272 -4.871303 10 C px
271 -3.714077 10 C s 128 3.578978 5 C py
39 -2.933207 2 C s 126 2.930755 5 C s
243 -2.734478 9 C px 14 2.508189 1 C s
43 -2.463288 2 C s 301 2.462639 11 C px
Vector 261 Occ=0.000000D+00 E= 1.855327D+00
MO Center= -2.8D-01, -1.1D+00, -2.1D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.454915 5 C s 155 -4.955588 6 C s
128 4.898126 5 C py 217 4.193415 8 C s
157 3.360490 6 C py 39 3.038979 2 C s
159 -2.936763 6 C s 300 2.861102 11 C s
14 -2.562783 1 C s 362 -2.569765 13 O s
Vector 262 Occ=0.000000D+00 E= 1.891587D+00
MO Center= -5.6D-01, -3.0D-01, -2.5D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.353860 4 O s 217 5.346617 8 C s
126 -4.971391 5 C s 160 -3.955941 6 C px
271 3.914667 10 C s 450 -3.788879 21 H s
188 3.548240 7 C s 362 3.542997 13 O s
300 -3.357117 11 C s 43 -3.004450 2 C s
Vector 263 Occ=0.000000D+00 E= 1.926835D+00
MO Center= 1.5D+00, 1.9D-01, 2.4D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 7.261907 10 C px 126 6.503234 5 C s
128 -6.163010 5 C py 273 -4.777004 10 C py
271 -4.571560 10 C s 185 -4.267289 7 C px
156 -4.079748 6 C px 242 -4.041217 9 C s
243 3.901194 9 C px 213 3.683878 8 C s
Vector 264 Occ=0.000000D+00 E= 1.956197D+00
MO Center= 7.4D-01, -3.5D-01, -7.0D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 5.242947 9 C s 215 3.518272 8 C py
273 -3.256874 10 C py 185 -3.170920 7 C px
228 2.994491 8 C dxy 213 -2.493333 8 C s
155 -2.472749 6 C s 244 2.418901 9 C py
314 -2.354967 11 C dxx 317 -2.361802 11 C dyy
Vector 265 Occ=0.000000D+00 E= 1.983411D+00
MO Center= 1.3D+00, -6.0D-01, 1.1D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 8.372995 9 C s 213 -5.862743 8 C s
271 -5.578934 10 C s 257 5.477095 9 C dxy
286 4.151503 10 C dxy 273 -3.578838 10 C py
228 3.300464 8 C dxy 244 3.177295 9 C py
126 3.149629 5 C s 127 2.728240 5 C px
Vector 266 Occ=0.000000D+00 E= 2.025966D+00
MO Center= 1.4D+00, 1.4D+00, 4.5D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 13.073426 7 C s 155 -10.412787 6 C s
213 -9.990371 8 C s 242 8.038953 9 C s
199 -5.982686 7 C dxy 127 5.100973 5 C px
170 -5.117721 6 C dxy 214 5.109885 8 C px
272 -4.797315 10 C px 156 -4.630338 6 C px
Vector 267 Occ=0.000000D+00 E= 2.040014D+00
MO Center= 1.8D+00, -1.9D-01, 1.3D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 4.783403 8 C s 213 3.637441 8 C s
286 3.281822 10 C dxy 256 -2.809088 9 C dxx
159 -2.639170 6 C s 230 2.318447 8 C dyy
257 2.281436 9 C dxy 244 -2.189095 9 C py
160 -2.092583 6 C px 155 -1.922338 6 C s
Vector 268 Occ=0.000000D+00 E= 2.044411D+00
MO Center= -1.2D+00, 8.6D-01, -2.4D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.532342 6 C s 128 -5.039554 5 C py
242 -4.712314 9 C s 213 4.149536 8 C s
272 3.745304 10 C px 126 -3.597620 5 C s
157 -3.227504 6 C py 184 -3.097847 7 C s
217 -2.949611 8 C s 304 -2.960018 11 C s
Vector 269 Occ=0.000000D+00 E= 2.075553D+00
MO Center= -1.0D+00, -1.5D-01, -2.2D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 2.182413 10 C s 213 2.130376 8 C s
285 2.134489 10 C dxx 242 -1.835029 9 C s
143 -1.784082 5 C dyy 184 -1.738319 7 C s
362 -1.650599 13 O s 101 1.363837 4 O s
316 1.348644 11 C dxz 128 1.334181 5 C py
Vector 270 Occ=0.000000D+00 E= 2.093139D+00
MO Center= 3.6D-01, -5.9D-01, 1.5D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 8.514439 6 C s 213 7.433447 8 C s
184 -7.329000 7 C s 242 -7.025632 9 C s
300 6.002290 11 C s 127 -5.160834 5 C px
288 4.535313 10 C dyy 238 -4.478083 9 C s
272 4.439707 10 C px 285 4.403387 10 C dxx
Vector 271 Occ=0.000000D+00 E= 2.124428D+00
MO Center= -1.1D+00, 1.9D-01, -3.3D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 5.993631 8 C s 97 4.954556 4 O s
160 -4.045133 6 C px 101 3.855569 4 O s
10 -3.307076 1 C s 159 -3.271641 6 C s
188 2.729582 7 C s 54 2.644956 2 C dxy
127 2.431065 5 C px 131 2.428860 5 C px
Vector 272 Occ=0.000000D+00 E= 2.163563D+00
MO Center= -3.4D-01, -5.9D-01, 1.5D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
273 4.689824 10 C py 271 4.583281 10 C s
128 4.519392 5 C py 288 4.084793 10 C dyy
439 3.927738 20 H s 127 -3.731555 5 C px
259 -3.731782 9 C dyy 97 3.176134 4 O s
227 3.166445 8 C dxx 140 -3.115453 5 C dxx
Vector 273 Occ=0.000000D+00 E= 2.203954D+00
MO Center= 2.8D-01, -1.8D+00, -1.4D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 3.365646 11 C s 273 2.966022 10 C py
97 2.884455 4 O s 131 -2.413181 5 C px
127 -2.308130 5 C px 140 -2.160287 5 C dxx
40 -2.077649 2 C px 288 2.086544 10 C dyy
172 2.071720 6 C dyy 122 -1.993324 5 C s
Vector 274 Occ=0.000000D+00 E= 2.209617D+00
MO Center= 4.4D-01, 4.0D-01, 3.0D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 5.692634 6 C s 180 -5.543542 7 C s
409 -5.412554 17 H s 169 5.382282 6 C dxx
201 -5.047857 7 C dyy 419 4.871990 18 H s
172 4.719014 6 C dyy 97 4.471584 4 O s
126 4.274060 5 C s 257 -4.267003 9 C dxy
Vector 275 Occ=0.000000D+00 E= 2.272925D+00
MO Center= 8.4D-01, 3.8D-01, 3.4D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 10.327397 8 C dxx 429 -9.194559 19 H s
209 7.648726 8 C s 439 6.560047 20 H s
259 -6.203278 9 C dyy 201 -5.730624 7 C dyy
238 -5.536292 9 C s 419 5.225731 18 H s
180 -5.129191 7 C s 213 -4.822022 8 C s
Vector 276 Occ=0.000000D+00 E= 2.294195D+00
MO Center= -6.0D-02, 9.5D-03, 2.1D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
419 -6.812229 18 H s 201 6.534078 7 C dyy
227 -6.064370 8 C dxx 180 5.560734 7 C s
43 5.498255 2 C s 429 5.214172 19 H s
209 -4.723882 8 C s 14 -4.574920 1 C s
199 4.581172 7 C dxy 217 -4.350971 8 C s
Vector 277 Occ=0.000000D+00 E= 2.378202D+00
MO Center= 5.0D-01, -2.8D-01, 2.5D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 10.801760 6 C dxy 419 -9.884373 18 H s
184 -9.390121 7 C s 199 9.364917 7 C dxy
409 8.859615 17 H s 227 -8.513767 8 C dxx
429 8.293339 19 H s 201 7.733669 7 C dyy
213 7.298516 8 C s 257 -7.124970 9 C dxy
Vector 278 Occ=0.000000D+00 E= 2.397902D+00
MO Center= -3.8D-01, -1.4D+00, 9.0D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 11.669350 13 O s 449 -6.175552 21 H s
97 -4.839797 4 O s 360 4.777207 13 O py
242 4.509453 9 C s 271 3.577561 10 C s
213 -3.460024 8 C s 439 3.353572 20 H s
302 -3.130422 11 C py 333 -3.145452 12 O s
Vector 279 Occ=0.000000D+00 E= 2.455669D+00
MO Center= -4.3D-01, -2.7D-01, 1.5D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.327817 5 C s 213 -7.306932 8 C s
184 7.240594 7 C s 170 -6.532350 6 C dxy
199 -5.559801 7 C dxy 419 5.322820 18 H s
155 -5.214475 6 C s 257 5.135480 9 C dxy
429 -4.907105 19 H s 409 -4.862453 17 H s
Vector 280 Occ=0.000000D+00 E= 2.476626D+00
MO Center= -1.2D-01, -9.1D-01, 1.3D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 5.944983 9 C dxy 286 5.870541 10 C dxy
358 4.630343 13 O s 242 3.690884 9 C s
439 3.626168 20 H s 126 -3.332066 5 C s
14 3.222286 1 C s 97 2.637837 4 O s
301 2.613763 11 C px 98 2.510385 4 O px
Vector 281 Occ=0.000000D+00 E= 2.507901D+00
MO Center= -1.1D+00, 4.2D-01, -5.8D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.297588 4 O s 155 -8.859839 6 C s
358 7.173785 13 O s 127 6.481530 5 C px
170 -5.433049 6 C dxy 184 5.270641 7 C s
409 -5.239971 17 H s 242 5.097188 9 C s
273 -4.635441 10 C py 14 4.301415 1 C s
Vector 282 Occ=0.000000D+00 E= 2.586053D+00
MO Center= -5.2D-01, 2.0D-01, -6.7D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.053804 3 O s 329 5.563239 12 O s
242 4.695852 9 C s 213 -3.966175 8 C s
217 -3.858410 8 C s 227 3.625993 8 C dxx
184 3.406695 7 C s 238 -3.312456 9 C s
429 -3.215698 19 H s 155 -3.168074 6 C s
Vector 283 Occ=0.000000D+00 E= 2.617271D+00
MO Center= 1.5D-03, -8.7D-01, -5.4D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 8.635799 12 O s 68 -7.290935 3 O s
43 -4.903187 2 C s 126 4.257317 5 C s
14 3.911361 1 C s 213 -3.852171 8 C s
227 3.647975 8 C dxx 302 3.646043 11 C py
439 3.540692 20 H s 97 -3.377223 4 O s
Vector 284 Occ=0.000000D+00 E= 2.634336D+00
MO Center= -1.3D+00, 6.3D-01, -1.9D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.215284 3 O s 14 3.160268 1 C s
155 3.174641 6 C s 358 -3.152927 13 O s
170 2.817100 6 C dxy 272 2.764976 10 C px
141 2.739867 5 C dxy 242 -2.590748 9 C s
140 2.557581 5 C dxx 409 2.386932 17 H s
Vector 285 Occ=0.000000D+00 E= 2.662962D+00
MO Center= 5.4D-01, -1.0D+00, -3.9D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 6.310975 12 O s 126 4.403088 5 C s
314 -3.557963 11 C dxx 140 -3.258543 5 C dxx
217 3.107044 8 C s 296 -3.085394 11 C s
331 2.848609 12 O py 159 -2.481775 6 C s
301 -2.434852 11 C px 122 -2.361462 5 C s
Vector 286 Occ=0.000000D+00 E= 2.684539D+00
MO Center= 1.4D+00, -2.1D-01, 1.3D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.369590 1 C s 217 -2.300219 8 C s
329 -2.256345 12 O s 314 2.126094 11 C dxx
286 1.936389 10 C dxy 126 -1.915936 5 C s
44 1.786109 2 C px 257 1.644790 9 C dxy
302 -1.600174 11 C py 429 -1.576101 19 H s
Vector 287 Occ=0.000000D+00 E= 2.707767D+00
MO Center= -3.8D-01, -1.1D+00, 7.0D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 4.299644 11 C s 450 4.158172 21 H s
315 -4.054713 11 C dxy 362 -3.705618 13 O s
188 -3.515844 7 C s 449 -2.783987 21 H s
68 2.505637 3 O s 217 -2.204227 8 C s
285 -2.111902 10 C dxx 141 2.056096 5 C dxy
Vector 288 Occ=0.000000D+00 E= 2.777133D+00
MO Center= -2.5D+00, 2.6D-01, 1.2D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 2.917511 8 C s 358 -2.794658 13 O s
379 -2.768713 14 H s 304 -2.590554 11 C s
188 2.462193 7 C s 362 2.445130 13 O s
131 2.404056 5 C px 130 -2.036999 5 C s
389 1.968405 15 H s 160 -1.876659 6 C px
Vector 289 Occ=0.000000D+00 E= 2.825518D+00
MO Center= 1.9D+00, 1.0D+00, 3.5D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 1.735018 8 C s 183 -1.161836 7 C pz
159 -1.144128 6 C s 160 -1.140526 6 C px
39 -1.046049 2 C s 179 0.867400 7 C pz
241 0.859036 9 C pz 161 -0.738768 6 C py
189 -0.716395 7 C px 131 0.680144 5 C px
Vector 290 Occ=0.000000D+00 E= 2.835304D+00
MO Center= -7.1D-01, 7.1D-01, -1.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.766913 8 C s 159 -4.679538 6 C s
14 3.921547 1 C s 160 -3.740751 6 C px
131 3.355697 5 C px 43 -3.014828 2 C s
97 -3.001362 4 O s 189 -2.757308 7 C px
399 -2.769625 16 H s 190 2.482099 7 C py
Vector 291 Occ=0.000000D+00 E= 2.845134D+00
MO Center= 1.9D-01, 8.0D-01, 5.7D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 5.987611 8 C s 159 -4.139355 6 C s
43 -3.460559 2 C s 160 -3.059336 6 C px
189 -2.564273 7 C px 399 -2.435931 16 H s
190 2.256783 7 C py 14 2.020487 1 C s
213 1.912151 8 C s 161 -1.882661 6 C py
Vector 292 Occ=0.000000D+00 E= 2.864029D+00
MO Center= 2.9D-01, -5.0D-01, 1.9D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 3.680389 8 C s 43 -3.199044 2 C s
14 2.929888 1 C s 358 2.917287 13 O s
450 -2.450748 21 H s 155 2.221032 6 C s
188 2.218939 7 C s 429 2.132606 19 H s
273 -2.032121 10 C py 304 -1.989566 11 C s
Vector 293 Occ=0.000000D+00 E= 2.871217D+00
MO Center= 1.6D+00, 8.8D-01, 2.8D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 4.527456 8 C s 188 4.432413 7 C s
97 -3.603394 4 O s 271 3.380694 10 C s
429 3.151934 19 H s 304 -3.122462 11 C s
127 -2.887343 5 C px 419 2.646196 18 H s
409 2.455913 17 H s 160 -2.272456 6 C px
Vector 294 Occ=0.000000D+00 E= 2.898186D+00
MO Center= -8.2D-02, -5.6D-01, 1.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
450 -2.502138 21 H s 101 -2.390324 4 O s
39 2.378152 2 C s 126 1.937444 5 C s
14 1.765027 1 C s 358 1.772195 13 O s
217 1.626178 8 C s 188 1.606414 7 C s
399 1.556432 16 H s 317 -1.348702 11 C dyy
Vector 295 Occ=0.000000D+00 E= 2.913722D+00
MO Center= -1.0D+00, 4.8D-01, -2.2D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
450 2.357089 21 H s 188 -1.999465 7 C s
217 -1.701250 8 C s 304 1.619376 11 C s
97 1.544660 4 O s 271 -1.515243 10 C s
43 1.501003 2 C s 160 1.467092 6 C px
103 1.335568 4 O py 126 1.290299 5 C s
Vector 296 Occ=0.000000D+00 E= 2.931530D+00
MO Center= 2.1D-01, -4.5D-01, -9.6D-03, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 5.270242 8 C s 160 -3.306493 6 C px
188 2.846295 7 C s 155 2.718026 6 C s
14 2.461208 1 C s 101 2.445499 4 O s
159 -2.439585 6 C s 131 2.243581 5 C px
304 -2.192327 11 C s 39 -2.148120 2 C s
Vector 297 Occ=0.000000D+00 E= 2.975497D+00
MO Center= -1.3D+00, 3.6D-01, -1.5D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.653549 1 C s 43 -5.525830 2 C s
97 -2.953300 4 O s 39 2.532876 2 C s
44 2.304781 2 C px 68 -2.223544 3 O s
389 2.058223 15 H s 399 2.007588 16 H s
6 -1.808284 1 C s 188 -1.443469 7 C s
Vector 298 Occ=0.000000D+00 E= 2.989255D+00
MO Center= -3.0D-01, 3.0D-01, 2.2D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.019126 2 C s 14 -6.281180 1 C s
131 2.372603 5 C px 184 -2.314870 7 C s
419 -2.275193 18 H s 68 2.200155 3 O s
188 1.717327 7 C s 213 1.685595 8 C s
429 1.609555 19 H s 130 -1.598616 5 C s
Vector 299 Occ=0.000000D+00 E= 3.001544D+00
MO Center= 1.4D+00, 5.7D-01, 2.8D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 5.180096 10 C s 126 -4.244667 5 C s
273 3.235076 10 C py 127 -3.135072 5 C px
429 -2.787730 19 H s 409 2.707317 17 H s
419 2.637952 18 H s 439 -2.448628 20 H s
156 2.362912 6 C px 244 -2.252914 9 C py
Vector 300 Occ=0.000000D+00 E= 3.065897D+00
MO Center= 1.4D+00, 7.1D-01, 2.9D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 3.739488 9 C s 155 3.519668 6 C s
97 2.896787 4 O s 244 2.870610 9 C py
409 2.727200 17 H s 184 -2.445653 7 C s
273 -2.344768 10 C py 271 -2.149124 10 C s
157 -2.126777 6 C py 213 -1.997927 8 C s
Vector 301 Occ=0.000000D+00 E= 3.087726D+00
MO Center= -3.8D-01, 6.2D-01, 6.3D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.247104 5 C s 217 4.723762 8 C s
155 -4.400882 6 C s 97 4.341020 4 O s
68 -4.020333 3 O s 184 3.594163 7 C s
10 -3.215019 1 C s 188 3.064802 7 C s
101 -3.017126 4 O s 160 -2.901431 6 C px
Vector 302 Occ=0.000000D+00 E= 3.091846D+00
MO Center= 1.1D+00, 4.3D-01, 2.8D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 4.804799 9 C s 155 3.915903 6 C s
217 -3.686364 8 C s 439 3.576141 20 H s
213 -3.379682 8 C s 409 2.830556 17 H s
244 2.785780 9 C py 157 -2.677760 6 C py
429 -2.597666 19 H s 159 2.512061 6 C s
Vector 303 Occ=0.000000D+00 E= 3.131493D+00
MO Center= -1.2D+00, 9.4D-01, -2.1D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.013963 3 O s 72 -3.454115 3 O s
10 -3.007829 1 C s 389 2.759028 15 H s
379 2.740993 14 H s 43 2.572409 2 C s
217 2.033517 8 C s 39 1.904374 2 C s
184 1.538566 7 C s 242 1.510259 9 C s
Vector 304 Occ=0.000000D+00 E= 3.138467D+00
MO Center= 1.1D-01, 7.2D-01, 8.1D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -2.510822 4 O s 39 2.332027 2 C s
131 1.786376 5 C px 43 1.699673 2 C s
68 -1.696245 3 O s 155 1.613962 6 C s
379 -1.460187 14 H s 101 -1.367886 4 O s
72 1.273712 3 O s 127 -1.208001 5 C px
Vector 305 Occ=0.000000D+00 E= 3.156386D+00
MO Center= -2.7D+00, 6.2D-01, -5.4D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
389 2.501124 15 H s 155 1.386770 6 C s
213 1.315430 8 C s 379 -1.113980 14 H s
27 -1.063416 1 C dyy 10 -1.024154 1 C s
39 -1.008500 2 C s 68 -0.974087 3 O s
126 0.916290 5 C s 128 -0.912566 5 C py
Vector 306 Occ=0.000000D+00 E= 3.163974D+00
MO Center= 4.0D-01, 3.9D-01, 2.1D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.806129 5 C s 97 6.065153 4 O s
242 5.518873 9 C s 155 -5.407382 6 C s
213 -4.660786 8 C s 271 -3.918637 10 C s
184 3.784517 7 C s 127 2.710104 5 C px
68 -2.593928 3 O s 101 -2.543665 4 O s
Vector 307 Occ=0.000000D+00 E= 3.175104D+00
MO Center= 1.3D+00, 5.5D-01, 2.6D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.074894 5 C s 273 -1.275306 10 C py
68 -1.252007 3 O s 43 -1.189293 2 C s
127 1.159519 5 C px 131 -1.150632 5 C px
155 -1.126211 6 C s 10 1.097287 1 C s
101 -1.092515 4 O s 213 -1.039585 8 C s
Vector 308 Occ=0.000000D+00 E= 3.184790D+00
MO Center= -5.0D-01, 7.4D-01, -1.3D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.140373 2 C s 68 3.748635 3 O s
10 3.318969 1 C s 39 2.612973 2 C s
127 2.305311 5 C px 358 2.213921 13 O s
379 -2.112803 14 H s 97 1.999687 4 O s
14 -1.987722 1 C s 40 1.950186 2 C px
Vector 309 Occ=0.000000D+00 E= 3.217802D+00
MO Center= 5.5D-01, -1.5D+00, -1.4D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 7.434597 12 O s 358 -4.521020 13 O s
272 2.539895 10 C px 362 2.388708 13 O s
333 -2.268751 12 O s 97 -2.212939 4 O s
126 2.210987 5 C s 305 2.161610 11 C px
348 -2.128548 12 O dzz 343 -1.985412 12 O dxx
Vector 310 Occ=0.000000D+00 E= 3.234757D+00
MO Center= -1.9D+00, 6.7D-01, -1.9D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.954887 3 O s 126 -3.211850 5 C s
329 -2.481409 12 O s 217 -2.392196 8 C s
10 -2.041215 1 C s 399 1.933913 16 H s
213 -1.906177 8 C s 159 1.501821 6 C s
160 1.466559 6 C px 40 -1.432473 2 C px
Vector 311 Occ=0.000000D+00 E= 3.251259D+00
MO Center= -3.9D-02, 4.7D-01, 2.5D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.408397 5 C s 97 5.333273 4 O s
127 4.203636 5 C px 184 3.587330 7 C s
271 -3.412491 10 C s 155 -3.285323 6 C s
68 3.142183 3 O s 101 -2.956419 4 O s
156 -2.471699 6 C px 409 -2.365568 17 H s
Vector 312 Occ=0.000000D+00 E= 3.284140D+00
MO Center= 1.2D+00, 5.5D-01, 2.1D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.773408 4 O s 127 2.455784 5 C px
43 2.095990 2 C s 213 -2.059394 8 C s
329 1.868461 12 O s 155 -1.855966 6 C s
271 -1.843741 10 C s 40 1.722341 2 C px
101 -1.586418 4 O s 14 -1.569754 1 C s
Vector 313 Occ=0.000000D+00 E= 3.286852D+00
MO Center= -2.7D-02, -6.6D-01, 1.5D-03, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 4.111164 8 C s 329 3.990756 12 O s
358 3.217436 13 O s 155 3.180828 6 C s
242 -3.075263 9 C s 184 -3.020685 7 C s
140 2.491282 5 C dxx 304 2.478498 11 C s
439 -2.342666 20 H s 362 -2.270958 13 O s
Vector 314 Occ=0.000000D+00 E= 3.298076D+00
MO Center= 6.0D-01, 1.9D-02, 1.6D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.810291 6 C s 126 1.973805 5 C s
358 1.553670 13 O s 101 -1.526770 4 O s
419 -1.454618 18 H s 286 -1.316993 10 C dxy
257 -1.247404 9 C dxy 429 1.247696 19 H s
242 -1.235850 9 C s 300 -1.219629 11 C s
Vector 315 Occ=0.000000D+00 E= 3.315310D+00
MO Center= 1.2D+00, 5.4D-01, 1.7D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.381151 6 C s 184 -3.722281 7 C s
68 -3.154823 3 O s 358 2.500450 13 O s
300 -2.439931 11 C s 43 -2.399239 2 C s
14 2.221906 1 C s 97 -2.031839 4 O s
271 1.895068 10 C s 429 1.889909 19 H s
Vector 316 Occ=0.000000D+00 E= 3.329616D+00
MO Center= 1.0D+00, -1.4D-01, 1.8D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.622527 5 C s 273 -3.215632 10 C py
43 -3.074668 2 C s 128 -2.592862 5 C py
217 -2.545421 8 C s 131 -2.488861 5 C px
300 -2.412719 11 C s 39 -2.285062 2 C s
155 2.272948 6 C s 159 1.960851 6 C s
Vector 317 Occ=0.000000D+00 E= 3.340770D+00
MO Center= 8.6D-01, -2.4D-01, 1.5D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 2.858262 8 C s 217 -2.824361 8 C s
126 -2.293492 5 C s 14 2.148301 1 C s
329 -1.771298 12 O s 127 1.599636 5 C px
272 -1.558297 10 C px 419 -1.564820 18 H s
362 1.491242 13 O s 189 1.478655 7 C px
Vector 318 Occ=0.000000D+00 E= 3.347402D+00
MO Center= 7.1D-03, 2.8D-01, 2.1D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.611055 5 C s 273 -3.122828 10 C py
272 3.039413 10 C px 128 -2.275897 5 C py
188 1.858379 7 C s 184 -1.837784 7 C s
301 -1.661455 11 C px 213 -1.599245 8 C s
127 1.568205 5 C px 358 -1.535780 13 O s
Vector 319 Occ=0.000000D+00 E= 3.363288D+00
MO Center= 4.6D-01, 2.9D-01, 9.9D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.661543 9 C s 271 -3.449262 10 C s
243 -2.805186 9 C px 126 -2.791190 5 C s
184 2.777467 7 C s 272 -2.747098 10 C px
429 -2.604353 19 H s 217 -2.520669 8 C s
214 2.240709 8 C px 157 -1.589332 6 C py
Vector 320 Occ=0.000000D+00 E= 3.377442D+00
MO Center= 4.2D-01, -5.7D-01, 4.4D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.933642 5 C s 213 -3.257510 8 C s
272 2.538530 10 C px 157 2.124452 6 C py
409 -1.938888 17 H s 39 -1.818107 2 C s
329 -1.825071 12 O s 101 1.644528 4 O s
419 1.629885 18 H s 242 -1.612285 9 C s
Vector 321 Occ=0.000000D+00 E= 3.406664D+00
MO Center= 1.2D+00, 2.8D-01, 2.1D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.092395 6 C s 242 -6.216928 9 C s
271 -5.556445 10 C s 128 -4.270673 5 C py
272 3.733111 10 C px 213 3.476776 8 C s
157 -2.993155 6 C py 358 -2.507937 13 O s
419 -2.141562 18 H s 329 2.078825 12 O s
Vector 322 Occ=0.000000D+00 E= 3.409314D+00
MO Center= 5.4D-01, 6.4D-01, 2.0D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -4.275657 6 C s 126 4.064414 5 C s
304 3.440332 11 C s 127 2.882106 5 C px
184 2.863119 7 C s 271 -2.637854 10 C s
190 2.296477 7 C py 188 -1.986264 7 C s
273 -1.925258 10 C py 159 -1.912045 6 C s
Vector 323 Occ=0.000000D+00 E= 3.428787D+00
MO Center= 6.3D-01, 3.2D-01, 1.4D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 4.404301 13 O s 329 -3.556073 12 O s
155 2.943060 6 C s 244 2.857277 9 C py
131 -2.279978 5 C px 243 -2.048579 9 C px
218 2.037275 8 C px 214 2.022046 8 C px
242 2.009952 9 C s 301 1.926018 11 C px
Vector 324 Occ=0.000000D+00 E= 3.438034D+00
MO Center= 9.5D-01, 6.5D-01, 2.4D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 5.072023 10 C s 273 2.887815 10 C py
127 -2.140202 5 C px 217 1.926050 8 C s
128 1.770056 5 C py 126 -1.673240 5 C s
419 1.668898 18 H s 101 -1.622950 4 O s
161 -1.596906 6 C py 440 -1.589944 20 H s
Vector 325 Occ=0.000000D+00 E= 3.452547D+00
MO Center= 2.9D-01, -6.8D-02, 1.1D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.696355 7 C s 213 -6.178623 8 C s
126 5.903718 5 C s 300 4.309186 11 C s
159 -3.730110 6 C s 217 3.605381 8 C s
409 -3.545035 17 H s 358 3.423828 13 O s
140 -2.790030 5 C dxx 271 -2.690188 10 C s
Vector 326 Occ=0.000000D+00 E= 3.466614D+00
MO Center= 6.7D-01, 1.9D-02, 1.1D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -3.056501 9 C s 10 2.969309 1 C s
126 2.428132 5 C s 127 2.402813 5 C px
156 -2.337919 6 C px 271 -2.178051 10 C s
272 1.947035 10 C px 213 1.933524 8 C s
97 1.804252 4 O s 40 1.747625 2 C px
Vector 327 Occ=0.000000D+00 E= 3.468545D+00
MO Center= 9.4D-01, 1.1D-01, 1.3D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.921647 7 C s 68 2.423500 3 O s
213 -2.292765 8 C s 217 2.149275 8 C s
409 -2.037358 17 H s 273 1.860871 10 C py
300 1.807387 11 C s 160 -1.776488 6 C px
186 -1.723858 7 C py 156 -1.649439 6 C px
Vector 328 Occ=0.000000D+00 E= 3.485718D+00
MO Center= -2.3D+00, 8.5D-01, -8.6D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.051070 1 C s 126 -4.892914 5 C s
39 -3.671841 2 C s 11 3.615024 1 C px
68 3.116499 3 O s 40 2.909829 2 C px
271 2.528897 10 C s 156 2.341781 6 C px
7 1.853178 1 C px 35 -1.822610 2 C s
Vector 329 Occ=0.000000D+00 E= 3.502580D+00
MO Center= 2.2D-01, 5.7D-01, 1.3D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.216143 5 C s 242 -4.723475 9 C s
213 3.974000 8 C s 68 -2.912258 3 O s
272 2.510736 10 C px 227 -2.172363 8 C dxx
301 -2.043347 11 C px 155 -2.009318 6 C s
39 1.975433 2 C s 419 -1.966921 18 H s
Vector 330 Occ=0.000000D+00 E= 3.505463D+00
MO Center= 3.9D-01, 6.9D-01, 1.6D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.312587 1 C s 155 3.283680 6 C s
39 -2.674008 2 C s 14 1.925910 1 C s
271 -1.918836 10 C s 128 -1.816716 5 C py
11 1.724428 1 C px 156 -1.570340 6 C px
126 -1.494458 5 C s 40 1.351145 2 C px
Vector 331 Occ=0.000000D+00 E= 3.537514D+00
MO Center= -5.6D-01, 4.2D-01, -7.4D-03, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
273 3.210960 10 C py 358 2.777288 13 O s
127 -2.360592 5 C px 217 -2.273384 8 C s
155 -2.009117 6 C s 131 -1.952928 5 C px
300 1.917090 11 C s 160 1.811266 6 C px
159 1.752291 6 C s 213 1.740604 8 C s
Vector 332 Occ=0.000000D+00 E= 3.547581D+00
MO Center= 2.4D-01, 9.2D-02, 1.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.776758 7 C s 242 7.836026 9 C s
155 -7.430730 6 C s 213 -6.593364 8 C s
271 -4.930772 10 C s 304 4.875455 11 C s
300 4.464930 11 C s 272 -3.903074 10 C px
214 3.290417 8 C px 188 -3.210653 7 C s
Vector 333 Occ=0.000000D+00 E= 3.565473D+00
MO Center= -5.7D-01, 7.0D-01, 9.4D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 3.985770 10 C px 126 3.726605 5 C s
300 3.632379 11 C s 127 -3.423993 5 C px
217 3.174469 8 C s 101 -2.553541 4 O s
128 -2.254319 5 C py 97 -1.915614 4 O s
155 1.907572 6 C s 159 -1.903414 6 C s
Vector 334 Occ=0.000000D+00 E= 3.567320D+00
MO Center= 9.9D-01, 4.0D-01, 2.1D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.823244 4 O s 300 -3.497092 11 C s
184 -3.436324 7 C s 273 -3.295594 10 C py
127 3.194477 5 C px 14 3.116761 1 C s
358 -2.240651 13 O s 10 2.176135 1 C s
272 -2.083618 10 C px 186 2.063816 7 C py
Vector 335 Occ=0.000000D+00 E= 3.586350D+00
MO Center= -3.2D-01, 4.9D-01, 3.3D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.804783 4 O s 213 2.045980 8 C s
68 -1.972672 3 O s 217 1.878848 8 C s
39 -1.657121 2 C s 42 -1.617424 2 C pz
379 -1.538840 14 H s 300 1.526836 11 C s
273 1.514799 10 C py 131 1.442800 5 C px
Vector 336 Occ=0.000000D+00 E= 3.592263D+00
MO Center= 9.9D-01, 7.1D-01, 2.1D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.739267 3 O s 97 -2.615163 4 O s
155 2.436891 6 C s 184 -2.214280 7 C s
101 -1.738093 4 O s 242 -1.723679 9 C s
126 1.560756 5 C s 42 1.530937 2 C pz
301 -1.530853 11 C px 273 -1.490233 10 C py
Vector 337 Occ=0.000000D+00 E= 3.598844D+00
MO Center= -1.0D+00, 4.5D-01, 5.0D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 2.378752 8 C s 379 2.100755 14 H s
9 -1.762756 1 C pz 271 -1.686968 10 C s
14 1.624127 1 C s 126 -1.587583 5 C s
43 -1.563595 2 C s 184 -1.480866 7 C s
244 -1.389309 9 C py 389 -1.329687 15 H s
Vector 338 Occ=0.000000D+00 E= 3.611832D+00
MO Center= -5.3D-01, 4.4D-01, 8.4D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 4.412346 11 C s 271 -3.630118 10 C s
273 2.687117 10 C py 126 -2.039717 5 C s
43 1.588628 2 C s 389 1.585202 15 H s
128 -1.559456 5 C py 170 1.556076 6 C dxy
302 1.562773 11 C py 14 -1.517588 1 C s
Vector 339 Occ=0.000000D+00 E= 3.619615D+00
MO Center= -5.6D-01, 1.2D-01, 4.7D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.071838 5 C s 300 -3.835239 11 C s
273 -3.281751 10 C py 184 2.446080 7 C s
379 -2.164001 14 H s 409 -2.133367 17 H s
43 -2.100172 2 C s 14 1.814947 1 C s
329 1.816551 12 O s 301 -1.775747 11 C px
Vector 340 Occ=0.000000D+00 E= 3.635292D+00
MO Center= -1.6D+00, 4.7D-01, -2.4D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.335879 4 O s 126 -3.745595 5 C s
272 -3.389737 10 C px 399 2.918727 16 H s
213 2.653553 8 C s 358 2.322473 13 O s
184 -2.083805 7 C s 68 1.999438 3 O s
242 1.871801 9 C s 8 -1.817922 1 C py
Vector 341 Occ=0.000000D+00 E= 3.638531D+00
MO Center= 5.7D-01, 1.8D-01, 1.1D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -5.120918 9 C s 155 4.770971 6 C s
300 4.354920 11 C s 126 -3.983128 5 C s
273 3.618179 10 C py 272 3.227408 10 C px
358 -2.558913 13 O s 184 -2.188285 7 C s
128 -2.169537 5 C py 302 2.175961 11 C py
Vector 342 Occ=0.000000D+00 E= 3.650321D+00
MO Center= 4.3D-01, 4.0D-01, 1.2D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.534567 4 O s 126 3.528020 5 C s
358 -2.712479 13 O s 155 -2.473541 6 C s
409 -2.481388 17 H s 151 2.455164 6 C s
329 2.274047 12 O s 14 -2.145898 1 C s
419 1.999184 18 H s 68 -1.957891 3 O s
Vector 343 Occ=0.000000D+00 E= 3.666101D+00
MO Center= -3.8D-01, 4.7D-01, 1.3D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 5.060069 8 C s 126 3.509844 5 C s
160 -3.518206 6 C px 188 3.161818 7 C s
170 -3.099394 6 C dxy 213 2.970239 8 C s
159 -2.916430 6 C s 184 -2.849369 7 C s
140 -2.378384 5 C dxx 190 2.283835 7 C py
Vector 344 Occ=0.000000D+00 E= 3.694364D+00
MO Center= 7.5D-01, 1.9D-01, 9.9D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 3.842525 10 C s 68 -2.568180 3 O s
155 -2.498762 6 C s 128 2.249376 5 C py
304 -2.016589 11 C s 217 -2.005637 8 C s
159 1.902159 6 C s 184 1.756384 7 C s
244 1.617305 9 C py 302 -1.565363 11 C py
Vector 345 Occ=0.000000D+00 E= 3.722618D+00
MO Center= 6.7D-01, -1.7D-01, 1.3D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -6.025793 7 C s 155 5.563565 6 C s
213 4.872394 8 C s 242 -3.700721 9 C s
273 3.585230 10 C py 127 -3.174550 5 C px
217 3.032043 8 C s 126 -2.905679 5 C s
271 2.703917 10 C s 97 -2.685746 4 O s
Vector 346 Occ=0.000000D+00 E= 3.728412D+00
MO Center= 7.5D-01, 5.1D-01, 2.3D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 10.922794 9 C s 126 10.795731 5 C s
184 10.649508 7 C s 213 -10.648721 8 C s
271 -9.373587 10 C s 155 -9.294439 6 C s
273 -6.922007 10 C py 127 5.151274 5 C px
186 -4.632409 7 C py 214 4.609253 8 C px
Vector 347 Occ=0.000000D+00 E= 3.766118D+00
MO Center= 7.7D-01, 7.9D-02, 1.6D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.513121 9 C s 271 -5.760426 10 C s
213 -3.425253 8 C s 272 -3.125855 10 C px
39 3.059231 2 C s 329 -2.715148 12 O s
300 2.652875 11 C s 199 2.492479 7 C dxy
358 2.304640 13 O s 409 -2.312129 17 H s
Vector 348 Occ=0.000000D+00 E= 3.778953D+00
MO Center= -3.1D-01, 6.8D-01, -6.3D-03, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.179449 2 C s 188 3.504104 7 C s
155 -3.032957 6 C s 217 2.574422 8 C s
160 -2.433042 6 C px 126 2.351013 5 C s
43 2.288891 2 C s 14 -2.248776 1 C s
157 2.246300 6 C py 127 2.184723 5 C px
Vector 349 Occ=0.000000D+00 E= 3.804877D+00
MO Center= 9.8D-01, 3.8D-01, 2.6D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
429 3.245299 19 H s 227 -3.129079 8 C dxx
217 3.111687 8 C s 97 2.964979 4 O s
242 2.941705 9 C s 439 -2.771124 20 H s
213 -2.667405 8 C s 300 -2.436191 11 C s
419 -2.430007 18 H s 170 2.365457 6 C dxy
Vector 350 Occ=0.000000D+00 E= 3.809966D+00
MO Center= -7.5D-01, 4.1D-01, 4.7D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.140846 6 C s 126 -4.418374 5 C s
213 4.398073 8 C s 97 3.437653 4 O s
184 -3.126744 7 C s 242 -3.132747 9 C s
14 -2.707719 1 C s 199 -2.556075 7 C dxy
39 2.499179 2 C s 157 -2.501213 6 C py
Vector 351 Occ=0.000000D+00 E= 3.822979D+00
MO Center= -1.3D+00, 3.5D-02, -4.3D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -2.731794 10 C s 329 -2.693066 12 O s
217 -2.674445 8 C s 97 2.517197 4 O s
272 -2.269433 10 C px 300 2.200500 11 C s
242 2.181393 9 C s 155 -2.130038 6 C s
302 -2.082847 11 C py 304 2.015766 11 C s
Vector 352 Occ=0.000000D+00 E= 3.828746D+00
MO Center= 5.4D-01, 5.9D-01, 2.3D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 5.523290 5 C px 273 -4.732292 10 C py
300 -3.966101 11 C s 271 -3.922295 10 C s
213 -3.810373 8 C s 101 3.582146 4 O s
217 3.333873 8 C s 242 3.012062 9 C s
184 2.822678 7 C s 159 -2.428041 6 C s
Vector 353 Occ=0.000000D+00 E= 3.846223D+00
MO Center= -1.4D-01, 4.4D-01, 5.6D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 12.681593 9 C s 184 12.379312 7 C s
271 -12.326905 10 C s 213 -12.238905 8 C s
155 -11.112740 6 C s 126 8.990475 5 C s
214 5.734539 8 C px 244 5.233760 9 C py
127 4.943245 5 C px 217 -4.605317 8 C s
Vector 354 Occ=0.000000D+00 E= 3.856158D+00
MO Center= 6.3D-01, 1.7D-01, 1.9D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
429 -4.832803 19 H s 227 4.398265 8 C dxx
199 -4.198883 7 C dxy 122 3.955115 5 C s
257 3.792857 9 C dxy 143 3.538454 5 C dyy
419 3.427089 18 H s 39 -3.152242 2 C s
286 3.103135 10 C dxy 439 2.960620 20 H s
Vector 355 Occ=0.000000D+00 E= 3.912267D+00
MO Center= -2.0D+00, 6.5D-01, -1.7D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 11.440009 5 C s 271 -6.769077 10 C s
97 -4.172839 4 O s 184 3.670927 7 C s
213 -3.618842 8 C s 272 3.577611 10 C px
155 -3.483969 6 C s 128 -2.546269 5 C py
273 -2.466385 10 C py 358 -2.408818 13 O s
Vector 356 Occ=0.000000D+00 E= 3.939615D+00
MO Center= 4.1D-01, 3.4D-02, 1.8D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -15.976816 10 C s 126 14.903229 5 C s
155 -9.962543 6 C s 184 9.139496 7 C s
213 -9.181161 8 C s 242 8.287596 9 C s
273 -6.986513 10 C py 127 6.586976 5 C px
257 -5.104592 9 C dxy 170 4.717383 6 C dxy
Vector 357 Occ=0.000000D+00 E= 3.949711D+00
MO Center= -6.7D-01, -6.0D-01, 2.9D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.254376 5 C s 155 -4.881306 6 C s
184 2.989116 7 C s 271 -2.885333 10 C s
217 2.786663 8 C s 257 -2.731358 9 C dxy
43 -2.505809 2 C s 122 -2.424465 5 C s
68 2.263321 3 O s 429 2.177917 19 H s
Vector 358 Occ=0.000000D+00 E= 3.967525D+00
MO Center= 2.4D+00, 1.2D+00, 3.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 3.932654 10 C s 126 -2.955458 5 C s
155 2.140412 6 C s 242 -2.127834 9 C s
213 1.788949 8 C s 184 -1.758826 7 C s
257 1.224234 9 C dxy 127 -1.073642 5 C px
199 -1.045491 7 C dxy 170 -1.026183 6 C dxy
Vector 359 Occ=0.000000D+00 E= 3.978911D+00
MO Center= -2.2D+00, 3.4D-01, 1.1D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.556524 5 C s 271 -3.445739 10 C s
97 -2.293595 4 O s 242 2.153117 9 C s
14 1.756938 1 C s 155 -1.660472 6 C s
184 1.634244 7 C s 243 -1.642354 9 C px
213 -1.538404 8 C s 101 -1.258170 4 O s
Vector 360 Occ=0.000000D+00 E= 4.003603D+00
MO Center= 2.0D+00, 9.6D-01, 3.4D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 1.848344 9 C s 271 -1.490098 10 C s
126 1.197985 5 C s 315 1.157510 11 C dxy
272 -1.135908 10 C px 155 -1.030215 6 C s
184 0.961556 7 C s 285 0.842820 10 C dxx
301 0.832552 11 C px 170 0.820592 6 C dxy
Vector 361 Occ=0.000000D+00 E= 4.006968D+00
MO Center= 1.1D-01, -1.1D+00, -2.8D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.295186 9 C s 272 -4.272364 10 C px
155 -3.321705 6 C s 213 -3.284702 8 C s
271 -3.070259 10 C s 184 3.015870 7 C s
301 2.504323 11 C px 243 -2.406315 9 C px
329 -2.283934 12 O s 128 2.239146 5 C py
Vector 362 Occ=0.000000D+00 E= 4.017744D+00
MO Center= 8.1D-01, 9.8D-01, 3.4D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 1.167868 9 C s 272 -1.093930 10 C px
43 1.028993 2 C s 273 0.974796 10 C py
243 -0.927017 9 C px 128 0.870162 5 C py
271 -0.872358 10 C s 141 0.807397 5 C dxy
11 -0.801742 1 C px 126 -0.785758 5 C s
Vector 363 Occ=0.000000D+00 E= 4.030284D+00
MO Center= -1.5D+00, 7.0D-01, -1.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.727688 5 C s 271 -3.501940 10 C s
14 -2.943549 1 C s 273 -2.249249 10 C py
184 2.031660 7 C s 155 -1.843546 6 C s
128 -1.805458 5 C py 242 1.765758 9 C s
127 1.727895 5 C px 213 -1.716118 8 C s
Vector 364 Occ=0.000000D+00 E= 4.043693D+00
MO Center= 1.6D+00, 8.3D-01, 2.7D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.390883 1 C s 43 -1.749104 2 C s
217 1.299850 8 C s 242 -1.195757 9 C s
131 1.104070 5 C px 160 -1.032801 6 C px
170 1.003156 6 C dxy 184 -0.979490 7 C s
213 0.964454 8 C s 409 0.913905 17 H s
Vector 365 Occ=0.000000D+00 E= 4.051682D+00
MO Center= 4.7D-01, 2.2D-01, 1.7D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 4.422435 11 C s 273 4.374193 10 C py
126 -3.895991 5 C s 14 -3.463915 1 C s
128 3.336695 5 C py 141 3.201180 5 C dxy
43 3.173763 2 C s 170 -3.139793 6 C dxy
127 -2.560474 5 C px 285 -2.531839 10 C dxx
Vector 366 Occ=0.000000D+00 E= 4.095905D+00
MO Center= 9.4D-01, 1.3D-01, 1.6D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 9.385860 10 C s 242 -7.022181 9 C s
126 -6.940728 5 C s 213 6.409794 8 C s
227 -5.531595 8 C dxx 429 5.325816 19 H s
257 -3.571683 9 C dxy 439 -3.355443 20 H s
209 -3.286924 8 C s 259 2.907127 9 C dyy
Vector 367 Occ=0.000000D+00 E= 4.119081D+00
MO Center= -9.8D-01, 9.3D-01, 2.7D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.005505 7 C s 271 -4.763587 10 C s
419 4.030640 18 H s 14 3.897631 1 C s
213 -3.466125 8 C s 242 3.257215 9 C s
97 -3.233967 4 O s 201 -3.176767 7 C dyy
199 -3.091759 7 C dxy 180 -3.071426 7 C s
Vector 368 Occ=0.000000D+00 E= 4.124660D+00
MO Center= -2.7D+00, 7.0D-01, -1.6D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.935671 5 C s 419 -2.248857 18 H s
199 2.178875 7 C dxy 272 2.054331 10 C px
273 -2.051686 10 C py 450 -2.016349 21 H s
242 -1.985724 9 C s 128 -1.971863 5 C py
97 1.922645 4 O s 184 -1.764829 7 C s
Vector 369 Occ=0.000000D+00 E= 4.138135D+00
MO Center= -1.5D+00, 7.8D-01, -1.4D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -9.286281 10 C s 126 8.705509 5 C s
184 7.214992 7 C s 155 -6.326272 6 C s
213 -6.254124 8 C s 242 5.038977 9 C s
14 -2.858692 1 C s 188 2.830096 7 C s
419 2.789046 18 H s 127 2.692386 5 C px
Vector 370 Occ=0.000000D+00 E= 4.149077D+00
MO Center= 1.4D+00, 3.9D-01, 2.4D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.567217 7 C s 126 4.819136 5 C s
213 -4.438055 8 C s 257 -4.059204 9 C dxy
439 -3.684375 20 H s 141 3.150017 5 C dxy
180 -3.104806 7 C s 419 2.998443 18 H s
286 -2.979161 10 C dxy 271 -2.839857 10 C s
Vector 371 Occ=0.000000D+00 E= 4.155034D+00
MO Center= -2.5D+00, 4.7D-01, 1.7D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.246617 4 O s 242 -3.459248 9 C s
184 -3.330869 7 C s 271 2.516615 10 C s
419 -2.509492 18 H s 155 2.480797 6 C s
199 2.324678 7 C dxy 213 2.215446 8 C s
201 2.060647 7 C dyy 170 1.961355 6 C dxy
Vector 372 Occ=0.000000D+00 E= 4.172294D+00
MO Center= 1.7D+00, 8.1D-01, 3.4D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 5.388148 9 C s 409 4.988146 17 H s
213 -4.881720 8 C s 155 4.453392 6 C s
439 4.256027 20 H s 259 -3.319763 9 C dyy
170 3.273821 6 C dxy 209 3.100258 8 C s
127 -3.039323 5 C px 429 -2.946559 19 H s
Vector 373 Occ=0.000000D+00 E= 4.195527D+00
MO Center= 5.8D-01, 2.9D-01, 2.8D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 9.424483 6 C s 184 -8.101921 7 C s
213 7.014363 8 C s 242 -4.493897 9 C s
300 3.998218 11 C s 288 3.510327 10 C dyy
286 3.175425 10 C dxy 126 -3.095667 5 C s
214 -2.964545 8 C px 128 -2.855790 5 C py
Vector 374 Occ=0.000000D+00 E= 4.229865D+00
MO Center= 8.8D-01, 6.5D-01, 3.3D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 10.185020 6 C s 242 -9.485778 9 C s
184 -8.954834 7 C s 213 8.574513 8 C s
126 -6.616547 5 C s 151 -4.818691 6 C s
271 4.711610 10 C s 238 4.414052 9 C s
180 4.207805 7 C s 169 -3.730794 6 C dxx
Vector 375 Occ=0.000000D+00 E= 4.261073D+00
MO Center= 2.9D-01, -2.9D-01, 2.3D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 4.394388 8 C s 184 -3.990859 7 C s
170 -3.605302 6 C dxy 199 -3.327111 7 C dxy
217 -3.299520 8 C s 68 -2.879286 3 O s
271 -2.850510 10 C s 159 2.668547 6 C s
450 2.431405 21 H s 230 -2.178660 8 C dyy
Vector 376 Occ=0.000000D+00 E= 4.269763D+00
MO Center= 1.7D+00, 8.8D-01, 3.5D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -3.212971 8 C s 244 3.011885 9 C py
126 2.949392 5 C s 257 -2.376796 9 C dxy
184 -2.329798 7 C s 156 2.212075 6 C px
215 2.107713 8 C py 155 -2.067859 6 C s
243 1.983528 9 C px 273 -1.858289 10 C py
Vector 377 Occ=0.000000D+00 E= 4.273407D+00
MO Center= -2.1D+00, 1.7D-01, 2.3D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 2.636627 10 C s 242 -2.342692 9 C s
39 2.188963 2 C s 68 -2.026873 3 O s
217 -1.899014 8 C s 409 1.858402 17 H s
273 1.750791 10 C py 127 -1.686880 5 C px
10 -1.645449 1 C s 302 1.632087 11 C py
Vector 378 Occ=0.000000D+00 E= 4.300231D+00
MO Center= 1.2D+00, 3.6D-01, 2.7D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 4.412427 10 C s 156 3.949402 6 C px
126 -3.571488 5 C s 185 3.497039 7 C px
155 3.340484 6 C s 184 -2.755360 7 C s
217 2.694643 8 C s 122 2.665884 5 C s
128 2.651903 5 C py 329 -2.448006 12 O s
Vector 379 Occ=0.000000D+00 E= 4.339777D+00
MO Center= 1.5D+00, 6.5D-01, 3.0D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 4.932359 8 C py 126 4.275963 5 C s
185 -4.082729 7 C px 243 3.959147 9 C px
300 -3.915897 11 C s 140 3.891136 5 C dxx
159 3.713438 6 C s 288 -3.581679 10 C dyy
217 -3.557166 8 C s 304 -3.516269 11 C s
Vector 380 Occ=0.000000D+00 E= 4.403436D+00
MO Center= 3.3D-01, -2.6D-01, 3.4D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 5.225496 5 C py 156 4.524557 6 C px
215 -4.355364 8 C py 213 4.313675 8 C s
185 4.205535 7 C px 242 -4.132685 9 C s
244 -3.601961 9 C py 273 3.576429 10 C py
272 -3.280422 10 C px 243 -2.986859 9 C px
Vector 381 Occ=0.000000D+00 E= 4.409203D+00
MO Center= 1.7D-02, -2.5D-01, 3.6D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 4.959714 10 C px 128 -4.176105 5 C py
185 -3.849570 7 C px 215 3.708816 8 C py
156 -3.572831 6 C px 243 3.547616 9 C px
409 -2.891663 17 H s 126 -2.467953 5 C s
244 2.449290 9 C py 180 -2.333515 7 C s
Vector 382 Occ=0.000000D+00 E= 4.444080D+00
MO Center= 1.5D+00, 4.3D-01, 3.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.218498 5 C s 217 -6.075734 8 C s
429 -6.010416 19 H s 128 -5.926852 5 C py
272 5.625082 10 C px 227 5.451981 8 C dxx
439 4.524712 20 H s 159 4.413480 6 C s
257 3.787201 9 C dxy 243 3.440220 9 C px
Vector 383 Occ=0.000000D+00 E= 4.576599D+00
MO Center= 1.2D+00, -3.0D-01, 1.6D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
439 4.932100 20 H s 170 4.772312 6 C dxy
199 3.943838 7 C dxy 300 3.542305 11 C s
184 3.147763 7 C s 419 -3.008518 18 H s
259 -2.952545 9 C dyy 409 2.675765 17 H s
217 -2.645654 8 C s 242 -2.459147 9 C s
Vector 384 Occ=0.000000D+00 E= 4.628489D+00
MO Center= 1.4D+00, 4.9D-01, 3.1D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.773768 5 C s 271 -10.101438 10 C s
242 8.403451 9 C s 213 -7.634213 8 C s
143 -7.510435 5 C dyy 286 -7.188568 10 C dxy
155 -6.936098 6 C s 151 6.602341 6 C s
209 6.342879 8 C s 122 -6.113964 5 C s
Vector 385 Occ=0.000000D+00 E= 4.689676D+00
MO Center= -3.0D+00, 7.6D-01, -1.7D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.560393 1 C s 43 -4.701594 2 C s
39 2.102726 2 C s 6 1.872023 1 C s
44 1.722629 2 C px 36 1.622973 2 C px
10 -1.580598 1 C s 7 1.544382 1 C px
24 1.464130 1 C dxx 53 -1.443224 2 C dxx
Vector 386 Occ=0.000000D+00 E= 4.729312D+00
MO Center= 2.3D+00, 8.2D-01, 3.2D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -4.475852 10 C s 184 4.337372 7 C s
242 3.862486 9 C s 155 -2.844903 6 C s
286 -2.843807 10 C dxy 217 2.589875 8 C s
131 2.490725 5 C px 429 -2.421040 19 H s
126 2.373001 5 C s 300 -2.051676 11 C s
Vector 387 Occ=0.000000D+00 E= 4.788383D+00
MO Center= 1.2D+00, 7.2D-01, 3.6D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.437930 6 C s 242 -3.572957 9 C s
170 -3.222917 6 C dxy 409 -3.096789 17 H s
257 2.597841 9 C dxy 272 2.060302 10 C px
127 -1.965234 5 C px 439 1.940866 20 H s
126 1.824986 5 C s 160 -1.739352 6 C px
Vector 388 Occ=0.000000D+00 E= 4.996991D+00
MO Center= 1.4D+00, 1.6D-01, 2.4D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.249100 5 C s 101 -1.921160 4 O s
271 1.884762 10 C s 14 -1.871139 1 C s
122 -1.742335 5 C s 304 1.746703 11 C s
300 1.694625 11 C s 429 1.666172 19 H s
239 -1.651036 9 C px 277 1.645970 10 C py
Vector 389 Occ=0.000000D+00 E= 5.046377D+00
MO Center= -3.2D+00, 4.9D-01, -1.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 1.189512 5 C py 8 -0.978236 1 C py
272 -0.981526 10 C px 271 0.959307 10 C s
393 -0.862539 15 H py 9 -0.839560 1 C pz
389 -0.834216 15 H s 155 -0.795119 6 C s
384 -0.749643 14 H pz 390 0.684879 15 H s
Vector 390 Occ=0.000000D+00 E= 5.080168D+00
MO Center= -8.9D-01, -2.1D+00, 1.2D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
357 1.424386 13 O pz 353 -1.143629 13 O pz
217 1.087207 8 C s 361 -1.054350 13 O pz
126 -0.829365 5 C s 188 0.772569 7 C s
304 -0.732950 11 C s 14 -0.681026 1 C s
273 0.653333 10 C py 248 -0.640522 9 C py
Vector 391 Occ=0.000000D+00 E= 5.108367D+00
MO Center= -2.9D-01, 4.8D-01, -1.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.706863 2 C s 14 -1.508718 1 C s
286 -1.278760 10 C dxy 126 1.203302 5 C s
124 1.061694 5 C py 182 1.037466 7 C py
184 0.963202 7 C s 180 -0.941224 7 C s
228 -0.917949 8 C dxy 201 -0.902087 7 C dyy
Vector 392 Occ=0.000000D+00 E= 5.118332D+00
MO Center= -1.3D+00, 1.0D+00, -3.0D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.191416 1 C s 43 -2.046085 2 C s
126 -1.220921 5 C s 44 1.195363 2 C px
39 1.097496 2 C s 124 1.022340 5 C py
131 -0.988836 5 C px 188 -0.971380 7 C s
153 0.900939 6 C py 182 0.880695 7 C py
Vector 393 Occ=0.000000D+00 E= 5.122557D+00
MO Center= 4.0D-01, -1.5D+00, -3.8D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.894269 5 C s 217 1.588996 8 C s
188 1.563102 7 C s 304 -1.504674 11 C s
160 -1.404969 6 C px 131 1.381775 5 C px
248 -1.300560 9 C py 328 -1.187640 12 O pz
132 -0.967406 5 C py 130 -0.955928 5 C s
Vector 394 Occ=0.000000D+00 E= 5.132490D+00
MO Center= 1.8D+00, 3.3D-01, 2.1D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 1.826107 6 C px 300 1.629106 11 C s
248 1.506813 9 C py 151 -1.492597 6 C s
217 -1.451990 8 C s 155 1.422684 6 C s
188 -1.421336 7 C s 180 1.357580 7 C s
169 -1.289858 6 C dxx 170 1.286403 6 C dxy
Vector 395 Occ=0.000000D+00 E= 5.143035D+00
MO Center= -1.1D+00, 1.2D+00, -6.5D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 0.963185 4 O s 156 -0.966082 6 C px
127 0.919229 5 C px 66 0.912918 3 O py
67 0.875047 3 O pz 209 -0.846986 8 C s
184 0.840368 7 C s 141 -0.791019 5 C dxy
101 0.779389 4 O s 39 -0.743739 2 C s
Vector 396 Occ=0.000000D+00 E= 5.243065D+00
MO Center= 1.5D+00, 8.2D-01, 3.6D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 4.917222 8 C dxx 201 -4.137090 7 C dyy
257 3.793448 9 C dxy 429 -3.734265 19 H s
419 3.662672 18 H s 273 3.225742 10 C py
170 -2.888953 6 C dxy 180 -2.899446 7 C s
209 2.897283 8 C s 199 -2.765376 7 C dxy
Vector 397 Occ=0.000000D+00 E= 5.257896D+00
MO Center= 4.3D-01, 6.0D-01, 3.4D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 4.124001 5 C py 272 -3.911936 10 C px
155 -3.234685 6 C s 199 3.176954 7 C dxy
227 -2.743939 8 C dxx 101 2.543909 4 O s
188 2.420767 7 C s 170 2.398032 6 C dxy
304 -2.293021 11 C s 429 2.299516 19 H s
Vector 398 Occ=0.000000D+00 E= 5.341936D+00
MO Center= -4.5D-01, 8.2D-01, -4.7D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.494840 1 C s 217 3.028717 8 C s
101 2.904791 4 O s 43 -2.827356 2 C s
40 -2.441152 2 C px 159 -2.183760 6 C s
39 -2.059034 2 C s 44 1.983817 2 C px
141 1.771918 5 C dxy 10 -1.664189 1 C s
Vector 399 Occ=0.000000D+00 E= 5.371813D+00
MO Center= -2.0D-01, 4.0D-01, -3.0D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 -3.400736 5 C py 14 3.376243 1 C s
43 -2.790851 2 C s 272 2.750280 10 C px
155 2.173950 6 C s 44 1.869682 2 C px
271 -1.759337 10 C s 141 -1.720453 5 C dxy
157 -1.694530 6 C py 228 -1.656166 8 C dxy
Vector 400 Occ=0.000000D+00 E= 5.431196D+00
MO Center= 8.1D-01, -1.6D+00, -1.9D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 3.587984 10 C dxy 273 -2.885106 10 C py
141 -2.761275 5 C dxy 124 -2.178321 5 C py
302 -1.853332 11 C py 358 -1.756425 13 O s
288 -1.682839 10 C dyy 128 -1.634710 5 C py
127 1.554122 5 C px 301 -1.520545 11 C px
Vector 401 Occ=0.000000D+00 E= 5.640899D+00
MO Center= -1.3D+00, 5.3D-01, 1.6D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
273 3.314231 10 C py 271 2.930285 10 C s
217 2.533940 8 C s 140 -2.501936 5 C dxx
170 -2.364103 6 C dxy 127 -2.305865 5 C px
300 2.257093 11 C s 39 2.235775 2 C s
128 2.187801 5 C py 43 -1.995145 2 C s
Vector 402 Occ=0.000000D+00 E= 5.772129D+00
MO Center= -6.5D-01, -2.0D+00, 1.3D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 3.513693 10 C s 126 -2.942791 5 C s
272 -2.304018 10 C px 285 -2.270869 10 C dxx
300 -1.897838 11 C s 362 1.815645 13 O s
329 -1.733581 12 O s 128 1.673626 5 C py
302 -1.644687 11 C py 356 -1.635863 13 O py
Vector 403 Occ=0.000000D+00 E= 5.952704D+00
MO Center= -9.8D-01, 3.9D-01, 2.8D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.686139 6 C s 271 4.509283 10 C s
127 -4.218784 5 C px 242 -3.791620 9 C s
184 -3.073613 7 C s 126 -2.954517 5 C s
272 2.883280 10 C px 273 2.414886 10 C py
170 -2.253699 6 C dxy 213 2.070780 8 C s
Vector 404 Occ=0.000000D+00 E= 6.131598D+00
MO Center= -3.0D-01, -2.1D+00, 1.5D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 3.436659 10 C dxy 155 2.605925 6 C s
242 -2.013453 9 C s 257 1.925023 9 C dxy
143 1.857289 5 C dyy 298 -1.740158 11 C py
126 -1.628205 5 C s 128 -1.603751 5 C py
184 -1.562366 7 C s 272 1.458562 10 C px
Vector 405 Occ=0.000000D+00 E= 6.326993D+00
MO Center= -1.6D+00, 1.5D+00, -8.7D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 2.320446 2 C s 155 -2.303407 6 C s
38 -1.996858 2 C pz 39 -1.978626 2 C s
37 1.838623 2 C py 67 -1.596756 3 O pz
66 1.509308 3 O py 126 1.482824 5 C s
184 1.410860 7 C s 57 -1.379682 2 C dyz
Vector 406 Occ=0.000000D+00 E= 6.468955D+00
MO Center= 4.6D-01, -2.6D+00, -2.6D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 2.700253 9 C s 315 2.460877 11 C dxy
297 -2.174562 11 C px 285 1.900908 10 C dxx
298 1.822935 11 C py 317 -1.815997 11 C dyy
296 -1.602096 11 C s 238 -1.587995 9 C s
327 1.560607 12 O py 329 1.483773 12 O s
Vector 407 Occ=0.000000D+00 E= 6.824453D+00
MO Center= 6.1D-01, -2.7D+00, -3.8D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.369619 5 C s 339 -1.271573 12 O dxz
341 -1.001224 12 O dyz 272 0.775874 10 C px
273 -0.779412 10 C py 368 -0.761307 13 O dxz
345 0.636210 12 O dxz 155 -0.617991 6 C s
347 0.510245 12 O dyz 301 -0.455972 11 C px
Vector 408 Occ=0.000000D+00 E= 6.836281D+00
MO Center= -1.5D+00, 1.5D+00, -1.0D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 1.312007 3 O dxy 156 -1.249225 6 C px
78 1.113117 3 O dxz 97 1.001221 4 O s
128 -0.835627 5 C py 126 -0.797772 5 C s
83 -0.695771 3 O dxy 184 0.612043 7 C s
143 -0.600469 5 C dyy 185 -0.602339 7 C px
Vector 409 Occ=0.000000D+00 E= 6.901733D+00
MO Center= -1.5D+00, 1.6D+00, -1.1D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 1.437679 5 C px 101 1.290464 4 O s
97 1.243400 4 O s 155 -1.048953 6 C s
273 -1.018779 10 C py 39 -0.976307 2 C s
184 0.977224 7 C s 80 0.913120 3 O dyz
271 -0.859649 10 C s 76 -0.833515 3 O dxx
Vector 410 Occ=0.000000D+00 E= 6.915712D+00
MO Center= -5.5D-01, -2.3D+00, 1.1D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
370 1.523595 13 O dyz 217 1.333427 8 C s
272 -1.308441 10 C px 128 1.190302 5 C py
97 1.171192 4 O s 155 -1.155581 6 C s
242 1.031723 9 C s 376 -0.932440 13 O dyz
160 -0.806623 6 C px 159 -0.722951 6 C s
Vector 411 Occ=0.000000D+00 E= 6.946915D+00
MO Center= 8.7D-01, -2.7D+00, -4.8D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.506409 5 C s 301 -1.281780 11 C px
273 -1.240336 10 C py 358 -1.208416 13 O s
338 1.104349 12 O dxy 315 1.059950 11 C dxy
127 1.018656 5 C px 329 1.001073 12 O s
362 -0.954589 13 O s 271 -0.864356 10 C s
Vector 412 Occ=0.000000D+00 E= 7.020126D+00
MO Center= -1.3D+00, 5.1D-01, -4.7D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 1.756605 5 C py 155 -1.410952 6 C s
272 -1.365906 10 C px 271 1.331434 10 C s
141 -1.006244 5 C dxy 242 0.918329 9 C s
273 0.815451 10 C py 170 -0.776482 6 C dxy
107 0.771737 4 O dxz 368 0.654679 13 O dxz
Vector 413 Occ=0.000000D+00 E= 7.028003D+00
MO Center= -6.8D-01, -1.6D+00, -1.3D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 1.295149 13 O dxz 155 1.155334 6 C s
374 -0.923559 13 O dxz 271 -0.901270 10 C s
170 0.860339 6 C dxy 128 -0.813359 5 C py
43 0.699611 2 C s 286 -0.651329 10 C dxy
141 0.583433 5 C dxy 339 -0.585714 12 O dxz
Vector 414 Occ=0.000000D+00 E= 7.068615D+00
MO Center= -1.2D+00, 4.9D-01, 7.1D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.744139 4 O s 217 1.453578 8 C s
155 -1.374161 6 C s 109 1.330707 4 O dyz
122 -1.131075 5 C s 126 1.131904 5 C s
115 -1.002847 4 O dyz 140 -0.986110 5 C dxx
160 -0.835076 6 C px 55 -0.823702 2 C dxz
Vector 415 Occ=0.000000D+00 E= 7.122205D+00
MO Center= -1.6D-01, -1.4D+00, -2.1D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 1.074162 11 C dxy 126 0.879025 5 C s
286 0.806923 10 C dxy 341 -0.801732 12 O dyz
170 -0.706299 6 C dxy 347 0.649975 12 O dyz
339 0.618105 12 O dxz 43 -0.602475 2 C s
128 -0.558336 5 C py 140 -0.534255 5 C dxx
Vector 416 Occ=0.000000D+00 E= 7.132350D+00
MO Center= -4.7D-01, -8.7D-01, -2.7D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 1.165162 10 C dxy 170 -1.030433 6 C dxy
341 0.856740 12 O dyz 257 0.831435 9 C dxy
143 0.729213 5 C dyy 199 -0.670194 7 C dxy
107 0.649049 4 O dxz 347 -0.646420 12 O dyz
409 -0.621080 17 H s 370 -0.578525 13 O dyz
Vector 417 Occ=0.000000D+00 E= 7.199606D+00
MO Center= -1.1D+00, 3.9D-02, 1.5D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 1.279119 5 C dxy 286 1.234410 10 C dxy
107 -1.131343 4 O dxz 106 -1.031330 4 O dxy
113 0.977354 4 O dxz 97 0.936941 4 O s
257 0.941126 9 C dxy 112 0.914602 4 O dxy
128 -0.824335 5 C py 155 0.821666 6 C s
Vector 418 Occ=0.000000D+00 E= 7.280356D+00
MO Center= -4.2D-01, -1.9D+00, -1.0D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 4.613526 13 O s 329 -2.990112 12 O s
301 2.963852 11 C px 272 -2.126640 10 C px
126 -2.066341 5 C s 333 -1.545250 12 O s
68 1.514894 3 O s 302 -1.467334 11 C py
362 1.414624 13 O s 242 1.401562 9 C s
Vector 419 Occ=0.000000D+00 E= 7.295332D+00
MO Center= -1.3D+00, 1.0D+00, -7.9D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.413474 3 O s 39 2.029479 2 C s
42 2.000623 2 C pz 101 -1.923143 4 O s
41 -1.828228 2 C py 56 -1.425773 2 C dyy
58 -1.361635 2 C dzz 300 1.321754 11 C s
69 -1.236985 3 O px 71 1.217075 3 O pz
Vector 420 Occ=0.000000D+00 E= 7.329217D+00
MO Center= 1.4D-01, -1.6D+00, -5.0D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.697515 3 O s 329 2.409561 12 O s
317 -2.159186 11 C dyy 286 1.934825 10 C dxy
97 1.702104 4 O s 242 1.584339 9 C s
271 -1.387257 10 C s 330 -1.270493 12 O px
155 -1.239652 6 C s 257 1.208872 9 C dxy
Vector 421 Occ=0.000000D+00 E= 7.367922D+00
MO Center= -7.1D-01, -1.9D-01, -5.7D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.953643 3 O s 97 2.734474 4 O s
53 -1.896804 2 C dxx 358 1.735786 13 O s
10 -1.629761 1 C s 39 1.311700 2 C s
35 -1.277728 2 C s 71 1.127423 3 O pz
86 -1.125964 3 O dyz 127 1.088535 5 C px
Vector 422 Occ=0.000000D+00 E= 7.390659D+00
MO Center= -1.3D-01, -1.9D+00, -2.4D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 4.339459 13 O s 329 3.853218 12 O s
314 -2.507419 11 C dxx 126 2.471681 5 C s
68 -2.107925 3 O s 242 2.007548 9 C s
296 -1.906362 11 C s 317 -1.779211 11 C dyy
331 1.698821 12 O py 273 -1.651973 10 C py
Vector 423 Occ=0.000000D+00 E= 7.468424D+00
MO Center= -1.1D+00, -4.0D-01, 1.6D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.020998 5 C s 97 2.091678 4 O s
14 -2.055432 1 C s 271 -1.830234 10 C s
155 -1.781950 6 C s 43 1.720630 2 C s
329 1.587596 12 O s 213 -1.570801 8 C s
304 1.430892 11 C s 35 -1.346099 2 C s
Vector 424 Occ=0.000000D+00 E= 7.492040D+00
MO Center= -9.0D-01, -1.1D+00, 1.1D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 2.219770 12 O s 217 1.948829 8 C s
300 1.849759 11 C s 159 -1.804848 6 C s
43 -1.685830 2 C s 126 1.686016 5 C s
141 1.693173 5 C dxy 304 1.565562 11 C s
14 1.542822 1 C s 314 -1.520262 11 C dxx
Vector 425 Occ=0.000000D+00 E= 7.582865D+00
MO Center= -1.0D+00, -5.9D-01, 2.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.892289 4 O s 155 -2.493253 6 C s
127 2.445994 5 C px 98 2.330580 4 O px
122 -1.972293 5 C s 242 1.583706 9 C s
271 -1.561582 10 C s 272 -1.433654 10 C px
143 -1.281629 5 C dyy 140 -1.248700 5 C dxx
Vector 426 Occ=0.000000D+00 E= 7.649784D+00
MO Center= -9.0D-01, -1.2D+00, 2.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
273 -2.359685 10 C py 97 2.283839 4 O s
127 2.081025 5 C px 358 2.019458 13 O s
98 1.889807 4 O px 449 -1.865987 21 H s
140 -1.713093 5 C dxx 126 1.703839 5 C s
122 -1.611073 5 C s 373 -1.402084 13 O dxy
Vector 427 Occ=0.000000D+00 E= 8.613144D+00
MO Center= 1.8D+00, 7.1D-01, 3.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 3.546233 8 C s 126 3.442813 5 C s
180 3.323143 7 C s 238 3.064869 9 C s
151 3.040434 6 C s 14 2.754447 1 C s
184 2.582623 7 C s 267 2.479647 10 C s
43 -2.433917 2 C s 242 2.087455 9 C s
Vector 428 Occ=0.000000D+00 E= 8.742514D+00
MO Center= 1.5D+00, 4.5D-01, 2.9D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 -3.744774 9 C s 151 3.669367 6 C s
267 -3.607370 10 C s 180 3.059707 7 C s
271 -2.701051 10 C s 184 2.635756 7 C s
155 2.457464 6 C s 242 -2.265679 9 C s
284 1.691781 10 C dzz 282 1.666586 10 C dyy
Vector 429 Occ=0.000000D+00 E= 8.751994D+00
MO Center= 1.2D+00, 5.2D-01, 3.2D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.109320 5 C s 122 3.645530 5 C s
209 -3.531326 8 C s 213 -3.097401 8 C s
267 2.952841 10 C s 151 2.491190 6 C s
140 -2.432244 5 C dxx 134 -2.036256 5 C dxx
139 -2.043311 5 C dzz 137 -2.006683 5 C dyy
Vector 430 Occ=0.000000D+00 E= 8.823620D+00
MO Center= -3.1D+00, 8.4D-01, -2.1D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.113825 1 C s 6 5.981965 1 C s
39 4.112632 2 C s 14 3.500557 1 C s
43 -3.319247 2 C s 18 -2.827691 1 C dxx
21 -2.825971 1 C dyy 23 -2.824405 1 C dzz
35 2.699484 2 C s 27 -2.183640 1 C dyy
Vector 431 Occ=0.000000D+00 E= 8.897786D+00
MO Center= -1.3D+00, -7.6D-02, -2.8D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.698924 2 C s 10 -4.596930 1 C s
300 -4.435921 11 C s 35 3.815760 2 C s
296 -3.456074 11 C s 50 -2.189315 2 C dyy
52 -2.193645 2 C dzz 56 -2.176817 2 C dyy
58 -2.184479 2 C dzz 47 -2.137117 2 C dxx
Vector 432 Occ=0.000000D+00 E= 8.905948D+00
MO Center= -5.8D-01, -7.8D-01, -1.9D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 6.511167 11 C s 39 6.082824 2 C s
296 4.338986 11 C s 10 -3.657279 1 C s
35 2.793563 2 C s 304 2.566564 11 C s
308 -2.354778 11 C dxx 311 -2.357618 11 C dyy
313 -2.347644 11 C dzz 314 -2.335001 11 C dxx
Vector 433 Occ=0.000000D+00 E= 8.977365D+00
MO Center= 1.5D+00, 7.0D-01, 3.4D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.809568 7 C s 271 5.323725 10 C s
155 -4.641167 6 C s 242 -4.215400 9 C s
188 -3.536843 7 C s 304 3.458336 11 C s
180 3.327140 7 C s 151 -2.743914 6 C s
267 2.668501 10 C s 300 -2.550555 11 C s
Vector 434 Occ=0.000000D+00 E= 8.994908D+00
MO Center= 1.6D+00, 4.9D-01, 2.9D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.145781 5 C s 213 5.656053 8 C s
155 -4.334800 6 C s 217 -4.332639 8 C s
159 3.668607 6 C s 242 -3.333308 9 C s
209 3.286576 8 C s 271 -2.737895 10 C s
122 2.527088 5 C s 140 -2.364242 5 C dxx
Vector 435 Occ=0.000000D+00 E= 9.105562D+00
MO Center= 1.5D+00, 3.7D-01, 2.8D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.185853 5 C s 271 -8.183384 10 C s
242 7.016004 9 C s 155 -6.603051 6 C s
213 -6.254983 8 C s 184 6.006456 7 C s
300 2.927440 11 C s 238 2.343081 9 C s
209 -2.141950 8 C s 267 -2.075665 10 C s
Vector 436 Occ=0.000000D+00 E= 1.773282D+01
MO Center= -1.3D-01, -2.4D+00, -1.6D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
354 5.864013 13 O s 325 4.970237 12 O s
358 4.343600 13 O s 329 3.903723 12 O s
217 2.855563 8 C s 366 -2.489319 13 O dxx
369 -2.491544 13 O dyy 371 -2.500499 13 O dzz
337 -2.102742 12 O dxx 340 -2.107489 12 O dyy
Vector 437 Occ=0.000000D+00 E= 1.785953D+01
MO Center= -1.5D+00, 1.6D+00, -1.1D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 7.217900 3 O s 68 6.857032 3 O s
76 -3.160470 3 O dxx 79 -3.165388 3 O dyy
81 -3.165951 3 O dzz 82 -2.713145 3 O dxx
217 -2.717097 8 C s 85 -2.668681 3 O dyy
87 -2.661396 3 O dzz 72 -2.458842 3 O s
Vector 438 Occ=0.000000D+00 E= 1.798072D+01
MO Center= 1.1D-01, -2.3D+00, -2.1D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 6.102524 12 O s 325 5.446881 12 O s
358 -4.874440 13 O s 354 -4.365223 13 O s
126 2.816065 5 C s 337 -2.433179 12 O dxx
340 -2.441310 12 O dyy 342 -2.438191 12 O dzz
97 2.354831 4 O s 93 2.165182 4 O s
Vector 439 Occ=0.000000D+00 E= 1.801779D+01
MO Center= -1.1D+00, 8.0D-02, 3.3D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.598525 4 O s 93 6.779267 4 O s
108 -3.097618 4 O dyy 105 -3.075318 4 O dxx
110 -3.089077 4 O dzz 111 -2.900716 4 O dxx
116 -2.811333 4 O dzz 114 -2.796569 4 O dyy
127 2.400933 5 C px 68 -2.285652 3 O s
Vector 440 Occ=0.000000D+00 E= 3.482717D+01
MO Center= 1.8D+00, 6.3D-01, 3.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.076867 5 C s 242 3.270672 9 C s
209 3.230184 8 C s 14 3.171889 1 C s
184 3.146548 7 C s 151 2.860627 6 C s
238 2.711141 9 C s 180 2.681619 7 C s
43 -2.473684 2 C s 267 2.171029 10 C s
Vector 441 Occ=0.000000D+00 E= 3.534937D+01
MO Center= -3.1D+00, 8.1D-01, -1.6D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.620103 1 C s 6 5.636046 1 C s
14 4.412135 1 C s 43 -4.195723 2 C s
2 -4.151592 1 C s 39 3.971389 2 C s
18 -2.541253 1 C dxx 21 -2.530288 1 C dyy
23 -2.528128 1 C dzz 24 -2.481578 1 C dxx
Vector 442 Occ=0.000000D+00 E= 3.582662D+01
MO Center= 1.5D+00, 9.3D-02, 2.2D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 7.026021 11 C s 184 -5.795466 7 C s
242 4.328019 9 C s 271 -4.275568 10 C s
180 -4.003043 7 C s 176 3.123394 7 C s
296 2.824772 11 C s 43 2.714381 2 C s
292 -2.713161 11 C s 14 -2.556967 1 C s
Vector 443 Occ=0.000000D+00 E= 3.588895D+01
MO Center= -2.0D+00, 1.0D+00, -3.2D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.591191 2 C s 10 -5.972601 1 C s
35 4.234172 2 C s 31 -4.168546 2 C s
53 -3.360127 2 C dxx 56 -3.304020 2 C dyy
58 -3.234031 2 C dzz 50 -2.565525 2 C dyy
52 -2.562784 2 C dzz 47 -2.528131 2 C dxx
Vector 444 Occ=0.000000D+00 E= 3.596772D+01
MO Center= 1.7D+00, 9.7D-01, 3.9D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.188264 6 C s 213 -5.376269 8 C s
217 4.908362 8 C s 242 4.510394 9 C s
151 3.641708 6 C s 209 -3.242237 8 C s
147 -3.156697 6 C s 160 -2.889858 6 C px
172 -2.732598 6 C dyy 205 2.679076 8 C s
Vector 445 Occ=0.000000D+00 E= 3.615146D+01
MO Center= 1.3D+00, -4.7D-01, 1.0D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.729006 8 C s 304 -5.332887 11 C s
188 4.780007 7 C s 184 -4.151078 7 C s
267 -3.930779 10 C s 271 -3.846845 10 C s
300 -3.775935 11 C s 296 -3.570496 11 C s
209 3.154120 8 C s 159 3.043687 6 C s
Vector 446 Occ=0.000000D+00 E= 3.630362D+01
MO Center= 1.2D+00, -4.7D-01, 1.2D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 5.036078 10 C s 300 -4.593165 11 C s
238 4.535850 9 C s 126 -4.232581 5 C s
151 -3.444253 6 C s 234 -2.813003 9 C s
285 -2.378511 10 C dxx 127 -2.318505 5 C px
217 2.308900 8 C s 292 2.254274 11 C s
Vector 447 Occ=0.000000D+00 E= 3.639455D+01
MO Center= 7.1D-01, 2.5D-01, 2.6D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.870916 5 C s 122 3.695437 5 C s
242 -3.257528 9 C s 267 3.217529 10 C s
180 -3.111033 7 C s 118 -3.073654 5 C s
140 -2.989312 5 C dxx 217 -2.705936 8 C s
300 -2.625890 11 C s 184 -2.611048 7 C s
Vector 448 Occ=0.000000D+00 E= 3.686845D+01
MO Center= 9.4D-01, 3.9D-01, 3.0D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.073250 5 C s 271 -5.803060 10 C s
155 -4.465127 6 C s 122 4.088722 5 C s
242 3.941124 9 C s 300 3.619117 11 C s
118 -3.071439 5 C s 151 -2.961039 6 C s
209 -2.964650 8 C s 238 2.949019 9 C s
Vector 449 Occ=0.000000D+00 E= 6.722878D+01
MO Center= 1.3D-01, -2.4D+00, -2.9D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 4.682748 12 O s 325 3.915793 12 O s
354 3.416690 13 O s 358 3.309683 13 O s
321 -3.189196 12 O s 217 2.827919 8 C s
350 -2.728445 13 O s 159 -2.075436 6 C s
320 1.996183 12 O s 343 -1.826233 12 O dxx
Vector 450 Occ=0.000000D+00 E= 6.769349D+01
MO Center= -1.5D+00, 1.5D+00, -1.1D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.302363 3 O s 64 5.000240 3 O s
60 -4.221221 3 O s 217 -2.650134 8 C s
59 2.625222 3 O s 82 -2.535026 3 O dxx
72 -2.488183 3 O s 85 -2.500599 3 O dyy
87 -2.496421 3 O dzz 76 -2.298981 3 O dxx
Vector 451 Occ=0.000000D+00 E= 6.809928D+01
MO Center= -4.0D-02, -2.6D+00, -1.5D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 -6.022239 13 O s 329 5.911227 12 O s
354 -3.805084 13 O s 325 3.348692 12 O s
350 3.276049 13 O s 321 -2.925550 12 O s
126 2.665184 5 C s 272 2.239877 10 C px
377 2.055431 13 O dzz 349 -2.026960 13 O s
Vector 452 Occ=0.000000D+00 E= 6.898470D+01
MO Center= -1.2D+00, 3.4D-01, 4.7D-01, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.819192 4 O s 93 5.081289 4 O s
89 -4.476807 4 O s 217 -3.208557 8 C s
127 3.180691 5 C px 111 -3.052723 4 O dxx
116 -2.953409 4 O dzz 114 -2.923909 4 O dyy
88 2.742712 4 O s 108 -2.496374 4 O dyy
center of mass
--------------
x = 0.03176125 y = -0.05246523 z = -0.01336742
moments of inertia (a.u.)
------------------
1819.785802551694 266.357747031750 -218.751969947837
266.357747031750 2326.610780090381 -39.530020685214
-218.751969947837 -39.530020685214 3816.314691296388
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -47.000000 -47.000000 94.000000
1 1 0 0 -0.655817 -0.263427 -0.263427 -0.128963
1 0 1 0 1.582937 0.707286 0.707286 0.168365
1 0 0 1 0.875699 0.231613 0.231613 0.412472
2 2 0 0 -42.567059 -629.491962 -629.491962 1216.416864
2 1 1 0 3.063079 67.939626 67.939626 -132.816172
2 1 0 1 -0.348835 -57.610650 -57.610650 114.872465
2 0 2 0 -65.327315 -465.884479 -465.884479 866.441644
2 0 1 1 1.738711 -12.103645 -12.103645 25.946001
2 0 0 2 -58.197536 -72.933349 -72.933349 87.669162
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 21
No. of electrons : 94
Alpha electrons : 47
Beta electrons : 47
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: 457
number of shells: 191
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-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.
--- ---------- --------- --------- ---------
C 0.70 49 20.0 434
O 0.60 49 18.0 434
H 0.35 45 21.0 434
Grid pruning is: on
Number of quadrature shells: 997
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=pbe0 formula=C9H8O4 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -6.545543 1.443105 -0.280491 -0.000132 -0.000263 0.000233
2 C -3.829819 2.042283 -0.758978 -0.000093 0.000092 -0.000156
3 O -3.004093 3.471274 -2.286446 0.000061 0.000139 -0.000243
4 O -2.320752 0.654292 0.859667 0.000132 -0.000317 0.000187
5 C 0.296964 0.880237 0.671535 0.000271 0.000101 -0.000140
6 C 1.419020 3.205735 1.076762 0.000024 -0.000213 0.000031
7 C 4.025153 3.407295 0.996248 -0.000035 -0.000187 -0.000012
8 C 5.497221 1.289545 0.514265 -0.000215 0.000025 0.000008
9 C 4.349986 -1.021860 0.122637 -0.000306 0.000025 0.000071
10 C 1.729051 -1.280128 0.200085 -0.000167 0.000248 0.000062
11 C 0.717260 -3.897094 -0.223302 -0.000164 0.000181 0.000123
12 O 2.042158 -5.585918 -0.950557 0.000265 -0.000164 -0.000206
13 O -1.728188 -4.306620 0.281339 0.000007 0.000092 0.000110
14 H -6.981145 1.639772 1.722870 0.000052 0.000086 -0.000009
15 H -6.925294 -0.512880 -0.815931 0.000061 0.000034 -0.000054
16 H -7.720871 2.698749 -1.399314 0.000011 0.000088 -0.000040
17 H 0.248989 4.841205 1.434040 0.000009 0.000025 0.000045
18 H 4.903865 5.228158 1.310348 0.000033 0.000038 0.000004
19 H 7.535593 1.443424 0.449958 0.000058 -0.000006 -0.000002
20 H 5.444325 -2.706889 -0.256644 0.000124 -0.000019 0.000003
21 H -2.503181 -2.742114 0.822557 0.000005 -0.000004 -0.000014
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.07 | 104.02 |
----------------------------------------
| WALL | 0.07 | 104.18 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 3 -648.17880158 -9.6D-06 0.00034 0.00009 0.00573 0.01707 3917.2
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 1.49329 0.00004
2 Stretch 1 14 1.08988 -0.00001
3 Stretch 1 15 1.09180 -0.00003
4 Stretch 1 16 1.08576 0.00007
5 Stretch 2 3 1.19000 0.00028
6 Stretch 2 4 1.38234 0.00028
7 Stretch 4 5 1.39395 -0.00008
8 Stretch 5 6 1.38308 -0.00018
9 Stretch 5 10 1.39409 -0.00034
10 Stretch 6 7 1.38388 -0.00013
11 Stretch 6 17 1.08079 0.00002
12 Stretch 7 8 1.38844 -0.00022
13 Stretch 7 18 1.08273 0.00005
14 Stretch 8 9 1.38115 -0.00015
15 Stretch 8 19 1.08226 0.00006
16 Stretch 9 10 1.39426 -0.00022
17 Stretch 9 20 1.08200 0.00008
18 Stretch 10 11 1.50155 -0.00014
19 Stretch 11 12 1.19931 0.00034
20 Stretch 11 13 1.33900 -0.00001
21 Stretch 13 21 0.96728 -0.00001
22 Bend 1 2 3 127.11907 0.00004
23 Bend 1 2 4 109.75914 -0.00013
24 Bend 2 1 14 110.37728 -0.00004
25 Bend 2 1 15 109.53769 -0.00003
26 Bend 2 1 16 109.20061 -0.00004
27 Bend 2 4 5 118.96340 0.00003
28 Bend 3 2 4 123.12078 0.00010
29 Bend 4 5 6 119.46347 0.00005
30 Bend 4 5 10 118.85835 -0.00010
31 Bend 5 6 7 119.44765 -0.00003
32 Bend 5 6 17 119.58158 0.00003
33 Bend 5 10 9 117.75061 0.00004
34 Bend 5 10 11 126.09835 0.00002
35 Bend 6 5 10 121.60168 0.00005
36 Bend 6 7 8 120.16964 -0.00004
37 Bend 6 7 18 119.46223 0.00003
38 Bend 7 6 17 120.96826 -0.00000
39 Bend 7 8 9 119.71935 -0.00002
40 Bend 7 8 19 120.28025 0.00001
41 Bend 8 7 18 120.36811 0.00001
42 Bend 8 9 10 121.30830 -0.00000
43 Bend 8 9 20 121.49334 -0.00005
44 Bend 9 8 19 120.00018 0.00000
45 Bend 9 10 11 116.14996 -0.00006
46 Bend 10 9 20 117.19836 0.00005
47 Bend 10 11 12 121.78142 -0.00004
48 Bend 10 11 13 117.65350 -0.00006
49 Bend 11 13 21 109.28592 -0.00000
50 Bend 12 11 13 120.55567 0.00009
51 Bend 14 1 15 107.70002 0.00006
52 Bend 14 1 16 110.53731 0.00002
53 Bend 15 1 16 109.46478 0.00003
54 Torsion 1 2 4 5 178.12485 0.00008
55 Torsion 2 4 5 6 61.20984 0.00008
56 Torsion 2 4 5 10 -121.91905 0.00006
57 Torsion 3 2 1 14 -128.71927 0.00002
58 Torsion 3 2 1 15 112.85912 -0.00001
59 Torsion 3 2 1 16 -7.00818 -0.00001
60 Torsion 3 2 4 5 -1.53382 0.00007
61 Torsion 4 2 1 14 51.63924 0.00002
62 Torsion 4 2 1 15 -66.78237 -0.00001
63 Torsion 4 2 1 16 173.35033 -0.00001
64 Torsion 4 5 6 7 177.25936 -0.00001
65 Torsion 4 5 6 17 -3.31006 -0.00000
66 Torsion 4 5 10 9 -177.44313 0.00000
67 Torsion 4 5 10 11 2.16226 -0.00000
68 Torsion 5 6 7 8 -0.04923 -0.00000
69 Torsion 5 6 7 18 179.89959 -0.00000
70 Torsion 5 10 9 8 0.39425 0.00001
71 Torsion 5 10 9 20 -179.60872 0.00000
72 Torsion 5 10 11 12 169.78885 -0.00005
73 Torsion 5 10 11 13 -11.32154 -0.00004
74 Torsion 6 5 10 9 -0.64173 -0.00002
75 Torsion 6 5 10 11 178.96366 -0.00002
76 Torsion 6 7 8 9 -0.19054 -0.00001
77 Torsion 6 7 8 19 179.98108 0.00000
78 Torsion 7 6 5 10 0.47689 0.00001
79 Torsion 7 8 9 10 0.01181 0.00001
80 Torsion 7 8 9 20 -179.98509 0.00001
81 Torsion 8 7 6 17 -179.47170 -0.00001
82 Torsion 8 9 10 11 -179.25054 0.00001
83 Torsion 9 8 7 18 179.86111 -0.00001
84 Torsion 9 10 11 12 -10.60019 -0.00005
85 Torsion 9 10 11 13 168.28942 -0.00005
86 Torsion 10 5 6 17 179.90747 0.00002
87 Torsion 10 9 8 19 179.84068 -0.00000
88 Torsion 10 11 13 21 1.76087 0.00000
89 Torsion 11 10 9 20 0.74648 0.00000
90 Torsion 12 11 13 21 -179.33524 0.00000
91 Torsion 17 6 7 18 0.47712 -0.00001
92 Torsion 18 7 8 19 0.03273 0.00000
93 Torsion 19 8 9 20 -0.15622 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=pbe0 formula=C9H8O4 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 : 21
No. of electrons : 94
Alpha electrons : 47
Beta electrons : 47
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: 457
number of shells: 191
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-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.
--- ---------- --------- --------- ---------
C 0.70 49 20.0 434
O 0.60 49 18.0 434
H 0.35 45 21.0 434
Grid pruning is: on
Number of quadrature shells: 997
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 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.65183E-07
Largest S eigenvalue : 7.87561E-06
!! The overlap matrix has 5 vectors deemed linearly dependent with
eigenvalues:
4.65D-07 1.34D-06 3.49D-06 5.68D-06 7.88D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe0 formula=C9H8O4 charge=0 mult=1
Time after variat. SCF: 3924.1
Time prior to 1st pass: 3924.2
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.08 62083302
Stack Space remaining (MW): 62.26 62256188
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -648.1787979464 -1.43D+03 2.21D-05 3.51D-05 3983.5
d= 0,ls=0.0,diis 2 -648.1788038351 -5.89D-06 3.63D-06 1.58D-06 4042.7
d= 0,ls=0.0,diis 3 -648.1788036800 1.55D-07 2.31D-06 3.79D-06 4101.7
Total DFT energy = -648.178803679964
One electron energy = -2430.968729782153
Coulomb energy = 1088.276910084093
Exchange-Corr. energy = -85.539984371945
Nuclear repulsion energy = 780.053000390041
Numeric. integr. density = 93.999992941894
Total iterative time = 177.6s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.930167D+01
MO Center= -1.2D+00, 3.5D-01, 4.6D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.552835 4 O s 89 0.464187 4 O s
97 0.040708 4 O s
Vector 2 Occ=2.000000D+00 E=-1.925390D+01
MO Center= -9.1D-01, -2.3D+00, 1.5D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
349 0.552775 13 O s 350 0.464453 13 O s
358 0.031689 13 O s
Vector 3 Occ=2.000000D+00 E=-1.923219D+01
MO Center= -1.6D+00, 1.8D+00, -1.2D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.552749 3 O s 60 0.464515 3 O s
68 0.034500 3 O s
Vector 4 Occ=2.000000D+00 E=-1.919333D+01
MO Center= 1.1D+00, -3.0D+00, -5.0D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
320 0.552751 12 O s 321 0.464529 12 O s
329 0.034627 12 O s
Vector 5 Occ=2.000000D+00 E=-1.039210D+01
MO Center= -2.0D+00, 1.1D+00, -4.0D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565175 2 C s 31 0.455137 2 C s
39 0.078393 2 C s
Vector 6 Occ=2.000000D+00 E=-1.036349D+01
MO Center= 3.8D-01, -2.1D+00, -1.2D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
291 0.565209 11 C s 292 0.455025 11 C s
300 0.054847 11 C s 296 0.026050 11 C s
Vector 7 Occ=2.000000D+00 E=-1.032499D+01
MO Center= 1.6D-01, 4.7D-01, 3.6D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.565221 5 C s 118 0.454649 5 C s
126 0.047523 5 C s 122 0.029935 5 C s
Vector 8 Occ=2.000000D+00 E=-1.026777D+01
MO Center= 9.2D-01, -6.8D-01, 1.1D-01, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 0.565024 10 C s 263 0.454571 10 C s
271 0.037018 10 C s 267 0.032217 10 C s
Vector 9 Occ=2.000000D+00 E=-1.026000D+01
MO Center= -3.5D+00, 7.6D-01, -1.5D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565091 1 C s 2 0.455008 1 C s
10 0.055532 1 C s 14 0.031582 1 C s
6 0.027909 1 C s 43 -0.027391 2 C s
Vector 10 Occ=2.000000D+00 E=-1.025749D+01
MO Center= 2.1D+00, 1.8D+00, 5.3D-01, r^2= 8.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.556111 7 C s 176 0.447650 7 C s
146 0.097907 6 C s 147 0.078844 6 C s
184 0.041124 7 C s 180 0.031050 7 C s
Vector 11 Occ=2.000000D+00 E=-1.025556D+01
MO Center= 7.9D-01, 1.7D+00, 5.7D-01, r^2= 8.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.556532 6 C s 147 0.447861 6 C s
175 -0.097885 7 C s 176 -0.078747 7 C s
151 0.033955 6 C s 155 0.033541 6 C s
Vector 12 Occ=2.000000D+00 E=-1.025226D+01
MO Center= 2.3D+00, -5.3D-01, 6.8D-02, r^2= 5.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 0.561553 9 C s 234 0.451927 9 C s
204 0.062002 8 C s 205 0.049972 8 C s
238 0.033221 9 C s 242 0.031522 9 C s
Vector 13 Occ=2.000000D+00 E=-1.024919D+01
MO Center= 2.9D+00, 6.7D-01, 2.7D-01, r^2= 5.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 0.561247 8 C s 205 0.451741 8 C s
233 -0.062221 9 C s 234 -0.050005 9 C s
213 0.039483 8 C s 209 0.032696 8 C s
Vector 14 Occ=2.000000D+00 E=-1.182817D+00
MO Center= -1.3D+00, 7.2D-01, -3.8D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.418107 4 O s 97 0.255037 4 O s
64 0.230361 3 O s 35 0.197008 2 C s
68 0.147703 3 O s 89 -0.139957 4 O s
122 0.093424 5 C s 88 -0.090638 4 O s
31 -0.086163 2 C s 39 0.084829 2 C s
Vector 15 Occ=2.000000D+00 E=-1.141495D+00
MO Center= -2.7D-01, -2.1D+00, -5.1D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
354 0.407617 13 O s 325 0.242123 12 O s
358 0.241707 13 O s 296 0.221758 11 C s
350 -0.136706 13 O s 329 0.128292 12 O s
292 -0.095554 11 C s 349 -0.088636 13 O s
321 -0.082266 12 O s 64 -0.080847 3 O s
Vector 16 Occ=2.000000D+00 E=-1.097678D+00
MO Center= -1.5D+00, 1.2D+00, -5.6D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.416122 3 O s 93 -0.298116 4 O s
68 0.248358 3 O s 97 -0.197808 4 O s
60 -0.142072 3 O s 35 0.126165 2 C s
89 0.099498 4 O s 38 -0.094225 2 C pz
59 -0.092263 3 O s 37 0.086521 2 C py
Vector 17 Occ=2.000000D+00 E=-1.055916D+00
MO Center= 3.2D-01, -2.5D+00, -2.0D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 0.409108 12 O s 354 -0.315166 13 O s
329 0.281748 12 O s 358 -0.193551 13 O s
321 -0.140460 12 O s 297 0.111852 11 C px
350 0.105462 13 O s 296 0.098502 11 C s
320 -0.091127 12 O s 293 0.089259 11 C px
Vector 18 Occ=2.000000D+00 E=-9.176643D-01
MO Center= 1.3D+00, 4.9D-01, 2.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.215059 10 C s 122 0.213295 5 C s
238 0.200403 9 C s 151 0.196799 6 C s
180 0.197441 7 C s 209 0.183022 8 C s
93 -0.080571 4 O s 263 -0.080442 10 C s
271 0.078289 10 C s 118 -0.077420 5 C s
Vector 19 Occ=2.000000D+00 E=-8.319575D-01
MO Center= -9.6D-01, 7.0D-01, 7.8D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.271061 1 C s 35 0.201530 2 C s
209 0.181076 8 C s 122 -0.167490 5 C s
180 0.149457 7 C s 94 -0.126024 4 O px
68 -0.106956 3 O s 64 -0.104144 3 O s
238 0.104320 9 C s 2 -0.098545 1 C s
Vector 20 Occ=2.000000D+00 E=-8.128351D-01
MO Center= 1.1D+00, 3.5D-01, 2.6D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.278378 10 C s 151 -0.246324 6 C s
180 -0.223448 7 C s 238 0.200758 9 C s
263 -0.102105 10 C s 124 -0.088950 5 C py
147 0.088859 6 C s 6 0.086825 1 C s
296 0.085701 11 C s 176 0.084672 7 C s
Vector 21 Occ=2.000000D+00 E=-7.857387D-01
MO Center= -2.8D-01, 6.7D-01, 1.1D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.268138 1 C s 209 -0.233337 8 C s
122 0.190929 5 C s 151 0.173147 6 C s
238 -0.157250 9 C s 93 -0.111529 4 O s
2 -0.099373 1 C s 36 -0.090949 2 C px
205 0.085581 8 C s 10 0.080334 1 C s
Vector 22 Occ=2.000000D+00 E=-6.973384D-01
MO Center= -3.6D-01, 3.6D-01, 1.7D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.187673 4 O px 209 0.183964 8 C s
6 0.157508 1 C s 98 0.145694 4 O px
35 -0.143340 2 C s 296 -0.127368 11 C s
90 0.125116 4 O px 151 -0.121141 6 C s
267 -0.119502 10 C s 122 0.117166 5 C s
Vector 23 Occ=2.000000D+00 E=-6.807449D-01
MO Center= 1.2D+00, 2.5D-01, 2.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.239696 7 C s 238 -0.219234 9 C s
296 0.184095 11 C s 151 -0.154419 6 C s
124 -0.118597 5 C py 211 0.113027 8 C py
267 0.108105 10 C s 354 -0.104642 13 O s
268 -0.097998 10 C px 419 0.088561 18 H s
Vector 24 Occ=2.000000D+00 E=-6.450316D-01
MO Center= -3.3D-01, -1.5D+00, 1.6D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
355 0.246300 13 O px 296 0.207593 11 C s
351 0.164940 13 O px 359 0.158189 13 O px
449 -0.155664 21 H s 297 -0.130814 11 C px
325 -0.130776 12 O s 448 -0.127082 21 H s
356 -0.114768 13 O py 329 -0.109252 12 O s
Vector 25 Occ=2.000000D+00 E=-6.247037D-01
MO Center= 5.9D-01, 2.7D-01, 2.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.175657 5 C s 238 -0.149850 9 C s
269 0.146741 10 C py 35 0.142558 2 C s
123 0.127624 5 C px 151 -0.121738 6 C s
439 -0.103283 20 H s 265 0.100036 10 C py
242 -0.098314 9 C s 409 -0.097098 17 H s
Vector 26 Occ=2.000000D+00 E=-5.735085D-01
MO Center= 9.3D-01, -6.5D-02, 1.6D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.151101 8 C s 429 0.124264 19 H s
298 0.122425 11 C py 238 -0.120744 9 C s
93 -0.115459 4 O s 152 -0.115703 6 C px
356 0.108212 13 O py 296 0.106835 11 C s
180 -0.106008 7 C s 269 -0.105887 10 C py
Vector 27 Occ=2.000000D+00 E=-5.450974D-01
MO Center= -1.9D+00, 9.4D-01, -2.9D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.219228 2 C s 36 -0.165905 2 C px
65 -0.159713 3 O px 68 -0.159517 3 O s
7 0.152396 1 C px 14 -0.141500 1 C s
64 -0.134816 3 O s 69 -0.120805 3 O px
44 -0.113846 2 C px 32 -0.110805 2 C px
Vector 28 Occ=2.000000D+00 E=-5.427481D-01
MO Center= -3.9D-01, 8.2D-01, -1.4D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.192670 3 O s 68 0.171049 3 O s
35 -0.140533 2 C s 94 -0.140211 4 O px
67 -0.129203 3 O pz 95 -0.123880 4 O py
99 -0.117347 4 O py 98 -0.116314 4 O px
66 0.108118 3 O py 97 0.108082 4 O s
Vector 29 Occ=2.000000D+00 E=-5.365097D-01
MO Center= -7.4D-01, 6.0D-01, 5.3D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.199309 4 O pz 100 0.182893 4 O pz
92 0.134328 4 O pz 37 0.115791 2 C py
304 0.113556 11 C s 14 -0.112061 1 C s
66 0.102097 3 O py 38 0.092773 2 C pz
272 0.092486 10 C px 131 -0.091438 5 C px
Vector 30 Occ=2.000000D+00 E=-5.116596D-01
MO Center= 9.5D-01, 7.6D-01, 1.5D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.160424 7 C py 210 0.143025 8 C px
419 0.130221 18 H s 296 -0.120751 11 C s
178 0.110466 7 C py 429 0.103159 19 H s
269 0.100059 10 C py 124 -0.099073 5 C py
206 0.099377 8 C px 66 0.096084 3 O py
Vector 31 Occ=2.000000D+00 E=-4.974737D-01
MO Center= -7.1D-01, 6.6D-01, -1.3D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.159494 3 O pz 37 0.132087 2 C py
71 0.116802 3 O pz 181 -0.110313 7 C px
63 0.108903 3 O pz 379 0.104743 14 H s
211 -0.102239 8 C py 240 0.099597 9 C py
68 -0.097812 3 O s 9 0.097152 1 C pz
Vector 32 Occ=2.000000D+00 E=-4.763871D-01
MO Center= 4.5D-02, -1.7D+00, -1.3D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
299 0.223890 11 C pz 357 0.189483 13 O pz
361 0.161148 13 O pz 295 0.144433 11 C pz
353 0.126217 13 O pz 328 0.120273 12 O pz
327 -0.119065 12 O py 303 0.113223 11 C pz
332 0.103975 12 O pz 270 0.098814 10 C pz
Vector 33 Occ=2.000000D+00 E=-4.720195D-01
MO Center= 9.1D-01, -1.0D-01, 1.2D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.155680 6 C py 409 0.139418 17 H s
439 -0.139206 20 H s 240 0.122047 9 C py
239 -0.114105 9 C px 408 0.108489 17 H s
149 0.107084 6 C py 267 0.105071 10 C s
438 -0.104525 20 H s 122 -0.102056 5 C s
Vector 34 Occ=2.000000D+00 E=-4.644544D-01
MO Center= 6.4D-01, -1.4D+00, -1.5D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 0.214339 12 O s 325 0.188999 12 O s
327 -0.184244 12 O py 297 -0.136067 11 C px
323 -0.129872 12 O py 331 -0.125870 12 O py
326 0.120235 12 O px 328 -0.119264 12 O pz
298 0.114113 11 C py 239 -0.098431 9 C px
Vector 35 Occ=2.000000D+00 E=-4.569678D-01
MO Center= -2.1D+00, 4.7D-01, -3.0D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.174486 1 C py 399 0.149298 16 H s
96 -0.136854 4 O pz 68 0.135371 3 O s
66 0.126801 3 O py 67 -0.123046 3 O pz
389 -0.123470 15 H s 4 0.120766 1 C py
14 0.114477 1 C s 100 -0.114325 4 O pz
Vector 36 Occ=2.000000D+00 E=-4.481437D-01
MO Center= -1.7D+00, 7.6D-01, -6.1D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
399 0.184237 16 H s 7 -0.164656 1 C px
94 -0.141441 4 O px 9 -0.136682 1 C pz
98 -0.127412 4 O px 398 0.128003 16 H s
210 0.118570 8 C px 123 0.117546 5 C px
3 -0.112441 1 C px 93 0.108624 4 O s
Vector 37 Occ=2.000000D+00 E=-4.340056D-01
MO Center= -1.4D+00, 5.9D-01, 8.2D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.182053 4 O py 99 0.178967 4 O py
128 -0.157175 5 C py 379 -0.153785 14 H s
389 0.149640 15 H s 9 -0.148289 1 C pz
8 -0.126756 1 C py 91 0.123507 4 O py
66 0.108778 3 O py 211 -0.108225 8 C py
Vector 38 Occ=2.000000D+00 E=-4.286559D-01
MO Center= 6.1D-01, -4.3D-01, 2.1D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
356 0.221169 13 O py 358 -0.163956 13 O s
360 0.164382 13 O py 352 0.151011 13 O py
354 -0.137932 13 O s 181 0.130735 7 C px
419 0.122985 18 H s 152 -0.121524 6 C px
449 0.120233 21 H s 329 -0.110102 12 O s
Vector 39 Occ=2.000000D+00 E=-4.081161D-01
MO Center= 1.5D-01, 6.1D-01, -6.3D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.149128 3 O pz 183 -0.124944 7 C pz
125 -0.118405 5 C pz 71 0.116378 3 O pz
66 0.115637 3 O py 154 -0.115712 6 C pz
241 -0.113638 9 C pz 70 0.104767 3 O py
63 0.100542 3 O pz 37 0.099850 2 C py
Vector 40 Occ=2.000000D+00 E=-3.976360D-01
MO Center= 1.3D+00, 5.5D-01, 1.5D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.144103 7 C py 240 0.132556 9 C py
212 -0.115813 8 C pz 439 -0.115961 20 H s
211 -0.104140 8 C py 186 0.098625 7 C py
178 0.097334 7 C py 66 -0.092281 3 O py
124 0.090529 5 C py 236 0.089530 9 C py
Vector 41 Occ=2.000000D+00 E=-3.883285D-01
MO Center= 9.0D-01, -4.5D-02, 1.6D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
356 0.162366 13 O py 268 0.147279 10 C px
210 0.143834 8 C px 239 -0.142805 9 C px
360 0.127100 13 O py 429 0.122343 19 H s
352 0.110353 13 O py 152 0.109583 6 C px
181 -0.108644 7 C px 94 0.106852 4 O px
Vector 42 Occ=2.000000D+00 E=-3.631433D-01
MO Center= -1.3D-01, 2.6D-01, -2.5D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 0.224600 5 C py 95 -0.202104 4 O py
99 -0.201361 4 O py 91 -0.137085 4 O py
66 0.135031 3 O py 96 -0.134979 4 O pz
100 -0.135505 4 O pz 67 0.125472 3 O pz
356 -0.124959 13 O py 70 0.119391 3 O py
Vector 43 Occ=2.000000D+00 E=-3.393578D-01
MO Center= 6.8D-02, -2.2D+00, -9.6D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
357 0.304443 13 O pz 361 0.279177 13 O pz
328 -0.260243 12 O pz 332 -0.219976 12 O pz
353 0.202998 13 O pz 324 -0.173252 12 O pz
355 0.080880 13 O px 299 -0.078973 11 C pz
359 0.075027 13 O px 356 -0.072782 13 O py
Vector 44 Occ=2.000000D+00 E=-3.296067D-01
MO Center= -1.6D+00, 1.4D+00, -7.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.359324 3 O px 69 0.322611 3 O px
61 0.243389 3 O px 14 0.217108 1 C s
43 -0.164474 2 C s 44 0.145421 2 C px
95 -0.124857 4 O py 99 -0.114893 4 O py
67 0.113888 3 O pz 71 0.105617 3 O pz
Vector 45 Occ=2.000000D+00 E=-3.006414D-01
MO Center= 8.9D-01, -2.3D+00, -2.9D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
326 0.289269 12 O px 330 0.257655 12 O px
327 0.239084 12 O py 331 0.218389 12 O py
322 0.196847 12 O px 323 0.161857 12 O py
304 -0.123964 11 C s 355 0.123967 13 O px
269 0.122403 10 C py 300 -0.110622 11 C s
Vector 46 Occ=2.000000D+00 E=-2.908428D-01
MO Center= 1.3D+00, -6.8D-02, 1.4D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
270 0.222723 10 C pz 183 -0.198048 7 C pz
274 0.171779 10 C pz 187 -0.161191 7 C pz
241 0.141544 9 C pz 154 -0.140610 6 C pz
266 0.138960 10 C pz 328 -0.128992 12 O pz
179 -0.124841 7 C pz 327 0.123826 12 O py
Vector 47 Occ=2.000000D+00 E=-2.857642D-01
MO Center= 1.3D+00, 5.6D-01, 3.0D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.221015 5 C pz 212 -0.218574 8 C pz
129 0.188478 5 C pz 216 -0.181110 8 C pz
154 0.170958 6 C pz 241 -0.164554 9 C pz
158 0.139589 6 C pz 121 0.138237 5 C pz
208 -0.137787 8 C pz 245 -0.129432 9 C pz
Vector 48 Occ=0.000000D+00 E=-6.079484D-02
MO Center= 1.1D+00, -2.4D-01, 1.4D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 0.449287 10 C pz 133 -0.341277 5 C pz
187 0.270606 7 C pz 191 0.262989 7 C pz
274 0.244328 10 C pz 43 -0.228707 2 C s
131 -0.228660 5 C px 249 -0.225655 9 C pz
303 0.209160 11 C pz 183 0.201988 7 C pz
Vector 49 Occ=0.000000D+00 E=-3.531822D-02
MO Center= 3.2D-01, 8.0D-01, 7.1D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.659956 2 C s 14 -0.585099 1 C s
162 -0.459856 6 C pz 133 0.366906 5 C pz
131 0.360670 5 C px 217 0.330223 8 C s
160 -0.319329 6 C px 188 0.306159 7 C s
41 -0.281091 2 C py 249 -0.281497 9 C pz
Vector 50 Occ=0.000000D+00 E=-1.647788D-02
MO Center= -9.8D-01, 9.4D-01, 2.4D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.004569 1 C s 381 -0.721796 14 H s
411 -0.683897 17 H s 217 0.542502 8 C s
131 0.490595 5 C px 160 -0.410123 6 C px
44 0.391449 2 C px 391 0.340820 15 H s
42 0.319946 2 C pz 161 0.318566 6 C py
Vector 51 Occ=0.000000D+00 E=-1.086131D-02
MO Center= -2.8D+00, 8.0D-01, 4.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.619103 1 C s 217 1.283640 8 C s
381 -1.216038 14 H s 43 -1.209208 2 C s
411 -1.163870 17 H s 391 -1.036623 15 H s
160 -0.932814 6 C px 401 -0.629347 16 H s
246 0.571099 9 C s 190 0.512796 7 C py
Vector 52 Occ=0.000000D+00 E= 1.329456D-03
MO Center= 2.3D+00, 2.1D+00, 5.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.093039 1 C s 43 -2.470933 2 C s
421 2.446864 18 H s 217 -2.222438 8 C s
190 -1.794223 7 C py 431 1.797095 19 H s
131 -1.473306 5 C px 188 -1.180089 7 C s
160 1.031093 6 C px 411 0.964429 17 H s
Vector 53 Occ=0.000000D+00 E= 1.711788D-02
MO Center= 1.4D+00, 9.6D-01, 5.2D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
411 3.422482 17 H s 217 2.790699 8 C s
431 -2.687813 19 H s 161 -2.224541 6 C py
159 -2.198996 6 C s 218 1.927943 8 C px
441 -1.890132 20 H s 189 -1.817493 7 C px
248 -1.639873 9 C py 421 1.091397 18 H s
Vector 54 Occ=0.000000D+00 E= 2.551116D-02
MO Center= -2.3D+00, 6.9D-01, 3.2D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.265297 1 C s 43 -4.479186 2 C s
401 -2.740960 16 H s 451 1.885888 21 H s
411 1.840249 17 H s 131 -1.744636 5 C px
160 1.577558 6 C px 248 1.366408 9 C py
421 -1.260682 18 H s 161 -1.251912 6 C py
Vector 55 Occ=0.000000D+00 E= 3.273246D-02
MO Center= -1.9D+00, 4.8D-01, 1.5D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.738456 1 C s 43 -4.749528 2 C s
381 -3.172140 14 H s 44 2.372633 2 C px
431 -2.139588 19 H s 15 1.787970 1 C px
411 1.752374 17 H s 218 1.687925 8 C px
160 1.635119 6 C px 391 1.593341 15 H s
Vector 56 Occ=0.000000D+00 E= 3.357510D-02
MO Center= 3.0D-01, 8.6D-01, 2.2D-01, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
421 -4.404530 18 H s 14 4.372305 1 C s
43 -3.484840 2 C s 190 3.376761 7 C py
411 2.865559 17 H s 441 2.877146 20 H s
248 2.245309 9 C py 161 -2.216644 6 C py
277 -1.551138 10 C py 401 1.507760 16 H s
Vector 57 Occ=0.000000D+00 E= 4.344271D-02
MO Center= 5.0D-01, -5.5D-01, 9.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 1.582937 15 H s 401 -1.249054 16 H s
14 -1.113649 1 C s 451 -0.901784 21 H s
431 0.868908 19 H s 220 0.786394 8 C pz
191 -0.778397 7 C pz 133 -0.774512 5 C pz
421 -0.686033 18 H s 162 0.674524 6 C pz
Vector 58 Occ=0.000000D+00 E= 4.654312D-02
MO Center= -4.8D-01, 3.3D-01, 2.5D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.525326 1 C s 43 -5.046848 2 C s
391 -2.173166 15 H s 401 2.175951 16 H s
44 2.082970 2 C px 188 -1.998124 7 C s
441 -1.931295 20 H s 421 1.810816 18 H s
411 -1.726718 17 H s 131 -1.590142 5 C px
Vector 59 Occ=0.000000D+00 E= 5.074487D-02
MO Center= 4.2D-01, 7.4D-03, 1.0D-01, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.862815 1 C s 43 -7.849358 2 C s
218 -4.418065 8 C px 431 4.343226 19 H s
441 -4.221012 20 H s 217 4.133779 8 C s
159 -3.887883 6 C s 44 3.851588 2 C px
247 3.183914 9 C px 15 3.009994 1 C px
Vector 60 Occ=0.000000D+00 E= 5.765422D-02
MO Center= 2.2D-01, 7.3D-01, -4.2D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.631041 1 C s 44 4.142699 2 C px
217 -3.412232 8 C s 160 2.781403 6 C px
431 -2.759545 19 H s 421 2.686813 18 H s
441 2.665843 20 H s 159 2.591786 6 C s
190 -2.546158 7 C py 381 2.392875 14 H s
Vector 61 Occ=0.000000D+00 E= 6.265491D-02
MO Center= -5.6D-01, 1.4D-01, 7.8D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 4.329185 5 C px 451 2.728234 21 H s
391 -2.709358 15 H s 14 2.195679 1 C s
411 -2.088137 17 H s 401 2.048805 16 H s
101 1.814667 4 O s 160 -1.602971 6 C px
161 1.565058 6 C py 132 -1.294560 5 C py
Vector 62 Occ=0.000000D+00 E= 7.114520D-02
MO Center= -1.5D-02, 8.2D-01, -6.7D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
411 3.224759 17 H s 160 2.814615 6 C px
421 -2.699547 18 H s 188 -2.224557 7 C s
431 2.222270 19 H s 304 1.807709 11 C s
381 -1.705895 14 H s 190 1.645751 7 C py
247 1.532806 9 C px 159 -1.497999 6 C s
Vector 63 Occ=0.000000D+00 E= 8.025683D-02
MO Center= -5.8D-01, -7.2D-01, 1.1D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.543378 2 C s 14 -6.903208 1 C s
131 5.006984 5 C px 217 4.634430 8 C s
441 -4.426512 20 H s 160 -3.789459 6 C px
188 3.411474 7 C s 248 -3.178368 9 C py
159 -3.160411 6 C s 15 -3.037685 1 C px
Vector 64 Occ=0.000000D+00 E= 8.418865D-02
MO Center= 3.8D-01, 1.8D-01, -2.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 3.160388 10 C pz 133 -2.528569 5 C pz
14 -2.179673 1 C s 411 1.888911 17 H s
304 -1.790461 11 C s 307 -1.798712 11 C pz
188 1.705862 7 C s 249 -1.671589 9 C pz
131 -1.565728 5 C px 45 -1.542216 2 C py
Vector 65 Occ=0.000000D+00 E= 9.307989D-02
MO Center= -1.9D+00, 4.8D-01, 1.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 6.108371 7 C s 304 -5.084994 11 C s
217 5.039155 8 C s 381 -3.710343 14 H s
17 3.581371 1 C pz 160 -3.336378 6 C px
44 -3.057119 2 C px 130 -2.976499 5 C s
277 -2.824803 10 C py 246 -2.158832 9 C s
Vector 66 Occ=0.000000D+00 E= 9.436013D-02
MO Center= -6.9D-01, 7.6D-01, -4.3D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.677453 1 C s 44 3.792762 2 C px
131 2.901486 5 C px 46 2.475376 2 C pz
421 2.333013 18 H s 190 -2.299221 7 C py
133 2.218820 5 C pz 278 -2.187467 10 C pz
217 -2.038216 8 C s 16 1.990997 1 C py
Vector 67 Occ=0.000000D+00 E= 1.006577D-01
MO Center= -1.3D+00, 9.9D-02, -3.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.322604 2 C s 304 15.371468 11 C s
188 -10.868861 7 C s 14 -9.978076 1 C s
159 -6.819298 6 C s 277 6.657155 10 C py
219 6.460994 8 C py 247 5.356419 9 C px
190 5.169722 7 C py 15 -4.797615 1 C px
Vector 68 Occ=0.000000D+00 E= 1.047192D-01
MO Center= 1.6D+00, 1.1D+00, 3.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 8.817533 8 C s 131 6.106138 5 C px
190 5.435763 7 C py 159 -4.590426 6 C s
160 -4.335016 6 C px 14 3.928702 1 C s
421 -3.863742 18 H s 219 3.475518 8 C py
304 3.441320 11 C s 44 3.222319 2 C px
Vector 69 Occ=0.000000D+00 E= 1.079059D-01
MO Center= -4.6D-01, 7.1D-01, 3.3D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.831900 6 C s 217 -10.729871 8 C s
189 6.589112 7 C px 131 -5.327768 5 C px
161 4.954888 6 C py 275 4.862485 10 C s
130 4.614523 5 C s 411 -4.475584 17 H s
190 -4.347609 7 C py 43 3.693089 2 C s
Vector 70 Occ=0.000000D+00 E= 1.164585D-01
MO Center= -2.9D-01, 6.2D-01, 2.7D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.487979 1 C s 217 17.433988 8 C s
188 14.048696 7 C s 304 -12.958762 11 C s
43 -12.421501 2 C s 160 -9.953866 6 C px
130 -6.292271 5 C s 44 5.798509 2 C px
132 -5.667854 5 C py 159 -5.576130 6 C s
Vector 71 Occ=0.000000D+00 E= 1.225993D-01
MO Center= 9.0D-01, 3.9D-01, 3.6D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 6.747745 7 C s 304 -6.117915 11 C s
160 -5.589514 6 C px 411 -4.836872 17 H s
218 -4.285133 8 C px 431 3.715613 19 H s
246 -3.558706 9 C s 130 -3.498868 5 C s
276 -3.192649 10 C px 451 3.139724 21 H s
Vector 72 Occ=0.000000D+00 E= 1.242074D-01
MO Center= 1.6D+00, -1.2D-01, 2.6D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 -15.315235 11 C s 188 15.230788 7 C s
218 10.427321 8 C px 159 10.251999 6 C s
219 -8.610292 8 C py 431 -8.319280 19 H s
43 8.236233 2 C s 14 -7.417125 1 C s
247 -7.450910 9 C px 246 -6.093239 9 C s
Vector 73 Occ=0.000000D+00 E= 1.290888D-01
MO Center= 8.9D-01, 7.0D-01, 2.8D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
411 5.983150 17 H s 217 5.930318 8 C s
161 -4.702802 6 C py 431 -4.166354 19 H s
218 3.927164 8 C px 159 -3.330761 6 C s
44 -3.037278 2 C px 248 -2.954076 9 C py
189 -2.902947 7 C px 391 -2.460274 15 H s
Vector 74 Occ=0.000000D+00 E= 1.316288D-01
MO Center= 1.8D+00, 1.2D+00, 4.1D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 11.101275 11 C s 190 10.911797 7 C py
188 -9.845221 7 C s 421 -9.598772 18 H s
43 -6.983044 2 C s 159 -6.399817 6 C s
248 6.269490 9 C py 219 5.432556 8 C py
441 4.733974 20 H s 277 4.645312 10 C py
Vector 75 Occ=0.000000D+00 E= 1.363888D-01
MO Center= 4.5D-01, -5.5D-02, 4.5D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 7.595854 8 C s 14 -6.274069 1 C s
441 -4.914382 20 H s 44 -4.775747 2 C px
189 -4.623143 7 C px 248 -4.306580 9 C py
451 -4.171513 21 H s 160 -3.570137 6 C px
131 -3.360125 5 C px 246 3.221308 9 C s
Vector 76 Occ=0.000000D+00 E= 1.395842D-01
MO Center= -1.1D-01, 4.8D-01, 2.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.771070 8 C s 159 -3.781611 6 C s
160 -3.178042 6 C px 381 2.712076 14 H s
17 -2.692401 1 C pz 401 -2.681621 16 H s
451 2.597181 21 H s 14 -2.574561 1 C s
189 -2.446555 7 C px 411 -2.164462 17 H s
Vector 77 Occ=0.000000D+00 E= 1.415492D-01
MO Center= -1.1D+00, 6.9D-01, 2.7D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 21.365785 1 C s 43 -14.732524 2 C s
188 -10.348260 7 C s 160 8.010072 6 C px
44 5.977783 2 C px 217 -5.324879 8 C s
304 4.913475 11 C s 130 4.505357 5 C s
401 -4.367434 16 H s 411 4.284759 17 H s
Vector 78 Occ=0.000000D+00 E= 1.465399D-01
MO Center= 2.1D-01, -5.2D-01, 9.2D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 14.958750 8 C s 159 -9.143958 6 C s
14 -8.268140 1 C s 189 -7.269913 7 C px
160 -7.031189 6 C px 190 5.480654 7 C py
391 4.320404 15 H s 304 4.208506 11 C s
219 3.759135 8 C py 246 3.306051 9 C s
Vector 79 Occ=0.000000D+00 E= 1.514636D-01
MO Center= -1.0D+00, 1.3D+00, -9.0D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.542646 1 C s 44 8.776465 2 C px
43 -6.704088 2 C s 217 -6.434185 8 C s
160 5.594851 6 C px 133 4.390332 5 C pz
401 4.087947 16 H s 15 3.984371 1 C px
162 -3.873897 6 C pz 451 -3.753615 21 H s
Vector 80 Occ=0.000000D+00 E= 1.525415D-01
MO Center= 5.9D-01, -1.2D-01, 2.0D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 7.969385 20 H s 247 -7.107393 9 C px
217 -6.279838 8 C s 219 -6.274235 8 C py
248 6.149131 9 C py 14 -5.989849 1 C s
44 -5.813478 2 C px 189 5.471305 7 C px
305 -4.850623 11 C px 131 -4.824691 5 C px
Vector 81 Occ=0.000000D+00 E= 1.597729D-01
MO Center= -6.6D-01, 2.3D-01, 3.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.557585 1 C s 43 -17.450071 2 C s
217 -8.144603 8 C s 44 7.711926 2 C px
160 6.776574 6 C px 188 -5.852341 7 C s
132 4.875885 5 C py 248 4.634284 9 C py
15 4.390132 1 C px 381 -4.192971 14 H s
Vector 82 Occ=0.000000D+00 E= 1.646273D-01
MO Center= 6.8D-01, -8.0D-01, -2.1D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.125881 2 C s 14 -13.474040 1 C s
188 8.291239 7 C s 304 -7.483677 11 C s
217 6.626657 8 C s 130 -6.404046 5 C s
218 6.226896 8 C px 431 -5.671057 19 H s
246 -5.305517 9 C s 305 5.323906 11 C px
Vector 83 Occ=0.000000D+00 E= 1.710861D-01
MO Center= -6.5D-01, 5.8D-01, 5.9D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 12.015206 8 C s 159 -8.717521 6 C s
219 8.705460 8 C py 189 -8.118222 7 C px
188 -6.958544 7 C s 304 4.805214 11 C s
160 -4.738598 6 C px 246 4.523080 9 C s
391 4.352399 15 H s 277 4.009868 10 C py
Vector 84 Occ=0.000000D+00 E= 1.729298D-01
MO Center= -3.8D-01, 3.6D-01, 4.1D-02, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 26.436355 8 C s 159 -19.297346 6 C s
160 -13.348745 6 C px 189 -10.596077 7 C px
190 10.610985 7 C py 218 -9.370600 8 C px
275 -9.314906 10 C s 131 9.094090 5 C px
441 -8.770408 20 H s 130 -8.585504 5 C s
Vector 85 Occ=0.000000D+00 E= 1.842362D-01
MO Center= -2.3D-01, 2.7D-01, 2.2D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.166943 1 C s 217 -12.776575 8 C s
188 -12.610525 7 C s 43 -8.229452 2 C s
161 7.903723 6 C py 44 7.247639 2 C px
159 7.255597 6 C s 218 6.971744 8 C px
411 -6.634319 17 H s 160 5.624846 6 C px
Vector 86 Occ=0.000000D+00 E= 1.873543D-01
MO Center= -3.0D-02, 4.4D-01, -1.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 34.381997 1 C s 43 -29.783225 2 C s
44 14.612118 2 C px 217 11.238646 8 C s
15 8.937918 1 C px 160 -7.379949 6 C px
159 -6.992862 6 C s 304 -5.929888 11 C s
218 -4.360580 8 C px 131 4.283128 5 C px
Vector 87 Occ=0.000000D+00 E= 1.910497D-01
MO Center= 8.7D-01, 4.8D-01, 2.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 24.516950 8 C s 159 -18.157468 6 C s
189 -15.567431 7 C px 304 9.497756 11 C s
275 -8.355844 10 C s 219 8.168926 8 C py
190 7.334416 7 C py 43 -6.981173 2 C s
131 -6.968407 5 C px 161 -6.419569 6 C py
Vector 88 Occ=0.000000D+00 E= 1.941763D-01
MO Center= 7.0D-01, 6.0D-01, 2.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.933458 1 C s 44 14.533200 2 C px
131 11.849742 5 C px 277 -7.449889 10 C py
130 -6.120118 5 C s 246 -4.939403 9 C s
43 -4.741488 2 C s 15 4.051254 1 C px
133 3.949857 5 C pz 247 3.321478 9 C px
Vector 89 Occ=0.000000D+00 E= 1.975284D-01
MO Center= 1.5D-01, 1.1D-01, 2.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -23.866152 2 C s 14 23.319242 1 C s
217 17.201990 8 C s 159 -9.487265 6 C s
131 -8.712162 5 C px 189 -8.738515 7 C px
44 8.641934 2 C px 304 -8.033848 11 C s
132 -4.974921 5 C py 247 -4.916035 9 C px
Vector 90 Occ=0.000000D+00 E= 2.016432D-01
MO Center= -1.8D-01, 1.4D-02, 4.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 -23.485765 11 C s 188 22.965263 7 C s
14 18.757258 1 C s 43 -18.253962 2 C s
277 -12.649130 10 C py 246 -11.194775 9 C s
276 -11.136526 10 C px 219 -10.903979 8 C py
130 -7.630328 5 C s 133 -7.235224 5 C pz
Vector 91 Occ=0.000000D+00 E= 2.062312D-01
MO Center= 4.9D-01, 3.8D-01, 3.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 25.898396 1 C s 217 -25.961573 8 C s
43 -25.653263 2 C s 159 16.831719 6 C s
188 -16.494731 7 C s 189 13.465171 7 C px
130 13.129831 5 C s 160 12.487637 6 C px
161 10.146405 6 C py 304 9.397769 11 C s
Vector 92 Occ=0.000000D+00 E= 2.138586D-01
MO Center= -9.9D-01, 9.2D-02, 1.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 29.400226 8 C s 159 -18.291144 6 C s
43 -17.212481 2 C s 14 15.729452 1 C s
189 -13.090921 7 C px 160 -11.851747 6 C px
130 -9.304841 5 C s 188 8.495876 7 C s
275 -7.126136 10 C s 161 -6.732202 6 C py
Vector 93 Occ=0.000000D+00 E= 2.164656D-01
MO Center= 3.7D-01, 2.8D-01, -5.0D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 26.312051 1 C s 44 17.218987 2 C px
278 -10.557766 10 C pz 43 -9.857935 2 C s
133 9.656745 5 C pz 217 -9.419124 8 C s
131 8.563226 5 C px 160 8.129971 6 C px
15 6.224357 1 C px 132 -6.123622 5 C py
Vector 94 Occ=0.000000D+00 E= 2.274692D-01
MO Center= -3.7D-01, 8.4D-01, -1.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 38.393136 8 C s 160 -24.281596 6 C px
188 19.691989 7 C s 159 -18.080630 6 C s
43 -15.420021 2 C s 189 -13.640187 7 C px
130 -11.899961 5 C s 276 -10.573727 10 C px
304 -9.907301 11 C s 278 -8.757213 10 C pz
Vector 95 Occ=0.000000D+00 E= 2.410629D-01
MO Center= 3.2D-01, -5.0D-01, 4.7D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -7.326751 8 C s 131 6.727528 5 C px
189 5.932187 7 C px 304 5.167397 11 C s
133 5.110151 5 C pz 159 4.217572 6 C s
277 4.048314 10 C py 305 4.018974 11 C px
43 3.989917 2 C s 161 3.959366 6 C py
Vector 96 Occ=0.000000D+00 E= 2.431034D-01
MO Center= -6.0D-01, 7.3D-01, 2.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 45.921777 8 C s 159 -29.514809 6 C s
160 -24.627179 6 C px 189 -18.877304 7 C px
130 -15.207017 5 C s 131 14.920850 5 C px
190 14.271390 7 C py 275 -11.968017 10 C s
188 10.094049 7 C s 14 9.569468 1 C s
Vector 97 Occ=0.000000D+00 E= 2.497071D-01
MO Center= 8.2D-01, 2.7D-01, 5.7D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -35.405800 8 C s 159 34.004589 6 C s
304 -29.459401 11 C s 188 28.870418 7 C s
14 -23.946659 1 C s 219 -23.619470 8 C py
43 19.883363 2 C s 189 19.445920 7 C px
246 -16.528695 9 C s 190 -16.174685 7 C py
Vector 98 Occ=0.000000D+00 E= 2.537027D-01
MO Center= 1.3D+00, 1.7D-01, 2.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 36.685097 8 C s 159 -30.540777 6 C s
189 -21.663962 7 C px 219 17.017499 8 C py
304 15.608264 11 C s 190 14.719754 7 C py
275 -12.798858 10 C s 131 12.040131 5 C px
161 -11.093975 6 C py 160 -10.269505 6 C px
Vector 99 Occ=0.000000D+00 E= 2.600978D-01
MO Center= 5.0D-01, 2.7D-02, 1.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 -44.514428 11 C s 188 42.814994 7 C s
219 -18.825266 8 C py 247 -16.874416 9 C px
277 -15.961321 10 C py 159 15.420250 6 C s
14 14.111461 1 C s 246 -12.549193 9 C s
248 -10.911641 9 C py 306 -9.958179 11 C py
Vector 100 Occ=0.000000D+00 E= 2.665167D-01
MO Center= 2.4D-01, -2.5D-01, -1.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 48.808181 7 C s 304 -42.741051 11 C s
217 35.404202 8 C s 160 -20.538252 6 C px
130 -16.869104 5 C s 276 -14.822480 10 C px
132 -14.616394 5 C py 248 -14.575128 9 C py
277 -13.845831 10 C py 247 -13.511002 9 C px
Vector 101 Occ=0.000000D+00 E= 2.733258D-01
MO Center= -1.2D+00, 2.1D-01, -2.6D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 26.127841 8 C s 188 22.485240 7 C s
160 -16.026431 6 C px 130 -14.727041 5 C s
131 13.500869 5 C px 159 -13.165875 6 C s
304 -12.961385 11 C s 43 12.023925 2 C s
14 -10.059017 1 C s 189 -9.010153 7 C px
Vector 102 Occ=0.000000D+00 E= 2.833724D-01
MO Center= 7.8D-01, 1.4D+00, 4.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 17.784407 7 C s 304 -17.306383 11 C s
131 11.829012 5 C px 160 -11.819722 6 C px
43 10.969618 2 C s 190 -11.002790 7 C py
130 -10.797115 5 C s 217 9.741923 8 C s
421 8.868199 18 H s 276 -8.091795 10 C px
Vector 103 Occ=0.000000D+00 E= 2.892106D-01
MO Center= 5.0D-01, -6.6D-01, 3.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -14.857026 7 C s 160 13.542785 6 C px
131 -11.942942 5 C px 217 -10.534304 8 C s
304 9.938468 11 C s 130 9.388862 5 C s
246 7.828195 9 C s 247 7.754928 9 C px
441 -6.672269 20 H s 14 6.614015 1 C s
Vector 104 Occ=0.000000D+00 E= 2.919528D-01
MO Center= -6.5D-01, -3.6D-01, -7.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.646807 2 C s 14 -12.592963 1 C s
39 6.323190 2 C s 44 -5.154153 2 C px
72 -4.367162 3 O s 101 -4.093705 4 O s
15 -3.965046 1 C px 277 3.259217 10 C py
248 -2.622992 9 C py 391 -2.378667 15 H s
Vector 105 Occ=0.000000D+00 E= 3.017637D-01
MO Center= -7.4D-01, 1.1D-01, -3.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 7.989470 8 C s 159 -7.160474 6 C s
218 -6.522273 8 C px 131 6.284106 5 C px
160 -6.190590 6 C px 247 5.386667 9 C px
219 4.629385 8 C py 43 3.928283 2 C s
275 -3.935554 10 C s 248 -3.811909 9 C py
Vector 106 Occ=0.000000D+00 E= 3.082075D-01
MO Center= -3.4D-01, -1.2D+00, 2.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 25.642284 1 C s 43 -15.288933 2 C s
159 -15.132746 6 C s 217 12.740745 8 C s
188 -11.579821 7 C s 44 11.158947 2 C px
190 9.397201 7 C py 219 8.288758 8 C py
247 8.088274 9 C px 304 7.798588 11 C s
Vector 107 Occ=0.000000D+00 E= 3.112505D-01
MO Center= 4.8D-01, -1.4D-01, 2.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 44.064701 8 C s 159 -29.992389 6 C s
189 -21.414356 7 C px 160 -17.572988 6 C px
161 -14.598184 6 C py 190 13.734626 7 C py
275 -13.221679 10 C s 219 10.631710 8 C py
130 -10.428613 5 C s 248 -9.798289 9 C py
Vector 108 Occ=0.000000D+00 E= 3.129469D-01
MO Center= 3.4D-01, -1.8D+00, -4.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
306 -5.266982 11 C py 14 5.095033 1 C s
304 -4.904324 11 C s 218 4.730955 8 C px
190 -4.506608 7 C py 248 -3.966621 9 C py
188 3.912145 7 C s 132 -3.528317 5 C py
450 -3.099106 21 H s 431 -3.020041 19 H s
Vector 109 Occ=0.000000D+00 E= 3.174618D-01
MO Center= -8.7D-01, 4.5D-01, -5.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 23.455792 1 C s 217 22.102141 8 C s
43 -18.089903 2 C s 160 -13.589776 6 C px
159 -11.444519 6 C s 304 -9.975507 11 C s
188 9.740398 7 C s 218 -7.919151 8 C px
130 -7.319110 5 C s 189 -6.728788 7 C px
Vector 110 Occ=0.000000D+00 E= 3.218288D-01
MO Center= -5.3D-01, -8.5D-01, 1.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 11.450178 8 C s 159 -9.528122 6 C s
304 8.802902 11 C s 218 -8.079581 8 C px
160 -7.502685 6 C px 276 -6.010614 10 C px
247 5.872586 9 C px 362 -5.588346 13 O s
189 -5.230163 7 C px 101 -5.006948 4 O s
Vector 111 Occ=0.000000D+00 E= 3.244908D-01
MO Center= -3.8D-01, 7.0D-01, -2.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 29.568328 1 C s 43 -28.372410 2 C s
159 14.680072 6 C s 217 -14.257832 8 C s
218 11.106588 8 C px 160 10.584857 6 C px
131 -9.046926 5 C px 275 8.252399 10 C s
277 -8.084271 10 C py 190 -7.856236 7 C py
Vector 112 Occ=0.000000D+00 E= 3.306790D-01
MO Center= 6.8D-01, -7.6D-01, -2.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 36.037516 8 C s 160 -20.415565 6 C px
43 -19.378883 2 C s 159 -18.831611 6 C s
189 -13.815634 7 C px 218 -12.777025 8 C px
14 11.883314 1 C s 188 11.566508 7 C s
130 -8.716410 5 C s 275 -7.748452 10 C s
Vector 113 Occ=0.000000D+00 E= 3.395062D-01
MO Center= 3.9D-02, 2.7D-01, 3.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.714474 1 C s 188 -13.779288 7 C s
217 -12.611187 8 C s 43 -11.650613 2 C s
304 11.453427 11 C s 132 11.106784 5 C py
160 11.121683 6 C px 44 9.991779 2 C px
276 9.459272 10 C px 411 7.896563 17 H s
Vector 114 Occ=0.000000D+00 E= 3.418622D-01
MO Center= 4.8D-01, 3.8D-01, -9.6D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.002669 1 C s 44 9.757472 2 C px
248 -9.380381 9 C py 304 -9.366003 11 C s
190 -7.000985 7 C py 217 6.834873 8 C s
131 6.681213 5 C px 161 6.479423 6 C py
132 -6.070298 5 C py 411 -5.740934 17 H s
Vector 115 Occ=0.000000D+00 E= 3.541886D-01
MO Center= -4.1D-01, -2.1D-02, 6.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.360532 4 O s 131 7.496468 5 C px
276 -5.912067 10 C px 247 5.816761 9 C px
218 -5.646493 8 C px 14 4.309609 1 C s
441 -4.181690 20 H s 132 -3.802908 5 C py
431 3.425552 19 H s 184 -3.000113 7 C s
Vector 116 Occ=0.000000D+00 E= 3.562640D-01
MO Center= -3.5D-01, -4.0D-01, -4.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -18.105340 2 C s 14 17.690065 1 C s
217 -13.303807 8 C s 159 11.738337 6 C s
190 -9.790062 7 C py 362 -7.377396 13 O s
277 -6.921515 10 C py 305 -6.641690 11 C px
275 6.352540 10 C s 160 6.076069 6 C px
Vector 117 Occ=0.000000D+00 E= 3.587511D-01
MO Center= 1.2D+00, -6.7D-01, -1.3D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 23.154542 7 C s 14 -19.161349 1 C s
304 -18.512009 11 C s 43 16.460308 2 C s
217 16.416785 8 C s 248 -11.734920 9 C py
189 -10.069934 7 C px 44 -9.592652 2 C px
130 -9.031953 5 C s 218 7.957328 8 C px
Vector 118 Occ=0.000000D+00 E= 3.644256D-01
MO Center= 1.7D-01, -7.7D-01, 3.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.981041 2 C s 14 -15.493854 1 C s
188 9.814257 7 C s 190 -8.100209 7 C py
246 -7.868623 9 C s 277 -7.544323 10 C py
304 -7.320311 11 C s 101 6.715049 4 O s
130 -6.463578 5 C s 44 -5.848094 2 C px
Vector 119 Occ=0.000000D+00 E= 3.730289D-01
MO Center= 4.3D-01, -5.7D-01, -1.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 22.005733 8 C s 160 -14.321560 6 C px
159 -13.090972 6 C s 362 -12.406548 13 O s
247 12.265503 9 C px 276 -10.670062 10 C px
218 -10.572635 8 C px 219 9.212216 8 C py
304 8.736719 11 C s 441 -8.258177 20 H s
Vector 120 Occ=0.000000D+00 E= 3.840379D-01
MO Center= -5.2D-01, 5.6D-01, -3.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.727139 1 C s 44 10.992132 2 C px
188 -6.526655 7 C s 160 5.694370 6 C px
217 -4.938992 8 C s 271 4.468611 10 C s
184 -3.562401 7 C s 101 -3.518606 4 O s
102 3.487636 4 O px 43 -3.465715 2 C s
Vector 121 Occ=0.000000D+00 E= 3.897495D-01
MO Center= 3.2D-01, 3.0D-01, -2.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 7.941804 5 C px 304 -7.950318 11 C s
218 7.188881 8 C px 44 6.851109 2 C px
271 -6.071622 10 C s 188 5.843256 7 C s
247 -5.258233 9 C px 43 5.033236 2 C s
14 4.380997 1 C s 130 -4.362885 5 C s
Vector 122 Occ=0.000000D+00 E= 4.015709D-01
MO Center= -1.4D+00, 1.8D-01, 4.8D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 25.663174 2 C s 14 -22.873924 1 C s
217 -18.834666 8 C s 160 12.799767 6 C px
44 -11.318545 2 C px 159 10.015580 6 C s
362 -9.504981 13 O s 304 7.840834 11 C s
450 7.613914 21 H s 189 6.138631 7 C px
Vector 123 Occ=0.000000D+00 E= 4.223647D-01
MO Center= 1.5D-01, 2.3D-01, 2.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 16.920506 8 C s 160 -12.320285 6 C px
159 -10.085368 6 C s 44 -8.065209 2 C px
190 7.968151 7 C py 218 -7.315938 8 C px
131 7.127263 5 C px 14 -6.508306 1 C s
188 6.500448 7 C s 276 -6.211079 10 C px
Vector 124 Occ=0.000000D+00 E= 4.273672D-01
MO Center= 2.9D-01, -1.2D+00, 8.7D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.954487 2 C s 159 -12.874393 6 C s
217 12.662115 8 C s 14 -12.072029 1 C s
304 10.248063 11 C s 190 7.181992 7 C py
189 -6.971505 7 C px 219 6.944771 8 C py
101 6.562410 4 O s 275 -6.403031 10 C s
Vector 125 Occ=0.000000D+00 E= 4.344842D-01
MO Center= -1.1D+00, 6.3D-02, -1.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 5.681873 5 C px 277 5.569675 10 C py
10 4.694509 1 C s 247 3.982717 9 C px
155 -3.932643 6 C s 39 3.799868 2 C s
304 3.620043 11 C s 14 3.479268 1 C s
72 -3.477067 3 O s 188 -3.089774 7 C s
Vector 126 Occ=0.000000D+00 E= 4.419438D-01
MO Center= -2.9D-01, 5.7D-02, -2.0D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 17.106825 8 C s 188 12.101249 7 C s
160 -10.577349 6 C px 43 -9.383554 2 C s
130 -9.154355 5 C s 159 -8.615578 6 C s
277 -8.354248 10 C py 14 7.925486 1 C s
304 -7.664720 11 C s 126 6.400352 5 C s
Vector 127 Occ=0.000000D+00 E= 4.502334D-01
MO Center= -1.3D+00, 7.8D-01, -1.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 -7.416526 11 C s 188 6.830259 7 C s
72 5.946197 3 O s 131 5.772647 5 C px
242 -5.274989 9 C s 10 -5.190303 1 C s
362 4.781679 13 O s 248 -4.711053 9 C py
217 4.597378 8 C s 132 -3.742727 5 C py
Vector 128 Occ=0.000000D+00 E= 4.542430D-01
MO Center= 8.9D-01, 8.4D-01, 2.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 13.389962 11 C s 188 -10.834731 7 C s
242 6.185949 9 C s 247 6.200948 9 C px
217 -5.841252 8 C s 132 5.069687 5 C py
130 4.708180 5 C s 219 4.695665 8 C py
248 4.383438 9 C py 160 4.259885 6 C px
Vector 129 Occ=0.000000D+00 E= 4.774976D-01
MO Center= -5.0D-02, 8.3D-02, 7.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 11.809141 8 C s 160 -8.662981 6 C px
155 -6.755836 6 C s 189 -6.383654 7 C px
159 -6.263691 6 C s 333 5.240107 12 O s
43 -4.306120 2 C s 305 -3.648617 11 C px
271 -3.506204 10 C s 184 3.283800 7 C s
Vector 130 Occ=0.000000D+00 E= 4.780740D-01
MO Center= 1.9D-02, 5.5D-01, -7.6D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.308452 2 C s 14 -12.422771 1 C s
72 -6.638895 3 O s 101 -5.413755 4 O s
277 5.125489 10 C py 304 4.932217 11 C s
131 -4.417883 5 C px 213 -4.196654 8 C s
15 -3.597752 1 C px 188 -3.327127 7 C s
Vector 131 Occ=0.000000D+00 E= 4.868594D-01
MO Center= 1.3D-01, 2.2D-01, 1.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -30.215350 2 C s 14 29.560527 1 C s
217 25.415354 8 C s 160 -13.082125 6 C px
159 -10.888084 6 C s 44 10.547384 2 C px
188 10.251120 7 C s 304 -9.352801 11 C s
126 8.393784 5 C s 15 6.975922 1 C px
Vector 132 Occ=0.000000D+00 E= 4.965501D-01
MO Center= 1.3D+00, -1.1D-01, 2.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 14.288490 11 C s 43 13.037891 2 C s
14 -10.164065 1 C s 188 -9.521203 7 C s
300 8.092176 11 C s 131 6.603180 5 C px
247 5.897441 9 C px 333 -5.803234 12 O s
126 -5.728210 5 C s 219 4.746671 8 C py
Vector 133 Occ=0.000000D+00 E= 5.044521D-01
MO Center= 4.5D-01, 3.7D-01, 3.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 21.467916 8 C s 159 -18.212631 6 C s
43 -11.722141 2 C s 14 10.597671 1 C s
300 10.415143 11 C s 189 -9.306897 7 C px
190 8.320528 7 C py 160 -8.082741 6 C px
161 -7.823252 6 C py 219 7.544542 8 C py
Vector 134 Occ=0.000000D+00 E= 5.076390D-01
MO Center= -2.0D-01, 3.5D-01, 2.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.304567 1 C s 43 -10.184115 2 C s
217 8.163545 8 C s 126 -7.334144 5 C s
188 5.953378 7 C s 161 -5.203908 6 C py
277 -5.178965 10 C py 190 4.685849 7 C py
159 -4.329613 6 C s 44 4.122034 2 C px
Vector 135 Occ=0.000000D+00 E= 5.170875D-01
MO Center= -5.2D-01, 6.6D-01, 1.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 22.033568 7 C s 304 -15.363862 11 C s
217 12.322293 8 C s 14 -10.652334 1 C s
160 -9.561255 6 C px 43 9.426958 2 C s
130 -9.449878 5 C s 131 8.318035 5 C px
10 -8.057057 1 C s 246 -7.788164 9 C s
Vector 136 Occ=0.000000D+00 E= 5.331044D-01
MO Center= 1.4D+00, 3.8D-01, 2.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 12.546847 9 C s 213 -8.864618 8 C s
271 -7.294994 10 C s 188 6.856710 7 C s
184 6.729700 7 C s 304 -6.727788 11 C s
101 6.415526 4 O s 155 -5.798072 6 C s
131 5.726914 5 C px 190 -5.732912 7 C py
Vector 137 Occ=0.000000D+00 E= 5.365165D-01
MO Center= -1.7D-01, 1.8D-01, 4.7D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 15.348964 11 C s 188 -12.513603 7 C s
39 7.615185 2 C s 219 6.478915 8 C py
14 -6.338793 1 C s 213 -5.351431 8 C s
247 5.118588 9 C px 159 -5.013865 6 C s
10 -4.939040 1 C s 43 4.333361 2 C s
Vector 138 Occ=0.000000D+00 E= 5.472351D-01
MO Center= -1.6D+00, 3.0D-01, -1.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 7.709763 7 C s 304 -7.564676 11 C s
10 -6.214128 1 C s 159 5.212901 6 C s
219 -4.175592 8 C py 300 -3.770419 11 C s
247 -3.469838 9 C px 11 2.925659 1 C px
44 -2.698663 2 C px 246 -2.702951 9 C s
Vector 139 Occ=0.000000D+00 E= 5.534188D-01
MO Center= -1.4D+00, 5.1D-01, -1.8D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 7.526897 7 C s 304 -7.181975 11 C s
10 -5.726739 1 C s 131 5.707247 5 C px
155 -3.962264 6 C s 184 3.751107 7 C s
126 3.719247 5 C s 160 -3.489613 6 C px
14 3.463505 1 C s 247 -3.472982 9 C px
Vector 140 Occ=0.000000D+00 E= 5.540657D-01
MO Center= -1.1D+00, 8.5D-01, 3.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.263968 1 C s 159 6.549817 6 C s
304 -6.558461 11 C s 14 -6.302607 1 C s
188 6.024804 7 C s 217 -4.418444 8 C s
39 -4.241133 2 C s 44 -3.899201 2 C px
219 -3.715109 8 C py 275 3.336288 10 C s
Vector 141 Occ=0.000000D+00 E= 5.610952D-01
MO Center= -8.9D-02, 3.0D-01, 1.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 20.876015 8 C s 159 -16.317310 6 C s
39 -11.776920 2 C s 189 -10.134287 7 C px
14 7.314645 1 C s 300 7.020669 11 C s
275 -6.937186 10 C s 219 6.811409 8 C py
190 6.714794 7 C py 161 -6.562707 6 C py
Vector 142 Occ=0.000000D+00 E= 5.658596D-01
MO Center= 1.2D+00, 5.1D-01, 9.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 15.046990 11 C s 188 -11.607984 7 C s
14 -8.439471 1 C s 159 -7.402683 6 C s
219 6.681201 8 C py 10 -5.573353 1 C s
44 -5.311220 2 C px 132 5.107522 5 C py
246 5.012260 9 C s 271 4.950249 10 C s
Vector 143 Occ=0.000000D+00 E= 5.775724D-01
MO Center= -1.1D+00, 4.3D-01, 1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 22.675339 8 C s 39 14.468227 2 C s
159 -11.599763 6 C s 188 10.926136 7 C s
160 -10.647944 6 C px 189 -9.041974 7 C px
161 -8.226851 6 C py 10 -7.118584 1 C s
14 -7.064501 1 C s 190 6.637460 7 C py
Vector 144 Occ=0.000000D+00 E= 5.844777D-01
MO Center= -1.4D+00, 7.4D-01, -1.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.859636 5 C s 14 7.021916 1 C s
217 -5.424201 8 C s 277 -5.106789 10 C py
44 4.914480 2 C px 39 -4.774293 2 C s
159 4.468545 6 C s 304 -4.273177 11 C s
190 -3.888251 7 C py 219 -3.525995 8 C py
Vector 145 Occ=0.000000D+00 E= 5.995115D-01
MO Center= 6.7D-01, 1.1D+00, 3.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -12.618153 7 C s 43 -12.068604 2 C s
304 11.954852 11 C s 14 11.567944 1 C s
155 -10.141190 6 C s 184 9.631952 7 C s
159 -6.719584 6 C s 213 -6.479250 8 C s
219 5.908457 8 C py 271 5.625843 10 C s
Vector 146 Occ=0.000000D+00 E= 6.067836D-01
MO Center= 4.8D-01, 4.1D-01, 2.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 6.719580 11 C s 43 5.711359 2 C s
217 5.723991 8 C s 131 5.236270 5 C px
44 4.355358 2 C px 304 -3.817343 11 C s
218 3.308054 8 C px 160 -3.242299 6 C px
132 -3.110074 5 C py 126 -2.784155 5 C s
Vector 147 Occ=0.000000D+00 E= 6.126962D-01
MO Center= 5.0D-01, 2.4D-01, 3.5D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.376630 1 C s 39 5.338551 2 C s
300 -5.214936 11 C s 44 4.998342 2 C px
242 5.009416 9 C s 184 -4.800371 7 C s
43 -4.661302 2 C s 159 -4.511929 6 C s
126 -4.408504 5 C s 155 4.190712 6 C s
Vector 148 Occ=0.000000D+00 E= 6.249727D-01
MO Center= 1.2D+00, 7.1D-01, 2.0D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 12.086786 8 C s 159 -10.091295 6 C s
43 -8.098749 2 C s 213 -6.542250 8 C s
304 6.100914 11 C s 189 -5.596041 7 C px
219 5.481020 8 C py 126 -5.206573 5 C s
160 -5.092589 6 C px 39 -5.016433 2 C s
Vector 149 Occ=0.000000D+00 E= 6.318636D-01
MO Center= 5.8D-01, 2.5D-01, 3.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.340227 1 C s 43 -12.062848 2 C s
213 -11.471609 8 C s 217 10.935737 8 C s
184 9.766096 7 C s 242 7.355685 9 C s
160 -7.025614 6 C px 450 -6.363669 21 H s
271 -5.856642 10 C s 159 -5.282684 6 C s
Vector 150 Occ=0.000000D+00 E= 6.364788D-01
MO Center= -1.0D-01, 1.5D-01, 5.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.661287 5 C s 10 7.298572 1 C s
155 -6.624321 6 C s 184 6.402967 7 C s
39 -5.579724 2 C s 300 5.239671 11 C s
14 4.215614 1 C s 159 -3.857468 6 C s
213 -3.536941 8 C s 276 2.872393 10 C px
Vector 151 Occ=0.000000D+00 E= 6.389384D-01
MO Center= 3.1D-01, 4.9D-02, -2.7D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.944975 1 C s 43 -13.599792 2 C s
304 -11.783265 11 C s 188 11.135240 7 C s
39 -6.499610 2 C s 300 -6.343202 11 C s
217 6.266345 8 C s 450 -5.396698 21 H s
219 -5.160693 8 C py 44 5.105041 2 C px
Vector 152 Occ=0.000000D+00 E= 6.438757D-01
MO Center= 1.2D+00, 8.9D-01, 5.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 11.519083 11 C s 190 10.280044 7 C py
159 -10.065006 6 C s 131 9.692589 5 C px
247 7.555648 9 C px 160 -7.102874 6 C px
218 -7.100469 8 C px 43 6.479670 2 C s
188 -6.382198 7 C s 217 6.407279 8 C s
Vector 153 Occ=0.000000D+00 E= 6.491270D-01
MO Center= 2.7D-01, 3.0D-01, 1.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.141257 1 C s 43 -12.917874 2 C s
159 11.023762 6 C s 304 -10.642101 11 C s
217 -10.445379 8 C s 190 -9.267918 7 C py
160 7.580876 6 C px 10 7.522509 1 C s
155 -7.299092 6 C s 213 6.965662 8 C s
Vector 154 Occ=0.000000D+00 E= 6.578198D-01
MO Center= -9.3D-01, 6.6D-01, -1.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 26.306411 1 C s 43 -17.552467 2 C s
217 9.798759 8 C s 159 -9.632608 6 C s
188 -8.268773 7 C s 190 8.272544 7 C py
44 7.986043 2 C px 10 7.335153 1 C s
304 7.328668 11 C s 160 -6.177728 6 C px
Vector 155 Occ=0.000000D+00 E= 6.711077D-01
MO Center= 1.6D+00, 1.0D+00, 2.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 -10.319059 8 C px 161 9.601205 6 C py
242 -7.342525 9 C s 184 7.225179 7 C s
188 -7.074732 7 C s 304 6.974496 11 C s
14 -6.897329 1 C s 247 5.803800 9 C px
430 5.463351 19 H s 431 5.242394 19 H s
Vector 156 Occ=0.000000D+00 E= 6.733398D-01
MO Center= 2.6D-01, 2.1D-01, -1.7D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.203227 1 C s 43 -14.152525 2 C s
217 -9.728584 8 C s 39 -6.658918 2 C s
160 6.428809 6 C px 159 5.352877 6 C s
188 -5.213802 7 C s 189 4.858424 7 C px
248 4.620229 9 C py 44 4.565716 2 C px
Vector 157 Occ=0.000000D+00 E= 6.766300D-01
MO Center= 1.4D+00, -1.7D-01, 6.2D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 19.125754 8 C s 159 -14.084096 6 C s
189 -12.173494 7 C px 14 11.465351 1 C s
219 10.993168 8 C py 248 -8.490453 9 C py
131 7.865848 5 C px 247 7.820723 9 C px
126 -7.654239 5 C s 160 -7.317495 6 C px
Vector 158 Occ=0.000000D+00 E= 6.787284D-01
MO Center= 1.6D-01, 4.4D-01, -3.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 13.216075 8 C s 213 -10.965445 8 C s
159 -10.073157 6 C s 39 6.871179 2 C s
189 -6.712931 7 C px 126 5.668795 5 C s
300 5.578220 11 C s 155 5.493489 6 C s
160 -4.305109 6 C px 218 -4.301872 8 C px
Vector 159 Occ=0.000000D+00 E= 6.928307D-01
MO Center= 1.0D+00, -1.0D-03, 1.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 14.539391 5 C s 188 10.449816 7 C s
242 9.754761 9 C s 300 8.711692 11 C s
248 -8.601896 9 C py 184 -6.927311 7 C s
217 6.950358 8 C s 276 -6.485996 10 C px
304 -6.330190 11 C s 155 -6.069393 6 C s
Vector 160 Occ=0.000000D+00 E= 6.942241D-01
MO Center= 6.9D-01, 5.5D-01, -2.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -13.641828 2 C s 14 12.859603 1 C s
155 6.054039 6 C s 184 -5.375869 7 C s
131 -5.314018 5 C px 218 -5.225865 8 C px
44 5.138343 2 C px 213 -5.070384 8 C s
304 -4.159387 11 C s 161 4.026422 6 C py
Vector 161 Occ=0.000000D+00 E= 7.030979D-01
MO Center= 7.5D-01, 7.3D-01, 2.2D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.961431 8 C s 155 -5.095894 6 C s
126 4.545804 5 C s 131 4.123817 5 C px
450 -4.105443 21 H s 39 4.070823 2 C s
10 -3.875422 1 C s 271 -3.515961 10 C s
188 2.694737 7 C s 103 -2.662557 4 O py
Vector 162 Occ=0.000000D+00 E= 7.090691D-01
MO Center= 9.5D-01, -2.0D-01, 3.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 16.646869 11 C s 242 9.829522 9 C s
271 -9.850763 10 C s 362 -9.783170 13 O s
184 -9.639094 7 C s 450 6.468821 21 H s
277 -5.988850 10 C py 190 -5.229386 7 C py
188 4.868585 7 C s 276 -4.444027 10 C px
Vector 163 Occ=0.000000D+00 E= 7.189619D-01
MO Center= 1.2D+00, 1.8D-02, 1.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 18.623885 8 C s 160 -15.059244 6 C px
188 14.321663 7 C s 304 -10.561345 11 C s
213 -10.485401 8 C s 300 -10.182281 11 C s
130 -9.936167 5 C s 276 -8.638955 10 C px
159 -8.423720 6 C s 218 -8.205218 8 C px
Vector 164 Occ=0.000000D+00 E= 7.251958D-01
MO Center= 4.0D-02, 1.4D-01, -8.1D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.275172 2 C s 126 5.018682 5 C s
271 4.849609 10 C s 155 -4.606142 6 C s
131 4.450418 5 C px 362 4.437405 13 O s
184 3.898682 7 C s 450 -3.480962 21 H s
10 -3.420321 1 C s 217 3.172772 8 C s
Vector 165 Occ=0.000000D+00 E= 7.425331D-01
MO Center= -3.2D-01, 7.4D-02, 2.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.228875 1 C s 43 -8.562650 2 C s
304 -8.468073 11 C s 188 6.960462 7 C s
10 -6.233533 1 C s 271 5.886438 10 C s
242 -5.547216 9 C s 217 5.116462 8 C s
160 -4.527409 6 C px 362 4.491465 13 O s
Vector 166 Occ=0.000000D+00 E= 7.521206D-01
MO Center= 5.0D-01, -2.1D-01, -9.3D-03, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.256377 2 C s 131 6.758361 5 C px
271 -6.762955 10 C s 155 5.199339 6 C s
14 4.534437 1 C s 301 4.223861 11 C px
10 -4.169573 1 C s 242 -3.967098 9 C s
44 3.884737 2 C px 213 3.688500 8 C s
Vector 167 Occ=0.000000D+00 E= 7.561331D-01
MO Center= 1.2D+00, -1.5D-02, 1.3D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -8.094356 2 C s 14 7.887051 1 C s
217 -6.472244 8 C s 160 5.146715 6 C px
450 4.964954 21 H s 271 -4.509318 10 C s
188 -4.260624 7 C s 130 3.616885 5 C s
131 -3.310961 5 C px 39 -3.251517 2 C s
Vector 168 Occ=0.000000D+00 E= 7.645903D-01
MO Center= 4.4D-01, -8.4D-01, 2.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 8.384327 11 C s 188 -7.690766 7 C s
14 7.490822 1 C s 302 -7.437063 11 C py
184 6.597311 7 C s 273 -5.842077 10 C py
272 -5.576712 10 C px 43 -5.065177 2 C s
243 -5.071955 9 C px 215 -4.496375 8 C py
Vector 169 Occ=0.000000D+00 E= 7.739475D-01
MO Center= -6.4D-01, 1.6D-01, 1.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 20.647364 8 C s 10 -13.655477 1 C s
159 -13.659105 6 C s 160 -13.117380 6 C px
190 9.462387 7 C py 39 9.302036 2 C s
304 8.134923 11 C s 218 -7.771090 8 C px
189 -7.542165 7 C px 102 -7.339351 4 O px
Vector 170 Occ=0.000000D+00 E= 7.840576D-01
MO Center= -5.6D-01, 3.8D-01, 9.0D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 8.380118 7 C s 242 8.068947 9 C s
126 7.966031 5 C s 304 -7.734526 11 C s
271 -7.241036 10 C s 213 -5.310210 8 C s
132 -5.210661 5 C py 190 -5.144207 7 C py
276 -5.133456 10 C px 39 -4.241431 2 C s
Vector 171 Occ=0.000000D+00 E= 8.004951D-01
MO Center= 1.3D+00, 7.0D-01, 2.9D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.596009 5 C s 242 10.483032 9 C s
159 9.968269 6 C s 271 -7.909878 10 C s
304 -7.917856 11 C s 188 7.827806 7 C s
184 7.494746 7 C s 155 -7.297344 6 C s
39 7.130231 2 C s 217 -6.971685 8 C s
Vector 172 Occ=0.000000D+00 E= 8.028722D-01
MO Center= 1.1D+00, 3.1D-01, 1.7D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -10.489030 6 C s 126 9.898014 5 C s
271 -8.093056 10 C s 14 -5.785065 1 C s
188 5.711453 7 C s 184 5.561754 7 C s
247 -5.294224 9 C px 159 5.201368 6 C s
304 -5.086004 11 C s 213 -4.896559 8 C s
Vector 173 Occ=0.000000D+00 E= 8.229672D-01
MO Center= 6.2D-01, 5.9D-01, 2.1D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 17.633395 8 C s 126 13.222756 5 C s
159 -10.371108 6 C s 160 -10.396384 6 C px
101 -9.743840 4 O s 39 8.426678 2 C s
189 -7.980825 7 C px 271 -6.940902 10 C s
10 -6.632541 1 C s 14 -6.503461 1 C s
Vector 174 Occ=0.000000D+00 E= 8.411232D-01
MO Center= -4.9D-01, 1.1D-01, 7.2D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -9.441330 10 C s 101 9.112238 4 O s
217 8.499151 8 C s 39 -5.945431 2 C s
160 -5.541881 6 C px 10 4.753648 1 C s
43 -4.710642 2 C s 185 4.100450 7 C px
41 4.024613 2 C py 156 3.946594 6 C px
Vector 175 Occ=0.000000D+00 E= 8.607735D-01
MO Center= -1.0D+00, 7.2D-02, 3.4D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.984710 2 C s 14 -6.706528 1 C s
10 3.886553 1 C s 188 3.634059 7 C s
300 -3.610465 11 C s 242 -3.562818 9 C s
271 3.091273 10 C s 301 -3.102993 11 C px
40 2.788710 2 C px 450 -2.722414 21 H s
Vector 176 Occ=0.000000D+00 E= 8.660582D-01
MO Center= -2.2D-01, -2.0D-01, 1.4D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 14.709693 8 C s 188 12.877851 7 C s
304 -10.767876 11 C s 160 -9.114720 6 C px
362 9.067640 13 O s 39 -8.835665 2 C s
43 -8.686684 2 C s 10 7.457090 1 C s
301 6.804979 11 C px 300 -5.408817 11 C s
Vector 177 Occ=0.000000D+00 E= 8.757635D-01
MO Center= -1.9D+00, 1.1D-02, -8.6D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.879751 2 C s 10 5.830142 1 C s
14 -5.742683 1 C s 101 -5.722477 4 O s
450 5.745250 21 H s 362 -5.124101 13 O s
131 5.020071 5 C px 40 3.570642 2 C px
104 3.439358 4 O pz 300 2.996228 11 C s
Vector 178 Occ=0.000000D+00 E= 8.885762D-01
MO Center= -1.0D+00, 3.1D-01, -4.0D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 8.373616 5 C py 272 -8.278817 10 C px
155 -7.039603 6 C s 217 6.963313 8 C s
242 5.394483 9 C s 159 -4.975820 6 C s
304 4.311642 11 C s 160 -4.199907 6 C px
184 3.901687 7 C s 190 3.802569 7 C py
Vector 179 Occ=0.000000D+00 E= 8.922973D-01
MO Center= 3.8D-01, -4.2D-01, 2.4D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.146823 6 C s 217 -4.745873 8 C s
14 4.557349 1 C s 271 3.878471 10 C s
128 -3.612740 5 C py 159 3.624190 6 C s
304 -3.594899 11 C s 10 3.442383 1 C s
126 -3.380180 5 C s 301 3.379521 11 C px
Vector 180 Occ=0.000000D+00 E= 8.992126D-01
MO Center= 6.3D-01, 2.5D-01, 1.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 13.954601 10 C s 155 -7.923388 6 C s
300 -7.748630 11 C s 242 -5.695161 9 C s
126 5.656873 5 C s 243 5.260158 9 C px
273 -4.938722 10 C py 301 -4.813880 11 C px
131 -4.306609 5 C px 186 -3.973195 7 C py
Vector 181 Occ=0.000000D+00 E= 9.379241D-01
MO Center= 2.0D-01, 2.2D-01, 1.8D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 10.488856 8 C s 271 9.011303 10 C s
14 7.761455 1 C s 155 -7.727947 6 C s
43 -6.831982 2 C s 39 -6.538278 2 C s
188 5.748375 7 C s 128 5.594614 5 C py
160 -5.591288 6 C px 101 5.482321 4 O s
Vector 182 Occ=0.000000D+00 E= 9.558751D-01
MO Center= -7.9D-01, -8.3D-02, 6.4D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.817493 8 C s 188 5.701377 7 C s
160 -5.430911 6 C px 101 -5.237923 4 O s
131 5.228496 5 C px 242 4.352154 9 C s
272 -4.342282 10 C px 43 4.042091 2 C s
130 -3.743519 5 C s 276 -3.669663 10 C px
Vector 183 Occ=0.000000D+00 E= 9.605453D-01
MO Center= 3.7D-01, 3.1D-01, 4.3D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.918797 4 O s 242 -5.473060 9 C s
272 5.424831 10 C px 128 -5.235891 5 C py
243 5.194486 9 C px 156 -5.006588 6 C px
14 4.931922 1 C s 214 -4.576459 8 C px
304 -4.449475 11 C s 127 4.376133 5 C px
Vector 184 Occ=0.000000D+00 E= 9.679361D-01
MO Center= -4.7D-01, 5.6D-01, 2.6D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.630447 5 C s 273 -7.606724 10 C py
127 6.715936 5 C px 271 -6.393490 10 C s
128 -5.032036 5 C py 272 4.801580 10 C px
188 4.266609 7 C s 362 -4.235398 13 O s
304 -3.475419 11 C s 450 3.315505 21 H s
Vector 185 Occ=0.000000D+00 E= 9.825839D-01
MO Center= 8.5D-01, 1.8D-01, 2.3D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.221716 9 C s 126 -5.561560 5 C s
272 -5.205645 10 C px 188 -4.283315 7 C s
213 -4.243118 8 C s 243 -3.795254 9 C px
217 -3.699080 8 C s 101 3.490979 4 O s
304 3.456296 11 C s 302 -3.022922 11 C py
Vector 186 Occ=0.000000D+00 E= 9.860980D-01
MO Center= -4.1D-01, 7.0D-01, 7.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 11.571689 5 C s 43 -7.335367 2 C s
242 -6.920889 9 C s 272 6.340803 10 C px
14 6.139058 1 C s 128 -5.752309 5 C py
271 -5.503365 10 C s 217 4.834025 8 C s
156 -4.765849 6 C px 160 -4.245855 6 C px
Vector 187 Occ=0.000000D+00 E= 1.014114D+00
MO Center= 1.5D-01, -4.5D-01, 1.7D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 10.962164 10 C px 188 6.833148 7 C s
128 -6.680809 5 C py 301 -6.445488 11 C px
126 6.265209 5 C s 101 -6.049524 4 O s
243 5.612857 9 C px 362 -5.497947 13 O s
242 -5.439399 9 C s 304 -5.255735 11 C s
Vector 188 Occ=0.000000D+00 E= 1.026363D+00
MO Center= -1.2D+00, 3.8D-02, 2.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.759415 2 C s 14 -7.529155 1 C s
39 5.278217 2 C s 300 4.684265 11 C s
126 4.165439 5 C s 101 -4.069958 4 O s
159 4.069877 6 C s 272 4.029037 10 C px
217 -4.003347 8 C s 304 -3.948156 11 C s
Vector 189 Occ=0.000000D+00 E= 1.028117D+00
MO Center= 3.4D-01, 4.1D-03, 1.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.845883 7 C s 242 4.505496 9 C s
213 -4.257825 8 C s 300 3.672631 11 C s
214 3.544186 8 C px 271 -3.505943 10 C s
155 -3.131233 6 C s 126 -3.031894 5 C s
243 -3.024592 9 C px 186 -2.908006 7 C py
Vector 190 Occ=0.000000D+00 E= 1.033513D+00
MO Center= -7.7D-02, -2.6D-01, 4.6D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 13.761667 10 C s 184 -10.910469 7 C s
213 7.893152 8 C s 155 7.433950 6 C s
242 -6.571846 9 C s 300 -6.524158 11 C s
126 -6.330774 5 C s 43 -5.901866 2 C s
304 -5.550929 11 C s 186 5.411328 7 C py
Vector 191 Occ=0.000000D+00 E= 1.036870D+00
MO Center= -1.9D-01, 3.1D-01, -5.8D-03, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 11.992214 5 C s 272 9.579966 10 C px
128 -8.323061 5 C py 273 -7.555325 10 C py
242 -6.394826 9 C s 271 -5.507953 10 C s
155 4.969132 6 C s 184 -3.646215 7 C s
301 -3.404443 11 C px 244 3.174060 9 C py
Vector 192 Occ=0.000000D+00 E= 1.063987D+00
MO Center= 6.7D-01, 2.6D-01, 4.1D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.169985 5 C s 39 3.338213 2 C s
155 -2.687803 6 C s 97 -2.535823 4 O s
131 2.127587 5 C px 273 -1.944837 10 C py
129 -1.834329 5 C pz 271 -1.753294 10 C s
158 1.656159 6 C pz 157 1.527829 6 C py
Vector 193 Occ=0.000000D+00 E= 1.066861D+00
MO Center= 8.6D-01, -5.8D-01, 7.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 5.137577 10 C s 300 -5.071799 11 C s
101 -4.443240 4 O s 126 3.931603 5 C s
217 3.917672 8 C s 333 2.710654 12 O s
188 2.386011 7 C s 362 2.261009 13 O s
243 2.216241 9 C px 159 -2.048834 6 C s
Vector 194 Occ=0.000000D+00 E= 1.080838D+00
MO Center= -8.2D-01, -1.9D-01, 1.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 5.812255 5 C px 213 3.840113 8 C s
272 -3.353478 10 C px 155 3.046698 6 C s
271 -2.934678 10 C s 44 2.878746 2 C px
160 -2.606526 6 C px 12 2.559023 1 C py
40 2.543942 2 C px 39 2.466523 2 C s
Vector 195 Occ=0.000000D+00 E= 1.089841D+00
MO Center= 7.4D-01, 2.5D-01, 2.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -7.931716 2 C s 14 7.858857 1 C s
271 -6.275474 10 C s 242 4.703831 9 C s
304 -4.677300 11 C s 126 4.313550 5 C s
44 4.156869 2 C px 217 3.683023 8 C s
358 -3.606951 13 O s 300 3.570806 11 C s
Vector 196 Occ=0.000000D+00 E= 1.094634D+00
MO Center= 3.2D-01, -7.9D-01, -6.0D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 13.202998 8 C s 242 -12.900468 9 C s
159 -9.713030 6 C s 300 9.738161 11 C s
272 7.699986 10 C px 160 -6.443334 6 C px
189 -6.069380 7 C px 14 -5.271088 1 C s
273 4.964335 10 C py 219 4.710202 8 C py
Vector 197 Occ=0.000000D+00 E= 1.101546D+00
MO Center= 3.7D-01, 6.7D-01, -1.5D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.456008 5 C s 155 -8.849732 6 C s
184 7.348843 7 C s 271 -6.197783 10 C s
213 -5.986956 8 C s 43 -5.667559 2 C s
14 5.475370 1 C s 217 3.977898 8 C s
273 -3.666257 10 C py 127 3.591922 5 C px
Vector 198 Occ=0.000000D+00 E= 1.110325D+00
MO Center= -3.3D-01, 7.3D-01, -2.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.602979 5 C s 271 -5.143345 10 C s
72 -4.575315 3 O s 217 -4.471586 8 C s
159 3.546117 6 C s 14 3.381189 1 C s
184 3.062962 7 C s 189 2.943975 7 C px
44 2.888407 2 C px 41 2.325997 2 C py
Vector 199 Occ=0.000000D+00 E= 1.117948D+00
MO Center= -1.1D+00, 7.0D-01, -4.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.247128 5 C s 273 -5.159592 10 C py
217 -4.938791 8 C s 127 4.677122 5 C px
159 4.604068 6 C s 304 -4.416335 11 C s
72 4.378474 3 O s 39 -3.623977 2 C s
188 3.588268 7 C s 189 3.321076 7 C px
Vector 200 Occ=0.000000D+00 E= 1.121969D+00
MO Center= 1.2D-01, 4.2D-01, 1.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 14.002894 5 C s 273 -9.345000 10 C py
127 8.785268 5 C px 271 -8.501271 10 C s
43 -8.131633 2 C s 300 -7.949356 11 C s
14 6.638954 1 C s 155 -6.558635 6 C s
157 4.283287 6 C py 362 -2.985633 13 O s
Vector 201 Occ=0.000000D+00 E= 1.134661D+00
MO Center= -1.4D-01, 2.2D-01, 5.4D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -22.631782 9 C s 213 21.709799 8 C s
184 -19.944912 7 C s 155 18.549173 6 C s
271 14.660960 10 C s 126 -10.907168 5 C s
214 -10.357494 8 C px 186 8.627838 7 C py
244 -8.558431 9 C py 127 -8.295904 5 C px
Vector 202 Occ=0.000000D+00 E= 1.143442D+00
MO Center= -6.3D-01, 9.8D-01, -3.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.681354 7 C s 155 -7.671544 6 C s
10 -6.584285 1 C s 126 6.439018 5 C s
213 -5.750473 8 C s 271 -5.613990 10 C s
242 5.022348 9 C s 188 4.874322 7 C s
43 3.942106 2 C s 130 -3.820361 5 C s
Vector 203 Occ=0.000000D+00 E= 1.147107D+00
MO Center= -9.3D-02, -1.2D+00, -8.8D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -13.424518 7 C s 242 -13.453841 9 C s
155 13.285721 6 C s 213 12.978443 8 C s
271 6.414384 10 C s 214 -6.160453 8 C px
186 5.795614 7 C py 126 -5.489662 5 C s
272 5.457551 10 C px 244 -4.409083 9 C py
Vector 204 Occ=0.000000D+00 E= 1.152583D+00
MO Center= -2.6D-01, -8.3D-01, 6.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 10.013826 13 O s 304 8.815890 11 C s
217 8.629830 8 C s 159 -8.224417 6 C s
126 -6.015925 5 C s 271 5.896371 10 C s
272 -5.645629 10 C px 188 -4.660190 7 C s
128 4.587372 5 C py 189 -4.491799 7 C px
Vector 205 Occ=0.000000D+00 E= 1.164516D+00
MO Center= 3.3D-01, -2.8D-01, -1.3D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 13.310144 11 C s 155 -10.262545 6 C s
213 -10.206591 8 C s 271 -7.897366 10 C s
242 6.685103 9 C s 126 5.224318 5 C s
43 4.944271 2 C s 214 4.962584 8 C px
184 4.833465 7 C s 358 -4.623460 13 O s
Vector 206 Occ=0.000000D+00 E= 1.172974D+00
MO Center= -1.4D+00, 5.0D-01, -1.5D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.281949 5 C s 242 11.623543 9 C s
213 -10.095045 8 C s 155 -9.830478 6 C s
217 7.553990 8 C s 39 5.543709 2 C s
271 -5.535609 10 C s 160 -5.164818 6 C px
244 4.949477 9 C py 159 -4.538587 6 C s
Vector 207 Occ=0.000000D+00 E= 1.176784D+00
MO Center= 2.0D-01, -1.7D+00, -1.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 9.814951 6 C s 184 -7.324078 7 C s
271 6.759505 10 C s 213 6.599847 8 C s
333 -6.164158 12 O s 242 -5.415099 9 C s
305 5.297767 11 C px 217 5.205839 8 C s
362 4.850824 13 O s 159 -4.070706 6 C s
Vector 208 Occ=0.000000D+00 E= 1.191114D+00
MO Center= -4.7D-01, -4.8D-01, -1.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 14.573380 6 C s 126 -12.123803 5 C s
213 11.475048 8 C s 242 -11.396140 9 C s
184 -10.686810 7 C s 271 9.356643 10 C s
157 -6.441404 6 C py 186 6.137404 7 C py
188 -6.014964 7 C s 214 -4.963750 8 C px
Vector 209 Occ=0.000000D+00 E= 1.198149D+00
MO Center= 3.3D-01, -9.7D-01, -3.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -22.552970 9 C s 155 20.512563 6 C s
184 -17.792570 7 C s 271 15.621874 10 C s
213 12.875060 8 C s 126 -9.886124 5 C s
127 -8.651183 5 C px 272 8.662122 10 C px
243 7.724330 9 C px 304 -7.520658 11 C s
Vector 210 Occ=0.000000D+00 E= 1.201583D+00
MO Center= 7.6D-01, -2.4D-01, 2.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.794227 8 C s 271 -5.407393 10 C s
184 3.959030 7 C s 156 -3.768194 6 C px
242 3.320134 9 C s 238 -3.302541 9 C s
243 -3.258742 9 C px 215 -3.216774 8 C py
450 -2.484700 21 H s 39 -2.300137 2 C s
Vector 211 Occ=0.000000D+00 E= 1.209272D+00
MO Center= 3.5D-02, -2.5D-01, -8.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 11.747643 9 C s 155 -10.512471 6 C s
272 -6.582872 10 C px 271 6.371687 10 C s
128 5.377696 5 C py 304 5.053322 11 C s
39 4.703433 2 C s 14 4.309643 1 C s
43 -3.988469 2 C s 126 3.892032 5 C s
Vector 212 Occ=0.000000D+00 E= 1.222389D+00
MO Center= -1.5D+00, 7.4D-01, -2.5D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.107682 1 C s 43 -12.876738 2 C s
217 8.504164 8 C s 184 6.012628 7 C s
271 -5.800676 10 C s 126 4.580610 5 C s
159 -4.548472 6 C s 128 -4.429222 5 C py
39 4.397466 2 C s 68 -4.388553 3 O s
Vector 213 Occ=0.000000D+00 E= 1.227895D+00
MO Center= 6.0D-01, 4.9D-01, 1.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 25.213317 5 C s 213 -24.593065 8 C s
184 19.683313 7 C s 273 -11.233065 10 C py
242 10.292253 9 C s 271 -9.975856 10 C s
214 8.993980 8 C px 186 -8.748542 7 C py
244 8.415543 9 C py 155 -7.343564 6 C s
Vector 214 Occ=0.000000D+00 E= 1.237174D+00
MO Center= -9.7D-01, 8.1D-01, 8.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 18.092416 5 C s 213 -14.315354 8 C s
242 11.463721 9 C s 271 -10.198109 10 C s
14 8.217468 1 C s 155 -7.412651 6 C s
184 6.836918 7 C s 273 -6.507435 10 C py
127 6.050449 5 C px 157 5.254139 6 C py
Vector 215 Occ=0.000000D+00 E= 1.238354D+00
MO Center= 4.4D-02, -5.6D-03, -1.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 22.259340 10 C s 184 -18.395435 7 C s
155 15.810631 6 C s 213 13.000127 8 C s
126 -11.127546 5 C s 242 -10.516315 9 C s
300 -8.583664 11 C s 214 -6.569961 8 C px
14 6.511081 1 C s 185 5.886887 7 C px
Vector 216 Occ=0.000000D+00 E= 1.253251D+00
MO Center= -2.2D-01, 3.2D-01, -1.4D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 17.301749 5 C s 273 -14.193986 10 C py
300 -12.059751 11 C s 155 -10.535723 6 C s
213 -8.974154 8 C s 127 8.751639 5 C px
184 7.915568 7 C s 242 7.859826 9 C s
39 -7.405094 2 C s 271 -7.416414 10 C s
Vector 217 Occ=0.000000D+00 E= 1.271499D+00
MO Center= -3.0D-01, 2.4D-02, 3.0D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.916717 8 C s 217 -5.833098 8 C s
126 4.734141 5 C s 159 4.574521 6 C s
450 -4.380500 21 H s 156 -3.797782 6 C px
128 -3.739160 5 C py 10 -3.172185 1 C s
185 -3.184794 7 C px 304 -3.179655 11 C s
Vector 218 Occ=0.000000D+00 E= 1.275026D+00
MO Center= 4.1D-01, 5.8D-01, 1.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 11.356806 7 C s 155 -8.031967 6 C s
271 -7.255182 10 C s 14 6.961686 1 C s
188 -6.324010 7 C s 10 6.079257 1 C s
156 -4.996939 6 C px 304 4.482561 11 C s
217 -4.418409 8 C s 127 4.039420 5 C px
Vector 219 Occ=0.000000D+00 E= 1.288015D+00
MO Center= 2.8D-01, 4.9D-01, 5.6D-03, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.513550 1 C s 242 7.956701 9 C s
44 5.086530 2 C px 217 -5.048146 8 C s
43 -4.973573 2 C s 155 -4.886649 6 C s
215 4.740662 8 C py 185 -4.098744 7 C px
159 3.642433 6 C s 127 3.429216 5 C px
Vector 220 Occ=0.000000D+00 E= 1.299813D+00
MO Center= 9.7D-02, -3.5D-01, 9.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 14.584303 7 C s 304 -12.216053 11 C s
271 10.756745 10 C s 184 -8.856980 7 C s
277 -6.887083 10 C py 128 6.652094 5 C py
213 5.850667 8 C s 219 -5.752801 8 C py
246 -5.778930 9 C s 160 -5.563745 6 C px
Vector 221 Occ=0.000000D+00 E= 1.305861D+00
MO Center= 7.5D-01, 3.2D-01, 7.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.944047 5 C s 271 -10.349344 10 C s
39 -7.983239 2 C s 213 -7.988123 8 C s
215 7.105993 8 C py 244 6.874886 9 C py
242 6.439912 9 C s 272 5.576403 10 C px
185 -5.420444 7 C px 188 5.306121 7 C s
Vector 222 Occ=0.000000D+00 E= 1.320578D+00
MO Center= 6.4D-01, -4.9D-01, 1.3D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 19.046180 5 C s 271 -15.075715 10 C s
300 -14.855494 11 C s 242 9.584837 9 C s
217 -9.397059 8 C s 159 9.189127 6 C s
273 -7.709555 10 C py 14 -7.133900 1 C s
188 6.428947 7 C s 329 5.850195 12 O s
Vector 223 Occ=0.000000D+00 E= 1.326142D+00
MO Center= 6.2D-01, 4.6D-01, 2.3D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 16.527183 5 C s 271 -6.804140 10 C s
217 -6.487214 8 C s 128 -4.877388 5 C py
101 -4.576414 4 O s 10 -4.546877 1 C s
159 4.445151 6 C s 329 -3.912155 12 O s
122 -3.801325 5 C s 242 -3.633759 9 C s
Vector 224 Occ=0.000000D+00 E= 1.336316D+00
MO Center= 9.2D-01, 6.4D-01, 2.9D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.452546 6 C s 184 -10.312018 7 C s
213 7.895173 8 C s 43 -6.772478 2 C s
14 6.349731 1 C s 39 -5.153152 2 C s
127 -4.559826 5 C px 128 -4.575319 5 C py
186 3.941724 7 C py 157 -3.219020 6 C py
Vector 225 Occ=0.000000D+00 E= 1.340998D+00
MO Center= 6.3D-02, 3.3D-01, 2.0D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -18.670322 10 C s 126 17.626182 5 C s
184 16.097877 7 C s 127 15.743549 5 C px
155 -12.621504 6 C s 273 -12.501268 10 C py
213 -12.100404 8 C s 39 8.318614 2 C s
97 7.814925 4 O s 156 -7.418251 6 C px
Vector 226 Occ=0.000000D+00 E= 1.355736D+00
MO Center= -9.5D-01, 5.9D-01, -3.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 8.109220 10 C s 39 -5.244134 2 C s
304 -4.951867 11 C s 127 -4.161987 5 C px
131 -3.967609 5 C px 159 3.942782 6 C s
217 -3.769700 8 C s 126 -3.739199 5 C s
188 3.212233 7 C s 215 3.191201 8 C py
Vector 227 Occ=0.000000D+00 E= 1.359146D+00
MO Center= 9.7D-01, 5.3D-01, 1.6D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.153732 7 C s 188 -4.890060 7 C s
156 -4.332356 6 C px 213 4.252411 8 C s
304 4.263563 11 C s 242 -4.108284 9 C s
97 -3.898467 4 O s 217 -3.787628 8 C s
244 -3.662796 9 C py 157 -2.927994 6 C py
Vector 228 Occ=0.000000D+00 E= 1.366679D+00
MO Center= 1.2D+00, 5.3D-01, 3.2D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 11.617438 8 C s 242 -11.624544 9 C s
155 -7.179492 6 C s 14 -5.978612 1 C s
10 -5.132753 1 C s 43 4.900838 2 C s
244 -4.832686 9 C py 300 4.711886 11 C s
39 -4.466640 2 C s 101 3.922053 4 O s
Vector 229 Occ=0.000000D+00 E= 1.374440D+00
MO Center= 7.3D-01, 4.8D-01, 1.3D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 10.481385 10 C s 155 -6.602125 6 C s
300 -5.008751 11 C s 39 4.897997 2 C s
156 -4.482448 6 C px 185 -4.160020 7 C px
242 -3.699260 9 C s 184 3.622800 7 C s
217 -3.638897 8 C s 101 -3.167901 4 O s
Vector 230 Occ=0.000000D+00 E= 1.385148D+00
MO Center= 7.7D-01, 8.0D-02, 1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 10.520725 7 C s 215 10.048128 8 C py
213 -9.813945 8 C s 185 -9.757073 7 C px
156 -9.470800 6 C px 244 8.390485 9 C py
273 -8.327362 10 C py 242 8.130061 9 C s
217 -7.611681 8 C s 159 6.691208 6 C s
Vector 231 Occ=0.000000D+00 E= 1.401482D+00
MO Center= 4.3D-01, 1.9D-01, 1.3D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 19.615409 10 C s 242 -14.686793 9 C s
155 -12.763644 6 C s 126 7.722168 5 C s
217 -6.781963 8 C s 243 6.523737 9 C px
273 6.397195 10 C py 101 -5.483793 4 O s
128 5.310710 5 C py 188 -5.277343 7 C s
Vector 232 Occ=0.000000D+00 E= 1.410042D+00
MO Center= 1.5D-01, -2.0D-02, 1.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.103818 7 C s 39 -7.235817 2 C s
128 -4.680389 5 C py 272 4.205244 10 C px
188 -4.175821 7 C s 271 4.107761 10 C s
14 4.024585 1 C s 248 3.576952 9 C py
180 -3.259019 7 C s 97 -3.192927 4 O s
Vector 233 Occ=0.000000D+00 E= 1.417815D+00
MO Center= -5.3D-01, 9.3D-01, -3.3D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 12.835738 8 C s 155 11.816068 6 C s
242 -11.433015 9 C s 39 8.885066 2 C s
184 -6.564795 7 C s 186 6.318800 7 C py
128 -6.017113 5 C py 272 5.728161 10 C px
157 -5.128326 6 C py 43 -5.102552 2 C s
Vector 234 Occ=0.000000D+00 E= 1.425162D+00
MO Center= 1.2D-01, -1.6D-02, 5.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 13.003613 8 C s 126 11.748930 5 C s
242 -11.255968 9 C s 184 -10.550746 7 C s
214 -5.560827 8 C px 272 3.713670 10 C px
39 -3.669430 2 C s 273 -3.496545 10 C py
127 3.372516 5 C px 186 3.383451 7 C py
Vector 235 Occ=0.000000D+00 E= 1.431653D+00
MO Center= -1.4D+00, 7.3D-01, 2.3D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -6.210206 10 C s 272 -5.984189 10 C px
213 5.783527 8 C s 10 5.685919 1 C s
14 5.229211 1 C s 126 3.838538 5 C s
243 -3.625003 9 C px 358 3.409686 13 O s
6 -3.118244 1 C s 301 3.109041 11 C px
Vector 236 Occ=0.000000D+00 E= 1.434309D+00
MO Center= -1.4D+00, 4.9D-01, 2.0D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 10.026926 8 C s 184 -8.879112 7 C s
271 -7.334977 10 C s 273 -5.813397 10 C py
217 -5.473335 8 C s 127 5.045595 5 C px
128 -4.658130 5 C py 97 4.299623 4 O s
186 4.085948 7 C py 215 4.064537 8 C py
Vector 237 Occ=0.000000D+00 E= 1.443490D+00
MO Center= 7.4D-01, 4.5D-01, 1.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.457236 6 C s 184 -7.297906 7 C s
242 -6.059946 9 C s 218 -5.841405 8 C px
185 5.456629 7 C px 43 -5.371802 2 C s
156 5.346002 6 C px 14 4.256306 1 C s
213 -3.889848 8 C s 217 3.732062 8 C s
Vector 238 Occ=0.000000D+00 E= 1.451941D+00
MO Center= -5.1D-01, 2.6D-01, 1.8D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 11.761316 8 C s 242 -9.985884 9 C s
39 -8.410823 2 C s 43 -7.878095 2 C s
14 7.805999 1 C s 300 -7.604097 11 C s
271 7.159835 10 C s 159 -6.660873 6 C s
213 6.523433 8 C s 272 6.526971 10 C px
Vector 239 Occ=0.000000D+00 E= 1.457538D+00
MO Center= -1.1D+00, 6.8D-01, 6.8D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.379112 2 C s 39 7.313742 2 C s
242 -7.027109 9 C s 14 -6.052151 1 C s
272 5.668338 10 C px 300 -5.680542 11 C s
10 -5.035005 1 C s 127 4.398074 5 C px
128 -3.835241 5 C py 68 3.528529 3 O s
Vector 240 Occ=0.000000D+00 E= 1.469271D+00
MO Center= -1.6D+00, 7.7D-01, -9.0D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 6.654342 10 C s 68 6.409122 3 O s
40 -4.432981 2 C px 6 -4.237846 1 C s
304 3.950366 11 C s 242 -3.813328 9 C s
215 -3.781714 8 C py 10 3.711720 1 C s
126 3.674986 5 C s 29 -3.455187 1 C dzz
Vector 241 Occ=0.000000D+00 E= 1.482641D+00
MO Center= 2.3D-01, 3.7D-01, 1.7D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -7.549155 9 C s 128 7.203435 5 C py
271 6.813047 10 C s 184 6.087569 7 C s
39 6.013148 2 C s 126 5.682326 5 C s
215 -5.291344 8 C py 156 4.735428 6 C px
157 4.483846 6 C py 185 4.343929 7 C px
Vector 242 Occ=0.000000D+00 E= 1.517032D+00
MO Center= 4.5D-01, 6.1D-01, 2.5D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 28.602816 5 C s 271 -25.025386 10 C s
155 -22.956532 6 C s 242 14.208538 9 C s
184 12.082409 7 C s 213 -10.059112 8 C s
304 -8.979647 11 C s 159 8.538877 6 C s
188 8.529673 7 C s 190 -7.750146 7 C py
Vector 243 Occ=0.000000D+00 E= 1.520347D+00
MO Center= 2.6D-02, 8.8D-01, -2.4D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 16.648934 5 C s 271 -14.040976 10 C s
39 11.990408 2 C s 300 11.543483 11 C s
155 -11.176418 6 C s 14 -9.796121 1 C s
184 8.416663 7 C s 242 8.258125 9 C s
101 -7.661808 4 O s 43 6.521363 2 C s
Vector 244 Occ=0.000000D+00 E= 1.523684D+00
MO Center= 9.5D-01, 1.1D+00, 3.1D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 11.030935 7 C s 213 -10.027961 8 C s
155 -8.701688 6 C s 272 6.307786 10 C px
43 -5.816273 2 C s 126 5.703120 5 C s
128 -4.776195 5 C py 304 3.880768 11 C s
131 -3.800203 5 C px 190 3.362801 7 C py
Vector 245 Occ=0.000000D+00 E= 1.545089D+00
MO Center= 2.9D-01, -3.9D-01, 7.0D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 20.051879 5 C s 271 -12.764452 10 C s
300 9.826078 11 C s 273 -7.841252 10 C py
128 -7.416466 5 C py 362 -6.784296 13 O s
272 6.654668 10 C px 301 -5.536592 11 C px
329 5.490209 12 O s 242 5.263689 9 C s
Vector 246 Occ=0.000000D+00 E= 1.554193D+00
MO Center= -1.8D-01, -2.4D-02, -1.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 20.861359 5 C s 271 -19.046655 10 C s
242 16.525664 9 C s 155 -11.784077 6 C s
213 -11.837887 8 C s 127 10.988073 5 C px
273 -10.831564 10 C py 184 10.713606 7 C s
10 8.613962 1 C s 157 4.908287 6 C py
Vector 247 Occ=0.000000D+00 E= 1.560673D+00
MO Center= -8.2D-02, 7.5D-01, 5.4D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.588865 5 C s 188 9.525965 7 C s
271 -8.725046 10 C s 14 -8.364303 1 C s
272 8.100750 10 C px 304 -7.849924 11 C s
10 -7.561310 1 C s 39 7.286602 2 C s
184 -5.614623 7 C s 43 5.557297 2 C s
Vector 248 Occ=0.000000D+00 E= 1.564418D+00
MO Center= -1.2D+00, 3.4D-01, 3.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.979426 1 C s 155 10.441023 6 C s
217 10.395822 8 C s 43 -10.087518 2 C s
272 9.129915 10 C px 128 -8.335103 5 C py
160 -6.434770 6 C px 159 -6.146819 6 C s
131 4.357322 5 C px 243 4.374572 9 C px
Vector 249 Occ=0.000000D+00 E= 1.587554D+00
MO Center= 4.5D-01, -4.0D-01, 1.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 16.017582 9 C s 217 15.670674 8 C s
213 -11.514971 8 C s 159 -10.923632 6 C s
273 10.953675 10 C py 160 -9.776015 6 C px
184 8.893554 7 C s 14 -7.608099 1 C s
128 7.437249 5 C py 272 -7.126711 10 C px
Vector 250 Occ=0.000000D+00 E= 1.605560D+00
MO Center= -1.0D+00, 7.4D-02, 6.7D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 13.529005 10 C px 128 -11.848020 5 C py
126 10.960544 5 C s 39 -7.937233 2 C s
14 -7.871654 1 C s 242 -7.762761 9 C s
273 -7.519928 10 C py 271 -7.024833 10 C s
243 6.323727 9 C px 217 -6.256203 8 C s
Vector 251 Occ=0.000000D+00 E= 1.633173D+00
MO Center= -5.2D-01, -3.8D-01, -1.7D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 18.337614 6 C s 126 -14.796073 5 C s
184 -13.057192 7 C s 242 -12.737117 9 C s
213 10.905142 8 C s 271 8.673637 10 C s
127 -8.267202 5 C px 10 8.165290 1 C s
97 -7.668657 4 O s 272 6.478995 10 C px
Vector 252 Occ=0.000000D+00 E= 1.646137D+00
MO Center= 4.0D-01, -9.0D-01, -1.2D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 5.891052 10 C s 10 -5.210466 1 C s
300 -5.070723 11 C s 329 -3.227211 12 O s
213 3.180561 8 C s 242 -3.065808 9 C s
101 3.040825 4 O s 40 -2.958664 2 C px
14 2.836848 1 C s 97 2.714444 4 O s
Vector 253 Occ=0.000000D+00 E= 1.657232D+00
MO Center= 8.5D-01, -9.4D-01, -6.1D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 9.916283 10 C px 271 8.201968 10 C s
128 -8.110469 5 C py 242 -8.084720 9 C s
243 7.229078 9 C px 155 6.511483 6 C s
126 -5.487441 5 C s 300 -5.309977 11 C s
157 -4.995937 6 C py 97 -4.858583 4 O s
Vector 254 Occ=0.000000D+00 E= 1.675859D+00
MO Center= 5.9D-01, 4.2D-01, 1.7D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 12.052928 5 C s 271 -9.953312 10 C s
272 7.120831 10 C px 128 -5.133079 5 C py
302 4.991105 11 C py 39 3.798522 2 C s
10 -3.428296 1 C s 101 -3.208847 4 O s
242 -3.104619 9 C s 184 3.037186 7 C s
Vector 255 Occ=0.000000D+00 E= 1.692776D+00
MO Center= 7.6D-01, 5.2D-01, 2.6D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
273 7.548994 10 C py 126 -5.747570 5 C s
271 5.626115 10 C s 14 -5.444450 1 C s
128 5.273849 5 C py 43 5.132361 2 C s
127 -5.053516 5 C px 156 4.616590 6 C px
300 4.108427 11 C s 213 3.030806 8 C s
Vector 256 Occ=0.000000D+00 E= 1.712644D+00
MO Center= -1.0D+00, 4.3D-01, -6.5D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.932653 2 C s 101 -6.902405 4 O s
10 -5.579138 1 C s 126 5.544028 5 C s
304 -4.789603 11 C s 35 -4.757677 2 C s
6 4.627888 1 C s 188 4.401363 7 C s
127 -3.859426 5 C px 58 -3.741482 2 C dzz
Vector 257 Occ=0.000000D+00 E= 1.731534D+00
MO Center= -6.5D-01, 1.5D-01, 1.9D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 12.408721 5 C s 271 -9.062627 10 C s
217 6.862023 8 C s 184 6.794727 7 C s
155 -6.571429 6 C s 160 -6.114565 6 C px
242 5.665538 9 C s 39 5.440327 2 C s
188 4.958691 7 C s 213 -4.560218 8 C s
Vector 258 Occ=0.000000D+00 E= 1.770899D+00
MO Center= 6.6D-01, 6.0D-01, 2.1D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 -5.987898 5 C px 39 5.945430 2 C s
101 -4.847099 4 O s 273 4.861126 10 C py
97 -4.393832 4 O s 155 3.725565 6 C s
14 -3.610218 1 C s 43 3.511645 2 C s
300 3.019362 11 C s 98 -2.778423 4 O px
Vector 259 Occ=0.000000D+00 E= 1.784426D+00
MO Center= -6.4D-01, -1.7D-01, -9.9D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 4.145607 10 C s 43 -2.981998 2 C s
155 2.806209 6 C s 128 2.292207 5 C py
10 2.091663 1 C s 169 -2.007370 6 C dxx
101 -1.936342 4 O s 213 1.931797 8 C s
14 1.833066 1 C s 304 -1.737482 11 C s
Vector 260 Occ=0.000000D+00 E= 1.828410D+00
MO Center= -9.7D-01, 6.8D-01, -3.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 5.749000 9 C s 272 -4.855531 10 C px
271 -3.690013 10 C s 128 3.564117 5 C py
39 -2.911143 2 C s 126 2.913577 5 C s
243 -2.724560 9 C px 14 2.516094 1 C s
43 -2.457118 2 C s 301 2.460333 11 C px
Vector 261 Occ=0.000000D+00 E= 1.855416D+00
MO Center= -2.8D-01, -1.1D+00, -2.0D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.435385 5 C s 155 -4.944832 6 C s
128 4.901354 5 C py 217 4.166979 8 C s
157 3.355806 6 C py 39 3.063260 2 C s
159 -2.925238 6 C s 300 2.876174 11 C s
14 -2.568131 1 C s 362 -2.578771 13 O s
Vector 262 Occ=0.000000D+00 E= 1.891719D+00
MO Center= -5.6D-01, -3.0D-01, -2.5D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.356094 4 O s 217 5.336932 8 C s
126 -4.921847 5 C s 160 -3.944464 6 C px
271 3.867819 10 C s 450 -3.795712 21 H s
188 3.547971 7 C s 362 3.545218 13 O s
300 -3.358261 11 C s 43 -3.020587 2 C s
Vector 263 Occ=0.000000D+00 E= 1.926815D+00
MO Center= 1.5D+00, 2.0D-01, 2.4D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 7.255193 10 C px 126 6.479554 5 C s
128 -6.162867 5 C py 273 -4.785022 10 C py
271 -4.559010 10 C s 185 -4.278468 7 C px
156 -4.084303 6 C px 242 -4.024430 9 C s
243 3.904985 9 C px 213 3.688721 8 C s
Vector 264 Occ=0.000000D+00 E= 1.956291D+00
MO Center= 7.4D-01, -3.6D-01, -7.0D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 5.361040 9 C s 215 3.522399 8 C py
273 -3.269140 10 C py 185 -3.159514 7 C px
228 3.011920 8 C dxy 213 -2.583291 8 C s
155 -2.500507 6 C s 244 2.445330 9 C py
317 -2.376060 11 C dyy 314 -2.356715 11 C dxx
Vector 265 Occ=0.000000D+00 E= 1.983188D+00
MO Center= 1.3D+00, -6.0D-01, 1.1D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 8.352229 9 C s 213 -5.882051 8 C s
271 -5.573846 10 C s 257 5.453440 9 C dxy
286 4.128264 10 C dxy 273 -3.561984 10 C py
228 3.274288 8 C dxy 244 3.172791 9 C py
126 3.146440 5 C s 127 2.724412 5 C px
Vector 266 Occ=0.000000D+00 E= 2.025939D+00
MO Center= 1.4D+00, 1.4D+00, 4.5D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 13.067689 7 C s 155 -10.399218 6 C s
213 -9.972154 8 C s 242 8.014084 9 C s
199 -5.975912 7 C dxy 127 5.106893 5 C px
170 -5.112017 6 C dxy 214 5.102597 8 C px
272 -4.774962 10 C px 156 -4.643032 6 C px
Vector 267 Occ=0.000000D+00 E= 2.039928D+00
MO Center= 1.8D+00, -1.9D-01, 1.3D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 4.727717 8 C s 213 3.683480 8 C s
286 3.292739 10 C dxy 256 -2.815848 9 C dxx
159 -2.592687 6 C s 230 2.321200 8 C dyy
257 2.292056 9 C dxy 244 -2.189956 9 C py
160 -2.062586 6 C px 170 -1.929102 6 C dxy
Vector 268 Occ=0.000000D+00 E= 2.044393D+00
MO Center= -1.2D+00, 8.7D-01, -2.4D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.571961 6 C s 128 -5.068677 5 C py
242 -4.687152 9 C s 213 4.096868 8 C s
272 3.755987 10 C px 126 -3.577395 5 C s
157 -3.233498 6 C py 184 -3.104136 7 C s
217 -3.012939 8 C s 304 -2.959420 11 C s
Vector 269 Occ=0.000000D+00 E= 2.075590D+00
MO Center= -9.9D-01, -1.5D-01, -2.2D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 2.180827 8 C s 271 2.185796 10 C s
285 2.162953 10 C dxx 242 -1.886687 9 C s
143 -1.816076 5 C dyy 184 -1.784534 7 C s
362 -1.667534 13 O s 256 -1.357225 9 C dxx
316 1.348091 11 C dxz 101 1.339964 4 O s
Vector 270 Occ=0.000000D+00 E= 2.092831D+00
MO Center= 3.5D-01, -5.9D-01, 1.5D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 8.502436 6 C s 213 7.410016 8 C s
184 -7.301782 7 C s 242 -7.003655 9 C s
300 5.984512 11 C s 127 -5.135776 5 C px
288 4.521836 10 C dyy 238 -4.460953 9 C s
272 4.447700 10 C px 285 4.386998 10 C dxx
Vector 271 Occ=0.000000D+00 E= 2.124706D+00
MO Center= -1.1D+00, 1.8D-01, -3.3D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.005511 8 C s 97 4.964223 4 O s
160 -4.045242 6 C px 101 3.839526 4 O s
10 -3.305591 1 C s 159 -3.279987 6 C s
188 2.720788 7 C s 54 2.645038 2 C dxy
127 2.421009 5 C px 131 2.420564 5 C px
Vector 272 Occ=0.000000D+00 E= 2.163541D+00
MO Center= -3.3D-01, -5.9D-01, 1.5D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
273 4.704176 10 C py 271 4.578293 10 C s
128 4.518253 5 C py 288 4.097739 10 C dyy
439 3.952499 20 H s 127 -3.754689 5 C px
259 -3.748741 9 C dyy 227 3.170166 8 C dxx
97 3.136964 4 O s 140 -3.114447 5 C dxx
Vector 273 Occ=0.000000D+00 E= 2.203759D+00
MO Center= 2.8D-01, -1.8D+00, -1.4D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 3.357127 11 C s 273 2.973476 10 C py
97 2.869562 4 O s 131 -2.415773 5 C px
127 -2.319991 5 C px 140 -2.154288 5 C dxx
40 -2.077301 2 C px 288 2.084719 10 C dyy
172 2.064064 6 C dyy 122 -1.988764 5 C s
Vector 274 Occ=0.000000D+00 E= 2.209507D+00
MO Center= 4.4D-01, 4.0D-01, 3.0D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 5.690977 6 C s 180 -5.543927 7 C s
409 -5.417743 17 H s 169 5.380494 6 C dxx
201 -5.052016 7 C dyy 419 4.875129 18 H s
172 4.721833 6 C dyy 97 4.483207 4 O s
126 4.248462 5 C s 257 -4.248687 9 C dxy
Vector 275 Occ=0.000000D+00 E= 2.272693D+00
MO Center= 8.4D-01, 3.9D-01, 3.4D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 10.335290 8 C dxx 429 -9.201386 19 H s
209 7.661043 8 C s 439 6.564710 20 H s
259 -6.214612 9 C dyy 201 -5.739865 7 C dyy
238 -5.545148 9 C s 419 5.231157 18 H s
180 -5.137176 7 C s 213 -4.820914 8 C s
Vector 276 Occ=0.000000D+00 E= 2.294104D+00
MO Center= -5.9D-02, 8.9D-03, 2.1D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
419 -6.806870 18 H s 201 6.531567 7 C dyy
227 -6.048103 8 C dxx 180 5.560668 7 C s
43 5.487875 2 C s 429 5.198230 19 H s
209 -4.719941 8 C s 14 -4.562976 1 C s
199 4.573371 7 C dxy 217 -4.350431 8 C s
Vector 277 Occ=0.000000D+00 E= 2.378340D+00
MO Center= 5.0D-01, -2.8D-01, 2.5D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 10.798885 6 C dxy 419 -9.879261 18 H s
184 -9.389566 7 C s 199 9.357700 7 C dxy
409 8.857344 17 H s 227 -8.502527 8 C dxx
429 8.283092 19 H s 201 7.731314 7 C dyy
213 7.288368 8 C s 257 -7.115803 9 C dxy
Vector 278 Occ=0.000000D+00 E= 2.397884D+00
MO Center= -3.8D-01, -1.4D+00, 9.1D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 11.623559 13 O s 449 -6.166849 21 H s
97 -4.872617 4 O s 360 4.766700 13 O py
242 4.508124 9 C s 271 3.583288 10 C s
213 -3.484148 8 C s 439 3.373931 20 H s
302 -3.125760 11 C py 333 -3.137938 12 O s
Vector 279 Occ=0.000000D+00 E= 2.455734D+00
MO Center= -4.2D-01, -2.7D-01, 1.5D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.293840 5 C s 213 -7.298567 8 C s
184 7.226369 7 C s 170 -6.522435 6 C dxy
199 -5.550721 7 C dxy 419 5.314234 18 H s
155 -5.180038 6 C s 257 5.158666 9 C dxy
429 -4.913427 19 H s 409 -4.851653 17 H s
Vector 280 Occ=0.000000D+00 E= 2.476500D+00
MO Center= -1.3D-01, -9.0D-01, 1.3D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 5.923917 9 C dxy 286 5.842828 10 C dxy
358 4.643602 13 O s 242 3.682185 9 C s
439 3.615964 20 H s 126 -3.378274 5 C s
14 3.250131 1 C s 97 2.608652 4 O s
301 2.615653 11 C px 98 2.515939 4 O px
Vector 281 Occ=0.000000D+00 E= 2.507801D+00
MO Center= -1.1D+00, 4.1D-01, -5.5D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.321180 4 O s 155 -8.877862 6 C s
358 7.218989 13 O s 127 6.487662 5 C px
170 -5.448654 6 C dxy 184 5.287963 7 C s
409 -5.248733 17 H s 242 5.125829 9 C s
273 -4.646123 10 C py 140 -4.338085 5 C dxx
Vector 282 Occ=0.000000D+00 E= 2.586224D+00
MO Center= -5.2D-01, 2.1D-01, -6.7D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.058185 3 O s 329 5.559892 12 O s
242 4.690486 9 C s 213 -3.976818 8 C s
217 -3.856055 8 C s 227 3.631843 8 C dxx
184 3.412607 7 C s 238 -3.308124 9 C s
429 -3.223576 19 H s 439 3.188132 20 H s
Vector 283 Occ=0.000000D+00 E= 2.617338D+00
MO Center= 2.5D-03, -8.8D-01, -5.4D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 8.642405 12 O s 68 -7.294941 3 O s
43 -4.912936 2 C s 126 4.277057 5 C s
14 3.927617 1 C s 213 -3.857266 8 C s
227 3.644504 8 C dxx 302 3.639206 11 C py
439 3.533705 20 H s 97 -3.350189 4 O s
Vector 284 Occ=0.000000D+00 E= 2.634509D+00
MO Center= -1.3D+00, 6.2D-01, -1.9D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.196945 3 O s 14 3.176936 1 C s
155 3.152032 6 C s 358 -3.129823 13 O s
170 2.804199 6 C dxy 272 2.778326 10 C px
141 2.741353 5 C dxy 242 -2.609093 9 C s
140 2.527990 5 C dxx 409 2.373434 17 H s
Vector 285 Occ=0.000000D+00 E= 2.663100D+00
MO Center= 5.3D-01, -1.0D+00, -3.7D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 6.306396 12 O s 126 4.393030 5 C s
314 -3.547127 11 C dxx 140 -3.261347 5 C dxx
217 3.119397 8 C s 296 -3.082898 11 C s
331 2.843270 12 O py 159 -2.479476 6 C s
301 -2.424992 11 C px 122 -2.357264 5 C s
Vector 286 Occ=0.000000D+00 E= 2.684432D+00
MO Center= 1.4D+00, -2.1D-01, 1.3D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.379085 1 C s 217 -2.331476 8 C s
329 -2.295839 12 O s 314 2.139048 11 C dxx
126 -1.943246 5 C s 286 1.941562 10 C dxy
44 1.792990 2 C px 257 1.648683 9 C dxy
302 -1.611984 11 C py 429 -1.585674 19 H s
Vector 287 Occ=0.000000D+00 E= 2.707943D+00
MO Center= -3.8D-01, -1.1D+00, 7.0D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 4.282921 11 C s 450 4.161138 21 H s
315 -4.061629 11 C dxy 362 -3.704652 13 O s
188 -3.501169 7 C s 449 -2.792024 21 H s
68 2.492643 3 O s 217 -2.197395 8 C s
285 -2.112321 10 C dxx 141 2.055716 5 C dxy
Vector 288 Occ=0.000000D+00 E= 2.777154D+00
MO Center= -2.5D+00, 2.5D-01, 1.2D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 2.917418 8 C s 358 -2.796837 13 O s
379 -2.767561 14 H s 304 -2.607852 11 C s
188 2.478472 7 C s 362 2.457176 13 O s
131 2.398508 5 C px 130 -2.038124 5 C s
389 1.963195 15 H s 160 -1.876042 6 C px
Vector 289 Occ=0.000000D+00 E= 2.825481D+00
MO Center= 1.9D+00, 1.0D+00, 3.5D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 1.770178 8 C s 159 -1.166066 6 C s
160 -1.161264 6 C px 183 -1.161619 7 C pz
39 -1.051183 2 C s 179 0.867303 7 C pz
241 0.860114 9 C pz 161 -0.750062 6 C py
189 -0.729119 7 C px 131 0.696336 5 C px
Vector 290 Occ=0.000000D+00 E= 2.835304D+00
MO Center= -6.8D-01, 7.1D-01, -1.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.724322 8 C s 159 -4.656976 6 C s
14 3.924875 1 C s 160 -3.713740 6 C px
131 3.346793 5 C px 43 -3.000586 2 C s
97 -2.998954 4 O s 189 -2.738603 7 C px
399 -2.745818 16 H s 190 2.468659 7 C py
Vector 291 Occ=0.000000D+00 E= 2.845020D+00
MO Center= 1.8D-01, 7.9D-01, 5.5D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.019270 8 C s 159 -4.161424 6 C s
43 -3.478819 2 C s 160 -3.074292 6 C px
189 -2.578017 7 C px 399 -2.440849 16 H s
190 2.264004 7 C py 14 2.049356 1 C s
213 1.909807 8 C s 161 -1.891136 6 C py
Vector 292 Occ=0.000000D+00 E= 2.863982D+00
MO Center= 3.0D-01, -4.9D-01, 1.9D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 3.706336 8 C s 43 -3.221022 2 C s
14 2.957696 1 C s 358 2.911136 13 O s
450 -2.449129 21 H s 188 2.247612 7 C s
155 2.226118 6 C s 429 2.140977 19 H s
273 -2.029817 10 C py 304 -2.018236 11 C s
Vector 293 Occ=0.000000D+00 E= 2.871157D+00
MO Center= 1.6D+00, 8.8D-01, 2.7D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 4.553499 8 C s 188 4.421774 7 C s
97 -3.610132 4 O s 271 3.376007 10 C s
429 3.145033 19 H s 304 -3.105723 11 C s
127 -2.882599 5 C px 419 2.630350 18 H s
409 2.456436 17 H s 160 -2.286582 6 C px
Vector 294 Occ=0.000000D+00 E= 2.898103D+00
MO Center= -8.4D-02, -5.7D-01, 1.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
450 -2.539172 21 H s 39 2.368378 2 C s
101 -2.371113 4 O s 126 1.928050 5 C s
358 1.793706 13 O s 14 1.775766 1 C s
217 1.661235 8 C s 188 1.634329 7 C s
399 1.555674 16 H s 317 -1.351535 11 C dyy
Vector 295 Occ=0.000000D+00 E= 2.913740D+00
MO Center= -9.9D-01, 4.9D-01, -2.1D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
450 2.325408 21 H s 188 -1.963938 7 C s
217 -1.651257 8 C s 304 1.592607 11 C s
97 1.529475 4 O s 271 -1.511662 10 C s
43 1.492306 2 C s 160 1.437743 6 C px
103 1.325792 4 O py 126 1.309070 5 C s
Vector 296 Occ=0.000000D+00 E= 2.931340D+00
MO Center= 1.9D-01, -4.4D-01, -1.1D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 5.272652 8 C s 160 -3.310541 6 C px
188 2.855587 7 C s 155 2.718285 6 C s
14 2.454666 1 C s 101 2.449987 4 O s
159 -2.438244 6 C s 131 2.251940 5 C px
304 -2.197472 11 C s 39 -2.151574 2 C s
Vector 297 Occ=0.000000D+00 E= 2.975618D+00
MO Center= -1.3D+00, 3.5D-01, -1.4D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.585905 1 C s 43 -5.446417 2 C s
97 -2.950478 4 O s 39 2.539129 2 C s
44 2.296692 2 C px 68 -2.205599 3 O s
389 2.049961 15 H s 399 1.995338 16 H s
6 -1.799548 1 C s 188 -1.433064 7 C s
Vector 298 Occ=0.000000D+00 E= 2.989271D+00
MO Center= -3.4D-01, 3.1D-01, 1.7D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.081020 2 C s 14 -6.372377 1 C s
131 2.381048 5 C px 184 -2.300968 7 C s
419 -2.264012 18 H s 68 2.220791 3 O s
188 1.742922 7 C s 213 1.654858 8 C s
130 -1.612604 5 C s 429 1.586854 19 H s
Vector 299 Occ=0.000000D+00 E= 3.001316D+00
MO Center= 1.4D+00, 5.7D-01, 2.8D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 5.169705 10 C s 126 -4.249397 5 C s
273 3.238094 10 C py 127 -3.127397 5 C px
429 -2.793584 19 H s 409 2.701936 17 H s
419 2.646662 18 H s 439 -2.449708 20 H s
156 2.360001 6 C px 244 -2.260560 9 C py
Vector 300 Occ=0.000000D+00 E= 3.065719D+00
MO Center= 1.4D+00, 7.1D-01, 2.9D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 3.717625 9 C s 155 3.550071 6 C s
97 2.860939 4 O s 244 2.861563 9 C py
409 2.742966 17 H s 184 -2.466850 7 C s
273 -2.329684 10 C py 157 -2.144500 6 C py
271 -2.117360 10 C s 213 -1.988324 8 C s
Vector 301 Occ=0.000000D+00 E= 3.087628D+00
MO Center= -3.6D-01, 6.2D-01, 6.6D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.274951 5 C s 217 4.864257 8 C s
155 -4.529425 6 C s 97 4.439158 4 O s
68 -3.997873 3 O s 184 3.634754 7 C s
10 -3.205963 1 C s 188 3.113261 7 C s
101 -2.984585 4 O s 160 -2.972649 6 C px
Vector 302 Occ=0.000000D+00 E= 3.091717D+00
MO Center= 1.1D+00, 4.2D-01, 2.7D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 4.855343 9 C s 155 3.744348 6 C s
439 3.563225 20 H s 217 -3.509408 8 C s
213 -3.452621 8 C s 244 2.798107 9 C py
409 2.761722 17 H s 157 -2.586194 6 C py
429 -2.575074 19 H s 159 2.415949 6 C s
Vector 303 Occ=0.000000D+00 E= 3.131356D+00
MO Center= -1.2D+00, 9.4D-01, -2.1D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.007814 3 O s 72 -3.435925 3 O s
10 -3.005400 1 C s 389 2.740002 15 H s
379 2.726281 14 H s 43 2.582518 2 C s
217 2.053009 8 C s 39 1.923908 2 C s
184 1.513379 7 C s 242 1.498282 9 C s
Vector 304 Occ=0.000000D+00 E= 3.138566D+00
MO Center= 7.2D-02, 7.2D-01, 7.5D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -2.523080 4 O s 39 2.311664 2 C s
131 1.766061 5 C px 68 -1.749214 3 O s
43 1.668898 2 C s 155 1.625931 6 C s
379 -1.496184 14 H s 101 -1.356710 4 O s
72 1.307780 3 O s 127 -1.198032 5 C px
Vector 305 Occ=0.000000D+00 E= 3.156347D+00
MO Center= -2.7D+00, 6.2D-01, -5.4D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
389 2.505001 15 H s 155 1.403401 6 C s
213 1.332554 8 C s 379 -1.107954 14 H s
27 -1.065183 1 C dyy 10 -1.022471 1 C s
39 -1.017786 2 C s 68 -0.944635 3 O s
128 -0.912889 5 C py 126 0.880961 5 C s
Vector 306 Occ=0.000000D+00 E= 3.163970D+00
MO Center= 4.1D-01, 3.8D-01, 2.1D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.763153 5 C s 97 6.042185 4 O s
242 5.508984 9 C s 155 -5.378114 6 C s
213 -4.646319 8 C s 271 -3.901854 10 C s
184 3.780129 7 C s 127 2.688397 5 C px
68 -2.571783 3 O s 101 -2.515470 4 O s
Vector 307 Occ=0.000000D+00 E= 3.174906D+00
MO Center= 1.3D+00, 5.5D-01, 2.6D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.145033 5 C s 68 -1.310603 3 O s
273 -1.292805 10 C py 43 -1.220373 2 C s
127 1.170118 5 C px 131 -1.166477 5 C px
155 -1.161258 6 C s 101 -1.109966 4 O s
10 1.079888 1 C s 213 -1.078552 8 C s
Vector 308 Occ=0.000000D+00 E= 3.184689D+00
MO Center= -5.0D-01, 7.4D-01, -1.0D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.134733 2 C s 68 3.710508 3 O s
10 3.324240 1 C s 39 2.620453 2 C s
127 2.321354 5 C px 358 2.213157 13 O s
379 -2.112158 14 H s 97 2.017865 4 O s
14 -1.991717 1 C s 40 1.962395 2 C px
Vector 309 Occ=0.000000D+00 E= 3.217711D+00
MO Center= 5.4D-01, -1.5D+00, -1.4D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 7.428442 12 O s 358 -4.522599 13 O s
272 2.543207 10 C px 362 2.386135 13 O s
333 -2.264562 12 O s 97 -2.202065 4 O s
126 2.213067 5 C s 305 2.162504 11 C px
348 -2.126740 12 O dzz 343 -1.983428 12 O dxx
Vector 310 Occ=0.000000D+00 E= 3.234521D+00
MO Center= -1.9D+00, 6.6D-01, -1.9D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.933002 3 O s 126 -3.264027 5 C s
329 -2.520209 12 O s 217 -2.385581 8 C s
10 -2.025734 1 C s 399 1.930962 16 H s
213 -1.887370 8 C s 159 1.495880 6 C s
160 1.461923 6 C px 40 -1.429136 2 C px
Vector 311 Occ=0.000000D+00 E= 3.251354D+00
MO Center= -4.5D-02, 4.8D-01, 2.4D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.398004 5 C s 97 5.333309 4 O s
127 4.198108 5 C px 184 3.593172 7 C s
271 -3.410012 10 C s 155 -3.295667 6 C s
68 3.155657 3 O s 101 -2.948690 4 O s
156 -2.469255 6 C px 409 -2.370540 17 H s
Vector 312 Occ=0.000000D+00 E= 3.284067D+00
MO Center= 1.2D+00, 5.7D-01, 2.1D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.796076 4 O s 127 2.487700 5 C px
213 -2.141152 8 C s 43 2.091004 2 C s
155 -1.920918 6 C s 271 -1.901543 10 C s
329 1.792692 12 O s 40 1.728880 2 C px
101 -1.569260 4 O s 14 -1.549700 1 C s
Vector 313 Occ=0.000000D+00 E= 3.286875D+00
MO Center= -2.9D-02, -6.7D-01, 1.3D-03, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 4.071923 8 C s 329 4.032734 12 O s
358 3.217645 13 O s 155 3.154108 6 C s
242 -3.077611 9 C s 184 -3.036815 7 C s
140 2.525090 5 C dxx 304 2.506640 11 C s
439 -2.353178 20 H s 362 -2.259180 13 O s
Vector 314 Occ=0.000000D+00 E= 3.298110D+00
MO Center= 6.0D-01, 1.5D-02, 1.5D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.801812 6 C s 126 1.967719 5 C s
358 1.545820 13 O s 101 -1.516466 4 O s
419 -1.447352 18 H s 286 -1.310833 10 C dxy
257 -1.241699 9 C dxy 429 1.242410 19 H s
242 -1.230624 9 C s 300 -1.224867 11 C s
Vector 315 Occ=0.000000D+00 E= 3.315385D+00
MO Center= 1.2D+00, 5.4D-01, 1.7D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.386185 6 C s 184 -3.726654 7 C s
68 -3.167805 3 O s 358 2.498742 13 O s
300 -2.438952 11 C s 43 -2.413283 2 C s
14 2.229517 1 C s 97 -2.037352 4 O s
271 1.894952 10 C s 429 1.891707 19 H s
Vector 316 Occ=0.000000D+00 E= 3.329700D+00
MO Center= 1.0D+00, -1.4D-01, 1.8D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.625583 5 C s 273 -3.212565 10 C py
43 -3.067142 2 C s 128 -2.586437 5 C py
217 -2.537802 8 C s 131 -2.490721 5 C px
300 -2.401028 11 C s 39 -2.286562 2 C s
155 2.262797 6 C s 159 1.960013 6 C s
Vector 317 Occ=0.000000D+00 E= 3.340812D+00
MO Center= 8.5D-01, -2.4D-01, 1.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 2.870967 8 C s 217 -2.841011 8 C s
126 -2.354683 5 C s 14 2.153736 1 C s
329 -1.783213 12 O s 127 1.584336 5 C px
272 -1.579001 10 C px 419 -1.569310 18 H s
189 1.476633 7 C px 362 1.483332 13 O s
Vector 318 Occ=0.000000D+00 E= 3.347277D+00
MO Center= 9.9D-03, 2.8D-01, 2.2D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.556137 5 C s 273 -3.126226 10 C py
272 3.004668 10 C px 128 -2.278060 5 C py
188 1.853548 7 C s 184 -1.824260 7 C s
301 -1.655092 11 C px 127 1.576469 5 C px
213 -1.549330 8 C s 358 -1.547355 13 O s
Vector 319 Occ=0.000000D+00 E= 3.363127D+00
MO Center= 4.7D-01, 2.9D-01, 1.0D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.661277 9 C s 271 -3.439924 10 C s
126 -2.814523 5 C s 243 -2.808416 9 C px
184 2.785094 7 C s 272 -2.755727 10 C px
429 -2.603307 19 H s 217 -2.529162 8 C s
214 2.238049 8 C px 157 -1.593868 6 C py
Vector 320 Occ=0.000000D+00 E= 3.377383D+00
MO Center= 4.2D-01, -5.7D-01, 4.4D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.917505 5 C s 213 -3.245748 8 C s
272 2.535221 10 C px 157 2.120146 6 C py
409 -1.929107 17 H s 329 -1.829372 12 O s
39 -1.810588 2 C s 101 1.637952 4 O s
242 -1.622777 9 C s 419 1.627448 18 H s
Vector 321 Occ=0.000000D+00 E= 3.406594D+00
MO Center= 1.2D+00, 2.8D-01, 2.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.097431 6 C s 242 -6.238039 9 C s
271 -5.546138 10 C s 128 -4.273712 5 C py
272 3.741643 10 C px 213 3.504802 8 C s
157 -2.990876 6 C py 358 -2.515713 13 O s
419 -2.150529 18 H s 329 2.087385 12 O s
Vector 322 Occ=0.000000D+00 E= 3.409377D+00
MO Center= 5.4D-01, 6.4D-01, 2.0D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -4.294921 6 C s 126 4.118673 5 C s
304 3.429611 11 C s 127 2.892355 5 C px
184 2.876964 7 C s 271 -2.633629 10 C s
190 2.295321 7 C py 188 -1.972632 7 C s
159 -1.924547 6 C s 273 -1.928042 10 C py
Vector 323 Occ=0.000000D+00 E= 3.428747D+00
MO Center= 6.4D-01, 3.2D-01, 1.5D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 4.390637 13 O s 329 -3.541039 12 O s
155 2.937546 6 C s 244 2.862979 9 C py
131 -2.265740 5 C px 243 -2.064749 9 C px
218 2.034226 8 C px 214 2.023994 8 C px
242 2.018874 9 C s 301 1.914949 11 C px
Vector 324 Occ=0.000000D+00 E= 3.437980D+00
MO Center= 9.5D-01, 6.6D-01, 2.4D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 5.055388 10 C s 273 2.869412 10 C py
127 -2.153980 5 C px 217 1.909048 8 C s
128 1.751958 5 C py 126 -1.689328 5 C s
419 1.654973 18 H s 101 -1.618690 4 O s
161 -1.598902 6 C py 440 -1.576485 20 H s
Vector 325 Occ=0.000000D+00 E= 3.452511D+00
MO Center= 3.0D-01, -6.7D-02, 1.1D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.698731 7 C s 213 -6.184712 8 C s
126 5.904390 5 C s 300 4.294634 11 C s
159 -3.721562 6 C s 217 3.597687 8 C s
409 -3.535280 17 H s 358 3.417691 13 O s
140 -2.786380 5 C dxx 271 -2.690292 10 C s
Vector 326 Occ=0.000000D+00 E= 3.466626D+00
MO Center= 6.7D-01, -1.4D-02, 1.1D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -3.055751 9 C s 10 2.935416 1 C s
126 2.454677 5 C s 127 2.383748 5 C px
156 -2.289794 6 C px 271 -2.128280 10 C s
213 1.979637 8 C s 272 1.954466 10 C px
97 1.807195 4 O s 40 1.721859 2 C px
Vector 327 Occ=0.000000D+00 E= 3.468525D+00
MO Center= 9.5D-01, 1.4D-01, 1.4D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.001066 7 C s 68 2.400319 3 O s
213 -2.283748 8 C s 217 2.135347 8 C s
409 -2.081697 17 H s 273 1.826178 10 C py
300 1.818156 11 C s 160 -1.788726 6 C px
186 -1.742465 7 C py 156 -1.713822 6 C px
Vector 328 Occ=0.000000D+00 E= 3.485857D+00
MO Center= -2.3D+00, 8.5D-01, -8.5D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.032310 1 C s 126 -4.875290 5 C s
39 -3.661061 2 C s 11 3.606770 1 C px
68 3.132267 3 O s 40 2.898485 2 C px
271 2.512052 10 C s 156 2.343763 6 C px
7 1.851430 1 C px 35 -1.823729 2 C s
Vector 329 Occ=0.000000D+00 E= 3.502502D+00
MO Center= 2.2D-01, 5.7D-01, 1.3D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.172770 5 C s 242 -4.729360 9 C s
213 3.998816 8 C s 68 -2.924553 3 O s
272 2.515242 10 C px 227 -2.171045 8 C dxx
301 -2.048226 11 C px 419 -1.985641 18 H s
155 -1.939628 6 C s 315 -1.941714 11 C dxy
Vector 330 Occ=0.000000D+00 E= 3.505662D+00
MO Center= 3.9D-01, 6.9D-01, 1.6D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.344789 1 C s 155 3.310215 6 C s
39 -2.729673 2 C s 14 1.955186 1 C s
271 -1.902449 10 C s 128 -1.807927 5 C py
11 1.741856 1 C px 126 -1.583996 5 C s
156 -1.561120 6 C px 40 1.363280 2 C px
Vector 331 Occ=0.000000D+00 E= 3.537557D+00
MO Center= -5.6D-01, 4.1D-01, -7.5D-03, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
273 3.236724 10 C py 358 2.810042 13 O s
127 -2.363556 5 C px 217 -2.248595 8 C s
155 -2.064687 6 C s 300 1.954839 11 C s
131 -1.941002 5 C px 160 1.793670 6 C px
159 1.722719 6 C s 213 1.691425 8 C s
Vector 332 Occ=0.000000D+00 E= 3.547599D+00
MO Center= 2.3D-01, 1.0D-01, 1.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.758593 7 C s 242 7.818266 9 C s
155 -7.401198 6 C s 213 -6.602465 8 C s
271 -4.928408 10 C s 304 4.863911 11 C s
300 4.441842 11 C s 272 -3.874779 10 C px
214 3.278999 8 C px 188 -3.192285 7 C s
Vector 333 Occ=0.000000D+00 E= 3.565433D+00
MO Center= -5.4D-01, 7.0D-01, 9.9D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 3.935101 10 C px 126 3.681127 5 C s
300 3.517889 11 C s 127 -3.325369 5 C px
217 3.139699 8 C s 101 -2.491485 4 O s
128 -2.221365 5 C py 155 1.953325 6 C s
159 -1.876885 6 C s 97 -1.791734 4 O s
Vector 334 Occ=0.000000D+00 E= 3.567198D+00
MO Center= 9.8D-01, 4.0D-01, 2.1D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.881473 4 O s 300 -3.591677 11 C s
184 -3.417763 7 C s 273 -3.325026 10 C py
127 3.286821 5 C px 14 3.151913 1 C s
10 2.218422 1 C s 272 -2.204190 10 C px
358 -2.201640 13 O s 101 2.083631 4 O s
Vector 335 Occ=0.000000D+00 E= 3.586213D+00
MO Center= -3.3D-01, 4.9D-01, 3.2D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.810363 4 O s 213 2.022355 8 C s
68 -1.984535 3 O s 217 1.866014 8 C s
39 -1.646521 2 C s 42 -1.624752 2 C pz
300 1.547218 11 C s 379 -1.540328 14 H s
273 1.526016 10 C py 131 1.449662 5 C px
Vector 336 Occ=0.000000D+00 E= 3.592215D+00
MO Center= 1.0D+00, 7.1D-01, 2.1D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.728669 3 O s 97 -2.589563 4 O s
155 2.450264 6 C s 184 -2.257013 7 C s
242 -1.758196 9 C s 101 -1.724760 4 O s
126 1.547984 5 C s 301 -1.529459 11 C px
42 1.513477 2 C pz 272 1.459652 10 C px
Vector 337 Occ=0.000000D+00 E= 3.598696D+00
MO Center= -1.0D+00, 4.4D-01, 5.0D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 2.366899 8 C s 379 2.106674 14 H s
9 -1.763269 1 C pz 271 -1.691898 10 C s
14 1.631198 1 C s 126 -1.610187 5 C s
43 -1.567075 2 C s 184 -1.461263 7 C s
244 -1.392100 9 C py 389 -1.331557 15 H s
Vector 338 Occ=0.000000D+00 E= 3.611797D+00
MO Center= -5.1D-01, 4.3D-01, 8.5D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 4.420305 11 C s 271 -3.647054 10 C s
273 2.699303 10 C py 126 -2.061659 5 C s
43 1.597080 2 C s 389 1.573928 15 H s
170 1.564881 6 C dxy 302 1.560068 11 C py
128 -1.547391 5 C py 14 -1.532387 1 C s
Vector 339 Occ=0.000000D+00 E= 3.619480D+00
MO Center= -5.7D-01, 1.2D-01, 4.6D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.074205 5 C s 300 -3.829072 11 C s
273 -3.283909 10 C py 184 2.434922 7 C s
379 -2.168624 14 H s 409 -2.136489 17 H s
43 -2.105109 2 C s 14 1.824112 1 C s
329 1.810549 12 O s 301 -1.776018 11 C px
Vector 340 Occ=0.000000D+00 E= 3.635046D+00
MO Center= -1.6D+00, 4.8D-01, -2.3D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.354323 4 O s 126 -3.850461 5 C s
272 -3.279928 10 C px 399 2.945491 16 H s
213 2.718534 8 C s 358 2.228652 13 O s
184 -2.156053 7 C s 68 1.951343 3 O s
8 -1.808514 1 C py 12 -1.711576 1 C py
Vector 341 Occ=0.000000D+00 E= 3.638464D+00
MO Center= 5.7D-01, 1.7D-01, 1.1D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -5.167800 9 C s 155 4.763357 6 C s
300 4.394431 11 C s 126 -3.849353 5 C s
273 3.600849 10 C py 272 3.340634 10 C px
358 -2.635120 13 O s 128 -2.229245 5 C py
302 2.201692 11 C py 243 2.179782 9 C px
Vector 342 Occ=0.000000D+00 E= 3.650251D+00
MO Center= 4.4D-01, 4.0D-01, 1.2D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.521733 4 O s 126 3.534562 5 C s
358 -2.716202 13 O s 409 -2.481593 17 H s
151 2.459912 6 C s 155 -2.466147 6 C s
329 2.274474 12 O s 14 -2.153112 1 C s
419 1.997613 18 H s 68 -1.954598 3 O s
Vector 343 Occ=0.000000D+00 E= 3.666059D+00
MO Center= -3.9D-01, 4.8D-01, 1.3D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 5.067297 8 C s 160 -3.516761 6 C px
126 3.491506 5 C s 188 3.142787 7 C s
170 -3.103965 6 C dxy 213 2.982885 8 C s
159 -2.926130 6 C s 184 -2.864538 7 C s
140 -2.376297 5 C dxx 190 2.296471 7 C py
Vector 344 Occ=0.000000D+00 E= 3.694247D+00
MO Center= 7.5D-01, 1.9D-01, 1.0D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 3.827100 10 C s 68 -2.580434 3 O s
155 -2.552186 6 C s 128 2.278691 5 C py
304 -2.017152 11 C s 217 -1.993515 8 C s
159 1.898699 6 C s 184 1.765281 7 C s
244 1.628803 9 C py 302 -1.588344 11 C py
Vector 345 Occ=0.000000D+00 E= 3.722598D+00
MO Center= 6.8D-01, -1.6D-01, 1.3D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -6.128064 7 C s 155 5.645283 6 C s
213 4.972695 8 C s 242 -3.803856 9 C s
273 3.645219 10 C py 127 -3.217647 5 C px
217 3.066680 8 C s 126 -3.013385 5 C s
271 2.805035 10 C s 97 -2.706548 4 O s
Vector 346 Occ=0.000000D+00 E= 3.728293D+00
MO Center= 7.4D-01, 5.1D-01, 2.3D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 10.883001 9 C s 126 10.759212 5 C s
184 10.578076 7 C s 213 -10.595775 8 C s
271 -9.339263 10 C s 155 -9.221852 6 C s
273 -6.890271 10 C py 127 5.121677 5 C px
186 -4.615342 7 C py 214 4.585762 8 C px
Vector 347 Occ=0.000000D+00 E= 3.766001D+00
MO Center= 7.7D-01, 6.9D-02, 1.6D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.491640 9 C s 271 -5.742261 10 C s
213 -3.408220 8 C s 272 -3.126798 10 C px
39 3.041856 2 C s 329 -2.732160 12 O s
300 2.661160 11 C s 199 2.496539 7 C dxy
358 2.321350 13 O s 409 -2.307402 17 H s
Vector 348 Occ=0.000000D+00 E= 3.778868D+00
MO Center= -3.1D-01, 6.8D-01, -5.0D-03, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.187920 2 C s 188 3.517172 7 C s
155 -3.057922 6 C s 217 2.560192 8 C s
160 -2.430731 6 C px 126 2.390276 5 C s
43 2.279606 2 C s 157 2.264908 6 C py
14 -2.234225 1 C s 127 2.179579 5 C px
Vector 349 Occ=0.000000D+00 E= 3.804666D+00
MO Center= 9.7D-01, 3.8D-01, 2.6D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
429 3.238384 19 H s 227 -3.116890 8 C dxx
217 3.099087 8 C s 97 2.994707 4 O s
242 2.874443 9 C s 439 -2.761209 20 H s
213 -2.594886 8 C s 419 -2.429366 18 H s
300 -2.415349 11 C s 170 2.345769 6 C dxy
Vector 350 Occ=0.000000D+00 E= 3.809929D+00
MO Center= -7.7D-01, 4.1D-01, 4.5D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.101852 6 C s 126 -4.398548 5 C s
213 4.404358 8 C s 97 3.401106 4 O s
242 -3.155925 9 C s 184 -3.111812 7 C s
14 -2.715377 1 C s 199 -2.573225 7 C dxy
39 2.502137 2 C s 286 2.504938 10 C dxy
Vector 351 Occ=0.000000D+00 E= 3.822951D+00
MO Center= -1.3D+00, 3.0D-02, -4.2D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -2.721067 10 C s 217 -2.707321 8 C s
329 -2.699355 12 O s 97 2.529226 4 O s
272 -2.274694 10 C px 300 2.228662 11 C s
242 2.152013 9 C s 155 -2.107299 6 C s
302 -2.088412 11 C py 304 2.041784 11 C s
Vector 352 Occ=0.000000D+00 E= 3.828674D+00
MO Center= 5.4D-01, 6.0D-01, 2.3D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 5.571567 5 C px 273 -4.773448 10 C py
271 -3.996150 10 C s 300 -3.971551 11 C s
213 -3.860945 8 C s 101 3.598263 4 O s
217 3.318325 8 C s 242 3.066756 9 C s
184 2.876442 7 C s 159 -2.413487 6 C s
Vector 353 Occ=0.000000D+00 E= 3.846148D+00
MO Center= -1.4D-01, 4.4D-01, 5.6D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 12.665313 9 C s 184 12.365766 7 C s
271 -12.316209 10 C s 213 -12.226025 8 C s
155 -11.100181 6 C s 126 8.994766 5 C s
214 5.730970 8 C px 244 5.230053 9 C py
127 4.911428 5 C px 217 -4.616388 8 C s
Vector 354 Occ=0.000000D+00 E= 3.856060D+00
MO Center= 6.3D-01, 1.7D-01, 1.9D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
429 -4.833170 19 H s 227 4.397051 8 C dxx
199 -4.195874 7 C dxy 122 3.954227 5 C s
257 3.792604 9 C dxy 143 3.538856 5 C dyy
419 3.429880 18 H s 39 -3.167853 2 C s
286 3.093621 10 C dxy 439 2.956706 20 H s
Vector 355 Occ=0.000000D+00 E= 3.912343D+00
MO Center= -2.0D+00, 6.5D-01, -1.7D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 11.399772 5 C s 271 -6.723254 10 C s
97 -4.175575 4 O s 184 3.645436 7 C s
213 -3.590784 8 C s 272 3.575053 10 C px
155 -3.467622 6 C s 128 -2.530784 5 C py
273 -2.439836 10 C py 358 -2.406379 13 O s
Vector 356 Occ=0.000000D+00 E= 3.939649D+00
MO Center= 4.1D-01, 2.7D-02, 1.8D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -15.940070 10 C s 126 14.848278 5 C s
155 -9.912574 6 C s 213 -9.168049 8 C s
184 9.100785 7 C s 242 8.275936 9 C s
273 -6.972538 10 C py 127 6.582351 5 C px
257 -5.072254 9 C dxy 170 4.711415 6 C dxy
Vector 357 Occ=0.000000D+00 E= 3.949411D+00
MO Center= -6.6D-01, -5.9D-01, 2.9D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.399412 5 C s 155 -4.979768 6 C s
184 3.073175 7 C s 271 -3.052947 10 C s
257 -2.778166 9 C dxy 217 2.758993 8 C s
43 -2.507598 2 C s 122 -2.432736 5 C s
68 2.265307 3 O s 429 2.201727 19 H s
Vector 358 Occ=0.000000D+00 E= 3.967511D+00
MO Center= 2.4D+00, 1.1D+00, 3.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 3.945530 10 C s 126 -3.000743 5 C s
155 2.158809 6 C s 242 -2.134790 9 C s
213 1.795376 8 C s 184 -1.770428 7 C s
257 1.234167 9 C dxy 127 -1.063770 5 C px
199 -1.045976 7 C dxy 214 -1.033805 8 C px
Vector 359 Occ=0.000000D+00 E= 3.978708D+00
MO Center= -2.2D+00, 3.4D-01, 1.1D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.498084 5 C s 271 -3.377702 10 C s
97 -2.292459 4 O s 242 2.125260 9 C s
14 1.773444 1 C s 155 -1.625293 6 C s
243 -1.632050 9 C px 184 1.606116 7 C s
213 -1.506067 8 C s 101 -1.252350 4 O s
Vector 360 Occ=0.000000D+00 E= 4.003664D+00
MO Center= 2.0D+00, 9.7D-01, 3.5D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 1.774479 9 C s 271 -1.433568 10 C s
126 1.156572 5 C s 315 1.132667 11 C dxy
272 -1.099484 10 C px 155 -0.980002 6 C s
184 0.914956 7 C s 285 0.825728 10 C dxx
301 0.812178 11 C px 170 0.803429 6 C dxy
Vector 361 Occ=0.000000D+00 E= 4.007131D+00
MO Center= 9.5D-02, -1.2D+00, -3.1D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.291124 9 C s 272 -4.290598 10 C px
155 -3.294091 6 C s 213 -3.265414 8 C s
271 -3.039761 10 C s 184 2.993922 7 C s
301 2.518634 11 C px 243 -2.409723 9 C px
329 -2.295347 12 O s 128 2.248383 5 C py
Vector 362 Occ=0.000000D+00 E= 4.017827D+00
MO Center= 8.2D-01, 9.9D-01, 3.4D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 1.168195 9 C s 272 -1.090155 10 C px
43 1.032051 2 C s 273 0.966805 10 C py
243 -0.923855 9 C px 128 0.866197 5 C py
271 -0.868640 10 C s 141 0.804346 5 C dxy
11 -0.791262 1 C px 126 -0.780973 5 C s
Vector 363 Occ=0.000000D+00 E= 4.030536D+00
MO Center= -1.5D+00, 7.0D-01, -1.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.736903 5 C s 271 -3.486100 10 C s
14 -2.915204 1 C s 273 -2.267897 10 C py
184 2.018710 7 C s 128 -1.824052 5 C py
155 -1.830105 6 C s 127 1.739875 5 C px
242 1.745237 9 C s 11 1.710740 1 C px
Vector 364 Occ=0.000000D+00 E= 4.043754D+00
MO Center= 1.6D+00, 8.4D-01, 2.7D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.394290 1 C s 43 -1.738727 2 C s
217 1.324638 8 C s 242 -1.217854 9 C s
131 1.111039 5 C px 160 -1.041063 6 C px
184 -1.009979 7 C s 213 0.989630 8 C s
170 0.972955 6 C dxy 155 0.910973 6 C s
Vector 365 Occ=0.000000D+00 E= 4.051694D+00
MO Center= 4.6D-01, 2.2D-01, 1.7D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 4.405617 11 C s 273 4.362133 10 C py
126 -3.887019 5 C s 14 -3.494247 1 C s
128 3.333222 5 C py 43 3.190665 2 C s
141 3.188318 5 C dxy 170 -3.150373 6 C dxy
127 -2.552010 5 C px 285 -2.528863 10 C dxx
Vector 366 Occ=0.000000D+00 E= 4.095764D+00
MO Center= 9.4D-01, 1.3D-01, 1.6D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 9.381801 10 C s 242 -7.025386 9 C s
126 -6.932564 5 C s 213 6.407367 8 C s
227 -5.533821 8 C dxx 429 5.327530 19 H s
257 -3.571902 9 C dxy 439 -3.357588 20 H s
209 -3.289741 8 C s 259 2.910747 9 C dyy
Vector 367 Occ=0.000000D+00 E= 4.118983D+00
MO Center= -9.4D-01, 9.3D-01, 2.7D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.059384 7 C s 271 -4.785001 10 C s
419 4.063170 18 H s 14 3.877859 1 C s
213 -3.508201 8 C s 242 3.309656 9 C s
97 -3.255242 4 O s 201 -3.204018 7 C dyy
199 -3.116786 7 C dxy 180 -3.098645 7 C s
Vector 368 Occ=0.000000D+00 E= 4.124604D+00
MO Center= -2.7D+00, 7.0D-01, -1.7D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.938474 5 C s 419 -2.204545 18 H s
199 2.141753 7 C dxy 272 2.060895 10 C px
273 -2.032734 10 C py 450 -2.030680 21 H s
242 -1.988846 9 C s 128 -1.974532 5 C py
97 1.874488 4 O s 184 -1.735745 7 C s
Vector 369 Occ=0.000000D+00 E= 4.138059D+00
MO Center= -1.5D+00, 7.9D-01, -1.4D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -9.273331 10 C s 126 8.688869 5 C s
184 7.190848 7 C s 155 -6.317797 6 C s
213 -6.226895 8 C s 242 5.021068 9 C s
14 -2.864711 1 C s 188 2.825582 7 C s
419 2.775270 18 H s 127 2.701698 5 C px
Vector 370 Occ=0.000000D+00 E= 4.149010D+00
MO Center= 1.4D+00, 3.9D-01, 2.4D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.577435 7 C s 126 4.824831 5 C s
213 -4.463832 8 C s 257 -4.059927 9 C dxy
439 -3.680459 20 H s 141 3.147879 5 C dxy
180 -3.102603 7 C s 286 -2.996053 10 C dxy
419 2.992552 18 H s 209 2.820778 8 C s
Vector 371 Occ=0.000000D+00 E= 4.155014D+00
MO Center= -2.5D+00, 4.7D-01, 1.7D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.246559 4 O s 242 -3.440022 9 C s
184 -3.343019 7 C s 271 2.505277 10 C s
419 -2.513727 18 H s 155 2.476108 6 C s
199 2.318451 7 C dxy 213 2.219977 8 C s
201 2.067261 7 C dyy 170 1.951242 6 C dxy
Vector 372 Occ=0.000000D+00 E= 4.172130D+00
MO Center= 1.7D+00, 8.0D-01, 3.4D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 5.407475 9 C s 409 4.972392 17 H s
213 -4.899975 8 C s 155 4.429818 6 C s
439 4.257031 20 H s 259 -3.321717 9 C dyy
170 3.267679 6 C dxy 209 3.100032 8 C s
127 -3.023039 5 C px 429 -2.939518 19 H s
Vector 373 Occ=0.000000D+00 E= 4.195317D+00
MO Center= 5.8D-01, 2.9D-01, 2.8D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 9.437320 6 C s 184 -8.103328 7 C s
213 7.019243 8 C s 242 -4.504120 9 C s
300 4.005273 11 C s 288 3.513292 10 C dyy
286 3.166279 10 C dxy 126 -3.106291 5 C s
214 -2.966372 8 C px 128 -2.852719 5 C py
Vector 374 Occ=0.000000D+00 E= 4.229761D+00
MO Center= 8.8D-01, 6.5D-01, 3.3D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 10.183459 6 C s 242 -9.470501 9 C s
184 -8.952226 7 C s 213 8.571336 8 C s
126 -6.611586 5 C s 151 -4.818714 6 C s
271 4.705285 10 C s 238 4.413830 9 C s
180 4.204990 7 C s 169 -3.731864 6 C dxx
Vector 375 Occ=0.000000D+00 E= 4.260864D+00
MO Center= 2.7D-01, -2.9D-01, 2.3D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 4.404089 8 C s 184 -3.957614 7 C s
170 -3.585555 6 C dxy 199 -3.315692 7 C dxy
217 -3.313920 8 C s 68 -2.883591 3 O s
271 -2.844062 10 C s 159 2.674298 6 C s
450 2.432670 21 H s 230 -2.176204 8 C dyy
Vector 376 Occ=0.000000D+00 E= 4.269676D+00
MO Center= 1.7D+00, 8.8D-01, 3.5D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -3.164757 8 C s 244 3.007669 9 C py
126 2.939876 5 C s 184 -2.367239 7 C s
257 -2.373461 9 C dxy 156 2.209925 6 C px
215 2.116058 8 C py 155 -2.043951 6 C s
243 1.987721 9 C px 273 -1.852517 10 C py
Vector 377 Occ=0.000000D+00 E= 4.273332D+00
MO Center= -2.1D+00, 1.6D-01, 2.3D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 2.640070 10 C s 242 -2.364220 9 C s
39 2.189733 2 C s 68 -2.023657 3 O s
217 -1.894915 8 C s 409 1.871883 17 H s
273 1.755634 10 C py 127 -1.698336 5 C px
10 -1.653311 1 C s 302 1.632271 11 C py
Vector 378 Occ=0.000000D+00 E= 4.300259D+00
MO Center= 1.2D+00, 3.6D-01, 2.7D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 4.404492 10 C s 156 3.945100 6 C px
126 -3.584403 5 C s 185 3.491026 7 C px
155 3.347382 6 C s 184 -2.772971 7 C s
217 2.694287 8 C s 122 2.668163 5 C s
128 2.646261 5 C py 329 -2.453635 12 O s
Vector 379 Occ=0.000000D+00 E= 4.339566D+00
MO Center= 1.5D+00, 6.5D-01, 3.1D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 4.926536 8 C py 126 4.269982 5 C s
185 -4.076321 7 C px 243 3.953207 9 C px
300 -3.908814 11 C s 140 3.886703 5 C dxx
159 3.710784 6 C s 217 -3.558415 8 C s
288 -3.576091 10 C dyy 304 -3.507723 11 C s
Vector 380 Occ=0.000000D+00 E= 4.403365D+00
MO Center= 3.9D-01, -2.0D-01, 3.4D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 5.339138 5 C py 156 4.629018 6 C px
215 -4.458732 8 C py 213 4.349775 8 C s
185 4.314883 7 C px 242 -4.134549 9 C s
244 -3.667519 9 C py 273 3.622123 10 C py
272 -3.413066 10 C px 243 -3.083876 9 C px
Vector 381 Occ=0.000000D+00 E= 4.409317D+00
MO Center= -4.3D-02, -3.0D-01, 3.6D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 4.884150 10 C px 128 -4.053933 5 C py
185 -3.750975 7 C px 215 3.601310 8 C py
156 -3.468487 6 C px 243 3.474670 9 C px
409 -2.828235 17 H s 126 -2.393595 5 C s
244 2.357670 9 C py 180 -2.314603 7 C s
Vector 382 Occ=0.000000D+00 E= 4.443991D+00
MO Center= 1.5D+00, 4.2D-01, 3.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.211464 5 C s 217 -6.058160 8 C s
429 -6.010801 19 H s 128 -5.906415 5 C py
272 5.602226 10 C px 227 5.452425 8 C dxx
439 4.520427 20 H s 159 4.401839 6 C s
257 3.791983 9 C dxy 243 3.426983 9 C px
Vector 383 Occ=0.000000D+00 E= 4.576562D+00
MO Center= 1.2D+00, -3.0D-01, 1.6D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
439 4.940580 20 H s 170 4.782078 6 C dxy
199 3.940890 7 C dxy 300 3.537499 11 C s
184 3.167243 7 C s 419 -2.986872 18 H s
259 -2.968389 9 C dyy 409 2.663239 17 H s
217 -2.645840 8 C s 242 -2.425558 9 C s
Vector 384 Occ=0.000000D+00 E= 4.628366D+00
MO Center= 1.4D+00, 4.9D-01, 3.0D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.777529 5 C s 271 -10.093619 10 C s
242 8.397259 9 C s 213 -7.628764 8 C s
143 -7.498999 5 C dyy 286 -7.182959 10 C dxy
155 -6.923526 6 C s 151 6.593407 6 C s
209 6.332552 8 C s 122 -6.106918 5 C s
Vector 385 Occ=0.000000D+00 E= 4.690037D+00
MO Center= -3.0D+00, 7.6D-01, -1.7D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.558254 1 C s 43 -4.700827 2 C s
39 2.097058 2 C s 6 1.869481 1 C s
44 1.722091 2 C px 36 1.625352 2 C px
10 -1.574557 1 C s 7 1.546995 1 C px
24 1.464285 1 C dxx 53 -1.444086 2 C dxx
Vector 386 Occ=0.000000D+00 E= 4.729276D+00
MO Center= 2.3D+00, 8.2D-01, 3.2D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -4.480092 10 C s 184 4.341497 7 C s
242 3.866880 9 C s 155 -2.854133 6 C s
286 -2.848987 10 C dxy 217 2.593290 8 C s
131 2.490489 5 C px 429 -2.424114 19 H s
126 2.386711 5 C s 300 -2.055761 11 C s
Vector 387 Occ=0.000000D+00 E= 4.788020D+00
MO Center= 1.2D+00, 7.2D-01, 3.6D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.437484 6 C s 242 -3.570244 9 C s
170 -3.223962 6 C dxy 409 -3.096002 17 H s
257 2.596687 9 C dxy 272 2.053989 10 C px
127 -1.961283 5 C px 439 1.941440 20 H s
126 1.815329 5 C s 160 -1.741535 6 C px
Vector 388 Occ=0.000000D+00 E= 4.996766D+00
MO Center= 1.4D+00, 1.7D-01, 2.4D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.243116 5 C s 101 -1.920906 4 O s
271 1.886027 10 C s 14 -1.874900 1 C s
122 -1.738478 5 C s 304 1.742006 11 C s
300 1.696465 11 C s 429 1.664105 19 H s
239 -1.649380 9 C px 277 1.644769 10 C py
Vector 389 Occ=0.000000D+00 E= 5.046157D+00
MO Center= -3.2D+00, 4.9D-01, -1.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 1.183524 5 C py 8 -0.976375 1 C py
272 -0.979155 10 C px 271 0.956602 10 C s
393 -0.862608 15 H py 9 -0.841936 1 C pz
389 -0.834672 15 H s 155 -0.789302 6 C s
384 -0.750529 14 H pz 390 0.684822 15 H s
Vector 390 Occ=0.000000D+00 E= 5.080097D+00
MO Center= -8.9D-01, -2.1D+00, 1.2D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
357 1.425031 13 O pz 353 -1.144184 13 O pz
217 1.089106 8 C s 361 -1.054922 13 O pz
126 -0.825843 5 C s 188 0.774894 7 C s
304 -0.730837 11 C s 14 -0.683794 1 C s
273 0.651903 10 C py 365 0.643090 13 O pz
Vector 391 Occ=0.000000D+00 E= 5.108222D+00
MO Center= -2.5D-01, 4.9D-01, -1.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.690396 2 C s 14 -1.492048 1 C s
286 -1.288448 10 C dxy 126 1.174321 5 C s
124 1.073649 5 C py 182 1.045893 7 C py
184 0.968783 7 C s 180 -0.947084 7 C s
228 -0.923512 8 C dxy 201 -0.909147 7 C dyy
Vector 392 Occ=0.000000D+00 E= 5.118316D+00
MO Center= -1.4D+00, 1.0D+00, -3.0D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.196573 1 C s 43 -2.061164 2 C s
126 -1.259751 5 C s 44 1.192410 2 C px
39 1.088374 2 C s 124 1.011076 5 C py
131 -1.006058 5 C px 188 -0.997865 7 C s
153 0.890812 6 C py 182 0.868369 7 C py
Vector 393 Occ=0.000000D+00 E= 5.122497D+00
MO Center= 4.0D-01, -1.5D+00, -3.8D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.872852 5 C s 217 1.599972 8 C s
188 1.560040 7 C s 304 -1.507934 11 C s
160 -1.403386 6 C px 131 1.370723 5 C px
248 -1.309060 9 C py 328 -1.188612 12 O pz
132 -0.966118 5 C py 130 -0.953327 5 C s
Vector 394 Occ=0.000000D+00 E= 5.132442D+00
MO Center= 1.8D+00, 3.3D-01, 2.1D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 1.825713 6 C px 300 1.623871 11 C s
248 1.506644 9 C py 151 -1.489294 6 C s
217 -1.452316 8 C s 155 1.420113 6 C s
188 -1.423962 7 C s 180 1.352260 7 C s
169 -1.286002 6 C dxx 170 1.281161 6 C dxy
Vector 395 Occ=0.000000D+00 E= 5.143160D+00
MO Center= -1.1D+00, 1.2D+00, -6.5D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 0.969638 4 O s 156 -0.964777 6 C px
127 0.926092 5 C px 66 0.912943 3 O py
67 0.877900 3 O pz 184 0.844448 7 C s
209 -0.846408 8 C s 141 -0.789975 5 C dxy
101 0.781408 4 O s 39 -0.743915 2 C s
Vector 396 Occ=0.000000D+00 E= 5.242942D+00
MO Center= 1.5D+00, 8.2D-01, 3.6D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 4.904654 8 C dxx 201 -4.131579 7 C dyy
257 3.787986 9 C dxy 429 -3.724175 19 H s
419 3.651636 18 H s 273 3.224532 10 C py
180 -2.895127 7 C s 209 2.892896 8 C s
170 -2.874500 6 C dxy 199 -2.743380 7 C dxy
Vector 397 Occ=0.000000D+00 E= 5.257741D+00
MO Center= 4.4D-01, 6.0D-01, 3.4D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 4.109682 5 C py 272 -3.906415 10 C px
155 -3.226369 6 C s 199 3.193481 7 C dxy
227 -2.772394 8 C dxx 101 2.533829 4 O s
170 2.412521 6 C dxy 188 2.406250 7 C s
429 2.322443 19 H s 304 -2.276370 11 C s
Vector 398 Occ=0.000000D+00 E= 5.341933D+00
MO Center= -4.2D-01, 7.9D-01, -4.6D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.452077 1 C s 217 3.050328 8 C s
101 2.907342 4 O s 43 -2.796434 2 C s
40 -2.420055 2 C px 159 -2.191351 6 C s
39 -2.062230 2 C s 44 1.958927 2 C px
141 1.801950 5 C dxy 10 -1.646491 1 C s
Vector 399 Occ=0.000000D+00 E= 5.371785D+00
MO Center= -2.4D-01, 4.4D-01, -3.1D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.432776 1 C s 128 -3.400851 5 C py
43 -2.836428 2 C s 272 2.743869 10 C px
155 2.170694 6 C s 44 1.899571 2 C px
271 -1.753396 10 C s 141 -1.705165 5 C dxy
157 -1.692422 6 C py 228 -1.634134 8 C dxy
Vector 400 Occ=0.000000D+00 E= 5.431214D+00
MO Center= 8.1D-01, -1.7D+00, -1.9D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 3.588777 10 C dxy 273 -2.885547 10 C py
141 -2.750515 5 C dxy 124 -2.169467 5 C py
302 -1.860460 11 C py 358 -1.761056 13 O s
288 -1.680662 10 C dyy 128 -1.620302 5 C py
127 1.556732 5 C px 301 -1.525450 11 C px
Vector 401 Occ=0.000000D+00 E= 5.641237D+00
MO Center= -1.3D+00, 5.3D-01, 1.6D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
273 3.319666 10 C py 271 2.933993 10 C s
217 2.537022 8 C s 140 -2.505590 5 C dxx
170 -2.369390 6 C dxy 127 -2.316117 5 C px
300 2.260782 11 C s 39 2.238546 2 C s
128 2.184757 5 C py 43 -1.986104 2 C s
Vector 402 Occ=0.000000D+00 E= 5.772006D+00
MO Center= -6.5D-01, -2.0D+00, 1.3D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 3.516355 10 C s 126 -2.949600 5 C s
272 -2.310214 10 C px 285 -2.270975 10 C dxx
300 -1.899672 11 C s 362 1.817642 13 O s
329 -1.733336 12 O s 128 1.678174 5 C py
302 -1.646497 11 C py 356 -1.636089 13 O py
Vector 403 Occ=0.000000D+00 E= 5.952883D+00
MO Center= -9.8D-01, 3.9D-01, 2.8D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.679293 6 C s 271 4.507609 10 C s
127 -4.212684 5 C px 242 -3.785256 9 C s
184 -3.072291 7 C s 126 -2.957257 5 C s
272 2.873484 10 C px 273 2.413660 10 C py
170 -2.250620 6 C dxy 213 2.069194 8 C s
Vector 404 Occ=0.000000D+00 E= 6.131960D+00
MO Center= -3.0D-01, -2.1D+00, 1.6D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 3.438924 10 C dxy 155 2.607000 6 C s
242 -2.012873 9 C s 257 1.929463 9 C dxy
143 1.858055 5 C dyy 298 -1.739990 11 C py
126 -1.630392 5 C s 128 -1.602556 5 C py
184 -1.565670 7 C s 272 1.457703 10 C px
Vector 405 Occ=0.000000D+00 E= 6.327418D+00
MO Center= -1.6D+00, 1.5D+00, -8.7D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 2.321169 2 C s 155 -2.306098 6 C s
38 -1.994285 2 C pz 39 -1.980341 2 C s
37 1.842827 2 C py 67 -1.593628 3 O pz
66 1.512096 3 O py 126 1.486066 5 C s
184 1.413268 7 C s 57 -1.380253 2 C dyz
Vector 406 Occ=0.000000D+00 E= 6.469112D+00
MO Center= 4.6D-01, -2.6D+00, -2.6D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 2.696175 9 C s 315 2.460503 11 C dxy
297 -2.174955 11 C px 285 1.900419 10 C dxx
298 1.826182 11 C py 317 -1.818286 11 C dyy
296 -1.603302 11 C s 238 -1.586518 9 C s
327 1.563008 12 O py 329 1.486549 12 O s
Vector 407 Occ=0.000000D+00 E= 6.824459D+00
MO Center= 6.1D-01, -2.7D+00, -3.8D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.354278 5 C s 339 -1.273203 12 O dxz
341 -1.002262 12 O dyz 272 0.772757 10 C px
273 -0.773551 10 C py 368 -0.762635 13 O dxz
345 0.637106 12 O dxz 155 -0.610458 6 C s
347 0.510711 12 O dyz 301 -0.453715 11 C px
Vector 408 Occ=0.000000D+00 E= 6.836589D+00
MO Center= -1.5D+00, 1.6D+00, -1.0D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 1.311752 3 O dxy 156 -1.257437 6 C px
78 1.114668 3 O dxz 97 1.007301 4 O s
128 -0.843676 5 C py 126 -0.787074 5 C s
83 -0.695738 3 O dxy 184 0.628544 7 C s
143 -0.604437 5 C dyy 185 -0.606593 7 C px
Vector 409 Occ=0.000000D+00 E= 6.902149D+00
MO Center= -1.5D+00, 1.6D+00, -1.1D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 1.433506 5 C px 101 1.291618 4 O s
97 1.238091 4 O s 155 -1.052014 6 C s
273 -1.016909 10 C py 39 -0.981053 2 C s
184 0.970281 7 C s 80 0.912516 3 O dyz
271 -0.858533 10 C s 76 -0.833151 3 O dxx
Vector 410 Occ=0.000000D+00 E= 6.915659D+00
MO Center= -5.5D-01, -2.3D+00, 1.0D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
370 1.524945 13 O dyz 217 1.325829 8 C s
272 -1.301792 10 C px 128 1.183416 5 C py
97 1.172621 4 O s 155 -1.156086 6 C s
242 1.029305 9 C s 376 -0.933154 13 O dyz
160 -0.800741 6 C px 159 -0.719776 6 C s
Vector 411 Occ=0.000000D+00 E= 6.947022D+00
MO Center= 8.7D-01, -2.7D+00, -4.8D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.509010 5 C s 301 -1.282442 11 C px
273 -1.244282 10 C py 358 -1.210468 13 O s
338 1.104072 12 O dxy 315 1.062077 11 C dxy
127 1.023751 5 C px 329 1.003056 12 O s
362 -0.954933 13 O s 271 -0.868111 10 C s
Vector 412 Occ=0.000000D+00 E= 7.020018D+00
MO Center= -1.3D+00, 5.2D-01, -4.7D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 1.753645 5 C py 155 -1.413212 6 C s
272 -1.365426 10 C px 271 1.328672 10 C s
141 -1.008025 5 C dxy 242 0.919363 9 C s
273 0.808155 10 C py 170 -0.784110 6 C dxy
107 0.774406 4 O dxz 368 0.650797 13 O dxz
Vector 413 Occ=0.000000D+00 E= 7.027981D+00
MO Center= -6.8D-01, -1.6D+00, -1.3D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 1.299723 13 O dxz 155 1.150739 6 C s
374 -0.926796 13 O dxz 271 -0.889522 10 C s
170 0.856681 6 C dxy 128 -0.805569 5 C py
43 0.694440 2 C s 286 -0.649424 10 C dxy
339 -0.587179 12 O dxz 141 0.578232 5 C dxy
Vector 414 Occ=0.000000D+00 E= 7.068965D+00
MO Center= -1.2D+00, 4.9D-01, 7.1D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.744586 4 O s 217 1.455596 8 C s
155 -1.374548 6 C s 109 1.327653 4 O dyz
122 -1.131999 5 C s 126 1.128070 5 C s
115 -1.000769 4 O dyz 140 -0.983264 5 C dxx
160 -0.834503 6 C px 128 0.828387 5 C py
Vector 415 Occ=0.000000D+00 E= 7.122272D+00
MO Center= -1.5D-01, -1.4D+00, -2.1D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 1.069747 11 C dxy 126 0.880593 5 C s
341 -0.811695 12 O dyz 286 0.796837 10 C dxy
170 -0.694254 6 C dxy 347 0.657369 12 O dyz
339 0.624486 12 O dxz 43 -0.601132 2 C s
128 -0.557678 5 C py 140 -0.527854 5 C dxx
Vector 416 Occ=0.000000D+00 E= 7.132356D+00
MO Center= -4.9D-01, -8.4D-01, -2.7D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 1.172891 10 C dxy 170 -1.034011 6 C dxy
341 0.849757 12 O dyz 257 0.836445 9 C dxy
143 0.731581 5 C dyy 199 -0.671751 7 C dxy
107 0.650075 4 O dxz 347 -0.640622 12 O dyz
409 -0.624053 17 H s 140 -0.577749 5 C dxx
Vector 417 Occ=0.000000D+00 E= 7.199488D+00
MO Center= -1.1D+00, 4.1D-02, 1.5D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 1.277459 5 C dxy 286 1.231149 10 C dxy
107 -1.132202 4 O dxz 106 -1.029554 4 O dxy
113 0.977798 4 O dxz 97 0.937757 4 O s
257 0.939713 9 C dxy 112 0.913047 4 O dxy
128 -0.816038 5 C py 155 0.817138 6 C s
Vector 418 Occ=0.000000D+00 E= 7.280546D+00
MO Center= -4.1D-01, -2.0D+00, -1.0D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 4.614767 13 O s 329 -2.986380 12 O s
301 2.967538 11 C px 272 -2.134389 10 C px
126 -2.068124 5 C s 333 -1.546666 12 O s
68 1.495536 3 O s 302 -1.468831 11 C py
242 1.413775 9 C s 362 1.417363 13 O s
Vector 419 Occ=0.000000D+00 E= 7.295518D+00
MO Center= -1.3D+00, 1.0D+00, -7.8D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.411037 3 O s 39 2.025411 2 C s
42 1.997745 2 C pz 101 -1.922677 4 O s
41 -1.831405 2 C py 56 -1.425276 2 C dyy
58 -1.358431 2 C dzz 300 1.314304 11 C s
69 -1.238025 3 O px 71 1.213182 3 O pz
Vector 420 Occ=0.000000D+00 E= 7.329365D+00
MO Center= 1.3D-01, -1.6D+00, -5.0D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.706225 3 O s 329 2.417602 12 O s
317 -2.159639 11 C dyy 286 1.928580 10 C dxy
97 1.708113 4 O s 242 1.584616 9 C s
271 -1.392918 10 C s 330 -1.270854 12 O px
155 -1.246036 6 C s 257 1.204466 9 C dxy
Vector 421 Occ=0.000000D+00 E= 7.367895D+00
MO Center= -7.1D-01, -1.8D-01, -5.7D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.969461 3 O s 97 2.747808 4 O s
53 -1.904841 2 C dxx 358 1.724727 13 O s
10 -1.643935 1 C s 39 1.314730 2 C s
35 -1.285588 2 C s 71 1.130705 3 O pz
86 -1.129652 3 O dyz 127 1.086933 5 C px
Vector 422 Occ=0.000000D+00 E= 7.390534D+00
MO Center= -1.3D-01, -1.9D+00, -2.4D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 4.347291 13 O s 329 3.854246 12 O s
314 -2.511500 11 C dxx 126 2.464399 5 C s
68 -2.098805 3 O s 242 2.007669 9 C s
296 -1.906636 11 C s 317 -1.777326 11 C dyy
331 1.702545 12 O py 273 -1.654941 10 C py
Vector 423 Occ=0.000000D+00 E= 7.468327D+00
MO Center= -1.1D+00, -4.2D-01, 1.6D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.031299 5 C s 97 2.067805 4 O s
14 -2.052300 1 C s 271 -1.835096 10 C s
155 -1.773895 6 C s 43 1.711572 2 C s
329 1.603693 12 O s 213 -1.571052 8 C s
304 1.444088 11 C s 35 -1.337321 2 C s
Vector 424 Occ=0.000000D+00 E= 7.492118D+00
MO Center= -9.1D-01, -1.0D+00, 1.1D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 2.206622 12 O s 217 1.959521 8 C s
300 1.842691 11 C s 159 -1.804821 6 C s
43 -1.697778 2 C s 141 1.701065 5 C dxy
126 1.669595 5 C s 14 1.558431 1 C s
304 1.548423 11 C s 314 -1.512293 11 C dxx
Vector 425 Occ=0.000000D+00 E= 7.582760D+00
MO Center= -1.0D+00, -5.8D-01, 2.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.899890 4 O s 155 -2.499344 6 C s
127 2.451412 5 C px 98 2.332471 4 O px
122 -1.976671 5 C s 242 1.587996 9 C s
271 -1.568049 10 C s 272 -1.431076 10 C px
143 -1.280560 5 C dyy 140 -1.254264 5 C dxx
Vector 426 Occ=0.000000D+00 E= 7.649990D+00
MO Center= -9.0D-01, -1.2D+00, 2.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
273 -2.363134 10 C py 97 2.278514 4 O s
127 2.077630 5 C px 358 2.021743 13 O s
98 1.884726 4 O px 449 -1.868631 21 H s
126 1.706304 5 C s 140 -1.712144 5 C dxx
122 -1.606921 5 C s 373 -1.406649 13 O dxy
Vector 427 Occ=0.000000D+00 E= 8.613384D+00
MO Center= 1.8D+00, 7.1D-01, 3.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 3.548221 8 C s 126 3.441049 5 C s
180 3.325171 7 C s 238 3.065309 9 C s
151 3.039253 6 C s 14 2.765181 1 C s
184 2.583163 7 C s 267 2.476933 10 C s
43 -2.440987 2 C s 242 2.086391 9 C s
Vector 428 Occ=0.000000D+00 E= 8.742563D+00
MO Center= 1.5D+00, 4.5D-01, 2.9D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 -3.751164 9 C s 151 3.680465 6 C s
267 -3.594904 10 C s 180 3.049583 7 C s
271 -2.697282 10 C s 184 2.631162 7 C s
155 2.462363 6 C s 242 -2.268667 9 C s
284 1.686855 10 C dzz 255 1.655335 9 C dzz
Vector 429 Occ=0.000000D+00 E= 8.752055D+00
MO Center= 1.2D+00, 5.2D-01, 3.2D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.108361 5 C s 122 3.647822 5 C s
209 -3.527040 8 C s 213 -3.092457 8 C s
267 2.971033 10 C s 151 2.474502 6 C s
140 -2.432247 5 C dxx 134 -2.036545 5 C dxx
139 -2.043616 5 C dzz 137 -2.007112 5 C dyy
Vector 430 Occ=0.000000D+00 E= 8.823491D+00
MO Center= -3.1D+00, 8.4D-01, -2.1D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.110024 1 C s 6 5.981096 1 C s
39 4.122425 2 C s 14 3.506785 1 C s
43 -3.323264 2 C s 18 -2.826904 1 C dxx
21 -2.825139 1 C dyy 23 -2.823572 1 C dzz
35 2.701036 2 C s 27 -2.182578 1 C dyy
Vector 431 Occ=0.000000D+00 E= 8.897906D+00
MO Center= -1.3D+00, -8.0D-02, -2.8D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.693005 2 C s 10 -4.593682 1 C s
300 -4.443293 11 C s 35 3.809966 2 C s
296 -3.461824 11 C s 50 -2.186522 2 C dyy
52 -2.190710 2 C dzz 56 -2.174660 2 C dyy
58 -2.182206 2 C dzz 47 -2.134302 2 C dxx
Vector 432 Occ=0.000000D+00 E= 8.906064D+00
MO Center= -5.8D-01, -7.8D-01, -1.9D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 6.501438 11 C s 39 6.094414 2 C s
296 4.333114 11 C s 10 -3.665111 1 C s
35 2.797565 2 C s 304 2.568717 11 C s
308 -2.351308 11 C dxx 311 -2.354276 11 C dyy
313 -2.344109 11 C dzz 314 -2.331125 11 C dxx
Vector 433 Occ=0.000000D+00 E= 8.977195D+00
MO Center= 1.5D+00, 6.9D-01, 3.4D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.810038 7 C s 271 5.334368 10 C s
155 -4.621809 6 C s 242 -4.207116 9 C s
188 -3.537636 7 C s 304 3.459391 11 C s
180 3.330095 7 C s 151 -2.736141 6 C s
267 2.670764 10 C s 300 -2.567779 11 C s
Vector 434 Occ=0.000000D+00 E= 8.994632D+00
MO Center= 1.6D+00, 4.9D-01, 2.9D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.139053 5 C s 213 5.646726 8 C s
155 -4.355028 6 C s 217 -4.337469 8 C s
159 3.662427 6 C s 242 -3.342232 9 C s
209 3.283244 8 C s 271 -2.719914 10 C s
122 2.526110 5 C s 140 -2.363217 5 C dxx
Vector 435 Occ=0.000000D+00 E= 9.105401D+00
MO Center= 1.5D+00, 3.7D-01, 2.8D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.175265 5 C s 271 -8.171318 10 C s
242 7.010087 9 C s 155 -6.600996 6 C s
213 -6.255498 8 C s 184 6.008157 7 C s
300 2.928044 11 C s 238 2.342879 9 C s
209 -2.144703 8 C s 217 2.064054 8 C s
Vector 436 Occ=0.000000D+00 E= 1.773281D+01
MO Center= -1.3D-01, -2.4D+00, -1.6D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
354 5.861335 13 O s 325 4.972693 12 O s
358 4.342567 13 O s 329 3.906174 12 O s
217 2.861129 8 C s 366 -2.488270 13 O dxx
369 -2.490493 13 O dyy 371 -2.499468 13 O dzz
337 -2.103799 12 O dxx 340 -2.108537 12 O dyy
Vector 437 Occ=0.000000D+00 E= 1.785950D+01
MO Center= -1.5D+00, 1.6D+00, -1.1D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 7.212895 3 O s 68 6.847638 3 O s
76 -3.158033 3 O dxx 79 -3.162962 3 O dyy
81 -3.163510 3 O dzz 82 -2.710817 3 O dxx
217 -2.718819 8 C s 85 -2.666230 3 O dyy
87 -2.659290 3 O dzz 72 -2.457066 3 O s
Vector 438 Occ=0.000000D+00 E= 1.798107D+01
MO Center= 1.1D-01, -2.3D+00, -2.1D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 6.104549 12 O s 325 5.447060 12 O s
358 -4.877338 13 O s 354 -4.367994 13 O s
126 2.818573 5 C s 337 -2.433318 12 O dxx
340 -2.441486 12 O dyy 342 -2.438357 12 O dzz
97 2.341823 4 O s 93 2.154039 4 O s
Vector 439 Occ=0.000000D+00 E= 1.801774D+01
MO Center= -1.1D+00, 8.3D-02, 3.3D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.595910 4 O s 93 6.778155 4 O s
108 -3.097081 4 O dyy 105 -3.074726 4 O dxx
110 -3.088541 4 O dzz 111 -2.900286 4 O dxx
116 -2.810634 4 O dzz 114 -2.795866 4 O dyy
127 2.399561 5 C px 68 -2.302787 3 O s
Vector 440 Occ=0.000000D+00 E= 3.482672D+01
MO Center= 1.8D+00, 6.3D-01, 3.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.079155 5 C s 242 3.267163 9 C s
209 3.228598 8 C s 14 3.185652 1 C s
184 3.144472 7 C s 151 2.860570 6 C s
238 2.711596 9 C s 180 2.681850 7 C s
43 -2.483048 2 C s 267 2.171146 10 C s
Vector 441 Occ=0.000000D+00 E= 3.534978D+01
MO Center= -3.1D+00, 8.1D-01, -1.6D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.623626 1 C s 6 5.636616 1 C s
14 4.421517 1 C s 43 -4.199903 2 C s
2 -4.152336 1 C s 39 3.965613 2 C s
18 -2.541605 1 C dxx 21 -2.530750 1 C dyy
23 -2.528626 1 C dzz 24 -2.482188 1 C dxx
Vector 442 Occ=0.000000D+00 E= 3.582647D+01
MO Center= 1.5D+00, 9.3D-02, 2.2D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 7.025570 11 C s 184 -5.796731 7 C s
242 4.333820 9 C s 271 -4.271355 10 C s
180 -4.004121 7 C s 176 3.124565 7 C s
296 2.824313 11 C s 43 2.714927 2 C s
292 -2.712700 11 C s 14 -2.557115 1 C s
Vector 443 Occ=0.000000D+00 E= 3.588940D+01
MO Center= -2.0D+00, 1.0D+00, -3.2D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.600233 2 C s 10 -5.964821 1 C s
35 4.233663 2 C s 31 -4.169420 2 C s
53 -3.361956 2 C dxx 56 -3.305484 2 C dyy
58 -3.236052 2 C dzz 50 -2.565818 2 C dyy
52 -2.563557 2 C dzz 47 -2.528594 2 C dxx
Vector 444 Occ=0.000000D+00 E= 3.596727D+01
MO Center= 1.7D+00, 9.7D-01, 3.9D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.183284 6 C s 213 -5.382044 8 C s
217 4.893627 8 C s 242 4.499565 9 C s
151 3.638680 6 C s 209 -3.251151 8 C s
147 -3.154552 6 C s 160 -2.876466 6 C px
172 -2.731325 6 C dyy 205 2.684427 8 C s
Vector 445 Occ=0.000000D+00 E= 3.615055D+01
MO Center= 1.3D+00, -4.7D-01, 1.1D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.724640 8 C s 304 -5.328636 11 C s
188 4.779701 7 C s 184 -4.151286 7 C s
267 -3.929981 10 C s 271 -3.851835 10 C s
300 -3.772254 11 C s 296 -3.568701 11 C s
209 3.151271 8 C s 159 3.043471 6 C s
Vector 446 Occ=0.000000D+00 E= 3.630288D+01
MO Center= 1.2D+00, -4.7D-01, 1.2D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 5.030977 10 C s 300 -4.596461 11 C s
238 4.537510 9 C s 126 -4.240786 5 C s
151 -3.440697 6 C s 234 -2.814779 9 C s
285 -2.376813 10 C dxx 127 -2.316044 5 C px
217 2.316685 8 C s 292 2.253982 11 C s
Vector 447 Occ=0.000000D+00 E= 3.639392D+01
MO Center= 7.1D-01, 2.5D-01, 2.6D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.854603 5 C s 122 3.692432 5 C s
242 -3.259441 9 C s 267 3.221544 10 C s
180 -3.113234 7 C s 118 -3.069738 5 C s
140 -2.985040 5 C dxx 217 -2.710676 8 C s
300 -2.633615 11 C s 184 -2.613918 7 C s
Vector 448 Occ=0.000000D+00 E= 3.686654D+01
MO Center= 9.4D-01, 3.9D-01, 3.0D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.069044 5 C s 271 -5.791532 10 C s
155 -4.463466 6 C s 122 4.087979 5 C s
242 3.935990 9 C s 300 3.619011 11 C s
118 -3.072397 5 C s 151 -2.959437 6 C s
209 -2.966491 8 C s 238 2.948334 9 C s
Vector 449 Occ=0.000000D+00 E= 6.722845D+01
MO Center= 1.3D-01, -2.4D+00, -2.9D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 4.683995 12 O s 325 3.916663 12 O s
354 3.414823 13 O s 358 3.308931 13 O s
321 -3.189898 12 O s 217 2.833913 8 C s
350 -2.727163 13 O s 159 -2.076839 6 C s
320 1.996632 12 O s 343 -1.826700 12 O dxx
Vector 450 Occ=0.000000D+00 E= 6.769382D+01
MO Center= -1.5D+00, 1.5D+00, -1.1D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.298315 3 O s 64 4.999972 3 O s
60 -4.220599 3 O s 217 -2.651398 8 C s
59 2.624833 3 O s 82 -2.534425 3 O dxx
85 -2.499844 3 O dyy 72 -2.487328 3 O s
87 -2.495981 3 O dzz 76 -2.298647 3 O dxx
Vector 451 Occ=0.000000D+00 E= 6.810088D+01
MO Center= -4.1D-02, -2.6D+00, -1.5D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 -6.022531 13 O s 329 5.911908 12 O s
354 -3.804915 13 O s 325 3.348394 12 O s
350 3.275963 13 O s 321 -2.925269 12 O s
126 2.667825 5 C s 272 2.243713 10 C px
377 2.055557 13 O dzz 349 -2.026867 13 O s
Vector 452 Occ=0.000000D+00 E= 6.898431D+01
MO Center= -1.2D+00, 3.4D-01, 4.7D-01, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.818108 4 O s 93 5.081424 4 O s
89 -4.476845 4 O s 217 -3.199575 8 C s
127 3.180265 5 C px 111 -3.052832 4 O dxx
116 -2.953271 4 O dzz 114 -2.923837 4 O dyy
88 2.742742 4 O s 108 -2.496395 4 O dyy
center of mass
--------------
x = 0.03191198 y = -0.05232129 z = -0.01245860
moments of inertia (a.u.)
------------------
1820.049616992470 266.473632268951 -218.409075816196
266.473632268951 2326.437944105312 -39.463674748589
-218.409075816196 -39.463674748589 3817.740605584487
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -47.000000 -47.000000 94.000000
1 1 0 0 -0.655826 -0.269521 -0.269521 -0.116785
1 0 1 0 1.582766 0.701138 0.701138 0.180491
1 0 0 1 0.872846 0.192104 0.192104 0.488638
2 2 0 0 -42.555161 -629.628373 -629.628373 1216.701585
2 1 1 0 3.067846 67.965494 67.965494 -132.863142
2 1 0 1 -0.347075 -57.529926 -57.529926 114.712778
2 0 2 0 -65.340348 -466.124183 -466.124183 866.908018
2 0 1 1 1.738990 -12.078824 -12.078824 25.896637
2 0 0 2 -58.189360 -72.758219 -72.758219 87.327078
Line search:
step= 1.00 grad=-3.3D-06 hess= 1.2D-06 energy= -648.178804 mode=accept
new step= 1.00 predicted energy= -648.178804
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 C 6.0000 -3.46397313 0.76365327 -0.14889399
2 C 6.0000 -2.02680734 1.08124414 -0.39982679
3 O 8.0000 -1.58959766 1.83883440 -1.20655129
4 O 8.0000 -1.22804943 0.34634701 0.45537860
5 C 6.0000 0.15719644 0.46557060 0.35554752
6 C 6.0000 0.75114788 1.69643295 0.56930694
7 C 6.0000 2.13030526 1.80328248 0.52648199
8 C 6.0000 2.90961269 0.68256459 0.27182218
9 C 6.0000 2.30259544 -0.54080865 0.06502670
10 C 6.0000 0.91546210 -0.67777826 0.10615986
11 C 6.0000 0.37954345 -2.06260880 -0.11756744
12 O 8.0000 1.08021113 -2.95687799 -0.50140368
13 O 8.0000 -0.91468396 -2.27907463 0.14845061
14 H 1.0000 -3.69604743 0.86554282 0.91114235
15 H 1.0000 -3.66467096 -0.27105802 -0.43393837
16 H 1.0000 -4.08575552 1.42860359 -0.74042464
17 H 1.0000 0.13184928 2.56186263 0.75794427
18 H 1.0000 2.59505859 2.76699744 0.69223934
19 H 1.0000 3.98819774 0.76424073 0.23765542
20 H 1.0000 2.88123746 -1.43270329 -0.13556835
21 H 1.0000 -1.32520631 -1.45111833 0.43419027
Atomic Mass
-----------
C 12.000000
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 780.0530003900
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.1167845401 0.1804911107 0.4886377722
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C9H8O4 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 : 21
No. of electrons : 94
Alpha electrons : 47
Beta electrons : 47
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: 457
number of shells: 191
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-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.
--- ---------- --------- --------- ---------
C 0.70 49 20.0 434
O 0.60 49 18.0 434
H 0.35 45 21.0 434
Grid pruning is: on
Number of quadrature shells: 997
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 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.65183E-07
Largest S eigenvalue : 7.87561E-06
!! The overlap matrix has 5 vectors deemed linearly dependent with
eigenvalues:
4.65D-07 1.34D-06 3.49D-06 5.68D-06 7.88D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe0 formula=C9H8O4 charge=0 mult=1
Time after variat. SCF: 4115.3
Time prior to 1st pass: 4115.5
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.08 62083302
Stack Space remaining (MW): 62.26 62256188
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -648.1788040231 -1.43D+03 1.34D-06 1.41D-07 4175.1
d= 0,ls=0.0,diis 2 -648.1788039841 3.90D-08 8.82D-07 5.75D-07 4234.3
Total DFT energy = -648.178803984073
One electron energy = -2430.967840054192
Coulomb energy = 1088.275877639735
Exchange-Corr. energy = -85.539841959658
Nuclear repulsion energy = 780.053000390041
Numeric. integr. density = 93.999992941990
Total iterative time = 118.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.930164D+01
MO Center= -1.2D+00, 3.5D-01, 4.6D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.552835 4 O s 89 0.464187 4 O s
97 0.040709 4 O s
Vector 2 Occ=2.000000D+00 E=-1.925390D+01
MO Center= -9.1D-01, -2.3D+00, 1.5D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
349 0.552775 13 O s 350 0.464453 13 O s
358 0.031689 13 O s
Vector 3 Occ=2.000000D+00 E=-1.923227D+01
MO Center= -1.6D+00, 1.8D+00, -1.2D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.552749 3 O s 60 0.464515 3 O s
68 0.034499 3 O s
Vector 4 Occ=2.000000D+00 E=-1.919333D+01
MO Center= 1.1D+00, -3.0D+00, -5.0D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
320 0.552751 12 O s 321 0.464529 12 O s
329 0.034628 12 O s
Vector 5 Occ=2.000000D+00 E=-1.039213D+01
MO Center= -2.0D+00, 1.1D+00, -4.0D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565175 2 C s 31 0.455137 2 C s
39 0.078392 2 C s
Vector 6 Occ=2.000000D+00 E=-1.036350D+01
MO Center= 3.8D-01, -2.1D+00, -1.2D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
291 0.565209 11 C s 292 0.455026 11 C s
300 0.054846 11 C s 296 0.026050 11 C s
Vector 7 Occ=2.000000D+00 E=-1.032497D+01
MO Center= 1.6D-01, 4.7D-01, 3.6D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.565220 5 C s 118 0.454648 5 C s
126 0.047523 5 C s 122 0.029935 5 C s
Vector 8 Occ=2.000000D+00 E=-1.026774D+01
MO Center= 9.2D-01, -6.8D-01, 1.1D-01, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 0.565023 10 C s 263 0.454571 10 C s
271 0.037018 10 C s 267 0.032217 10 C s
Vector 9 Occ=2.000000D+00 E=-1.025999D+01
MO Center= -3.5D+00, 7.6D-01, -1.5D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565091 1 C s 2 0.455008 1 C s
10 0.055532 1 C s 14 0.031582 1 C s
6 0.027909 1 C s 43 -0.027391 2 C s
Vector 10 Occ=2.000000D+00 E=-1.025748D+01
MO Center= 2.1D+00, 1.8D+00, 5.3D-01, r^2= 8.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.556159 7 C s 176 0.447689 7 C s
146 0.097640 6 C s 147 0.078629 6 C s
184 0.041125 7 C s 180 0.031054 7 C s
Vector 11 Occ=2.000000D+00 E=-1.025554D+01
MO Center= 7.9D-01, 1.7D+00, 5.7D-01, r^2= 8.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.556579 6 C s 147 0.447898 6 C s
175 -0.097618 7 C s 176 -0.078532 7 C s
151 0.033958 6 C s 155 0.033544 6 C s
Vector 12 Occ=2.000000D+00 E=-1.025224D+01
MO Center= 2.3D+00, -5.3D-01, 6.8D-02, r^2= 5.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 0.561550 9 C s 234 0.451925 9 C s
204 0.062027 8 C s 205 0.049992 8 C s
238 0.033221 9 C s 242 0.031522 9 C s
Vector 13 Occ=2.000000D+00 E=-1.024917D+01
MO Center= 2.9D+00, 6.7D-01, 2.7D-01, r^2= 5.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 0.561245 8 C s 205 0.451740 8 C s
233 -0.062246 9 C s 234 -0.050025 9 C s
213 0.039483 8 C s 209 0.032696 8 C s
Vector 14 Occ=2.000000D+00 E=-1.182821D+00
MO Center= -1.3D+00, 7.2D-01, -3.9D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.418026 4 O s 97 0.254983 4 O s
64 0.230480 3 O s 35 0.197045 2 C s
68 0.147774 3 O s 89 -0.139930 4 O s
122 0.093402 5 C s 88 -0.090621 4 O s
31 -0.086179 2 C s 39 0.084849 2 C s
Vector 15 Occ=2.000000D+00 E=-1.141499D+00
MO Center= -2.7D-01, -2.1D+00, -5.1D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
354 0.407613 13 O s 325 0.242120 12 O s
358 0.241705 13 O s 296 0.221760 11 C s
350 -0.136704 13 O s 329 0.128289 12 O s
292 -0.095554 11 C s 349 -0.088636 13 O s
321 -0.082265 12 O s 64 -0.080885 3 O s
Vector 16 Occ=2.000000D+00 E=-1.097702D+00
MO Center= -1.5D+00, 1.2D+00, -5.6D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.416064 3 O s 93 -0.298229 4 O s
68 0.248318 3 O s 97 -0.197874 4 O s
60 -0.142051 3 O s 35 0.126093 2 C s
89 0.099536 4 O s 38 -0.094226 2 C pz
59 -0.092249 3 O s 37 0.086524 2 C py
Vector 17 Occ=2.000000D+00 E=-1.055919D+00
MO Center= 3.2D-01, -2.5D+00, -2.0D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 0.409105 12 O s 354 -0.315169 13 O s
329 0.281744 12 O s 358 -0.193552 13 O s
321 -0.140459 12 O s 297 0.111853 11 C px
350 0.105463 13 O s 296 0.098502 11 C s
320 -0.091127 12 O s 293 0.089260 11 C px
Vector 18 Occ=2.000000D+00 E=-9.176532D-01
MO Center= 1.3D+00, 4.9D-01, 2.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.215048 10 C s 122 0.213295 5 C s
238 0.200395 9 C s 151 0.196807 6 C s
180 0.197450 7 C s 209 0.183021 8 C s
93 -0.080565 4 O s 263 -0.080438 10 C s
271 0.078285 10 C s 118 -0.077420 5 C s
Vector 19 Occ=2.000000D+00 E=-8.319520D-01
MO Center= -9.6D-01, 7.0D-01, 7.8D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.271085 1 C s 35 0.201550 2 C s
209 0.181057 8 C s 122 -0.167472 5 C s
180 0.149448 7 C s 94 -0.126019 4 O px
68 -0.106958 3 O s 64 -0.104144 3 O s
238 0.104313 9 C s 2 -0.098554 1 C s
Vector 20 Occ=2.000000D+00 E=-8.128259D-01
MO Center= 1.1D+00, 3.5D-01, 2.6D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.278383 10 C s 151 -0.246314 6 C s
180 -0.223449 7 C s 238 0.200755 9 C s
263 -0.102107 10 C s 124 -0.088949 5 C py
147 0.088855 6 C s 6 0.086821 1 C s
296 0.085708 11 C s 176 0.084673 7 C s
Vector 21 Occ=2.000000D+00 E=-7.857315D-01
MO Center= -2.8D-01, 6.7D-01, 1.1D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.268114 1 C s 209 -0.233347 8 C s
122 0.190943 5 C s 151 0.173153 6 C s
238 -0.157259 9 C s 93 -0.111527 4 O s
2 -0.099364 1 C s 36 -0.090947 2 C px
205 0.085586 8 C s 10 0.080330 1 C s
Vector 22 Occ=2.000000D+00 E=-6.973315D-01
MO Center= -3.6D-01, 3.6D-01, 1.7D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.187666 4 O px 209 0.183960 8 C s
6 0.157500 1 C s 98 0.145690 4 O px
35 -0.143352 2 C s 296 -0.127386 11 C s
90 0.125112 4 O px 151 -0.121135 6 C s
267 -0.119504 10 C s 122 0.117162 5 C s
Vector 23 Occ=2.000000D+00 E=-6.807377D-01
MO Center= 1.2D+00, 2.5D-01, 2.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.239689 7 C s 238 -0.219230 9 C s
296 0.184105 11 C s 151 -0.154419 6 C s
124 -0.118591 5 C py 211 0.113023 8 C py
267 0.108093 10 C s 354 -0.104645 13 O s
268 -0.097996 10 C px 419 0.088562 18 H s
Vector 24 Occ=2.000000D+00 E=-6.450315D-01
MO Center= -3.3D-01, -1.5D+00, 1.6D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
355 0.246299 13 O px 296 0.207568 11 C s
351 0.164940 13 O px 359 0.158189 13 O px
449 -0.155666 21 H s 297 -0.130823 11 C px
325 -0.130764 12 O s 448 -0.127083 21 H s
356 -0.114775 13 O py 329 -0.109240 12 O s
Vector 25 Occ=2.000000D+00 E=-6.246955D-01
MO Center= 5.9D-01, 2.7D-01, 2.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.175658 5 C s 238 -0.149854 9 C s
269 0.146736 10 C py 35 0.142573 2 C s
123 0.127619 5 C px 151 -0.121740 6 C s
439 -0.103286 20 H s 265 0.100032 10 C py
242 -0.098316 9 C s 409 -0.097102 17 H s
Vector 26 Occ=2.000000D+00 E=-5.735041D-01
MO Center= 9.3D-01, -6.5D-02, 1.6D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.151097 8 C s 429 0.124262 19 H s
298 0.122421 11 C py 238 -0.120740 9 C s
93 -0.115467 4 O s 152 -0.115702 6 C px
356 0.108207 13 O py 296 0.106841 11 C s
180 -0.106001 7 C s 269 -0.105886 10 C py
Vector 27 Occ=2.000000D+00 E=-5.451058D-01
MO Center= -1.9D+00, 9.5D-01, -2.9D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.219783 2 C s 36 -0.165674 2 C px
65 -0.159926 3 O px 68 -0.160231 3 O s
7 0.152327 1 C px 14 -0.141621 1 C s
64 -0.135607 3 O s 69 -0.120958 3 O px
44 -0.113884 2 C px 32 -0.110661 2 C px
Vector 28 Occ=2.000000D+00 E=-5.427536D-01
MO Center= -3.8D-01, 8.2D-01, -1.4D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.192149 3 O s 68 0.170440 3 O s
35 -0.139611 2 C s 94 -0.140113 4 O px
67 -0.129073 3 O pz 95 -0.124241 4 O py
99 -0.117670 4 O py 98 -0.116176 4 O px
66 0.107952 3 O py 97 0.108193 4 O s
Vector 29 Occ=2.000000D+00 E=-5.365075D-01
MO Center= -7.4D-01, 6.0D-01, 5.3D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.199249 4 O pz 100 0.182842 4 O pz
92 0.134288 4 O pz 37 0.115820 2 C py
304 0.113564 11 C s 14 -0.112044 1 C s
66 0.102132 3 O py 38 0.092815 2 C pz
272 0.092506 10 C px 131 -0.091370 5 C px
Vector 30 Occ=2.000000D+00 E=-5.116573D-01
MO Center= 9.6D-01, 7.6D-01, 1.5D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.160443 7 C py 210 0.143028 8 C px
419 0.130239 18 H s 296 -0.120766 11 C s
178 0.110480 7 C py 429 0.103159 19 H s
269 0.100062 10 C py 124 -0.099075 5 C py
206 0.099380 8 C px 66 0.096083 3 O py
Vector 31 Occ=2.000000D+00 E=-4.974759D-01
MO Center= -7.1D-01, 6.6D-01, -1.3D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.159519 3 O pz 37 0.132092 2 C py
71 0.116817 3 O pz 181 -0.110323 7 C px
63 0.108920 3 O pz 379 0.104742 14 H s
211 -0.102248 8 C py 240 0.099595 9 C py
68 -0.097809 3 O s 9 0.097152 1 C pz
Vector 32 Occ=2.000000D+00 E=-4.763886D-01
MO Center= 4.5D-02, -1.7D+00, -1.3D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
299 0.223897 11 C pz 357 0.189507 13 O pz
361 0.161169 13 O pz 295 0.144437 11 C pz
353 0.126233 13 O pz 328 0.120315 12 O pz
327 -0.119029 12 O py 303 0.113234 11 C pz
332 0.104006 12 O pz 270 0.098822 10 C pz
Vector 33 Occ=2.000000D+00 E=-4.720156D-01
MO Center= 9.1D-01, -1.0D-01, 1.2D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.155663 6 C py 409 0.139399 17 H s
439 -0.139189 20 H s 240 0.122030 9 C py
239 -0.114088 9 C px 408 0.108476 17 H s
149 0.107073 6 C py 267 0.105065 10 C s
438 -0.104512 20 H s 122 -0.102032 5 C s
Vector 34 Occ=2.000000D+00 E=-4.644506D-01
MO Center= 6.4D-01, -1.4D+00, -1.5D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 0.214314 12 O s 325 0.188974 12 O s
327 -0.184224 12 O py 297 -0.136026 11 C px
323 -0.129857 12 O py 331 -0.125856 12 O py
326 0.120213 12 O px 328 -0.119212 12 O pz
298 0.114083 11 C py 239 -0.098471 9 C px
Vector 35 Occ=2.000000D+00 E=-4.569735D-01
MO Center= -2.1D+00, 4.7D-01, -3.0D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.174463 1 C py 399 0.149262 16 H s
96 -0.136890 4 O pz 68 0.135308 3 O s
66 0.126777 3 O py 67 -0.122993 3 O pz
389 -0.123461 15 H s 4 0.120751 1 C py
14 0.114479 1 C s 100 -0.114358 4 O pz
Vector 36 Occ=2.000000D+00 E=-4.481396D-01
MO Center= -1.7D+00, 7.6D-01, -6.1D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
399 0.184265 16 H s 7 -0.164643 1 C px
94 -0.141452 4 O px 9 -0.136690 1 C pz
98 -0.127420 4 O px 398 0.128022 16 H s
210 0.118576 8 C px 123 0.117551 5 C px
3 -0.112434 1 C px 93 0.108630 4 O s
Vector 37 Occ=2.000000D+00 E=-4.340017D-01
MO Center= -1.4D+00, 5.9D-01, 8.2D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.181993 4 O py 99 0.178911 4 O py
128 -0.157136 5 C py 379 -0.153817 14 H s
389 0.149678 15 H s 9 -0.148320 1 C pz
8 -0.126784 1 C py 91 0.123467 4 O py
66 0.108805 3 O py 211 -0.108198 8 C py
Vector 38 Occ=2.000000D+00 E=-4.286530D-01
MO Center= 6.1D-01, -4.3D-01, 2.1D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
356 0.221176 13 O py 358 -0.163959 13 O s
360 0.164387 13 O py 352 0.151016 13 O py
354 -0.137932 13 O s 181 0.130730 7 C px
419 0.122981 18 H s 152 -0.121521 6 C px
449 0.120236 21 H s 329 -0.110108 12 O s
Vector 39 Occ=2.000000D+00 E=-4.081188D-01
MO Center= 1.5D-01, 6.1D-01, -6.3D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.149187 3 O pz 183 -0.124896 7 C pz
125 -0.118386 5 C pz 71 0.116430 3 O pz
66 0.115718 3 O py 154 -0.115660 6 C pz
241 -0.113583 9 C pz 70 0.104830 3 O py
63 0.100581 3 O pz 37 0.099844 2 C py
Vector 40 Occ=2.000000D+00 E=-3.976326D-01
MO Center= 1.3D+00, 5.5D-01, 1.5D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.144083 7 C py 240 0.132539 9 C py
212 -0.115892 8 C pz 439 -0.115917 20 H s
211 -0.104090 8 C py 186 0.098620 7 C py
178 0.097319 7 C py 66 -0.092242 3 O py
124 0.090504 5 C py 236 0.089517 9 C py
Vector 41 Occ=2.000000D+00 E=-3.883235D-01
MO Center= 9.0D-01, -4.5D-02, 1.6D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
356 0.162336 13 O py 268 0.147311 10 C px
210 0.143864 8 C px 239 -0.142838 9 C px
360 0.127079 13 O py 429 0.122367 19 H s
352 0.110332 13 O py 152 0.109594 6 C px
181 -0.108666 7 C px 94 0.106863 4 O px
Vector 42 Occ=2.000000D+00 E=-3.631446D-01
MO Center= -1.3D-01, 2.6D-01, -2.5D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 0.224610 5 C py 95 -0.202084 4 O py
99 -0.201344 4 O py 91 -0.137071 4 O py
66 0.134984 3 O py 96 -0.134990 4 O pz
100 -0.135514 4 O pz 67 0.125408 3 O pz
356 -0.124967 13 O py 70 0.119351 3 O py
Vector 43 Occ=2.000000D+00 E=-3.393580D-01
MO Center= 6.8D-02, -2.2D+00, -9.6D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
357 0.304441 13 O pz 361 0.279175 13 O pz
328 -0.260238 12 O pz 332 -0.219972 12 O pz
353 0.202997 13 O pz 324 -0.173248 12 O pz
355 0.080877 13 O px 299 -0.078975 11 C pz
359 0.075024 13 O px 356 -0.072773 13 O py
Vector 44 Occ=2.000000D+00 E=-3.296336D-01
MO Center= -1.6D+00, 1.4D+00, -7.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.359312 3 O px 69 0.322595 3 O px
61 0.243382 3 O px 14 0.217121 1 C s
43 -0.164516 2 C s 44 0.145410 2 C px
95 -0.124899 4 O py 99 -0.114933 4 O py
67 0.113907 3 O pz 71 0.105632 3 O pz
Vector 45 Occ=2.000000D+00 E=-3.006385D-01
MO Center= 8.9D-01, -2.3D+00, -2.9D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
326 0.289273 12 O px 330 0.257660 12 O px
327 0.239096 12 O py 331 0.218400 12 O py
322 0.196849 12 O px 323 0.161865 12 O py
304 -0.123957 11 C s 355 0.123972 13 O px
269 0.122408 10 C py 300 -0.110621 11 C s
Vector 46 Occ=2.000000D+00 E=-2.908359D-01
MO Center= 1.3D+00, -6.8D-02, 1.4D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
270 0.222724 10 C pz 183 -0.198050 7 C pz
274 0.171784 10 C pz 187 -0.161194 7 C pz
241 0.141579 9 C pz 154 -0.140641 6 C pz
266 0.138961 10 C pz 328 -0.128990 12 O pz
179 -0.124842 7 C pz 327 0.123802 12 O py
Vector 47 Occ=2.000000D+00 E=-2.857556D-01
MO Center= 1.3D+00, 5.6D-01, 3.0D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.221021 5 C pz 212 -0.218582 8 C pz
129 0.188485 5 C pz 216 -0.181119 8 C pz
154 0.170939 6 C pz 241 -0.164533 9 C pz
158 0.139577 6 C pz 121 0.138241 5 C pz
208 -0.137792 8 C pz 245 -0.129417 9 C pz
Vector 48 Occ=0.000000D+00 E=-6.079010D-02
MO Center= 1.1D+00, -2.4D-01, 1.4D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 0.449309 10 C pz 133 -0.341300 5 C pz
187 0.270596 7 C pz 191 0.262985 7 C pz
274 0.244316 10 C pz 43 -0.228772 2 C s
131 -0.228697 5 C px 249 -0.225653 9 C pz
303 0.209171 11 C pz 183 0.201977 7 C pz
Vector 49 Occ=0.000000D+00 E=-3.531836D-02
MO Center= 3.2D-01, 8.0D-01, 7.0D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.659869 2 C s 14 -0.585322 1 C s
162 -0.459815 6 C pz 133 0.366776 5 C pz
131 0.360475 5 C px 217 0.330003 8 C s
160 -0.319212 6 C px 188 0.306215 7 C s
41 -0.281258 2 C py 249 -0.281409 9 C pz
Vector 50 Occ=0.000000D+00 E=-1.648348D-02
MO Center= -9.8D-01, 9.4D-01, 2.4D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.003489 1 C s 381 -0.721373 14 H s
411 -0.683517 17 H s 217 0.542321 8 C s
131 0.490694 5 C px 160 -0.410026 6 C px
44 0.391292 2 C px 391 0.340773 15 H s
42 0.319865 2 C pz 161 0.318437 6 C py
Vector 51 Occ=0.000000D+00 E=-1.086056D-02
MO Center= -2.8D+00, 8.0D-01, 4.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.619320 1 C s 217 1.283686 8 C s
381 -1.216065 14 H s 43 -1.209305 2 C s
411 -1.164156 17 H s 391 -1.036565 15 H s
160 -0.932891 6 C px 401 -0.629505 16 H s
246 0.571165 9 C s 190 0.512845 7 C py
Vector 52 Occ=0.000000D+00 E= 1.330137D-03
MO Center= 2.3D+00, 2.1D+00, 5.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.093289 1 C s 43 -2.471029 2 C s
421 2.446959 18 H s 217 -2.222401 8 C s
190 -1.794280 7 C py 431 1.796999 19 H s
131 -1.473278 5 C px 188 -1.180164 7 C s
160 1.031143 6 C px 411 0.964499 17 H s
Vector 53 Occ=0.000000D+00 E= 1.711831D-02
MO Center= 1.4D+00, 9.6D-01, 5.2D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
411 3.422588 17 H s 217 2.790807 8 C s
431 -2.687962 19 H s 161 -2.224615 6 C py
159 -2.199051 6 C s 218 1.928049 8 C px
441 -1.890065 20 H s 189 -1.817476 7 C px
248 -1.639828 9 C py 421 1.091166 18 H s
Vector 54 Occ=0.000000D+00 E= 2.551236D-02
MO Center= -2.3D+00, 6.9D-01, 3.2D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.264594 1 C s 43 -4.478496 2 C s
401 -2.741209 16 H s 451 1.885942 21 H s
411 1.840292 17 H s 131 -1.744317 5 C px
160 1.577394 6 C px 248 1.366363 9 C py
421 -1.260757 18 H s 161 -1.251934 6 C py
Vector 55 Occ=0.000000D+00 E= 3.273239D-02
MO Center= -1.9D+00, 4.8D-01, 1.5D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.741529 1 C s 43 -4.751785 2 C s
381 -3.172198 14 H s 44 2.373668 2 C px
431 -2.138892 19 H s 15 1.788835 1 C px
411 1.753304 17 H s 218 1.687387 8 C px
160 1.635386 6 C px 391 1.592698 15 H s
Vector 56 Occ=0.000000D+00 E= 3.357513D-02
MO Center= 3.0D-01, 8.6D-01, 2.2D-01, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
421 -4.404611 18 H s 14 4.370196 1 C s
43 -3.483379 2 C s 190 3.376681 7 C py
411 2.864702 17 H s 441 2.876470 20 H s
248 2.244856 9 C py 161 -2.216110 6 C py
277 -1.550504 10 C py 401 1.507519 16 H s
Vector 57 Occ=0.000000D+00 E= 4.344376D-02
MO Center= 5.0D-01, -5.5D-01, 9.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 1.583122 15 H s 401 -1.249188 16 H s
14 -1.113966 1 C s 451 -0.902013 21 H s
431 0.868897 19 H s 220 0.786374 8 C pz
133 -0.774538 5 C pz 191 -0.778333 7 C pz
421 -0.686423 18 H s 162 0.674459 6 C pz
Vector 58 Occ=0.000000D+00 E= 4.654501D-02
MO Center= -4.8D-01, 3.3D-01, 2.5D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.526463 1 C s 43 -5.047751 2 C s
391 -2.173321 15 H s 401 2.175564 16 H s
44 2.083321 2 C px 188 -1.998318 7 C s
441 -1.931546 20 H s 421 1.810913 18 H s
411 -1.727009 17 H s 131 -1.590031 5 C px
Vector 59 Occ=0.000000D+00 E= 5.074517D-02
MO Center= 4.2D-01, 7.4D-03, 1.0D-01, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.861622 1 C s 43 -7.848162 2 C s
218 -4.418047 8 C px 431 4.343173 19 H s
441 -4.221070 20 H s 217 4.133783 8 C s
159 -3.887837 6 C s 44 3.851288 2 C px
247 3.183980 9 C px 15 3.009578 1 C px
Vector 60 Occ=0.000000D+00 E= 5.765401D-02
MO Center= 2.2D-01, 7.3D-01, -4.2D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.630055 1 C s 44 4.142452 2 C px
217 -3.412331 8 C s 160 2.781492 6 C px
431 -2.759716 19 H s 421 2.686626 18 H s
441 2.666012 20 H s 159 2.591845 6 C s
190 -2.546073 7 C py 381 2.392899 14 H s
Vector 61 Occ=0.000000D+00 E= 6.265648D-02
MO Center= -5.6D-01, 1.4D-01, 7.8D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 4.329471 5 C px 451 2.728192 21 H s
391 -2.709007 15 H s 14 2.195081 1 C s
411 -2.088280 17 H s 401 2.048527 16 H s
101 1.814910 4 O s 160 -1.603289 6 C px
161 1.565116 6 C py 132 -1.294724 5 C py
Vector 62 Occ=0.000000D+00 E= 7.114504D-02
MO Center= -1.5D-02, 8.2D-01, -6.7D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
411 3.224552 17 H s 160 2.814394 6 C px
421 -2.699651 18 H s 188 -2.224233 7 C s
431 2.222495 19 H s 304 1.807509 11 C s
381 -1.705992 14 H s 190 1.645682 7 C py
247 1.532885 9 C px 159 -1.497901 6 C s
Vector 63 Occ=0.000000D+00 E= 8.025776D-02
MO Center= -5.8D-01, -7.2D-01, 1.1D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.543784 2 C s 14 -6.903609 1 C s
131 5.006594 5 C px 217 4.633898 8 C s
441 -4.426356 20 H s 160 -3.789323 6 C px
188 3.412006 7 C s 248 -3.178386 9 C py
159 -3.159808 6 C s 15 -3.037882 1 C px
Vector 64 Occ=0.000000D+00 E= 8.418870D-02
MO Center= 3.8D-01, 1.8D-01, -2.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 3.160299 10 C pz 133 -2.528370 5 C pz
14 -2.176115 1 C s 411 1.889176 17 H s
304 -1.790229 11 C s 307 -1.798608 11 C pz
188 1.704647 7 C s 249 -1.671501 9 C pz
131 -1.566066 5 C px 45 -1.541859 2 C py
Vector 65 Occ=0.000000D+00 E= 9.308052D-02
MO Center= -1.9D+00, 4.8D-01, 1.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 6.107504 7 C s 304 -5.085031 11 C s
217 5.037040 8 C s 381 -3.710973 14 H s
17 3.581110 1 C pz 160 -3.335610 6 C px
44 -3.055934 2 C px 130 -2.976191 5 C s
277 -2.824877 10 C py 246 -2.159102 9 C s
Vector 66 Occ=0.000000D+00 E= 9.436017D-02
MO Center= -6.9D-01, 7.6D-01, -4.3D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.679758 1 C s 44 3.794885 2 C px
131 2.901674 5 C px 46 2.475771 2 C pz
421 2.332164 18 H s 190 -2.298599 7 C py
133 2.219399 5 C pz 278 -2.187757 10 C pz
217 -2.039322 8 C s 16 1.990769 1 C py
Vector 67 Occ=0.000000D+00 E= 1.006574D-01
MO Center= -1.3D+00, 9.9D-02, -3.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.322863 2 C s 304 15.371076 11 C s
188 -10.868721 7 C s 14 -9.977756 1 C s
159 -6.819432 6 C s 277 6.657068 10 C py
219 6.460871 8 C py 247 5.356428 9 C px
190 5.169615 7 C py 15 -4.797594 1 C px
Vector 68 Occ=0.000000D+00 E= 1.047214D-01
MO Center= 1.6D+00, 1.1D+00, 3.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 8.819581 8 C s 131 6.106640 5 C px
190 5.437120 7 C py 159 -4.591890 6 C s
160 -4.335810 6 C px 14 3.928686 1 C s
421 -3.864662 18 H s 219 3.475996 8 C py
304 3.441827 11 C s 44 3.222376 2 C px
Vector 69 Occ=0.000000D+00 E= 1.079058D-01
MO Center= -4.6D-01, 7.1D-01, 3.3D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.832609 6 C s 217 -10.731378 8 C s
189 6.589620 7 C px 131 -5.327935 5 C px
161 4.955172 6 C py 275 4.862681 10 C s
130 4.615175 5 C s 411 -4.475847 17 H s
190 -4.347818 7 C py 43 3.694881 2 C s
Vector 70 Occ=0.000000D+00 E= 1.164591D-01
MO Center= -2.9D-01, 6.2D-01, 2.7D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.487601 1 C s 217 17.432449 8 C s
188 14.049636 7 C s 304 -12.960077 11 C s
43 -12.421420 2 C s 160 -9.953647 6 C px
130 -6.291928 5 C s 44 5.797976 2 C px
132 -5.667869 5 C py 159 -5.574524 6 C s
Vector 71 Occ=0.000000D+00 E= 1.226005D-01
MO Center= 9.0D-01, 3.9D-01, 3.6D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 6.752825 7 C s 304 -6.122807 11 C s
160 -5.589031 6 C px 411 -4.836013 17 H s
218 -4.281820 8 C px 431 3.712861 19 H s
246 -3.560483 9 C s 130 -3.499666 5 C s
276 -3.192737 10 C px 451 3.139765 21 H s
Vector 72 Occ=0.000000D+00 E= 1.242087D-01
MO Center= 1.6D+00, -1.2D-01, 2.6D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 -15.314015 11 C s 188 15.228952 7 C s
218 10.428894 8 C px 159 10.252680 6 C s
219 -8.609932 8 C py 431 -8.320413 19 H s
43 8.235689 2 C s 14 -7.416917 1 C s
247 -7.450599 9 C px 246 -6.092587 9 C s
Vector 73 Occ=0.000000D+00 E= 1.290896D-01
MO Center= 8.9D-01, 7.0D-01, 2.8D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
411 5.983037 17 H s 217 5.930495 8 C s
161 -4.702833 6 C py 431 -4.166811 19 H s
218 3.927695 8 C px 159 -3.329980 6 C s
44 -3.037552 2 C px 248 -2.955091 9 C py
189 -2.903180 7 C px 391 -2.460839 15 H s
Vector 74 Occ=0.000000D+00 E= 1.316303D-01
MO Center= 1.8D+00, 1.2D+00, 4.1D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 11.100751 11 C s 190 10.911381 7 C py
188 -9.844830 7 C s 421 -9.598771 18 H s
43 -6.982695 2 C s 159 -6.399100 6 C s
248 6.269285 9 C py 219 5.432229 8 C py
441 4.734148 20 H s 277 4.644963 10 C py
Vector 75 Occ=0.000000D+00 E= 1.363904D-01
MO Center= 4.5D-01, -5.5D-02, 4.5D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 7.598006 8 C s 14 -6.275940 1 C s
441 -4.914466 20 H s 44 -4.776771 2 C px
189 -4.624138 7 C px 248 -4.306483 9 C py
451 -4.171749 21 H s 160 -3.570892 6 C px
131 -3.360347 5 C px 246 3.221980 9 C s
Vector 76 Occ=0.000000D+00 E= 1.395862D-01
MO Center= -1.1D-01, 4.8D-01, 2.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.771234 8 C s 159 -3.783302 6 C s
160 -3.175934 6 C px 381 2.711943 14 H s
17 -2.692869 1 C pz 401 -2.683623 16 H s
451 2.597524 21 H s 14 -2.568499 1 C s
189 -2.447065 7 C px 411 -2.162429 17 H s
Vector 77 Occ=0.000000D+00 E= 1.415504D-01
MO Center= -1.1D+00, 6.9D-01, 2.7D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 21.367373 1 C s 43 -14.732994 2 C s
188 -10.349136 7 C s 160 8.011570 6 C px
44 5.978327 2 C px 217 -5.328530 8 C s
304 4.913622 11 C s 130 4.506069 5 C s
401 -4.366847 16 H s 411 4.284952 17 H s
Vector 78 Occ=0.000000D+00 E= 1.465422D-01
MO Center= 2.1D-01, -5.2D-01, 9.1D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 14.956099 8 C s 159 -9.142958 6 C s
14 -8.263429 1 C s 189 -7.269238 7 C px
160 -7.028940 6 C px 190 5.479918 7 C py
391 4.320373 15 H s 304 4.208201 11 C s
219 3.758973 8 C py 246 3.305725 9 C s
Vector 79 Occ=0.000000D+00 E= 1.514641D-01
MO Center= -1.0D+00, 1.3D+00, -9.0D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.547832 1 C s 44 8.779124 2 C px
43 -6.707409 2 C s 217 -6.434071 8 C s
160 5.594825 6 C px 133 4.390630 5 C pz
401 4.086814 16 H s 15 3.985216 1 C px
162 -3.873962 6 C pz 451 -3.752107 21 H s
Vector 80 Occ=0.000000D+00 E= 1.525429D-01
MO Center= 5.9D-01, -1.2D-01, 2.0D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 7.969552 20 H s 247 -7.107449 9 C px
217 -6.278904 8 C s 219 -6.273865 8 C py
248 6.149352 9 C py 14 -5.987996 1 C s
44 -5.811364 2 C px 189 5.470685 7 C px
305 -4.851039 11 C px 131 -4.824328 5 C px
Vector 81 Occ=0.000000D+00 E= 1.597741D-01
MO Center= -6.6D-01, 2.3D-01, 3.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.559986 1 C s 43 -17.451741 2 C s
217 -8.145848 8 C s 44 7.712711 2 C px
160 6.776877 6 C px 188 -5.851474 7 C s
132 4.875695 5 C py 248 4.634389 9 C py
15 4.390684 1 C px 381 -4.192866 14 H s
Vector 82 Occ=0.000000D+00 E= 1.646281D-01
MO Center= 6.8D-01, -8.0D-01, -2.1D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.125927 2 C s 14 -13.473949 1 C s
188 8.291351 7 C s 304 -7.483523 11 C s
217 6.629787 8 C s 130 -6.404838 5 C s
218 6.226259 8 C px 431 -5.670751 19 H s
246 -5.305029 9 C s 305 5.324320 11 C px
Vector 83 Occ=0.000000D+00 E= 1.710870D-01
MO Center= -6.5D-01, 5.9D-01, 5.8D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 12.003611 8 C s 159 -8.709221 6 C s
219 8.702636 8 C py 189 -8.113138 7 C px
188 -6.961727 7 C s 304 4.804903 11 C s
160 -4.732543 6 C px 246 4.522766 9 C s
391 4.353993 15 H s 277 4.008051 10 C py
Vector 84 Occ=0.000000D+00 E= 1.729308D-01
MO Center= -3.8D-01, 3.6D-01, 4.2D-02, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 26.443405 8 C s 159 -19.302253 6 C s
160 -13.351147 6 C px 189 -10.600357 7 C px
190 10.610929 7 C py 218 -9.371051 8 C px
275 -9.316956 10 C s 131 9.092982 5 C px
441 -8.770592 20 H s 130 -8.585921 5 C s
Vector 85 Occ=0.000000D+00 E= 1.842381D-01
MO Center= -2.3D-01, 2.7D-01, 2.2D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.157826 1 C s 217 -12.773961 8 C s
188 -12.610376 7 C s 43 -8.222802 2 C s
161 7.903583 6 C py 44 7.242921 2 C px
159 7.254039 6 C s 218 6.972405 8 C px
411 -6.634457 17 H s 160 5.624539 6 C px
Vector 86 Occ=0.000000D+00 E= 1.873547D-01
MO Center= -3.1D-02, 4.4D-01, -1.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 34.387982 1 C s 43 -29.786380 2 C s
44 14.615548 2 C px 217 11.236036 8 C s
15 8.939510 1 C px 160 -7.378622 6 C px
159 -6.991596 6 C s 304 -5.929533 11 C s
218 -4.359433 8 C px 131 4.284988 5 C px
Vector 87 Occ=0.000000D+00 E= 1.910505D-01
MO Center= 8.7D-01, 4.8D-01, 2.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 24.518149 8 C s 159 -18.158923 6 C s
189 -15.567822 7 C px 304 9.497141 11 C s
275 -8.356525 10 C s 219 8.169150 8 C py
190 7.335094 7 C py 43 -6.984602 2 C s
131 -6.966887 5 C px 161 -6.420060 6 C py
Vector 88 Occ=0.000000D+00 E= 1.941781D-01
MO Center= 7.0D-01, 6.0D-01, 2.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.929138 1 C s 44 14.531335 2 C px
131 11.852762 5 C px 277 -7.449288 10 C py
130 -6.119728 5 C s 246 -4.941013 9 C s
43 -4.736449 2 C s 15 4.050400 1 C px
133 3.949559 5 C pz 247 3.322249 9 C px
Vector 89 Occ=0.000000D+00 E= 1.975302D-01
MO Center= 1.5D-01, 1.1D-01, 2.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -23.864274 2 C s 14 23.318353 1 C s
217 17.199349 8 C s 159 -9.485053 6 C s
131 -8.710232 5 C px 189 -8.736492 7 C px
44 8.642085 2 C px 304 -8.036389 11 C s
132 -4.975667 5 C py 247 -4.915624 9 C px
Vector 90 Occ=0.000000D+00 E= 2.016449D-01
MO Center= -1.8D-01, 1.4D-02, 4.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 -23.484147 11 C s 188 22.964667 7 C s
14 18.753034 1 C s 43 -18.251510 2 C s
277 -12.648832 10 C py 246 -11.194615 9 C s
276 -11.136395 10 C px 219 -10.904137 8 C py
130 -7.629386 5 C s 133 -7.235607 5 C pz
Vector 91 Occ=0.000000D+00 E= 2.062326D-01
MO Center= 4.9D-01, 3.8D-01, 3.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 25.897395 1 C s 217 -25.962749 8 C s
43 -25.652015 2 C s 159 16.832323 6 C s
188 -16.494991 7 C s 189 13.465637 7 C px
130 13.130062 5 C s 160 12.488226 6 C px
161 10.147045 6 C py 304 9.397806 11 C s
Vector 92 Occ=0.000000D+00 E= 2.138598D-01
MO Center= -9.9D-01, 9.2D-02, 1.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 29.399205 8 C s 159 -18.291339 6 C s
43 -17.214726 2 C s 14 15.734040 1 C s
189 -13.091047 7 C px 160 -11.850019 6 C px
130 -9.305020 5 C s 188 8.494425 7 C s
275 -7.126082 10 C s 161 -6.731668 6 C py
Vector 93 Occ=0.000000D+00 E= 2.164653D-01
MO Center= 3.7D-01, 2.8D-01, -5.1D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 26.310495 1 C s 44 17.218672 2 C px
278 -10.557675 10 C pz 43 -9.855839 2 C s
133 9.656430 5 C pz 217 -9.421489 8 C s
131 8.563689 5 C px 160 8.130309 6 C px
15 6.223542 1 C px 132 -6.123318 5 C py
Vector 94 Occ=0.000000D+00 E= 2.274692D-01
MO Center= -3.7D-01, 8.4D-01, -1.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 38.392934 8 C s 160 -24.281948 6 C px
188 19.693974 7 C s 159 -18.079618 6 C s
43 -15.419948 2 C s 189 -13.639671 7 C px
130 -11.900159 5 C s 276 -10.573922 10 C px
304 -9.909145 11 C s 278 -8.757134 10 C pz
Vector 95 Occ=0.000000D+00 E= 2.410648D-01
MO Center= 3.2D-01, -5.0D-01, 4.7D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -7.335473 8 C s 131 6.725071 5 C px
189 5.936290 7 C px 304 5.163932 11 C s
133 5.110152 5 C pz 159 4.224478 6 C s
277 4.046824 10 C py 305 4.018580 11 C px
43 3.991728 2 C s 161 3.960300 6 C py
Vector 96 Occ=0.000000D+00 E= 2.431044D-01
MO Center= -6.0D-01, 7.3D-01, 2.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 45.925650 8 C s 159 -29.518777 6 C s
160 -24.628804 6 C px 189 -18.879433 7 C px
130 -15.206465 5 C s 131 14.922163 5 C px
190 14.273636 7 C py 275 -11.969400 10 C s
188 10.089295 7 C s 14 9.571944 1 C s
Vector 97 Occ=0.000000D+00 E= 2.497099D-01
MO Center= 8.2D-01, 2.7D-01, 5.7D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -35.401341 8 C s 159 34.002461 6 C s
304 -29.462287 11 C s 188 28.873915 7 C s
14 -23.943662 1 C s 219 -23.619784 8 C py
43 19.883992 2 C s 189 19.444308 7 C px
246 -16.529583 9 C s 190 -16.173812 7 C py
Vector 98 Occ=0.000000D+00 E= 2.537066D-01
MO Center= 1.3D+00, 1.7D-01, 2.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 36.682102 8 C s 159 -30.538727 6 C s
189 -21.662355 7 C px 219 17.016300 8 C py
304 15.607644 11 C s 190 14.719213 7 C py
275 -12.798046 10 C s 131 12.039698 5 C px
161 -11.094033 6 C py 160 -10.268301 6 C px
Vector 99 Occ=0.000000D+00 E= 2.600994D-01
MO Center= 5.0D-01, 2.7D-02, 1.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 -44.512725 11 C s 188 42.812193 7 C s
219 -18.824429 8 C py 247 -16.873774 9 C px
277 -15.960282 10 C py 159 15.420537 6 C s
14 14.113181 1 C s 246 -12.547703 9 C s
248 -10.910778 9 C py 306 -9.957974 11 C py
Vector 100 Occ=0.000000D+00 E= 2.665174D-01
MO Center= 2.4D-01, -2.5D-01, -1.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 48.807671 7 C s 304 -42.740248 11 C s
217 35.403618 8 C s 160 -20.537971 6 C px
130 -16.869216 5 C s 276 -14.822341 10 C px
132 -14.615996 5 C py 248 -14.575233 9 C py
277 -13.845581 10 C py 247 -13.510797 9 C px
Vector 101 Occ=0.000000D+00 E= 2.733255D-01
MO Center= -1.2D+00, 2.1D-01, -2.6D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 26.132174 8 C s 188 22.488690 7 C s
160 -16.029193 6 C px 130 -14.728348 5 C s
131 13.501516 5 C px 159 -13.167227 6 C s
304 -12.964368 11 C s 43 12.020776 2 C s
14 -10.056000 1 C s 189 -9.011183 7 C px
Vector 102 Occ=0.000000D+00 E= 2.833743D-01
MO Center= 7.8D-01, 1.4D+00, 4.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 17.788419 7 C s 304 -17.309810 11 C s
131 11.829948 5 C px 160 -11.821568 6 C px
43 10.971839 2 C s 190 -11.002790 7 C py
130 -10.798739 5 C s 217 9.743383 8 C s
421 8.868041 18 H s 276 -8.092588 10 C px
Vector 103 Occ=0.000000D+00 E= 2.892127D-01
MO Center= 5.0D-01, -6.6D-01, 3.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -14.854812 7 C s 160 13.542326 6 C px
131 -11.942336 5 C px 217 -10.534474 8 C s
304 9.936256 11 C s 130 9.388036 5 C s
246 7.826987 9 C s 247 7.754103 9 C px
441 -6.672079 20 H s 14 6.613274 1 C s
Vector 104 Occ=0.000000D+00 E= 2.919508D-01
MO Center= -6.5D-01, -3.6D-01, -7.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.645648 2 C s 14 -12.591815 1 C s
39 6.322755 2 C s 44 -5.154228 2 C px
72 -4.367770 3 O s 101 -4.093450 4 O s
15 -3.964890 1 C px 277 3.261355 10 C py
248 -2.622958 9 C py 391 -2.378658 15 H s
Vector 105 Occ=0.000000D+00 E= 3.017603D-01
MO Center= -7.4D-01, 1.1D-01, -3.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 7.976883 8 C s 159 -7.151299 6 C s
218 -6.518266 8 C px 131 6.281325 5 C px
160 -6.183946 6 C px 247 5.385736 9 C px
219 4.626922 8 C py 43 3.928737 2 C s
275 -3.931707 10 C s 248 -3.810225 9 C py
Vector 106 Occ=0.000000D+00 E= 3.082081D-01
MO Center= -3.4D-01, -1.2D+00, 2.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 25.651071 1 C s 43 -15.294108 2 C s
159 -15.124975 6 C s 217 12.730586 8 C s
188 -11.580478 7 C s 44 11.160761 2 C px
190 9.393534 7 C py 219 8.285802 8 C py
247 8.087342 9 C px 304 7.795703 11 C s
Vector 107 Occ=0.000000D+00 E= 3.112530D-01
MO Center= 4.8D-01, -1.4D-01, 2.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 44.067064 8 C s 159 -29.995863 6 C s
189 -21.415447 7 C px 160 -17.573666 6 C px
161 -14.598422 6 C py 190 13.736915 7 C py
275 -13.223416 10 C s 219 10.633954 8 C py
130 -10.428890 5 C s 248 -9.798498 9 C py
Vector 108 Occ=0.000000D+00 E= 3.129466D-01
MO Center= 3.4D-01, -1.8D+00, -4.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
306 -5.266778 11 C py 14 5.093555 1 C s
304 -4.902728 11 C s 218 4.730850 8 C px
190 -4.505578 7 C py 248 -3.966766 9 C py
188 3.911409 7 C s 132 -3.528046 5 C py
450 -3.099025 21 H s 431 -3.020079 19 H s
Vector 109 Occ=0.000000D+00 E= 3.174590D-01
MO Center= -8.7D-01, 4.5D-01, -5.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 23.449839 1 C s 217 22.102935 8 C s
43 -18.084679 2 C s 160 -13.590290 6 C px
159 -11.445909 6 C s 304 -9.972597 11 C s
188 9.740739 7 C s 218 -7.921130 8 C px
130 -7.319391 5 C s 189 -6.728993 7 C px
Vector 110 Occ=0.000000D+00 E= 3.218294D-01
MO Center= -5.3D-01, -8.5D-01, 1.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 11.450713 8 C s 159 -9.528338 6 C s
304 8.803176 11 C s 218 -8.079546 8 C px
160 -7.503118 6 C px 276 -6.010654 10 C px
247 5.872831 9 C px 362 -5.588176 13 O s
189 -5.230713 7 C px 101 -5.007217 4 O s
Vector 111 Occ=0.000000D+00 E= 3.244886D-01
MO Center= -3.8D-01, 7.0D-01, -2.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 29.573898 1 C s 43 -28.378493 2 C s
159 14.677263 6 C s 217 -14.251997 8 C s
218 11.104661 8 C px 160 10.581515 6 C px
131 -9.047999 5 C px 275 8.251498 10 C s
277 -8.084971 10 C py 190 -7.854787 7 C py
Vector 112 Occ=0.000000D+00 E= 3.306799D-01
MO Center= 6.8D-01, -7.6D-01, -2.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 36.039882 8 C s 160 -20.416407 6 C px
43 -19.376727 2 C s 159 -18.835277 6 C s
189 -13.816381 7 C px 218 -12.778782 8 C px
14 11.881356 1 C s 188 11.564657 7 C s
130 -8.717074 5 C s 275 -7.750246 10 C s
Vector 113 Occ=0.000000D+00 E= 3.395079D-01
MO Center= 3.9D-02, 2.7D-01, 3.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.707940 1 C s 188 -13.781696 7 C s
217 -12.618064 8 C s 43 -11.644896 2 C s
304 11.456910 11 C s 132 11.109196 5 C py
160 11.125656 6 C px 44 9.988643 2 C px
276 9.460469 10 C px 411 7.898377 17 H s
Vector 114 Occ=0.000000D+00 E= 3.418632D-01
MO Center= 4.8D-01, 3.8D-01, -9.6D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.013644 1 C s 44 9.761826 2 C px
248 -9.378797 9 C py 304 -9.363100 11 C s
190 -6.998573 7 C py 217 6.831554 8 C s
131 6.681245 5 C px 161 6.478147 6 C py
132 -6.067214 5 C py 411 -5.739407 17 H s
Vector 115 Occ=0.000000D+00 E= 3.541907D-01
MO Center= -4.1D-01, -2.2D-02, 6.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.359247 4 O s 131 7.497364 5 C px
276 -5.913594 10 C px 247 5.813666 9 C px
218 -5.642456 8 C px 14 4.305823 1 C s
441 -4.182040 20 H s 132 -3.805000 5 C py
431 3.422955 19 H s 184 -3.000580 7 C s
Vector 116 Occ=0.000000D+00 E= 3.562632D-01
MO Center= -3.5D-01, -4.0D-01, -4.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -18.114369 2 C s 14 17.700865 1 C s
217 -13.311745 8 C s 159 11.739431 6 C s
190 -9.786269 7 C py 362 -7.377525 13 O s
277 -6.919109 10 C py 305 -6.642033 11 C px
275 6.353664 10 C s 160 6.079807 6 C px
Vector 117 Occ=0.000000D+00 E= 3.587530D-01
MO Center= 1.2D+00, -6.7D-01, -1.3D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 23.153858 7 C s 14 -19.154382 1 C s
304 -18.514201 11 C s 43 16.452328 2 C s
217 16.410970 8 C s 248 -11.735444 9 C py
189 -10.068529 7 C px 44 -9.590669 2 C px
130 -9.029561 5 C s 218 7.961050 8 C px
Vector 118 Occ=0.000000D+00 E= 3.644295D-01
MO Center= 1.7D-01, -7.7D-01, 3.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.979393 2 C s 14 -15.492912 1 C s
188 9.814322 7 C s 190 -8.099713 7 C py
246 -7.867439 9 C s 277 -7.543649 10 C py
304 -7.319120 11 C s 101 6.715230 4 O s
130 -6.463551 5 C s 44 -5.848367 2 C px
Vector 119 Occ=0.000000D+00 E= 3.730305D-01
MO Center= 4.3D-01, -5.7D-01, -1.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 22.004100 8 C s 160 -14.320022 6 C px
159 -13.090870 6 C s 362 -12.406768 13 O s
247 12.266432 9 C px 276 -10.668813 10 C px
218 -10.572852 8 C px 219 9.213237 8 C py
304 8.738978 11 C s 441 -8.258233 20 H s
Vector 120 Occ=0.000000D+00 E= 3.840370D-01
MO Center= -5.2D-01, 5.6D-01, -3.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.732247 1 C s 44 10.998015 2 C px
188 -6.520246 7 C s 160 5.690954 6 C px
217 -4.933284 8 C s 271 4.465266 10 C s
184 -3.559794 7 C s 101 -3.517157 4 O s
102 3.487756 4 O px 43 -3.464243 2 C s
Vector 121 Occ=0.000000D+00 E= 3.897497D-01
MO Center= 3.2D-01, 3.0D-01, -2.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 7.943995 5 C px 304 -7.951455 11 C s
218 7.189249 8 C px 44 6.846478 2 C px
271 -6.074028 10 C s 188 5.847755 7 C s
247 -5.259452 9 C px 43 5.028597 2 C s
14 4.378452 1 C s 130 -4.363765 5 C s
Vector 122 Occ=0.000000D+00 E= 4.015728D-01
MO Center= -1.4D+00, 1.8D-01, 4.8D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 25.662915 2 C s 14 -22.869826 1 C s
217 -18.833740 8 C s 160 12.799937 6 C px
44 -11.314781 2 C px 159 10.014244 6 C s
362 -9.504451 13 O s 304 7.839646 11 C s
450 7.613789 21 H s 189 6.137847 7 C px
Vector 123 Occ=0.000000D+00 E= 4.223668D-01
MO Center= 1.5D-01, 2.3D-01, 2.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 16.921734 8 C s 160 -12.320789 6 C px
159 -10.086177 6 C s 44 -8.064835 2 C px
190 7.968730 7 C py 218 -7.315986 8 C px
131 7.127274 5 C px 14 -6.507301 1 C s
188 6.500162 7 C s 276 -6.210990 10 C px
Vector 124 Occ=0.000000D+00 E= 4.273691D-01
MO Center= 2.9D-01, -1.2D+00, 8.7D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.953084 2 C s 159 -12.874523 6 C s
217 12.662668 8 C s 14 -12.070536 1 C s
304 10.247330 11 C s 190 7.181949 7 C py
189 -6.971839 7 C px 219 6.944560 8 C py
101 6.562678 4 O s 275 -6.403171 10 C s
Vector 125 Occ=0.000000D+00 E= 4.344835D-01
MO Center= -1.1D+00, 6.4D-02, -1.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 5.681896 5 C px 277 5.567427 10 C py
10 4.695700 1 C s 247 3.981039 9 C px
155 -3.933041 6 C s 39 3.800222 2 C s
304 3.618356 11 C s 14 3.481277 1 C s
72 -3.478001 3 O s 188 -3.087040 7 C s
Vector 126 Occ=0.000000D+00 E= 4.419450D-01
MO Center= -2.9D-01, 5.7D-02, -2.0D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 17.106646 8 C s 188 12.103550 7 C s
160 -10.576859 6 C px 43 -9.382985 2 C s
130 -9.155176 5 C s 159 -8.615090 6 C s
277 -8.356015 10 C py 14 7.924697 1 C s
304 -7.667700 11 C s 126 6.401189 5 C s
Vector 127 Occ=0.000000D+00 E= 4.502330D-01
MO Center= -1.3D+00, 7.8D-01, -1.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 -7.407404 11 C s 188 6.823617 7 C s
72 5.947964 3 O s 131 5.775121 5 C px
242 -5.271031 9 C s 10 -5.189769 1 C s
362 4.781023 13 O s 248 -4.708357 9 C py
217 4.595495 8 C s 132 -3.739458 5 C py
Vector 128 Occ=0.000000D+00 E= 4.542434D-01
MO Center= 8.9D-01, 8.4D-01, 2.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 13.393603 11 C s 188 -10.836912 7 C s
242 6.189497 9 C s 247 6.200545 9 C px
217 -5.840948 8 C s 132 5.072240 5 C py
130 4.708671 5 C s 219 4.697076 8 C py
248 4.385952 9 C py 160 4.259838 6 C px
Vector 129 Occ=0.000000D+00 E= 4.774997D-01
MO Center= -5.0D-02, 8.3D-02, 7.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 11.811387 8 C s 160 -8.664600 6 C px
155 -6.755965 6 C s 189 -6.384036 7 C px
159 -6.264677 6 C s 333 5.240550 12 O s
43 -4.312072 2 C s 305 -3.649672 11 C px
271 -3.506157 10 C s 184 3.283848 7 C s
Vector 130 Occ=0.000000D+00 E= 4.780736D-01
MO Center= 1.9D-02, 5.5D-01, -7.7D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.312733 2 C s 14 -12.427860 1 C s
72 -6.638163 3 O s 101 -5.414219 4 O s
277 5.127101 10 C py 304 4.934171 11 C s
131 -4.417368 5 C px 213 -4.197032 8 C s
15 -3.598490 1 C px 188 -3.328551 7 C s
Vector 131 Occ=0.000000D+00 E= 4.868621D-01
MO Center= 1.3D-01, 2.2D-01, 1.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -30.214414 2 C s 14 29.559671 1 C s
217 25.415677 8 C s 160 -13.081859 6 C px
159 -10.888368 6 C s 44 10.547228 2 C px
188 10.251342 7 C s 304 -9.352745 11 C s
126 8.394251 5 C s 15 6.975615 1 C px
Vector 132 Occ=0.000000D+00 E= 4.965527D-01
MO Center= 1.3D+00, -1.1D-01, 2.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 14.287503 11 C s 43 13.035693 2 C s
14 -10.162089 1 C s 188 -9.520314 7 C s
300 8.091804 11 C s 131 6.603345 5 C px
247 5.897176 9 C px 333 -5.803263 12 O s
126 -5.728268 5 C s 219 4.746527 8 C py
Vector 133 Occ=0.000000D+00 E= 5.044543D-01
MO Center= 4.5D-01, 3.7D-01, 3.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 21.466552 8 C s 159 -18.212512 6 C s
43 -11.722942 2 C s 14 10.598696 1 C s
300 10.416215 11 C s 189 -9.306515 7 C px
190 8.320801 7 C py 160 -8.081530 6 C px
161 -7.823130 6 C py 219 7.545018 8 C py
Vector 134 Occ=0.000000D+00 E= 5.076412D-01
MO Center= -2.0D-01, 3.5D-01, 2.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.303249 1 C s 43 -10.182744 2 C s
217 8.160014 8 C s 126 -7.334234 5 C s
188 5.951149 7 C s 161 -5.202788 6 C py
277 -5.178016 10 C py 190 4.684965 7 C py
159 -4.327852 6 C s 44 4.121599 2 C px
Vector 135 Occ=0.000000D+00 E= 5.170892D-01
MO Center= -5.2D-01, 6.6D-01, 1.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 22.032962 7 C s 304 -15.362953 11 C s
217 12.324468 8 C s 14 -10.649959 1 C s
160 -9.562017 6 C px 43 9.424368 2 C s
130 -9.450368 5 C s 131 8.318586 5 C px
10 -8.056628 1 C s 246 -7.787812 9 C s
Vector 136 Occ=0.000000D+00 E= 5.331080D-01
MO Center= 1.4D+00, 3.8D-01, 2.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 12.547105 9 C s 213 -8.863907 8 C s
271 -7.295450 10 C s 188 6.860085 7 C s
184 6.728985 7 C s 304 -6.731491 11 C s
101 6.415749 4 O s 155 -5.797399 6 C s
131 5.726308 5 C px 190 -5.732951 7 C py
Vector 137 Occ=0.000000D+00 E= 5.365180D-01
MO Center= -1.7D-01, 1.8D-01, 4.7D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 15.348321 11 C s 188 -12.512856 7 C s
39 7.615404 2 C s 219 6.478704 8 C py
14 -6.338234 1 C s 213 -5.353252 8 C s
247 5.117946 9 C px 159 -5.014013 6 C s
10 -4.939297 1 C s 43 4.332978 2 C s
Vector 138 Occ=0.000000D+00 E= 5.472373D-01
MO Center= -1.6D+00, 3.0D-01, -1.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 7.708455 7 C s 304 -7.562409 11 C s
10 -6.217482 1 C s 159 5.209158 6 C s
219 -4.173875 8 C py 300 -3.769792 11 C s
247 -3.469025 9 C px 11 2.925885 1 C px
44 -2.697374 2 C px 246 -2.702366 9 C s
Vector 139 Occ=0.000000D+00 E= 5.534207D-01
MO Center= -1.4D+00, 5.1D-01, -1.9D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 7.523196 7 C s 304 -7.177478 11 C s
10 -5.728811 1 C s 131 5.707852 5 C px
155 -3.960259 6 C s 184 3.750142 7 C s
126 3.718345 5 C s 160 -3.490514 6 C px
14 3.466339 1 C s 247 -3.470876 9 C px
Vector 140 Occ=0.000000D+00 E= 5.540687D-01
MO Center= -1.1D+00, 8.5D-01, 3.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.260148 1 C s 159 6.550591 6 C s
304 -6.562432 11 C s 14 -6.301991 1 C s
188 6.029154 7 C s 217 -4.416997 8 C s
39 -4.241829 2 C s 44 -3.898929 2 C px
219 -3.716757 8 C py 275 3.336936 10 C s
Vector 141 Occ=0.000000D+00 E= 5.610992D-01
MO Center= -8.8D-02, 3.0D-01, 1.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 20.874673 8 C s 159 -16.317278 6 C s
39 -11.777563 2 C s 189 -10.134266 7 C px
14 7.315299 1 C s 300 7.020901 11 C s
275 -6.937346 10 C s 219 6.812129 8 C py
190 6.714357 7 C py 161 -6.562170 6 C py
Vector 142 Occ=0.000000D+00 E= 5.658624D-01
MO Center= 1.2D+00, 5.1D-01, 9.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 15.048582 11 C s 188 -11.609969 7 C s
14 -8.439430 1 C s 159 -7.402727 6 C s
219 6.681772 8 C py 10 -5.572116 1 C s
44 -5.311304 2 C px 132 5.107911 5 C py
246 5.012895 9 C s 271 4.950365 10 C s
Vector 143 Occ=0.000000D+00 E= 5.775732D-01
MO Center= -1.1D+00, 4.3D-01, 1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 22.676063 8 C s 39 14.466840 2 C s
159 -11.600465 6 C s 188 10.925872 7 C s
160 -10.648100 6 C px 189 -9.042456 7 C px
161 -8.227159 6 C py 10 -7.118833 1 C s
14 -7.063767 1 C s 190 6.637612 7 C py
Vector 144 Occ=0.000000D+00 E= 5.844785D-01
MO Center= -1.4D+00, 7.4D-01, -1.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.859936 5 C s 14 7.022674 1 C s
217 -5.426704 8 C s 277 -5.106857 10 C py
44 4.915218 2 C px 39 -4.776111 2 C s
159 4.470027 6 C s 304 -4.273202 11 C s
190 -3.889085 7 C py 219 -3.526415 8 C py
Vector 145 Occ=0.000000D+00 E= 5.995133D-01
MO Center= 6.7D-01, 1.1D+00, 3.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -12.618876 7 C s 43 -12.070454 2 C s
304 11.955540 11 C s 14 11.567959 1 C s
155 -10.141743 6 C s 184 9.632084 7 C s
159 -6.718633 6 C s 213 -6.480421 8 C s
219 5.908097 8 C py 271 5.626456 10 C s
Vector 146 Occ=0.000000D+00 E= 6.067864D-01
MO Center= 4.8D-01, 4.1D-01, 2.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 6.719049 11 C s 43 5.708167 2 C s
217 5.724831 8 C s 131 5.235992 5 C px
44 4.355810 2 C px 304 -3.815627 11 C s
218 3.307818 8 C px 160 -3.242139 6 C px
132 -3.109704 5 C py 126 -2.784367 5 C s
Vector 147 Occ=0.000000D+00 E= 6.126981D-01
MO Center= 5.0D-01, 2.4D-01, 3.5D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.375580 1 C s 39 5.339388 2 C s
300 -5.214000 11 C s 44 4.997929 2 C px
242 5.009540 9 C s 184 -4.798865 7 C s
43 -4.659834 2 C s 159 -4.513194 6 C s
126 -4.409456 5 C s 155 4.190641 6 C s
Vector 148 Occ=0.000000D+00 E= 6.249762D-01
MO Center= 1.2D+00, 7.1D-01, 2.0D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 12.085872 8 C s 159 -10.089914 6 C s
43 -8.097849 2 C s 213 -6.541402 8 C s
304 6.099194 11 C s 189 -5.595478 7 C px
219 5.480100 8 C py 126 -5.205894 5 C s
160 -5.092317 6 C px 39 -5.015811 2 C s
Vector 149 Occ=0.000000D+00 E= 6.318665D-01
MO Center= 5.8D-01, 2.5D-01, 3.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.338255 1 C s 43 -12.061849 2 C s
213 -11.471166 8 C s 217 10.934617 8 C s
184 9.766358 7 C s 242 7.355078 9 C s
160 -7.025532 6 C px 450 -6.363498 21 H s
271 -5.856511 10 C s 159 -5.281699 6 C s
Vector 150 Occ=0.000000D+00 E= 6.364808D-01
MO Center= -1.0D-01, 1.5D-01, 5.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.660700 5 C s 10 7.299838 1 C s
155 -6.624341 6 C s 184 6.404244 7 C s
39 -5.581724 2 C s 300 5.237912 11 C s
14 4.218726 1 C s 159 -3.861102 6 C s
213 -3.537753 8 C s 276 2.870590 10 C px
Vector 151 Occ=0.000000D+00 E= 6.389390D-01
MO Center= 3.1D-01, 4.9D-02, -2.7D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.945549 1 C s 43 -13.600852 2 C s
304 -11.783508 11 C s 188 11.134942 7 C s
39 -6.497361 2 C s 300 -6.345523 11 C s
217 6.265535 8 C s 450 -5.397751 21 H s
219 -5.160605 8 C py 44 5.105287 2 C px
Vector 152 Occ=0.000000D+00 E= 6.438798D-01
MO Center= 1.2D+00, 8.9D-01, 5.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 11.519680 11 C s 190 10.280759 7 C py
159 -10.065877 6 C s 131 9.692643 5 C px
247 7.556147 9 C px 160 -7.103571 6 C px
218 -7.101279 8 C px 43 6.482359 2 C s
188 -6.381582 7 C s 217 6.408349 8 C s
Vector 153 Occ=0.000000D+00 E= 6.491283D-01
MO Center= 2.7D-01, 3.0D-01, 1.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.138511 1 C s 43 -12.915246 2 C s
159 11.021265 6 C s 304 -10.641239 11 C s
217 -10.442327 8 C s 190 -9.266478 7 C py
160 7.579379 6 C px 10 7.522858 1 C s
155 -7.300173 6 C s 213 6.965074 8 C s
Vector 154 Occ=0.000000D+00 E= 6.578183D-01
MO Center= -9.3D-01, 6.6D-01, -1.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 26.311418 1 C s 43 -17.556208 2 C s
217 9.799951 8 C s 159 -9.633792 6 C s
188 -8.270170 7 C s 190 8.273039 7 C py
44 7.988169 2 C px 10 7.335817 1 C s
304 7.329232 11 C s 160 -6.177409 6 C px
Vector 155 Occ=0.000000D+00 E= 6.711107D-01
MO Center= 1.6D+00, 1.0D+00, 2.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 -10.320192 8 C px 161 9.600972 6 C py
242 -7.339294 9 C s 184 7.226582 7 C s
188 -7.070894 7 C s 304 6.973704 11 C s
14 -6.907011 1 C s 247 5.804749 9 C px
430 5.463218 19 H s 431 5.242526 19 H s
Vector 156 Occ=0.000000D+00 E= 6.733397D-01
MO Center= 2.6D-01, 2.1D-01, -1.7D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.200802 1 C s 43 -14.152861 2 C s
217 -9.736649 8 C s 39 -6.664491 2 C s
160 6.428948 6 C px 159 5.357343 6 C s
188 -5.220105 7 C s 189 4.862937 7 C px
248 4.620044 9 C py 44 4.565465 2 C px
Vector 157 Occ=0.000000D+00 E= 6.766312D-01
MO Center= 1.4D+00, -1.7D-01, 6.2D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 19.121286 8 C s 159 -14.080835 6 C s
189 -12.171575 7 C px 14 11.461983 1 C s
219 10.992452 8 C py 248 -8.490164 9 C py
131 7.865183 5 C px 247 7.820876 9 C px
126 -7.657672 5 C s 160 -7.316140 6 C px
Vector 158 Occ=0.000000D+00 E= 6.787274D-01
MO Center= 1.6D-01, 4.4D-01, -3.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 13.219062 8 C s 213 -10.965364 8 C s
159 -10.076257 6 C s 39 6.867136 2 C s
189 -6.715551 7 C px 126 5.668526 5 C s
300 5.577497 11 C s 155 5.493731 6 C s
160 -4.304755 6 C px 218 -4.300573 8 C px
Vector 159 Occ=0.000000D+00 E= 6.928334D-01
MO Center= 1.0D+00, -1.0D-03, 1.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 14.539315 5 C s 188 10.450137 7 C s
242 9.754694 9 C s 300 8.712672 11 C s
248 -8.601852 9 C py 184 -6.929053 7 C s
217 6.949245 8 C s 276 -6.486353 10 C px
304 -6.331978 11 C s 155 -6.067899 6 C s
Vector 160 Occ=0.000000D+00 E= 6.942246D-01
MO Center= 6.9D-01, 5.5D-01, -2.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -13.636512 2 C s 14 12.856114 1 C s
155 6.055759 6 C s 184 -5.373126 7 C s
131 -5.314738 5 C px 218 -5.223928 8 C px
44 5.137720 2 C px 213 -5.071876 8 C s
304 -4.157124 11 C s 161 4.026969 6 C py
Vector 161 Occ=0.000000D+00 E= 7.030998D-01
MO Center= 7.5D-01, 7.3D-01, 2.2D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.960332 8 C s 155 -5.095141 6 C s
126 4.544484 5 C s 131 4.124706 5 C px
450 -4.106237 21 H s 39 4.070632 2 C s
10 -3.874927 1 C s 271 -3.514904 10 C s
188 2.694797 7 C s 103 -2.662553 4 O py
Vector 162 Occ=0.000000D+00 E= 7.090717D-01
MO Center= 9.5D-01, -2.0D-01, 3.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 16.647041 11 C s 242 9.829047 9 C s
271 -9.850376 10 C s 362 -9.782215 13 O s
184 -9.638413 7 C s 450 6.468038 21 H s
277 -5.988766 10 C py 190 -5.229211 7 C py
188 4.867984 7 C s 276 -4.443606 10 C px
Vector 163 Occ=0.000000D+00 E= 7.189649D-01
MO Center= 1.2D+00, 1.8D-02, 1.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 18.625162 8 C s 160 -15.059506 6 C px
188 14.321400 7 C s 304 -10.560816 11 C s
213 -10.486403 8 C s 300 -10.180533 11 C s
130 -9.936192 5 C s 276 -8.639644 10 C px
159 -8.424629 6 C s 218 -8.205924 8 C px
Vector 164 Occ=0.000000D+00 E= 7.251952D-01
MO Center= 4.0D-02, 1.4D-01, -8.1D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.274141 2 C s 126 5.019766 5 C s
271 4.851490 10 C s 155 -4.605237 6 C s
131 4.450974 5 C px 362 4.438633 13 O s
184 3.898602 7 C s 450 -3.481515 21 H s
10 -3.421285 1 C s 217 3.176214 8 C s
Vector 165 Occ=0.000000D+00 E= 7.425355D-01
MO Center= -3.2D-01, 7.4D-02, 2.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.229169 1 C s 43 -8.562997 2 C s
304 -8.468421 11 C s 188 6.960731 7 C s
10 -6.233393 1 C s 271 5.886827 10 C s
242 -5.547296 9 C s 217 5.117549 8 C s
160 -4.528059 6 C px 362 4.491707 13 O s
Vector 166 Occ=0.000000D+00 E= 7.521235D-01
MO Center= 5.0D-01, -2.1D-01, -9.3D-03, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.256098 2 C s 131 6.757813 5 C px
271 -6.763973 10 C s 155 5.199013 6 C s
14 4.534290 1 C s 301 4.224384 11 C px
10 -4.169713 1 C s 242 -3.967575 9 C s
44 3.884399 2 C px 213 3.689474 8 C s
Vector 167 Occ=0.000000D+00 E= 7.561356D-01
MO Center= 1.2D+00, -1.5D-02, 1.3D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -8.093941 2 C s 14 7.885550 1 C s
217 -6.472729 8 C s 160 5.146718 6 C px
450 4.964561 21 H s 271 -4.508225 10 C s
188 -4.259741 7 C s 130 3.617218 5 C s
131 -3.312091 5 C px 39 -3.252138 2 C s
Vector 168 Occ=0.000000D+00 E= 7.645929D-01
MO Center= 4.4D-01, -8.4D-01, 2.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 8.385642 11 C s 188 -7.692581 7 C s
14 7.492188 1 C s 302 -7.436344 11 C py
184 6.596667 7 C s 273 -5.841456 10 C py
272 -5.576126 10 C px 43 -5.065415 2 C s
243 -5.071580 9 C px 215 -4.496235 8 C py
Vector 169 Occ=0.000000D+00 E= 7.739496D-01
MO Center= -6.4D-01, 1.6D-01, 1.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 20.646246 8 C s 10 -13.655687 1 C s
159 -13.657915 6 C s 160 -13.116939 6 C px
190 9.461627 7 C py 39 9.301219 2 C s
304 8.134408 11 C s 218 -7.770625 8 C px
189 -7.541708 7 C px 102 -7.339719 4 O px
Vector 170 Occ=0.000000D+00 E= 7.840595D-01
MO Center= -5.6D-01, 3.8D-01, 9.0D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 8.377193 7 C s 242 8.067759 9 C s
126 7.963067 5 C s 304 -7.732244 11 C s
271 -7.239052 10 C s 213 -5.309224 8 C s
132 -5.210224 5 C py 190 -5.143095 7 C py
276 -5.132507 10 C px 39 -4.242480 2 C s
Vector 171 Occ=0.000000D+00 E= 8.005006D-01
MO Center= 1.3D+00, 7.0D-01, 2.9D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.595673 5 C s 242 10.483601 9 C s
159 9.968643 6 C s 271 -7.909607 10 C s
304 -7.918057 11 C s 188 7.827826 7 C s
184 7.494643 7 C s 155 -7.296715 6 C s
39 7.129927 2 C s 217 -6.972106 8 C s
Vector 172 Occ=0.000000D+00 E= 8.028770D-01
MO Center= 1.1D+00, 3.1D-01, 1.7D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -10.489199 6 C s 126 9.899343 5 C s
271 -8.094203 10 C s 14 -5.784588 1 C s
188 5.713115 7 C s 184 5.562129 7 C s
247 -5.294865 9 C px 159 5.202521 6 C s
304 -5.087724 11 C s 213 -4.897641 8 C s
Vector 173 Occ=0.000000D+00 E= 8.229694D-01
MO Center= 6.2D-01, 5.9D-01, 2.1D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 17.632081 8 C s 126 13.222258 5 C s
159 -10.370351 6 C s 160 -10.395438 6 C px
101 -9.743644 4 O s 39 8.426256 2 C s
189 -7.980411 7 C px 271 -6.940457 10 C s
10 -6.632152 1 C s 14 -6.503622 1 C s
Vector 174 Occ=0.000000D+00 E= 8.411245D-01
MO Center= -4.9D-01, 1.1D-01, 7.2D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -9.441226 10 C s 101 9.111934 4 O s
217 8.499193 8 C s 39 -5.945454 2 C s
160 -5.541902 6 C px 10 4.753729 1 C s
43 -4.710305 2 C s 185 4.100514 7 C px
41 4.024539 2 C py 156 3.946744 6 C px
Vector 175 Occ=0.000000D+00 E= 8.607762D-01
MO Center= -1.0D+00, 7.3D-02, 3.4D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.982925 2 C s 14 -6.705963 1 C s
10 3.888507 1 C s 188 3.636715 7 C s
300 -3.611989 11 C s 242 -3.562636 9 C s
271 3.093001 10 C s 301 -3.101505 11 C px
40 2.789692 2 C px 450 -2.722913 21 H s
Vector 176 Occ=0.000000D+00 E= 8.660607D-01
MO Center= -2.2D-01, -2.0D-01, 1.4D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 14.710024 8 C s 188 12.877080 7 C s
304 -10.767341 11 C s 160 -9.114836 6 C px
362 9.067415 13 O s 39 -8.836246 2 C s
43 -8.688797 2 C s 10 7.455806 1 C s
301 6.805923 11 C px 300 -5.407646 11 C s
Vector 177 Occ=0.000000D+00 E= 8.757643D-01
MO Center= -1.9D+00, 1.1D-02, -8.6D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.879685 2 C s 10 5.829990 1 C s
14 -5.742574 1 C s 101 -5.722983 4 O s
450 5.745357 21 H s 362 -5.123867 13 O s
131 5.020287 5 C px 40 3.570588 2 C px
104 3.439430 4 O pz 300 2.996517 11 C s
Vector 178 Occ=0.000000D+00 E= 8.885757D-01
MO Center= -1.0D+00, 3.1D-01, -4.0D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 8.372953 5 C py 272 -8.278731 10 C px
155 -7.038276 6 C s 217 6.963867 8 C s
242 5.394734 9 C s 159 -4.976037 6 C s
304 4.311099 11 C s 160 -4.200278 6 C px
184 3.901424 7 C s 190 3.802774 7 C py
Vector 179 Occ=0.000000D+00 E= 8.922995D-01
MO Center= 3.8D-01, -4.2D-01, 2.4D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.147669 6 C s 217 -4.746731 8 C s
14 4.557639 1 C s 271 3.878287 10 C s
128 -3.613585 5 C py 159 3.624715 6 C s
304 -3.595114 11 C s 10 3.442586 1 C s
126 -3.380510 5 C s 160 3.362320 6 C px
Vector 180 Occ=0.000000D+00 E= 8.992143D-01
MO Center= 6.3D-01, 2.5D-01, 1.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 13.954670 10 C s 155 -7.923793 6 C s
300 -7.748106 11 C s 242 -5.694637 9 C s
126 5.656480 5 C s 243 5.260103 9 C px
273 -4.938445 10 C py 301 -4.813431 11 C px
131 -4.306469 5 C px 186 -3.973350 7 C py
Vector 181 Occ=0.000000D+00 E= 9.379274D-01
MO Center= 2.0D-01, 2.2D-01, 1.8D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 10.489382 8 C s 271 9.011521 10 C s
14 7.761452 1 C s 155 -7.728113 6 C s
43 -6.832083 2 C s 39 -6.538090 2 C s
188 5.748220 7 C s 128 5.594667 5 C py
160 -5.591599 6 C px 101 5.481692 4 O s
Vector 182 Occ=0.000000D+00 E= 9.558763D-01
MO Center= -7.9D-01, -8.3D-02, 6.4D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.817262 8 C s 188 5.701264 7 C s
160 -5.430741 6 C px 101 -5.239275 4 O s
131 5.227894 5 C px 242 4.352531 9 C s
272 -4.342267 10 C px 43 4.042703 2 C s
130 -3.743167 5 C s 276 -3.669657 10 C px
Vector 183 Occ=0.000000D+00 E= 9.605467D-01
MO Center= 3.7D-01, 3.1D-01, 4.3D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.918079 4 O s 242 -5.472125 9 C s
272 5.423935 10 C px 128 -5.235692 5 C py
243 5.194286 9 C px 156 -5.006600 6 C px
14 4.931635 1 C s 214 -4.576251 8 C px
304 -4.449852 11 C s 127 4.375588 5 C px
Vector 184 Occ=0.000000D+00 E= 9.679381D-01
MO Center= -4.7D-01, 5.6D-01, 2.6D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.630010 5 C s 273 -7.607184 10 C py
127 6.716409 5 C px 271 -6.394103 10 C s
128 -5.032464 5 C py 272 4.802218 10 C px
188 4.265965 7 C s 362 -4.235442 13 O s
304 -3.475190 11 C s 450 3.315580 21 H s
Vector 185 Occ=0.000000D+00 E= 9.825861D-01
MO Center= 8.5D-01, 1.8D-01, 2.3D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.225744 9 C s 126 -5.568318 5 C s
272 -5.209399 10 C px 188 -4.282004 7 C s
213 -4.245094 8 C s 243 -3.797119 9 C px
217 -3.701609 8 C s 101 3.492375 4 O s
304 3.455051 11 C s 302 -3.023840 11 C py
Vector 186 Occ=0.000000D+00 E= 9.860986D-01
MO Center= -4.1D-01, 7.0D-01, 7.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 11.568972 5 C s 43 -7.335814 2 C s
242 -6.917476 9 C s 272 6.338022 10 C px
14 6.140522 1 C s 128 -5.751552 5 C py
271 -5.504626 10 C s 217 4.831740 8 C s
156 -4.764850 6 C px 160 -4.244330 6 C px
Vector 187 Occ=0.000000D+00 E= 1.014117D+00
MO Center= 1.5D-01, -4.5D-01, 1.7D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 10.961260 10 C px 188 6.833006 7 C s
128 -6.680107 5 C py 301 -6.445125 11 C px
126 6.264266 5 C s 101 -6.048888 4 O s
243 5.612368 9 C px 362 -5.497954 13 O s
242 -5.438471 9 C s 304 -5.255377 11 C s
Vector 188 Occ=0.000000D+00 E= 1.026366D+00
MO Center= -1.2D+00, 3.8D-02, 2.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.760406 2 C s 14 -7.529169 1 C s
39 5.278959 2 C s 300 4.683965 11 C s
126 4.166795 5 C s 101 -4.070516 4 O s
159 4.069740 6 C s 272 4.029717 10 C px
217 -4.003288 8 C s 304 -3.947779 11 C s
Vector 189 Occ=0.000000D+00 E= 1.028120D+00
MO Center= 3.4D-01, 3.9D-03, 1.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.844351 7 C s 242 4.503371 9 C s
213 -4.255940 8 C s 300 3.672862 11 C s
214 3.543277 8 C px 271 -3.505490 10 C s
155 -3.130095 6 C s 126 -3.031311 5 C s
243 -3.023961 9 C px 186 -2.907536 7 C py
Vector 190 Occ=0.000000D+00 E= 1.033514D+00
MO Center= -7.7D-02, -2.6D-01, 4.6D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 13.761200 10 C s 184 -10.911922 7 C s
213 7.894110 8 C s 155 7.435535 6 C s
242 -6.573917 9 C s 300 -6.524311 11 C s
126 -6.328310 5 C s 43 -5.900924 2 C s
304 -5.551136 11 C s 186 5.412035 7 C py
Vector 191 Occ=0.000000D+00 E= 1.036871D+00
MO Center= -1.9D-01, 3.1D-01, -5.7D-03, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 11.993291 5 C s 272 9.580942 10 C px
128 -8.323861 5 C py 273 -7.554752 10 C py
242 -6.394357 9 C s 271 -5.509680 10 C s
155 4.968521 6 C s 184 -3.644651 7 C s
301 -3.404434 11 C px 244 3.174125 9 C py
Vector 192 Occ=0.000000D+00 E= 1.063985D+00
MO Center= 6.7D-01, 2.6D-01, 4.1D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.171269 5 C s 39 3.338718 2 C s
155 -2.687895 6 C s 97 -2.535981 4 O s
131 2.127497 5 C px 273 -1.945025 10 C py
129 -1.834183 5 C pz 271 -1.752192 10 C s
158 1.656072 6 C pz 157 1.528255 6 C py
Vector 193 Occ=0.000000D+00 E= 1.066863D+00
MO Center= 8.6D-01, -5.8D-01, 7.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 5.137999 10 C s 300 -5.071385 11 C s
101 -4.442905 4 O s 126 3.930775 5 C s
217 3.917983 8 C s 333 2.710465 12 O s
188 2.386032 7 C s 362 2.260883 13 O s
243 2.216627 9 C px 159 -2.048794 6 C s
Vector 194 Occ=0.000000D+00 E= 1.080840D+00
MO Center= -8.2D-01, -1.9D-01, 1.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 5.812039 5 C px 213 3.839707 8 C s
272 -3.353385 10 C px 155 3.046280 6 C s
271 -2.935119 10 C s 44 2.879485 2 C px
160 -2.606336 6 C px 12 2.559004 1 C py
40 2.544218 2 C px 39 2.466904 2 C s
Vector 195 Occ=0.000000D+00 E= 1.089844D+00
MO Center= 7.4D-01, 2.5D-01, 2.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -7.930852 2 C s 14 7.857672 1 C s
271 -6.275065 10 C s 242 4.701491 9 C s
304 -4.677274 11 C s 126 4.312886 5 C s
44 4.156220 2 C px 217 3.684993 8 C s
358 -3.607248 13 O s 300 3.572627 11 C s
Vector 196 Occ=0.000000D+00 E= 1.094637D+00
MO Center= 3.2D-01, -7.9D-01, -5.8D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 13.202350 8 C s 242 -12.901771 9 C s
159 -9.712920 6 C s 300 9.737692 11 C s
272 7.700095 10 C px 160 -6.443088 6 C px
189 -6.069140 7 C px 14 -5.272077 1 C s
273 4.964348 10 C py 219 4.710488 8 C py
Vector 197 Occ=0.000000D+00 E= 1.101543D+00
MO Center= 3.6D-01, 6.7D-01, -1.5D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.456890 5 C s 155 -8.848875 6 C s
184 7.349972 7 C s 271 -6.198689 10 C s
213 -5.987098 8 C s 43 -5.667889 2 C s
14 5.476919 1 C s 217 3.975303 8 C s
273 -3.665162 10 C py 127 3.589803 5 C px
Vector 198 Occ=0.000000D+00 E= 1.110321D+00
MO Center= -3.3D-01, 7.3D-01, -2.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.590492 5 C s 271 -5.136123 10 C s
72 -4.573735 3 O s 217 -4.475205 8 C s
159 3.548777 6 C s 14 3.375962 1 C s
184 3.057918 7 C s 189 2.945089 7 C px
44 2.886018 2 C px 41 2.325432 2 C py
Vector 199 Occ=0.000000D+00 E= 1.117944D+00
MO Center= -1.1D+00, 7.0D-01, -4.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.245911 5 C s 273 -5.157921 10 C py
217 -4.936218 8 C s 127 4.676413 5 C px
159 4.601991 6 C s 304 -4.415095 11 C s
72 4.378464 3 O s 39 -3.624785 2 C s
188 3.588230 7 C s 189 3.319113 7 C px
Vector 200 Occ=0.000000D+00 E= 1.121969D+00
MO Center= 1.2D-01, 4.2D-01, 1.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 14.009000 5 C s 273 -9.347003 10 C py
127 8.786620 5 C px 271 -8.503816 10 C s
43 -8.132977 2 C s 300 -7.950959 11 C s
14 6.640470 1 C s 155 -6.559409 6 C s
157 4.283730 6 C py 362 -2.985056 13 O s
Vector 201 Occ=0.000000D+00 E= 1.134661D+00
MO Center= -1.4D-01, 2.2D-01, 5.4D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -22.631746 9 C s 213 21.709590 8 C s
184 -19.945209 7 C s 155 18.549592 6 C s
271 14.661795 10 C s 126 -10.907299 5 C s
214 -10.357400 8 C px 186 8.627893 7 C py
244 -8.558157 9 C py 127 -8.296104 5 C px
Vector 202 Occ=0.000000D+00 E= 1.143437D+00
MO Center= -6.3D-01, 9.8D-01, -3.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.680857 7 C s 155 -7.671349 6 C s
10 -6.585313 1 C s 126 6.437502 5 C s
213 -5.750886 8 C s 271 -5.612326 10 C s
242 5.022770 9 C s 188 4.873922 7 C s
43 3.942544 2 C s 130 -3.821104 5 C s
Vector 203 Occ=0.000000D+00 E= 1.147106D+00
MO Center= -9.3D-02, -1.2D+00, -8.8D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -13.420658 7 C s 242 -13.451967 9 C s
155 13.282513 6 C s 213 12.975799 8 C s
271 6.411011 10 C s 214 -6.158885 8 C px
186 5.794233 7 C py 126 -5.485977 5 C s
272 5.458522 10 C px 244 -4.407890 9 C py
Vector 204 Occ=0.000000D+00 E= 1.152583D+00
MO Center= -2.6D-01, -8.3D-01, 6.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 10.013118 13 O s 304 8.816408 11 C s
217 8.629130 8 C s 159 -8.224149 6 C s
126 -6.019413 5 C s 271 5.898661 10 C s
272 -5.644794 10 C px 188 -4.661770 7 C s
128 4.587217 5 C py 189 -4.491413 7 C px
Vector 205 Occ=0.000000D+00 E= 1.164517D+00
MO Center= 3.3D-01, -2.8D-01, -1.3D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 13.310081 11 C s 155 -10.262788 6 C s
213 -10.205700 8 C s 271 -7.898418 10 C s
242 6.684083 9 C s 126 5.222735 5 C s
43 4.943807 2 C s 214 4.962483 8 C px
184 4.834643 7 C s 358 -4.624297 13 O s
Vector 206 Occ=0.000000D+00 E= 1.172970D+00
MO Center= -1.4D+00, 5.0D-01, -1.5D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.283281 5 C s 242 11.625793 9 C s
213 -10.098911 8 C s 155 -9.832906 6 C s
217 7.553887 8 C s 39 5.543497 2 C s
271 -5.538397 10 C s 160 -5.164900 6 C px
244 4.950427 9 C py 159 -4.538931 6 C s
Vector 207 Occ=0.000000D+00 E= 1.176786D+00
MO Center= 2.0D-01, -1.7D+00, -1.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 9.816114 6 C s 184 -7.325182 7 C s
271 6.759553 10 C s 213 6.600544 8 C s
333 -6.163903 12 O s 242 -5.416191 9 C s
305 5.297624 11 C px 217 5.205230 8 C s
362 4.850722 13 O s 159 -4.070684 6 C s
Vector 208 Occ=0.000000D+00 E= 1.191114D+00
MO Center= -4.7D-01, -4.8D-01, -1.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 14.568439 6 C s 126 -12.120605 5 C s
213 11.471744 8 C s 242 -11.390917 9 C s
184 -10.682558 7 C s 271 9.352078 10 C s
157 -6.439746 6 C py 186 6.135927 7 C py
188 -6.015133 7 C s 214 -4.962126 8 C px
Vector 209 Occ=0.000000D+00 E= 1.198149D+00
MO Center= 3.3D-01, -9.7D-01, -3.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -22.554236 9 C s 155 20.515108 6 C s
184 -17.793873 7 C s 271 15.622303 10 C s
213 12.881378 8 C s 126 -9.891165 5 C s
127 -8.651457 5 C px 272 8.662606 10 C px
243 7.723351 9 C px 304 -7.518705 11 C s
Vector 210 Occ=0.000000D+00 E= 1.201585D+00
MO Center= 7.6D-01, -2.4D-01, 2.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.785929 8 C s 271 -5.417254 10 C s
184 3.969789 7 C s 156 -3.771107 6 C px
242 3.330804 9 C s 238 -3.303618 9 C s
243 -3.262257 9 C px 215 -3.217334 8 C py
450 -2.484339 21 H s 39 -2.302508 2 C s
Vector 211 Occ=0.000000D+00 E= 1.209273D+00
MO Center= 3.5D-02, -2.5D-01, -8.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 11.747578 9 C s 155 -10.511482 6 C s
272 -6.582646 10 C px 271 6.371001 10 C s
128 5.376811 5 C py 304 5.053410 11 C s
39 4.704502 2 C s 14 4.311586 1 C s
43 -3.990629 2 C s 126 3.892533 5 C s
Vector 212 Occ=0.000000D+00 E= 1.222386D+00
MO Center= -1.5D+00, 7.4D-01, -2.5D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.107301 1 C s 43 -12.876455 2 C s
217 8.504181 8 C s 184 6.007547 7 C s
271 -5.796733 10 C s 126 4.574562 5 C s
159 -4.548096 6 C s 128 -4.430089 5 C py
39 4.397759 2 C s 68 -4.388578 3 O s
Vector 213 Occ=0.000000D+00 E= 1.227897D+00
MO Center= 6.0D-01, 4.9D-01, 1.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 25.215138 5 C s 213 -24.594552 8 C s
184 19.684080 7 C s 273 -11.234055 10 C py
242 10.292656 9 C s 271 -9.976878 10 C s
214 8.994465 8 C px 186 -8.748998 7 C py
244 8.415977 9 C py 155 -7.343663 6 C s
Vector 214 Occ=0.000000D+00 E= 1.237174D+00
MO Center= -9.7D-01, 8.1D-01, 8.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 18.084697 5 C s 213 -14.307978 8 C s
242 11.458657 9 C s 271 -10.189412 10 C s
14 8.221679 1 C s 155 -7.405594 6 C s
184 6.829499 7 C s 273 -6.504532 10 C py
127 6.047801 5 C px 157 5.251463 6 C py
Vector 215 Occ=0.000000D+00 E= 1.238354D+00
MO Center= 4.4D-02, -5.6D-03, -1.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 22.263747 10 C s 184 -18.398866 7 C s
155 15.813907 6 C s 213 13.006590 8 C s
126 -11.136396 5 C s 242 -10.521177 9 C s
300 -8.581059 11 C s 214 -6.572226 8 C px
14 6.507510 1 C s 185 5.886841 7 C px
Vector 216 Occ=0.000000D+00 E= 1.253248D+00
MO Center= -2.2D-01, 3.2D-01, -1.4D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 17.303801 5 C s 273 -14.194370 10 C py
300 -12.060458 11 C s 155 -10.534810 6 C s
213 -8.974842 8 C s 127 8.751162 5 C px
184 7.914773 7 C s 242 7.859390 9 C s
39 -7.404074 2 C s 271 -7.415898 10 C s
Vector 217 Occ=0.000000D+00 E= 1.271502D+00
MO Center= -3.0D-01, 2.4D-02, 3.0D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.916500 8 C s 217 -5.834421 8 C s
126 4.733551 5 C s 159 4.574635 6 C s
450 -4.380565 21 H s 156 -3.799082 6 C px
128 -3.739588 5 C py 10 -3.170563 1 C s
185 -3.185445 7 C px 304 -3.178122 11 C s
Vector 218 Occ=0.000000D+00 E= 1.275028D+00
MO Center= 4.0D-01, 5.8D-01, 1.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 11.357382 7 C s 155 -8.033195 6 C s
271 -7.255356 10 C s 14 6.963318 1 C s
188 -6.324779 7 C s 10 6.079923 1 C s
156 -4.996760 6 C px 304 4.482858 11 C s
217 -4.418494 8 C s 127 4.040347 5 C px
Vector 219 Occ=0.000000D+00 E= 1.288015D+00
MO Center= 2.8D-01, 4.9D-01, 5.7D-03, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.511718 1 C s 242 7.956910 9 C s
44 5.085419 2 C px 217 -5.047144 8 C s
43 -4.973251 2 C s 155 -4.885198 6 C s
215 4.740598 8 C py 185 -4.097626 7 C px
159 3.642063 6 C s 127 3.428993 5 C px
Vector 220 Occ=0.000000D+00 E= 1.299815D+00
MO Center= 9.7D-02, -3.5D-01, 9.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 14.584144 7 C s 304 -12.216053 11 C s
271 10.756044 10 C s 184 -8.856595 7 C s
277 -6.886980 10 C py 128 6.651561 5 C py
213 5.851287 8 C s 219 -5.753017 8 C py
246 -5.779009 9 C s 160 -5.563357 6 C px
Vector 221 Occ=0.000000D+00 E= 1.305863D+00
MO Center= 7.5D-01, 3.2D-01, 7.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.943766 5 C s 271 -10.347847 10 C s
39 -7.983559 2 C s 213 -7.986505 8 C s
215 7.105996 8 C py 244 6.874485 9 C py
242 6.438847 9 C s 272 5.576643 10 C px
185 -5.420124 7 C px 188 5.306827 7 C s
Vector 222 Occ=0.000000D+00 E= 1.320580D+00
MO Center= 6.4D-01, -4.9D-01, 1.3D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 19.045206 5 C s 271 -15.075559 10 C s
300 -14.855604 11 C s 242 9.585031 9 C s
217 -9.397327 8 C s 159 9.189027 6 C s
273 -7.709383 10 C py 14 -7.133096 1 C s
188 6.428131 7 C s 329 5.850479 12 O s
Vector 223 Occ=0.000000D+00 E= 1.326146D+00
MO Center= 6.2D-01, 4.6D-01, 2.3D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 16.525266 5 C s 271 -6.802505 10 C s
217 -6.486793 8 C s 128 -4.876612 5 C py
101 -4.576870 4 O s 10 -4.547268 1 C s
159 4.444864 6 C s 329 -3.912466 12 O s
122 -3.801293 5 C s 242 -3.634656 9 C s
Vector 224 Occ=0.000000D+00 E= 1.336320D+00
MO Center= 9.2D-01, 6.4D-01, 2.9D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.452937 6 C s 184 -10.312495 7 C s
213 7.895654 8 C s 43 -6.771995 2 C s
14 6.349114 1 C s 39 -5.153379 2 C s
127 -4.560209 5 C px 128 -4.575520 5 C py
186 3.941697 7 C py 157 -3.219015 6 C py
Vector 225 Occ=0.000000D+00 E= 1.341000D+00
MO Center= 6.4D-02, 3.3D-01, 2.0D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -18.671981 10 C s 126 17.628406 5 C s
184 16.097392 7 C s 127 15.743815 5 C px
155 -12.621081 6 C s 273 -12.501955 10 C py
213 -12.099993 8 C s 39 8.318085 2 C s
97 7.815263 4 O s 156 -7.418623 6 C px
Vector 226 Occ=0.000000D+00 E= 1.355736D+00
MO Center= -9.5D-01, 5.9D-01, -3.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 8.107146 10 C s 39 -5.244265 2 C s
304 -4.950108 11 C s 127 -4.162883 5 C px
131 -3.967261 5 C px 159 3.943964 6 C s
217 -3.771903 8 C s 126 -3.738957 5 C s
188 3.210188 7 C s 215 3.190128 8 C py
Vector 227 Occ=0.000000D+00 E= 1.359148D+00
MO Center= 9.7D-01, 5.3D-01, 1.6D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.154117 7 C s 188 -4.891807 7 C s
156 -4.331682 6 C px 213 4.251577 8 C s
304 4.265866 11 C s 242 -4.108282 9 C s
97 -3.897813 4 O s 217 -3.785652 8 C s
244 -3.663219 9 C py 157 -2.926909 6 C py
Vector 228 Occ=0.000000D+00 E= 1.366684D+00
MO Center= 1.2D+00, 5.3D-01, 3.2D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 11.616836 8 C s 242 -11.624304 9 C s
155 -7.179746 6 C s 14 -5.978594 1 C s
10 -5.132566 1 C s 43 4.900731 2 C s
244 -4.832747 9 C py 300 4.711543 11 C s
39 -4.466321 2 C s 101 3.922014 4 O s
Vector 229 Occ=0.000000D+00 E= 1.374442D+00
MO Center= 7.3D-01, 4.8D-01, 1.3D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 10.479943 10 C s 155 -6.601376 6 C s
300 -5.009367 11 C s 39 4.897594 2 C s
156 -4.483234 6 C px 185 -4.160489 7 C px
242 -3.698486 9 C s 184 3.623801 7 C s
217 -3.639280 8 C s 101 -3.167704 4 O s
Vector 230 Occ=0.000000D+00 E= 1.385150D+00
MO Center= 7.7D-01, 8.0D-02, 1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 10.520351 7 C s 215 10.047974 8 C py
213 -9.814199 8 C s 185 -9.756584 7 C px
156 -9.470325 6 C px 244 8.390656 9 C py
273 -8.327591 10 C py 242 8.130560 9 C s
217 -7.611269 8 C s 159 6.690789 6 C s
Vector 231 Occ=0.000000D+00 E= 1.401486D+00
MO Center= 4.3D-01, 1.9D-01, 1.3D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 19.616029 10 C s 242 -14.685644 9 C s
155 -12.764397 6 C s 126 7.721872 5 C s
217 -6.782910 8 C s 243 6.523953 9 C px
273 6.396617 10 C py 101 -5.483879 4 O s
128 5.309946 5 C py 188 -5.278033 7 C s
Vector 232 Occ=0.000000D+00 E= 1.410046D+00
MO Center= 1.5D-01, -1.9D-02, 1.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.104173 7 C s 39 -7.237952 2 C s
128 -4.679803 5 C py 272 4.203266 10 C px
188 -4.175080 7 C s 271 4.103709 10 C s
14 4.024471 1 C s 248 3.576655 9 C py
180 -3.258962 7 C s 97 -3.191728 4 O s
Vector 233 Occ=0.000000D+00 E= 1.417816D+00
MO Center= -5.3D-01, 9.3D-01, -3.3D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 12.833431 8 C s 155 11.815904 6 C s
242 -11.432792 9 C s 39 8.884392 2 C s
184 -6.561169 7 C s 186 6.318493 7 C py
128 -6.018065 5 C py 272 5.729500 10 C px
157 -5.129092 6 C py 43 -5.102569 2 C s
Vector 234 Occ=0.000000D+00 E= 1.425164D+00
MO Center= 1.2D-01, -1.6D-02, 5.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 13.005696 8 C s 126 11.749030 5 C s
242 -11.258617 9 C s 184 -10.552315 7 C s
214 -5.561827 8 C px 272 3.714663 10 C px
39 -3.668251 2 C s 273 -3.495678 10 C py
127 3.371902 5 C px 186 3.384285 7 C py
Vector 235 Occ=0.000000D+00 E= 1.431655D+00
MO Center= -1.4D+00, 7.3D-01, 2.4D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -6.210539 10 C s 272 -5.984006 10 C px
213 5.785434 8 C s 10 5.685902 1 C s
14 5.229356 1 C s 126 3.838354 5 C s
243 -3.624917 9 C px 358 3.409849 13 O s
6 -3.118313 1 C s 301 3.109398 11 C px
Vector 236 Occ=0.000000D+00 E= 1.434312D+00
MO Center= -1.4D+00, 4.9D-01, 2.0D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 10.026595 8 C s 184 -8.879049 7 C s
271 -7.334478 10 C s 273 -5.813136 10 C py
217 -5.473213 8 C s 127 5.045351 5 C px
128 -4.657719 5 C py 97 4.299719 4 O s
186 4.085784 7 C py 215 4.064252 8 C py
Vector 237 Occ=0.000000D+00 E= 1.443494D+00
MO Center= 7.4D-01, 4.5D-01, 1.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.456572 6 C s 184 -7.296894 7 C s
242 -6.060734 9 C s 218 -5.841305 8 C px
185 5.457200 7 C px 43 -5.372786 2 C s
156 5.346781 6 C px 14 4.257158 1 C s
213 -3.890121 8 C s 217 3.733566 8 C s
Vector 238 Occ=0.000000D+00 E= 1.451944D+00
MO Center= -5.1D-01, 2.6D-01, 1.8D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 11.761263 8 C s 242 -9.984159 9 C s
39 -8.412329 2 C s 43 -7.880351 2 C s
14 7.807821 1 C s 300 -7.602339 11 C s
271 7.161074 10 C s 159 -6.660806 6 C s
213 6.523359 8 C s 272 6.525466 10 C px
Vector 239 Occ=0.000000D+00 E= 1.457538D+00
MO Center= -1.1D+00, 6.8D-01, 6.8D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.377036 2 C s 39 7.312303 2 C s
242 -7.030426 9 C s 14 -6.050439 1 C s
272 5.669277 10 C px 300 -5.682097 11 C s
10 -5.033559 1 C s 127 4.396773 5 C px
128 -3.833856 5 C py 68 3.529749 3 O s
Vector 240 Occ=0.000000D+00 E= 1.469270D+00
MO Center= -1.6D+00, 7.7D-01, -9.0D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 6.652911 10 C s 68 6.408435 3 O s
40 -4.432952 2 C px 6 -4.237957 1 C s
304 3.950646 11 C s 242 -3.810840 9 C s
215 -3.781465 8 C py 10 3.712492 1 C s
126 3.676206 5 C s 29 -3.455236 1 C dzz
Vector 241 Occ=0.000000D+00 E= 1.482644D+00
MO Center= 2.3D-01, 3.7D-01, 1.7D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -7.548612 9 C s 128 7.203377 5 C py
271 6.812495 10 C s 184 6.088241 7 C s
39 6.013175 2 C s 126 5.683321 5 C s
215 -5.291308 8 C py 156 4.735164 6 C px
157 4.483989 6 C py 185 4.343696 7 C px
Vector 242 Occ=0.000000D+00 E= 1.517035D+00
MO Center= 4.5D-01, 6.1D-01, 2.5D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 28.590499 5 C s 271 -25.015994 10 C s
155 -22.948162 6 C s 242 14.203547 9 C s
184 12.075746 7 C s 213 -10.054851 8 C s
304 -8.982186 11 C s 159 8.539461 6 C s
188 8.528787 7 C s 190 -7.750843 7 C py
Vector 243 Occ=0.000000D+00 E= 1.520346D+00
MO Center= 2.7D-02, 8.8D-01, -2.4D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 16.666525 5 C s 271 -14.056223 10 C s
39 11.987001 2 C s 300 11.545420 11 C s
155 -11.189954 6 C s 14 -9.793558 1 C s
184 8.423695 7 C s 242 8.266486 9 C s
101 -7.663177 4 O s 43 6.517704 2 C s
Vector 244 Occ=0.000000D+00 E= 1.523685D+00
MO Center= 9.5D-01, 1.1D+00, 3.1D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 11.031888 7 C s 213 -10.029141 8 C s
155 -8.704402 6 C s 272 6.307562 10 C px
43 -5.816912 2 C s 126 5.706839 5 C s
128 -4.776005 5 C py 304 3.878557 11 C s
131 -3.800593 5 C px 190 3.361068 7 C py
Vector 245 Occ=0.000000D+00 E= 1.545091D+00
MO Center= 2.9D-01, -3.9D-01, 6.9D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 20.049049 5 C s 271 -12.762065 10 C s
300 9.824373 11 C s 273 -7.839669 10 C py
128 -7.417313 5 C py 362 -6.783522 13 O s
272 6.655909 10 C px 301 -5.536061 11 C px
329 5.489555 12 O s 242 5.260246 9 C s
Vector 246 Occ=0.000000D+00 E= 1.554192D+00
MO Center= -1.9D-01, -2.4D-02, -1.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 20.860500 5 C s 271 -19.044582 10 C s
242 16.526231 9 C s 155 -11.789809 6 C s
213 -11.838696 8 C s 127 10.990611 5 C px
273 -10.833307 10 C py 184 10.717394 7 C s
10 8.616190 1 C s 157 4.909220 6 C py
Vector 247 Occ=0.000000D+00 E= 1.560673D+00
MO Center= -8.1D-02, 7.5D-01, 5.4D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.598153 5 C s 188 9.526906 7 C s
271 -8.734535 10 C s 14 -8.360382 1 C s
272 8.100721 10 C px 304 -7.849700 11 C s
10 -7.557243 1 C s 39 7.284194 2 C s
184 -5.610392 7 C s 43 5.554575 2 C s
Vector 248 Occ=0.000000D+00 E= 1.564419D+00
MO Center= -1.2D+00, 3.4D-01, 3.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.982295 1 C s 155 10.436051 6 C s
217 10.396401 8 C s 43 -10.089262 2 C s
272 9.127730 10 C px 128 -8.334199 5 C py
160 -6.435491 6 C px 159 -6.147907 6 C s
131 4.358119 5 C px 243 4.373659 9 C px
Vector 249 Occ=0.000000D+00 E= 1.587557D+00
MO Center= 4.5D-01, -4.0D-01, 1.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 16.017162 9 C s 217 15.670429 8 C s
213 -11.514797 8 C s 159 -10.923547 6 C s
273 10.953273 10 C py 160 -9.775817 6 C px
184 8.893281 7 C s 14 -7.608386 1 C s
128 7.436338 5 C py 272 -7.125680 10 C px
Vector 250 Occ=0.000000D+00 E= 1.605562D+00
MO Center= -1.0D+00, 7.4D-02, 6.7D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 13.529668 10 C px 128 -11.848603 5 C py
126 10.960986 5 C s 39 -7.936526 2 C s
14 -7.871946 1 C s 242 -7.763264 9 C s
273 -7.520104 10 C py 271 -7.025318 10 C s
243 6.323924 9 C px 217 -6.256363 8 C s
Vector 251 Occ=0.000000D+00 E= 1.633170D+00
MO Center= -5.2D-01, -3.8D-01, -1.7D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 18.338793 6 C s 126 -14.795437 5 C s
184 -13.058372 7 C s 242 -12.737566 9 C s
213 10.905184 8 C s 271 8.672607 10 C s
127 -8.267786 5 C px 10 8.166006 1 C s
97 -7.669351 4 O s 272 6.480076 10 C px
Vector 252 Occ=0.000000D+00 E= 1.646139D+00
MO Center= 4.0D-01, -9.0D-01, -1.2D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 5.891128 10 C s 10 -5.209040 1 C s
300 -5.069913 11 C s 329 -3.226628 12 O s
213 3.182138 8 C s 242 -3.067254 9 C s
101 3.039938 4 O s 40 -2.957466 2 C px
14 2.836236 1 C s 97 2.713983 4 O s
Vector 253 Occ=0.000000D+00 E= 1.657236D+00
MO Center= 8.5D-01, -9.4D-01, -6.1D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 9.916165 10 C px 271 8.202774 10 C s
128 -8.110573 5 C py 242 -8.085046 9 C s
243 7.229320 9 C px 155 6.511100 6 C s
126 -5.487415 5 C s 300 -5.310858 11 C s
157 -4.995865 6 C py 97 -4.857911 4 O s
Vector 254 Occ=0.000000D+00 E= 1.675862D+00
MO Center= 5.9D-01, 4.2D-01, 1.7D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 12.052606 5 C s 271 -9.952785 10 C s
272 7.121645 10 C px 128 -5.134212 5 C py
302 4.990814 11 C py 39 3.798919 2 C s
10 -3.428872 1 C s 101 -3.208841 4 O s
242 -3.105170 9 C s 184 3.036436 7 C s
Vector 255 Occ=0.000000D+00 E= 1.692781D+00
MO Center= 7.6D-01, 5.2D-01, 2.6D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
273 7.548785 10 C py 126 -5.744720 5 C s
271 5.624569 10 C s 14 -5.443780 1 C s
128 5.273007 5 C py 43 5.132146 2 C s
127 -5.053672 5 C px 156 4.616090 6 C px
300 4.108728 11 C s 213 3.030725 8 C s
Vector 256 Occ=0.000000D+00 E= 1.712642D+00
MO Center= -1.0D+00, 4.3D-01, -6.5D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.932579 2 C s 101 -6.902316 4 O s
10 -5.579478 1 C s 126 5.543211 5 C s
304 -4.789792 11 C s 35 -4.757741 2 C s
6 4.627893 1 C s 188 4.401484 7 C s
127 -3.859827 5 C px 58 -3.741608 2 C dzz
Vector 257 Occ=0.000000D+00 E= 1.731535D+00
MO Center= -6.5D-01, 1.5D-01, 1.9D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 12.410635 5 C s 271 -9.063818 10 C s
217 6.862046 8 C s 184 6.795304 7 C s
155 -6.571977 6 C s 160 -6.114651 6 C px
242 5.665856 9 C s 39 5.440873 2 C s
188 4.958994 7 C s 213 -4.560498 8 C s
Vector 258 Occ=0.000000D+00 E= 1.770902D+00
MO Center= 6.6D-01, 6.0D-01, 2.1D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 -5.987315 5 C px 39 5.944616 2 C s
101 -4.846400 4 O s 273 4.860744 10 C py
97 -4.393625 4 O s 155 3.724731 6 C s
14 -3.610495 1 C s 43 3.511715 2 C s
300 3.019518 11 C s 98 -2.778402 4 O px
Vector 259 Occ=0.000000D+00 E= 1.784420D+00
MO Center= -6.4D-01, -1.7D-01, -9.9D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 4.145247 10 C s 43 -2.982375 2 C s
155 2.806013 6 C s 128 2.292594 5 C py
10 2.091894 1 C s 169 -2.007274 6 C dxx
101 -1.936247 4 O s 213 1.931522 8 C s
14 1.833278 1 C s 304 -1.737661 11 C s
Vector 260 Occ=0.000000D+00 E= 1.828401D+00
MO Center= -9.7D-01, 6.8D-01, -3.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 5.749219 9 C s 272 -4.855608 10 C px
271 -3.690571 10 C s 128 3.564641 5 C py
39 -2.910931 2 C s 126 2.914410 5 C s
243 -2.724772 9 C px 14 2.515192 1 C s
43 -2.456188 2 C s 301 2.460306 11 C px
Vector 261 Occ=0.000000D+00 E= 1.855414D+00
MO Center= -2.8D-01, -1.1D+00, -2.0D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.435396 5 C s 155 -4.944529 6 C s
128 4.900693 5 C py 217 4.166567 8 C s
157 3.355664 6 C py 39 3.063245 2 C s
159 -2.925172 6 C s 300 2.876140 11 C s
14 -2.568477 1 C s 362 -2.579171 13 O s
Vector 262 Occ=0.000000D+00 E= 1.891715D+00
MO Center= -5.6D-01, -3.0D-01, -2.5D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.356117 4 O s 217 5.337276 8 C s
126 -4.921587 5 C s 160 -3.944719 6 C px
271 3.867855 10 C s 450 -3.795790 21 H s
188 3.548131 7 C s 362 3.545181 13 O s
300 -3.357968 11 C s 43 -3.020791 2 C s
Vector 263 Occ=0.000000D+00 E= 1.926818D+00
MO Center= 1.5D+00, 2.0D-01, 2.4D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 7.255126 10 C px 126 6.479318 5 C s
128 -6.162704 5 C py 273 -4.784633 10 C py
271 -4.558722 10 C s 185 -4.278156 7 C px
156 -4.084104 6 C px 242 -4.024896 9 C s
243 3.904837 9 C px 213 3.689087 8 C s
Vector 264 Occ=0.000000D+00 E= 1.956291D+00
MO Center= 7.4D-01, -3.6D-01, -7.0D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 5.359949 9 C s 215 3.522552 8 C py
273 -3.269429 10 C py 185 -3.159877 7 C px
228 3.011913 8 C dxy 213 -2.582596 8 C s
155 -2.500346 6 C s 244 2.445308 9 C py
317 -2.375884 11 C dyy 314 -2.356675 11 C dxx
Vector 265 Occ=0.000000D+00 E= 1.983193D+00
MO Center= 1.3D+00, -6.0D-01, 1.1D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 8.352543 9 C s 213 -5.882208 8 C s
271 -5.573772 10 C s 257 5.453549 9 C dxy
286 4.128268 10 C dxy 273 -3.562078 10 C py
228 3.274482 8 C dxy 244 3.172907 9 C py
126 3.146403 5 C s 127 2.724441 5 C px
Vector 266 Occ=0.000000D+00 E= 2.025942D+00
MO Center= 1.4D+00, 1.4D+00, 4.5D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 13.067904 7 C s 155 -10.399760 6 C s
213 -9.972246 8 C s 242 8.014236 9 C s
199 -5.975982 7 C dxy 127 5.107019 5 C px
170 -5.112129 6 C dxy 214 5.102687 8 C px
272 -4.775157 10 C px 156 -4.642924 6 C px
Vector 267 Occ=0.000000D+00 E= 2.039934D+00
MO Center= 1.8D+00, -1.9D-01, 1.3D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 4.729734 8 C s 213 3.681135 8 C s
286 3.292677 10 C dxy 256 -2.815342 9 C dxx
159 -2.594467 6 C s 230 2.320910 8 C dyy
257 2.292233 9 C dxy 244 -2.189782 9 C py
160 -2.063610 6 C px 170 -1.928911 6 C dxy
Vector 268 Occ=0.000000D+00 E= 2.044386D+00
MO Center= -1.2D+00, 8.7D-01, -2.4D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.570788 6 C s 128 -5.068082 5 C py
242 -4.687997 9 C s 213 4.099109 8 C s
272 3.755696 10 C px 126 -3.578676 5 C s
157 -3.233458 6 C py 184 -3.103846 7 C s
217 -3.009340 8 C s 304 -2.959537 11 C s
Vector 269 Occ=0.000000D+00 E= 2.075586D+00
MO Center= -9.9D-01, -1.5D-01, -2.2D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 2.180098 8 C s 271 2.186007 10 C s
285 2.162321 10 C dxx 242 -1.886239 9 C s
143 -1.815525 5 C dyy 184 -1.783993 7 C s
362 -1.666866 13 O s 256 -1.356748 9 C dxx
316 1.348137 11 C dxz 101 1.339590 4 O s
Vector 270 Occ=0.000000D+00 E= 2.092836D+00
MO Center= 3.5D-01, -5.9D-01, 1.5D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 8.502314 6 C s 213 7.410204 8 C s
184 -7.301920 7 C s 242 -7.003919 9 C s
300 5.984596 11 C s 127 -5.135611 5 C px
288 4.521779 10 C dyy 238 -4.461087 9 C s
272 4.447748 10 C px 285 4.387296 10 C dxx
Vector 271 Occ=0.000000D+00 E= 2.124700D+00
MO Center= -1.1D+00, 1.8D-01, -3.3D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.005242 8 C s 97 4.963770 4 O s
160 -4.045110 6 C px 101 3.839783 4 O s
10 -3.305724 1 C s 159 -3.279825 6 C s
188 2.720720 7 C s 54 2.645170 2 C dxy
127 2.421181 5 C px 131 2.420517 5 C px
Vector 272 Occ=0.000000D+00 E= 2.163544D+00
MO Center= -3.3D-01, -5.9D-01, 1.5D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
273 4.704285 10 C py 271 4.578321 10 C s
128 4.518068 5 C py 288 4.097823 10 C dyy
439 3.952388 20 H s 127 -3.754736 5 C px
259 -3.748746 9 C dyy 227 3.170227 8 C dxx
97 3.137420 4 O s 140 -3.114680 5 C dxx
Vector 273 Occ=0.000000D+00 E= 2.203761D+00
MO Center= 2.8D-01, -1.8D+00, -1.4D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 3.357159 11 C s 273 2.973422 10 C py
97 2.869316 4 O s 131 -2.415848 5 C px
127 -2.319970 5 C px 140 -2.154134 5 C dxx
40 -2.077203 2 C px 288 2.084719 10 C dyy
172 2.063809 6 C dyy 122 -1.988557 5 C s
Vector 274 Occ=0.000000D+00 E= 2.209513D+00
MO Center= 4.4D-01, 4.0D-01, 3.0D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 5.691040 6 C s 180 -5.544034 7 C s
409 -5.417791 17 H s 169 5.380589 6 C dxx
201 -5.052117 7 C dyy 419 4.875213 18 H s
172 4.721884 6 C dyy 97 4.483349 4 O s
126 4.248494 5 C s 257 -4.248692 9 C dxy
Vector 275 Occ=0.000000D+00 E= 2.272701D+00
MO Center= 8.4D-01, 3.9D-01, 3.4D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 10.335150 8 C dxx 429 -9.201286 19 H s
209 7.660870 8 C s 439 6.564733 20 H s
259 -6.214549 9 C dyy 201 -5.739640 7 C dyy
238 -5.545045 9 C s 419 5.230952 18 H s
180 -5.136942 7 C s 213 -4.820921 8 C s
Vector 276 Occ=0.000000D+00 E= 2.294109D+00
MO Center= -5.9D-02, 8.9D-03, 2.1D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
419 -6.806895 18 H s 201 6.531642 7 C dyy
227 -6.048304 8 C dxx 180 5.560773 7 C s
43 5.487766 2 C s 429 5.198401 19 H s
209 -4.720121 8 C s 14 -4.562930 1 C s
199 4.573316 7 C dxy 217 -4.350356 8 C s
Vector 277 Occ=0.000000D+00 E= 2.378344D+00
MO Center= 5.0D-01, -2.8D-01, 2.5D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 10.798779 6 C dxy 419 -9.879241 18 H s
184 -9.389459 7 C s 199 9.357614 7 C dxy
409 8.857338 17 H s 227 -8.502394 8 C dxx
429 8.282936 19 H s 201 7.731334 7 C dyy
213 7.288128 8 C s 257 -7.115451 9 C dxy
Vector 278 Occ=0.000000D+00 E= 2.397887D+00
MO Center= -3.8D-01, -1.4D+00, 9.1D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 11.623679 13 O s 449 -6.166910 21 H s
97 -4.872492 4 O s 360 4.766762 13 O py
242 4.508266 9 C s 271 3.583369 10 C s
213 -3.484228 8 C s 439 3.374103 20 H s
302 -3.125870 11 C py 333 -3.138009 12 O s
Vector 279 Occ=0.000000D+00 E= 2.455736D+00
MO Center= -4.2D-01, -2.7D-01, 1.5D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.293536 5 C s 213 -7.298672 8 C s
184 7.226367 7 C s 170 -6.522557 6 C dxy
199 -5.550843 7 C dxy 419 5.314343 18 H s
155 -5.179713 6 C s 257 5.159248 9 C dxy
429 -4.913718 19 H s 409 -4.851707 17 H s
Vector 280 Occ=0.000000D+00 E= 2.476505D+00
MO Center= -1.3D-01, -9.0D-01, 1.3D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 5.923729 9 C dxy 286 5.842843 10 C dxy
358 4.643550 13 O s 242 3.682130 9 C s
439 3.615800 20 H s 126 -3.378692 5 C s
14 3.250438 1 C s 97 2.609238 4 O s
301 2.615508 11 C px 98 2.516294 4 O px
Vector 281 Occ=0.000000D+00 E= 2.507800D+00
MO Center= -1.1D+00, 4.1D-01, -5.5D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.320701 4 O s 155 -8.877829 6 C s
358 7.218481 13 O s 127 6.487280 5 C px
170 -5.448644 6 C dxy 184 5.288081 7 C s
409 -5.248677 17 H s 242 5.125699 9 C s
273 -4.645985 10 C py 140 -4.337813 5 C dxx
Vector 282 Occ=0.000000D+00 E= 2.586211D+00
MO Center= -5.2D-01, 2.1D-01, -6.7D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.061756 3 O s 329 5.556825 12 O s
242 4.688868 9 C s 213 -3.975186 8 C s
217 -3.856437 8 C s 227 3.630249 8 C dxx
184 3.411804 7 C s 238 -3.306755 9 C s
429 -3.222113 19 H s 439 3.186686 20 H s
Vector 283 Occ=0.000000D+00 E= 2.617332D+00
MO Center= 3.5D-03, -8.8D-01, -5.4D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 8.644700 12 O s 68 -7.292400 3 O s
43 -4.912601 2 C s 126 4.277881 5 C s
14 3.926439 1 C s 213 -3.858950 8 C s
227 3.646107 8 C dxx 302 3.639486 11 C py
439 3.535008 20 H s 97 -3.349508 4 O s
Vector 284 Occ=0.000000D+00 E= 2.634506D+00
MO Center= -1.3D+00, 6.2D-01, -1.9D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.194473 3 O s 14 3.177577 1 C s
155 3.152635 6 C s 358 -3.130204 13 O s
170 2.804583 6 C dxy 272 2.778771 10 C px
141 2.741712 5 C dxy 242 -2.609033 9 C s
140 2.528543 5 C dxx 409 2.373817 17 H s
Vector 285 Occ=0.000000D+00 E= 2.663105D+00
MO Center= 5.3D-01, -1.0D+00, -3.7D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 6.306392 12 O s 126 4.393115 5 C s
314 -3.547408 11 C dxx 140 -3.261430 5 C dxx
217 3.119771 8 C s 296 -3.082852 11 C s
331 2.843378 12 O py 159 -2.479675 6 C s
301 -2.425135 11 C px 122 -2.357419 5 C s
Vector 286 Occ=0.000000D+00 E= 2.684440D+00
MO Center= 1.4D+00, -2.1D-01, 1.3D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.378973 1 C s 217 -2.331389 8 C s
329 -2.294967 12 O s 314 2.138659 11 C dxx
126 -1.942617 5 C s 286 1.941169 10 C dxy
44 1.793019 2 C px 257 1.648368 9 C dxy
302 -1.611701 11 C py 429 -1.585266 19 H s
Vector 287 Occ=0.000000D+00 E= 2.707945D+00
MO Center= -3.8D-01, -1.1D+00, 7.0D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 4.282936 11 C s 450 4.161083 21 H s
315 -4.061603 11 C dxy 362 -3.704657 13 O s
188 -3.501060 7 C s 449 -2.791931 21 H s
68 2.492295 3 O s 217 -2.197117 8 C s
285 -2.112363 10 C dxx 141 2.055784 5 C dxy
Vector 288 Occ=0.000000D+00 E= 2.777158D+00
MO Center= -2.5D+00, 2.5D-01, 1.2D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 2.917321 8 C s 358 -2.796872 13 O s
379 -2.767484 14 H s 304 -2.607786 11 C s
188 2.478392 7 C s 362 2.457115 13 O s
131 2.398494 5 C px 130 -2.038096 5 C s
389 1.963279 15 H s 160 -1.875983 6 C px
Vector 289 Occ=0.000000D+00 E= 2.825489D+00
MO Center= 1.9D+00, 1.0D+00, 3.5D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 1.771956 8 C s 159 -1.167307 6 C s
160 -1.162241 6 C px 183 -1.161586 7 C pz
39 -1.051441 2 C s 179 0.867282 7 C pz
241 0.860132 9 C pz 161 -0.750642 6 C py
189 -0.729843 7 C px 131 0.697217 5 C px
Vector 290 Occ=0.000000D+00 E= 2.835305D+00
MO Center= -6.9D-01, 7.1D-01, -1.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.728425 8 C s 159 -4.659680 6 C s
14 3.926186 1 C s 160 -3.715784 6 C px
131 3.347509 5 C px 43 -3.002955 2 C s
97 -2.999742 4 O s 189 -2.740297 7 C px
399 -2.747546 16 H s 190 2.470213 7 C py
Vector 291 Occ=0.000000D+00 E= 2.845024D+00
MO Center= 1.8D-01, 7.9D-01, 5.5D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.014838 8 C s 159 -4.158198 6 C s
43 -3.476759 2 C s 160 -3.071785 6 C px
189 -2.576158 7 C px 399 -2.438989 16 H s
190 2.262319 7 C py 14 2.046587 1 C s
213 1.909426 8 C s 161 -1.889523 6 C py
Vector 292 Occ=0.000000D+00 E= 2.863986D+00
MO Center= 3.0D-01, -4.9D-01, 1.9D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 3.705923 8 C s 43 -3.220706 2 C s
14 2.957759 1 C s 358 2.911358 13 O s
450 -2.449321 21 H s 188 2.247223 7 C s
155 2.225819 6 C s 429 2.140690 19 H s
273 -2.029855 10 C py 304 -2.017963 11 C s
Vector 293 Occ=0.000000D+00 E= 2.871159D+00
MO Center= 1.6D+00, 8.8D-01, 2.7D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 4.552879 8 C s 188 4.421873 7 C s
97 -3.609941 4 O s 271 3.376135 10 C s
429 3.145210 19 H s 304 -3.105933 11 C s
127 -2.882617 5 C px 419 2.630644 18 H s
409 2.456456 17 H s 160 -2.286199 6 C px
Vector 294 Occ=0.000000D+00 E= 2.898106D+00
MO Center= -8.4D-02, -5.7D-01, 1.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
450 -2.538683 21 H s 39 2.368808 2 C s
101 -2.371517 4 O s 126 1.927971 5 C s
358 1.793240 13 O s 14 1.775511 1 C s
217 1.660322 8 C s 188 1.633836 7 C s
399 1.555779 16 H s 317 -1.351465 11 C dyy
Vector 295 Occ=0.000000D+00 E= 2.913732D+00
MO Center= -9.9D-01, 4.9D-01, -2.1D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
450 2.326194 21 H s 188 -1.965111 7 C s
217 -1.653669 8 C s 304 1.593442 11 C s
97 1.529979 4 O s 271 -1.512458 10 C s
43 1.492985 2 C s 160 1.439173 6 C px
103 1.326074 4 O py 126 1.309317 5 C s
Vector 296 Occ=0.000000D+00 E= 2.931339D+00
MO Center= 1.9D-01, -4.4D-01, -1.1D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 5.272312 8 C s 160 -3.310174 6 C px
188 2.855084 7 C s 155 2.717826 6 C s
14 2.454773 1 C s 101 2.449272 4 O s
159 -2.438321 6 C s 131 2.252042 5 C px
304 -2.196994 11 C s 39 -2.151136 2 C s
Vector 297 Occ=0.000000D+00 E= 2.975618D+00
MO Center= -1.3D+00, 3.5D-01, -1.4D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.588576 1 C s 43 -5.449324 2 C s
97 -2.950861 4 O s 39 2.539007 2 C s
44 2.297166 2 C px 68 -2.206104 3 O s
389 2.050384 15 H s 399 1.995697 16 H s
6 -1.800033 1 C s 188 -1.433798 7 C s
Vector 298 Occ=0.000000D+00 E= 2.989273D+00
MO Center= -3.4D-01, 3.1D-01, 1.7D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.078949 2 C s 14 -6.369369 1 C s
131 2.381034 5 C px 184 -2.301248 7 C s
419 -2.264368 18 H s 68 2.220137 3 O s
188 1.742430 7 C s 213 1.655382 8 C s
130 -1.612438 5 C s 429 1.587416 19 H s
Vector 299 Occ=0.000000D+00 E= 3.001321D+00
MO Center= 1.4D+00, 5.7D-01, 2.8D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 5.169841 10 C s 126 -4.249458 5 C s
273 3.238150 10 C py 127 -3.127558 5 C px
429 -2.793440 19 H s 409 2.701932 17 H s
419 2.646528 18 H s 439 -2.449742 20 H s
156 2.360020 6 C px 244 -2.260549 9 C py
Vector 300 Occ=0.000000D+00 E= 3.065724D+00
MO Center= 1.4D+00, 7.1D-01, 2.9D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 3.717786 9 C s 155 3.550467 6 C s
97 2.860615 4 O s 244 2.861734 9 C py
409 2.743167 17 H s 184 -2.467087 7 C s
273 -2.329735 10 C py 157 -2.144725 6 C py
271 -2.117416 10 C s 213 -1.988371 8 C s
Vector 301 Occ=0.000000D+00 E= 3.087631D+00
MO Center= -3.6D-01, 6.2D-01, 6.6D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.274855 5 C s 217 4.862901 8 C s
155 -4.527498 6 C s 97 4.438020 4 O s
68 -3.999560 3 O s 184 3.633971 7 C s
10 -3.205984 1 C s 188 3.112954 7 C s
101 -2.985003 4 O s 160 -2.971868 6 C px
Vector 302 Occ=0.000000D+00 E= 3.091726D+00
MO Center= 1.1D+00, 4.3D-01, 2.7D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 4.854430 9 C s 155 3.746283 6 C s
439 3.563338 20 H s 217 -3.511400 8 C s
213 -3.451600 8 C s 244 2.797878 9 C py
409 2.762391 17 H s 157 -2.587211 6 C py
429 -2.575232 19 H s 159 2.416997 6 C s
Vector 303 Occ=0.000000D+00 E= 3.131352D+00
MO Center= -1.2D+00, 9.4D-01, -2.1D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.010347 3 O s 72 -3.437178 3 O s
10 -3.006256 1 C s 379 2.727752 14 H s
389 2.741065 15 H s 43 2.581498 2 C s
217 2.052146 8 C s 39 1.922050 2 C s
184 1.514592 7 C s 242 1.498581 9 C s
Vector 304 Occ=0.000000D+00 E= 3.138570D+00
MO Center= 7.5D-02, 7.2D-01, 7.5D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -2.522373 4 O s 39 2.313083 2 C s
131 1.767072 5 C px 68 -1.746319 3 O s
43 1.670682 2 C s 155 1.625837 6 C s
379 -1.493627 14 H s 101 -1.357017 4 O s
72 1.304719 3 O s 127 -1.198915 5 C px
Vector 305 Occ=0.000000D+00 E= 3.156351D+00
MO Center= -2.7D+00, 6.2D-01, -5.4D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
389 2.505051 15 H s 155 1.403375 6 C s
213 1.332463 8 C s 379 -1.107854 14 H s
27 -1.065167 1 C dyy 10 -1.022532 1 C s
39 -1.017944 2 C s 68 -0.944763 3 O s
128 -0.912946 5 C py 126 0.881242 5 C s
Vector 306 Occ=0.000000D+00 E= 3.163977D+00
MO Center= 4.1D-01, 3.8D-01, 2.1D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.763605 5 C s 97 6.042115 4 O s
242 5.509313 9 C s 155 -5.378094 6 C s
213 -4.646608 8 C s 271 -3.902142 10 C s
184 3.780222 7 C s 127 2.688343 5 C px
68 -2.572026 3 O s 101 -2.515535 4 O s
Vector 307 Occ=0.000000D+00 E= 3.174916D+00
MO Center= 1.3D+00, 5.5D-01, 2.6D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.144072 5 C s 68 -1.310429 3 O s
273 -1.292248 10 C py 43 -1.220888 2 C s
127 1.169302 5 C px 131 -1.166141 5 C px
155 -1.160079 6 C s 101 -1.109294 4 O s
10 1.079440 1 C s 213 -1.077765 8 C s
Vector 308 Occ=0.000000D+00 E= 3.184690D+00
MO Center= -5.0D-01, 7.4D-01, -1.0D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.134733 2 C s 68 3.709931 3 O s
10 3.324507 1 C s 39 2.620870 2 C s
127 2.321956 5 C px 358 2.212972 13 O s
379 -2.112748 14 H s 97 2.018806 4 O s
14 -1.992078 1 C s 40 1.962687 2 C px
Vector 309 Occ=0.000000D+00 E= 3.217714D+00
MO Center= 5.4D-01, -1.5D+00, -1.4D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 7.428314 12 O s 358 -4.522763 13 O s
272 2.543138 10 C px 362 2.386223 13 O s
333 -2.264470 12 O s 126 2.213030 5 C s
97 -2.201698 4 O s 305 2.162508 11 C px
348 -2.126705 12 O dzz 343 -1.983387 12 O dxx
Vector 310 Occ=0.000000D+00 E= 3.234521D+00
MO Center= -1.9D+00, 6.6D-01, -1.9D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.932976 3 O s 126 -3.262518 5 C s
329 -2.520219 12 O s 217 -2.385784 8 C s
10 -2.025531 1 C s 399 1.931058 16 H s
213 -1.887172 8 C s 159 1.496009 6 C s
160 1.462080 6 C px 40 -1.428943 2 C px
Vector 311 Occ=0.000000D+00 E= 3.251355D+00
MO Center= -4.5D-02, 4.8D-01, 2.4D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.399011 5 C s 97 5.333226 4 O s
127 4.198361 5 C px 184 3.593302 7 C s
271 -3.410408 10 C s 155 -3.295755 6 C s
68 3.154556 3 O s 101 -2.948694 4 O s
156 -2.469464 6 C px 409 -2.370908 17 H s
Vector 312 Occ=0.000000D+00 E= 3.284072D+00
MO Center= 1.2D+00, 5.7D-01, 2.1D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.795946 4 O s 127 2.487472 5 C px
213 -2.139700 8 C s 43 2.091026 2 C s
155 -1.920185 6 C s 271 -1.900937 10 C s
329 1.793901 12 O s 40 1.728886 2 C px
101 -1.569645 4 O s 14 -1.549775 1 C s
Vector 313 Occ=0.000000D+00 E= 3.286877D+00
MO Center= -2.9D-02, -6.7D-01, 1.3D-03, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 4.072391 8 C s 329 4.032717 12 O s
358 3.217191 13 O s 155 3.153948 6 C s
242 -3.077281 9 C s 184 -3.036301 7 C s
140 2.524466 5 C dxx 304 2.506113 11 C s
439 -2.353057 20 H s 362 -2.259142 13 O s
Vector 314 Occ=0.000000D+00 E= 3.298114D+00
MO Center= 6.0D-01, 1.5D-02, 1.5D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.801940 6 C s 126 1.967120 5 C s
358 1.546374 13 O s 101 -1.516743 4 O s
419 -1.447757 18 H s 286 -1.311013 10 C dxy
257 -1.241976 9 C dxy 429 1.242698 19 H s
242 -1.231320 9 C s 300 -1.224523 11 C s
Vector 315 Occ=0.000000D+00 E= 3.315389D+00
MO Center= 1.2D+00, 5.4D-01, 1.7D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.386596 6 C s 184 -3.726643 7 C s
68 -3.167387 3 O s 358 2.498767 13 O s
300 -2.439356 11 C s 43 -2.413208 2 C s
14 2.229639 1 C s 97 -2.037030 4 O s
271 1.894745 10 C s 429 1.891934 19 H s
Vector 316 Occ=0.000000D+00 E= 3.329706D+00
MO Center= 1.0D+00, -1.4D-01, 1.8D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.626296 5 C s 273 -3.213146 10 C py
43 -3.067184 2 C s 128 -2.586985 5 C py
217 -2.538060 8 C s 131 -2.490771 5 C px
300 -2.401326 11 C s 39 -2.286516 2 C s
155 2.263089 6 C s 159 1.960154 6 C s
Vector 317 Occ=0.000000D+00 E= 3.340815D+00
MO Center= 8.5D-01, -2.4D-01, 1.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 2.871468 8 C s 217 -2.840620 8 C s
126 -2.356601 5 C s 14 2.153677 1 C s
329 -1.783394 12 O s 127 1.583753 5 C px
272 -1.579833 10 C px 419 -1.569589 18 H s
189 1.476243 7 C px 362 1.482931 13 O s
Vector 318 Occ=0.000000D+00 E= 3.347278D+00
MO Center= 1.0D-02, 2.8D-01, 2.2D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.555096 5 C s 273 -3.126108 10 C py
272 3.004120 10 C px 128 -2.277927 5 C py
188 1.853358 7 C s 184 -1.824085 7 C s
301 -1.654866 11 C px 127 1.576663 5 C px
213 -1.548745 8 C s 358 -1.547315 13 O s
Vector 319 Occ=0.000000D+00 E= 3.363129D+00
MO Center= 4.7D-01, 2.9D-01, 1.0D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.660681 9 C s 271 -3.440216 10 C s
126 -2.813283 5 C s 243 -2.808241 9 C px
184 2.785293 7 C s 272 -2.755173 10 C px
429 -2.603204 19 H s 217 -2.529092 8 C s
214 2.237919 8 C px 157 -1.593606 6 C py
Vector 320 Occ=0.000000D+00 E= 3.377382D+00
MO Center= 4.2D-01, -5.7D-01, 4.4D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.917361 5 C s 213 -3.245379 8 C s
272 2.535809 10 C px 157 2.120071 6 C py
409 -1.928994 17 H s 329 -1.829146 12 O s
39 -1.810699 2 C s 101 1.638116 4 O s
242 -1.624097 9 C s 419 1.627262 18 H s
Vector 321 Occ=0.000000D+00 E= 3.406602D+00
MO Center= 1.2D+00, 2.8D-01, 2.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.096035 6 C s 242 -6.237716 9 C s
271 -5.546345 10 C s 128 -4.273375 5 C py
272 3.741624 10 C px 213 3.505092 8 C s
157 -2.990564 6 C py 358 -2.516421 13 O s
419 -2.150536 18 H s 329 2.088266 12 O s
Vector 322 Occ=0.000000D+00 E= 3.409382D+00
MO Center= 5.4D-01, 6.4D-01, 2.0D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -4.296827 6 C s 126 4.118657 5 C s
304 3.429995 11 C s 127 2.892424 5 C px
184 2.876533 7 C s 271 -2.632052 10 C s
190 2.295213 7 C py 188 -1.972651 7 C s
159 -1.924543 6 C s 273 -1.927302 10 C py
Vector 323 Occ=0.000000D+00 E= 3.428752D+00
MO Center= 6.4D-01, 3.2D-01, 1.5D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 4.390529 13 O s 329 -3.540777 12 O s
155 2.937809 6 C s 244 2.862888 9 C py
131 -2.265674 5 C px 243 -2.064655 9 C px
214 2.023946 8 C px 218 2.033974 8 C px
242 2.018347 9 C s 301 1.914837 11 C px
Vector 324 Occ=0.000000D+00 E= 3.437987D+00
MO Center= 9.5D-01, 6.6D-01, 2.4D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 5.055211 10 C s 273 2.869213 10 C py
127 -2.153725 5 C px 217 1.909141 8 C s
128 1.751819 5 C py 126 -1.688763 5 C s
419 1.655033 18 H s 101 -1.618689 4 O s
161 -1.598834 6 C py 440 -1.576596 20 H s
Vector 325 Occ=0.000000D+00 E= 3.452515D+00
MO Center= 3.0D-01, -6.7D-02, 1.1D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.699145 7 C s 213 -6.184428 8 C s
126 5.904942 5 C s 300 4.294660 11 C s
159 -3.721420 6 C s 217 3.597527 8 C s
409 -3.535429 17 H s 358 3.417436 13 O s
140 -2.786282 5 C dxx 271 -2.691099 10 C s
Vector 326 Occ=0.000000D+00 E= 3.466628D+00
MO Center= 6.7D-01, -1.5D-02, 1.1D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -3.056400 9 C s 10 2.934209 1 C s
126 2.455418 5 C s 127 2.383763 5 C px
156 -2.288944 6 C px 271 -2.127591 10 C s
213 1.981778 8 C s 272 1.954967 10 C px
97 1.807453 4 O s 40 1.721194 2 C px
Vector 327 Occ=0.000000D+00 E= 3.468529D+00
MO Center= 9.5D-01, 1.4D-01, 1.4D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.001580 7 C s 68 2.399781 3 O s
213 -2.282331 8 C s 217 2.134550 8 C s
409 -2.082117 17 H s 273 1.825427 10 C py
300 1.817556 11 C s 160 -1.788922 6 C px
186 -1.742427 7 C py 156 -1.715041 6 C px
Vector 328 Occ=0.000000D+00 E= 3.485859D+00
MO Center= -2.3D+00, 8.5D-01, -8.5D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.032301 1 C s 126 -4.875528 5 C s
39 -3.661175 2 C s 11 3.606695 1 C px
68 3.132443 3 O s 40 2.898442 2 C px
271 2.512314 10 C s 156 2.343924 6 C px
7 1.851326 1 C px 35 -1.823592 2 C s
Vector 329 Occ=0.000000D+00 E= 3.502504D+00
MO Center= 2.2D-01, 5.7D-01, 1.3D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.171525 5 C s 242 -4.728197 9 C s
213 3.998032 8 C s 68 -2.924804 3 O s
272 2.514957 10 C px 227 -2.170619 8 C dxx
301 -2.048134 11 C px 419 -1.985938 18 H s
155 -1.937975 6 C s 315 -1.941281 11 C dxy
Vector 330 Occ=0.000000D+00 E= 3.505668D+00
MO Center= 3.9D-01, 6.9D-01, 1.6D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.344702 1 C s 155 3.311420 6 C s
39 -2.730780 2 C s 14 1.955706 1 C s
271 -1.902336 10 C s 128 -1.807441 5 C py
11 1.741841 1 C px 126 -1.587004 5 C s
156 -1.560509 6 C px 40 1.362937 2 C px
Vector 331 Occ=0.000000D+00 E= 3.537559D+00
MO Center= -5.6D-01, 4.1D-01, -7.5D-03, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
273 3.236414 10 C py 358 2.810146 13 O s
127 -2.362917 5 C px 217 -2.249057 8 C s
155 -2.064907 6 C s 300 1.954292 11 C s
131 -1.940919 5 C px 160 1.793750 6 C px
159 1.723019 6 C s 213 1.691764 8 C s
Vector 332 Occ=0.000000D+00 E= 3.547602D+00
MO Center= 2.3D-01, 1.0D-01, 1.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.758600 7 C s 242 7.818225 9 C s
155 -7.401018 6 C s 213 -6.602571 8 C s
271 -4.928872 10 C s 304 4.863817 11 C s
300 4.443037 11 C s 272 -3.874132 10 C px
214 3.279324 8 C px 188 -3.191992 7 C s
Vector 333 Occ=0.000000D+00 E= 3.565438D+00
MO Center= -5.4D-01, 7.0D-01, 9.9D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 3.935618 10 C px 126 3.680883 5 C s
300 3.517728 11 C s 127 -3.325778 5 C px
217 3.139511 8 C s 101 -2.491591 4 O s
128 -2.221419 5 C py 155 1.953973 6 C s
159 -1.876553 6 C s 97 -1.791440 4 O s
Vector 334 Occ=0.000000D+00 E= 3.567203D+00
MO Center= 9.8D-01, 4.0D-01, 2.1D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.881693 4 O s 300 -3.591436 11 C s
184 -3.416818 7 C s 273 -3.325173 10 C py
127 3.286963 5 C px 14 3.151621 1 C s
10 2.218436 1 C s 272 -2.204216 10 C px
358 -2.201666 13 O s 101 2.083607 4 O s
Vector 335 Occ=0.000000D+00 E= 3.586217D+00
MO Center= -3.4D-01, 4.9D-01, 3.2D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.812150 4 O s 213 2.022416 8 C s
68 -1.985711 3 O s 217 1.865453 8 C s
39 -1.646975 2 C s 42 -1.625516 2 C pz
300 1.547569 11 C s 379 -1.540401 14 H s
273 1.526612 10 C py 131 1.449952 5 C px
Vector 336 Occ=0.000000D+00 E= 3.592221D+00
MO Center= 1.0D+00, 7.1D-01, 2.1D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.727624 3 O s 97 -2.588388 4 O s
155 2.449305 6 C s 184 -2.257206 7 C s
242 -1.757813 9 C s 101 -1.724331 4 O s
126 1.547698 5 C s 301 -1.529249 11 C px
42 1.512726 2 C pz 272 1.459626 10 C px
Vector 337 Occ=0.000000D+00 E= 3.598702D+00
MO Center= -1.0D+00, 4.4D-01, 5.0D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 2.366985 8 C s 379 2.106535 14 H s
9 -1.763208 1 C pz 271 -1.692429 10 C s
14 1.631157 1 C s 126 -1.610653 5 C s
43 -1.566802 2 C s 184 -1.461320 7 C s
244 -1.392202 9 C py 389 -1.331410 15 H s
Vector 338 Occ=0.000000D+00 E= 3.611802D+00
MO Center= -5.1D-01, 4.3D-01, 8.5D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 4.419948 11 C s 271 -3.646493 10 C s
273 2.698980 10 C py 126 -2.061115 5 C s
43 1.596801 2 C s 389 1.574447 15 H s
170 1.564826 6 C dxy 302 1.560053 11 C py
128 -1.547912 5 C py 14 -1.532198 1 C s
Vector 339 Occ=0.000000D+00 E= 3.619485D+00
MO Center= -5.7D-01, 1.2D-01, 4.6D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.074907 5 C s 300 -3.829961 11 C s
273 -3.284442 10 C py 184 2.435445 7 C s
379 -2.168395 14 H s 409 -2.136666 17 H s
43 -2.105425 2 C s 14 1.824542 1 C s
329 1.810315 12 O s 301 -1.775816 11 C px
Vector 340 Occ=0.000000D+00 E= 3.635050D+00
MO Center= -1.6D+00, 4.8D-01, -2.3D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.354173 4 O s 126 -3.849569 5 C s
272 -3.281218 10 C px 399 2.945228 16 H s
213 2.717487 8 C s 358 2.229558 13 O s
184 -2.155023 7 C s 68 1.951851 3 O s
8 -1.808709 1 C py 12 -1.711651 1 C py
Vector 341 Occ=0.000000D+00 E= 3.638467D+00
MO Center= 5.7D-01, 1.7D-01, 1.1D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -5.167199 9 C s 155 4.763486 6 C s
300 4.393455 11 C s 126 -3.850332 5 C s
273 3.600673 10 C py 272 3.339476 10 C px
358 -2.634348 13 O s 128 -2.228956 5 C py
302 2.201311 11 C py 243 2.179180 9 C px
Vector 342 Occ=0.000000D+00 E= 3.650256D+00
MO Center= 4.4D-01, 4.0D-01, 1.2D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.521556 4 O s 126 3.535288 5 C s
358 -2.716046 13 O s 409 -2.481700 17 H s
151 2.459990 6 C s 155 -2.466613 6 C s
329 2.274568 12 O s 14 -2.153285 1 C s
419 1.997654 18 H s 68 -1.954232 3 O s
Vector 343 Occ=0.000000D+00 E= 3.666064D+00
MO Center= -3.8D-01, 4.8D-01, 1.3D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 5.067094 8 C s 160 -3.516649 6 C px
126 3.491083 5 C s 188 3.142782 7 C s
170 -3.103871 6 C dxy 213 2.982779 8 C s
159 -2.925983 6 C s 184 -2.864466 7 C s
140 -2.376326 5 C dxx 190 2.296373 7 C py
Vector 344 Occ=0.000000D+00 E= 3.694249D+00
MO Center= 7.5D-01, 1.9D-01, 1.0D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 3.826364 10 C s 68 -2.580525 3 O s
155 -2.552605 6 C s 128 2.278544 5 C py
304 -2.016976 11 C s 217 -1.993920 8 C s
159 1.898899 6 C s 184 1.765990 7 C s
244 1.629017 9 C py 302 -1.588397 11 C py
Vector 345 Occ=0.000000D+00 E= 3.722602D+00
MO Center= 6.8D-01, -1.6D-01, 1.3D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -6.129328 7 C s 155 5.646147 6 C s
213 4.973894 8 C s 242 -3.805285 9 C s
273 3.645825 10 C py 127 -3.218347 5 C px
217 3.067105 8 C s 126 -3.014207 5 C s
271 2.806638 10 C s 97 -2.707198 4 O s
Vector 346 Occ=0.000000D+00 E= 3.728298D+00
MO Center= 7.4D-01, 5.1D-01, 2.3D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 10.882643 9 C s 126 10.758832 5 C s
184 10.577483 7 C s 213 -10.595440 8 C s
271 -9.339272 10 C s 155 -9.221207 6 C s
273 -6.889828 10 C py 127 5.121474 5 C px
186 -4.615254 7 C py 214 4.585608 8 C px
Vector 347 Occ=0.000000D+00 E= 3.766006D+00
MO Center= 7.7D-01, 6.9D-02, 1.6D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.491304 9 C s 271 -5.742126 10 C s
213 -3.407777 8 C s 272 -3.126706 10 C px
39 3.042727 2 C s 329 -2.731873 12 O s
300 2.660974 11 C s 199 2.496204 7 C dxy
358 2.321150 13 O s 409 -2.307569 17 H s
Vector 348 Occ=0.000000D+00 E= 3.778868D+00
MO Center= -3.1D-01, 6.8D-01, -5.1D-03, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.187592 2 C s 188 3.516618 7 C s
155 -3.056204 6 C s 217 2.560727 8 C s
160 -2.430845 6 C px 126 2.388393 5 C s
43 2.279622 2 C s 157 2.263922 6 C py
14 -2.234311 1 C s 127 2.178926 5 C px
Vector 349 Occ=0.000000D+00 E= 3.804674D+00
MO Center= 9.7D-01, 3.8D-01, 2.6D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
429 3.238031 19 H s 227 -3.116544 8 C dxx
217 3.099611 8 C s 97 2.995429 4 O s
242 2.874245 9 C s 439 -2.760873 20 H s
213 -2.594632 8 C s 419 -2.429348 18 H s
300 -2.415691 11 C s 170 2.345635 6 C dxy
Vector 350 Occ=0.000000D+00 E= 3.809932D+00
MO Center= -7.7D-01, 4.1D-01, 4.5D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.101657 6 C s 126 -4.398633 5 C s
213 4.404891 8 C s 97 3.400913 4 O s
242 -3.156351 9 C s 184 -3.111867 7 C s
14 -2.715614 1 C s 199 -2.573395 7 C dxy
39 2.501695 2 C s 286 2.505100 10 C dxy
Vector 351 Occ=0.000000D+00 E= 3.822952D+00
MO Center= -1.3D+00, 3.1D-02, -4.2D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -2.722408 10 C s 217 -2.706435 8 C s
329 -2.699329 12 O s 97 2.529785 4 O s
272 -2.274702 10 C px 300 2.227398 11 C s
242 2.153353 9 C s 155 -2.108249 6 C s
302 -2.088623 11 C py 304 2.041687 11 C s
Vector 352 Occ=0.000000D+00 E= 3.828680D+00
MO Center= 5.4D-01, 6.0D-01, 2.3D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 5.570524 5 C px 273 -4.772347 10 C py
271 -3.994191 10 C s 300 -3.971627 11 C s
213 -3.859468 8 C s 101 3.597890 4 O s
217 3.318882 8 C s 242 3.065146 9 C s
184 2.874994 7 C s 159 -2.413873 6 C s
Vector 353 Occ=0.000000D+00 E= 3.846150D+00
MO Center= -1.4D-01, 4.4D-01, 5.6D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 12.665694 9 C s 184 12.366058 7 C s
271 -12.316379 10 C s 213 -12.226553 8 C s
155 -11.100651 6 C s 126 8.994970 5 C s
214 5.731255 8 C px 244 5.230277 9 C py
127 4.911673 5 C px 217 -4.616118 8 C s
Vector 354 Occ=0.000000D+00 E= 3.856065D+00
MO Center= 6.3D-01, 1.7D-01, 1.9D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
429 -4.833360 19 H s 227 4.397266 8 C dxx
199 -4.196238 7 C dxy 122 3.954393 5 C s
257 3.792769 9 C dxy 143 3.539082 5 C dyy
419 3.429937 18 H s 39 -3.167094 2 C s
286 3.093865 10 C dxy 439 2.956889 20 H s
Vector 355 Occ=0.000000D+00 E= 3.912340D+00
MO Center= -2.0D+00, 6.5D-01, -1.7D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 11.398414 5 C s 271 -6.721945 10 C s
97 -4.175577 4 O s 184 3.644534 7 C s
213 -3.589937 8 C s 272 3.575226 10 C px
155 -3.466503 6 C s 128 -2.530807 5 C py
273 -2.439324 10 C py 358 -2.406204 13 O s
Vector 356 Occ=0.000000D+00 E= 3.939654D+00
MO Center= 4.1D-01, 2.7D-02, 1.8D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -15.940111 10 C s 126 14.848151 5 C s
155 -9.912166 6 C s 213 -9.168129 8 C s
184 9.100705 7 C s 242 8.275873 9 C s
273 -6.972720 10 C py 127 6.582483 5 C px
257 -5.072012 9 C dxy 170 4.711499 6 C dxy
Vector 357 Occ=0.000000D+00 E= 3.949415D+00
MO Center= -6.6D-01, -5.9D-01, 2.9D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.402080 5 C s 155 -4.981140 6 C s
184 3.074480 7 C s 271 -3.055351 10 C s
257 -2.779059 9 C dxy 217 2.758681 8 C s
43 -2.507854 2 C s 122 -2.433100 5 C s
68 2.265323 3 O s 429 2.202310 19 H s
Vector 358 Occ=0.000000D+00 E= 3.967514D+00
MO Center= 2.4D+00, 1.1D+00, 3.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 3.945621 10 C s 126 -3.000861 5 C s
155 2.158910 6 C s 242 -2.134837 9 C s
213 1.795484 8 C s 184 -1.770538 7 C s
257 1.234174 9 C dxy 127 -1.063839 5 C px
199 -1.045987 7 C dxy 214 -1.033836 8 C px
Vector 359 Occ=0.000000D+00 E= 3.978713D+00
MO Center= -2.2D+00, 3.4D-01, 1.1D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.498414 5 C s 271 -3.377995 10 C s
97 -2.292383 4 O s 242 2.125425 9 C s
14 1.773569 1 C s 155 -1.625506 6 C s
243 -1.632091 9 C px 184 1.606283 7 C s
213 -1.506216 8 C s 101 -1.252326 4 O s
Vector 360 Occ=0.000000D+00 E= 4.003667D+00
MO Center= 2.0D+00, 9.7D-01, 3.5D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 1.777057 9 C s 271 -1.435011 10 C s
126 1.156978 5 C s 315 1.133465 11 C dxy
272 -1.101180 10 C px 155 -0.981482 6 C s
184 0.916253 7 C s 285 0.826119 10 C dxx
301 0.813149 11 C px 170 0.803730 6 C dxy
Vector 361 Occ=0.000000D+00 E= 4.007131D+00
MO Center= 9.6D-02, -1.2D+00, -3.1D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.290630 9 C s 272 -4.290073 10 C px
155 -3.294191 6 C s 213 -3.265394 8 C s
271 -3.039737 10 C s 184 2.993974 7 C s
301 2.518213 11 C px 243 -2.409541 9 C px
329 -2.295031 12 O s 128 2.248226 5 C py
Vector 362 Occ=0.000000D+00 E= 4.017829D+00
MO Center= 8.2D-01, 9.9D-01, 3.4D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 1.167918 9 C s 272 -1.089957 10 C px
43 1.031758 2 C s 273 0.966649 10 C py
243 -0.923701 9 C px 128 0.866056 5 C py
271 -0.868453 10 C s 141 0.804271 5 C dxy
11 -0.791439 1 C px 126 -0.780986 5 C s
Vector 363 Occ=0.000000D+00 E= 4.030538D+00
MO Center= -1.5D+00, 7.0D-01, -1.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.736307 5 C s 271 -3.485949 10 C s
14 -2.915932 1 C s 273 -2.267174 10 C py
184 2.018589 7 C s 128 -1.823461 5 C py
155 -1.830061 6 C s 127 1.739417 5 C px
242 1.745336 9 C s 11 1.710796 1 C px
Vector 364 Occ=0.000000D+00 E= 4.043757D+00
MO Center= 1.6D+00, 8.4D-01, 2.7D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.393767 1 C s 43 -1.738460 2 C s
217 1.324576 8 C s 242 -1.217637 9 C s
131 1.110899 5 C px 160 -1.041000 6 C px
184 -1.009830 7 C s 213 0.989471 8 C s
170 0.972816 6 C dxy 155 0.910793 6 C s
Vector 365 Occ=0.000000D+00 E= 4.051701D+00
MO Center= 4.6D-01, 2.2D-01, 1.7D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 4.405838 11 C s 273 4.362528 10 C py
126 -3.887434 5 C s 14 -3.494044 1 C s
128 3.333566 5 C py 43 3.190718 2 C s
141 3.188653 5 C dxy 170 -3.150547 6 C dxy
127 -2.552305 5 C px 285 -2.529009 10 C dxx
Vector 366 Occ=0.000000D+00 E= 4.095771D+00
MO Center= 9.4D-01, 1.3D-01, 1.6D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 9.381289 10 C s 242 -7.025074 9 C s
126 -6.931828 5 C s 213 6.406970 8 C s
227 -5.533696 8 C dxx 429 5.327398 19 H s
257 -3.572078 9 C dxy 439 -3.357774 20 H s
209 -3.289603 8 C s 259 2.910821 9 C dyy
Vector 367 Occ=0.000000D+00 E= 4.118989D+00
MO Center= -9.4D-01, 9.3D-01, 2.7D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.058439 7 C s 271 -4.783713 10 C s
419 4.062553 18 H s 14 3.878223 1 C s
213 -3.507240 8 C s 242 3.308520 9 C s
97 -3.255317 4 O s 201 -3.203473 7 C dyy
199 -3.116320 7 C dxy 180 -3.098229 7 C s
Vector 368 Occ=0.000000D+00 E= 4.124606D+00
MO Center= -2.7D+00, 7.0D-01, -1.7D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.938084 5 C s 419 -2.205034 18 H s
199 2.142088 7 C dxy 272 2.060816 10 C px
273 -2.032674 10 C py 450 -2.030417 21 H s
242 -1.989058 9 C s 128 -1.974437 5 C py
97 1.874593 4 O s 184 -1.736412 7 C s
Vector 369 Occ=0.000000D+00 E= 4.138060D+00
MO Center= -1.5D+00, 7.9D-01, -1.4D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -9.273962 10 C s 126 8.689106 5 C s
184 7.190281 7 C s 155 -6.317254 6 C s
213 -6.227285 8 C s 242 5.022370 9 C s
14 -2.863863 1 C s 188 2.826065 7 C s
419 2.774757 18 H s 127 2.701766 5 C px
Vector 370 Occ=0.000000D+00 E= 4.149019D+00
MO Center= 1.4D+00, 3.9D-01, 2.4D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.578828 7 C s 126 4.826112 5 C s
213 -4.464806 8 C s 257 -4.059972 9 C dxy
439 -3.680633 20 H s 141 3.147709 5 C dxy
180 -3.103137 7 C s 286 -2.996048 10 C dxy
419 2.993214 18 H s 209 2.821022 8 C s
Vector 371 Occ=0.000000D+00 E= 4.155021D+00
MO Center= -2.5D+00, 4.7D-01, 1.7D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.246471 4 O s 242 -3.440902 9 C s
184 -3.343131 7 C s 271 2.505630 10 C s
419 -2.513658 18 H s 155 2.476566 6 C s
199 2.318555 7 C dxy 213 2.220282 8 C s
201 2.067206 7 C dyy 170 1.951585 6 C dxy
Vector 372 Occ=0.000000D+00 E= 4.172136D+00
MO Center= 1.7D+00, 8.0D-01, 3.4D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 5.406842 9 C s 409 4.972555 17 H s
213 -4.899572 8 C s 155 4.430387 6 C s
439 4.256969 20 H s 259 -3.321687 9 C dyy
170 3.267722 6 C dxy 209 3.100006 8 C s
127 -3.023296 5 C px 429 -2.939529 19 H s
Vector 373 Occ=0.000000D+00 E= 4.195324D+00
MO Center= 5.8D-01, 2.9D-01, 2.8D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 9.437014 6 C s 184 -8.103047 7 C s
213 7.018851 8 C s 242 -4.503828 9 C s
300 4.005302 11 C s 288 3.513382 10 C dyy
286 3.166187 10 C dxy 126 -3.106095 5 C s
214 -2.966260 8 C px 128 -2.852670 5 C py
Vector 374 Occ=0.000000D+00 E= 4.229767D+00
MO Center= 8.8D-01, 6.5D-01, 3.3D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 10.183528 6 C s 242 -9.470704 9 C s
184 -8.952021 7 C s 213 8.571147 8 C s
126 -6.611517 5 C s 151 -4.818664 6 C s
271 4.705368 10 C s 238 4.413815 9 C s
180 4.204872 7 C s 169 -3.731733 6 C dxx
Vector 375 Occ=0.000000D+00 E= 4.260870D+00
MO Center= 2.7D-01, -2.9D-01, 2.3D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 4.404840 8 C s 184 -3.957825 7 C s
170 -3.585517 6 C dxy 199 -3.315755 7 C dxy
217 -3.314148 8 C s 68 -2.883645 3 O s
271 -2.844001 10 C s 159 2.674513 6 C s
450 2.432589 21 H s 230 -2.176439 8 C dyy
Vector 376 Occ=0.000000D+00 E= 4.269681D+00
MO Center= 1.7D+00, 8.8D-01, 3.5D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -3.164520 8 C s 244 3.007641 9 C py
126 2.939981 5 C s 184 -2.367458 7 C s
257 -2.373588 9 C dxy 156 2.209927 6 C px
215 2.116032 8 C py 155 -2.043984 6 C s
243 1.987637 9 C px 273 -1.852733 10 C py
Vector 377 Occ=0.000000D+00 E= 4.273336D+00
MO Center= -2.1D+00, 1.6D-01, 2.3D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 2.640391 10 C s 242 -2.364049 9 C s
39 2.189675 2 C s 68 -2.023433 3 O s
217 -1.894583 8 C s 409 1.871817 17 H s
273 1.755451 10 C py 127 -1.698145 5 C px
10 -1.653293 1 C s 302 1.632315 11 C py
Vector 378 Occ=0.000000D+00 E= 4.300262D+00
MO Center= 1.2D+00, 3.6D-01, 2.7D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 4.404431 10 C s 156 3.945154 6 C px
126 -3.584586 5 C s 185 3.491141 7 C px
155 3.347554 6 C s 184 -2.773016 7 C s
217 2.694349 8 C s 122 2.668165 5 C s
128 2.646291 5 C py 329 -2.453643 12 O s
Vector 379 Occ=0.000000D+00 E= 4.339571D+00
MO Center= 1.5D+00, 6.5D-01, 3.1D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 4.926660 8 C py 126 4.269927 5 C s
185 -4.076422 7 C px 243 3.953334 9 C px
300 -3.908840 11 C s 140 3.886708 5 C dxx
159 3.710890 6 C s 217 -3.558509 8 C s
288 -3.576102 10 C dyy 304 -3.507867 11 C s
Vector 380 Occ=0.000000D+00 E= 4.403369D+00
MO Center= 3.9D-01, -2.0D-01, 3.4D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 5.338533 5 C py 156 4.628298 6 C px
215 -4.457967 8 C py 213 4.349308 8 C s
185 4.314096 7 C px 242 -4.134299 9 C s
244 -3.667005 9 C py 273 3.621885 10 C py
272 -3.412238 10 C px 243 -3.083230 9 C px
Vector 381 Occ=0.000000D+00 E= 4.409319D+00
MO Center= -4.2D-02, -3.0D-01, 3.6D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 4.885068 10 C px 128 -4.055309 5 C py
185 -3.751989 7 C px 215 3.602357 8 C py
156 -3.469579 6 C px 243 3.475431 9 C px
409 -2.828912 17 H s 126 -2.394181 5 C s
244 2.358528 9 C py 180 -2.314951 7 C s
Vector 382 Occ=0.000000D+00 E= 4.443999D+00
MO Center= 1.5D+00, 4.2D-01, 3.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.211540 5 C s 217 -6.058117 8 C s
429 -6.010929 19 H s 128 -5.905934 5 C py
272 5.601891 10 C px 227 5.452545 8 C dxx
439 4.520577 20 H s 159 4.401761 6 C s
257 3.792169 9 C dxy 243 3.426670 9 C px
Vector 383 Occ=0.000000D+00 E= 4.576571D+00
MO Center= 1.2D+00, -3.0D-01, 1.6D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
439 4.940513 20 H s 170 4.781992 6 C dxy
199 3.940893 7 C dxy 300 3.537510 11 C s
184 3.166930 7 C s 419 -2.987129 18 H s
259 -2.968233 9 C dyy 409 2.663431 17 H s
217 -2.645899 8 C s 242 -2.426030 9 C s
Vector 384 Occ=0.000000D+00 E= 4.628374D+00
MO Center= 1.4D+00, 4.9D-01, 3.0D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.777426 5 C s 271 -10.093546 10 C s
242 8.397125 9 C s 213 -7.628784 8 C s
143 -7.499047 5 C dyy 286 -7.182898 10 C dxy
155 -6.923555 6 C s 151 6.593442 6 C s
209 6.332624 8 C s 122 -6.106918 5 C s
Vector 385 Occ=0.000000D+00 E= 4.690036D+00
MO Center= -3.0D+00, 7.6D-01, -1.7D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.558339 1 C s 43 -4.700869 2 C s
39 2.097065 2 C s 6 1.869487 1 C s
44 1.722130 2 C px 36 1.625334 2 C px
10 -1.574603 1 C s 7 1.546987 1 C px
24 1.464281 1 C dxx 53 -1.444080 2 C dxx
Vector 386 Occ=0.000000D+00 E= 4.729282D+00
MO Center= 2.3D+00, 8.2D-01, 3.2D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -4.480184 10 C s 184 4.341521 7 C s
242 3.866814 9 C s 155 -2.854009 6 C s
286 -2.849002 10 C dxy 217 2.593319 8 C s
131 2.490483 5 C px 429 -2.424110 19 H s
126 2.386829 5 C s 300 -2.055731 11 C s
Vector 387 Occ=0.000000D+00 E= 4.788030D+00
MO Center= 1.2D+00, 7.2D-01, 3.6D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.437553 6 C s 242 -3.570390 9 C s
170 -3.224010 6 C dxy 409 -3.096000 17 H s
257 2.596770 9 C dxy 272 2.054060 10 C px
127 -1.961334 5 C px 439 1.941433 20 H s
126 1.815298 5 C s 160 -1.741454 6 C px
Vector 388 Occ=0.000000D+00 E= 4.996775D+00
MO Center= 1.4D+00, 1.7D-01, 2.4D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.243115 5 C s 101 -1.920894 4 O s
271 1.886045 10 C s 14 -1.874910 1 C s
122 -1.738469 5 C s 304 1.741984 11 C s
300 1.696428 11 C s 429 1.664123 19 H s
239 -1.649359 9 C px 277 1.644753 10 C py
Vector 389 Occ=0.000000D+00 E= 5.046157D+00
MO Center= -3.2D+00, 4.9D-01, -1.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 1.183534 5 C py 8 -0.976328 1 C py
272 -0.979084 10 C px 271 0.956585 10 C s
393 -0.862559 15 H py 9 -0.841811 1 C pz
389 -0.834582 15 H s 155 -0.789213 6 C s
384 -0.750460 14 H pz 390 0.684829 15 H s
Vector 390 Occ=0.000000D+00 E= 5.080096D+00
MO Center= -8.9D-01, -2.1D+00, 1.2D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
357 1.425041 13 O pz 353 -1.144192 13 O pz
217 1.089030 8 C s 361 -1.054931 13 O pz
126 -0.826009 5 C s 188 0.774730 7 C s
304 -0.730722 11 C s 14 -0.683725 1 C s
273 0.651869 10 C py 365 0.643104 13 O pz
Vector 391 Occ=0.000000D+00 E= 5.108225D+00
MO Center= -2.5D-01, 4.9D-01, -1.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.691453 2 C s 14 -1.493217 1 C s
286 -1.288053 10 C dxy 126 1.174762 5 C s
124 1.073150 5 C py 182 1.045496 7 C py
184 0.968695 7 C s 180 -0.946720 7 C s
228 -0.923163 8 C dxy 201 -0.908802 7 C dyy
Vector 392 Occ=0.000000D+00 E= 5.118308D+00
MO Center= -1.4D+00, 1.0D+00, -3.0D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.194425 1 C s 43 -2.059967 2 C s
126 -1.262548 5 C s 44 1.190899 2 C px
39 1.087317 2 C s 124 1.011172 5 C py
131 -1.008590 5 C px 188 -1.000429 7 C s
153 0.890815 6 C py 182 0.868338 7 C py
Vector 393 Occ=0.000000D+00 E= 5.122494D+00
MO Center= 3.9D-01, -1.5D+00, -3.8D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.871358 5 C s 217 1.599566 8 C s
188 1.558709 7 C s 304 -1.507780 11 C s
160 -1.401973 6 C px 131 1.369541 5 C px
248 -1.309211 9 C py 328 -1.188275 12 O pz
132 -0.965706 5 C py 130 -0.952666 5 C s
Vector 394 Occ=0.000000D+00 E= 5.132447D+00
MO Center= 1.8D+00, 3.3D-01, 2.1D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 1.825280 6 C px 300 1.623670 11 C s
248 1.506613 9 C py 151 -1.489050 6 C s
217 -1.452091 8 C s 155 1.419697 6 C s
188 -1.423753 7 C s 180 1.352546 7 C s
169 -1.285962 6 C dxx 170 1.281350 6 C dxy
Vector 395 Occ=0.000000D+00 E= 5.143131D+00
MO Center= -1.1D+00, 1.2D+00, -6.4D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 0.969892 4 O s 156 -0.964151 6 C px
127 0.926262 5 C px 66 0.912189 3 O py
67 0.877218 3 O pz 184 0.844129 7 C s
209 -0.847601 8 C s 141 -0.790908 5 C dxy
101 0.781887 4 O s 39 -0.744799 2 C s
Vector 396 Occ=0.000000D+00 E= 5.242951D+00
MO Center= 1.5D+00, 8.2D-01, 3.6D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 4.905328 8 C dxx 201 -4.131920 7 C dyy
257 3.788247 9 C dxy 429 -3.724743 19 H s
419 3.652105 18 H s 273 3.224482 10 C py
180 -2.895351 7 C s 209 2.893244 8 C s
170 -2.875063 6 C dxy 199 -2.744149 7 C dxy
Vector 397 Occ=0.000000D+00 E= 5.257752D+00
MO Center= 4.4D-01, 6.0D-01, 3.4D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 4.110042 5 C py 272 -3.906499 10 C px
155 -3.226635 6 C s 199 3.192799 7 C dxy
227 -2.771204 8 C dxx 101 2.534161 4 O s
170 2.411845 6 C dxy 188 2.406675 7 C s
429 2.321529 19 H s 304 -2.276859 11 C s
Vector 398 Occ=0.000000D+00 E= 5.341915D+00
MO Center= -4.2D-01, 8.0D-01, -4.6D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.454709 1 C s 217 3.049451 8 C s
101 2.907019 4 O s 43 -2.798643 2 C s
40 -2.421326 2 C px 159 -2.191028 6 C s
39 -2.061871 2 C s 44 1.960386 2 C px
141 1.800413 5 C dxy 10 -1.647460 1 C s
Vector 399 Occ=0.000000D+00 E= 5.371775D+00
MO Center= -2.3D-01, 4.4D-01, -3.1D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.429876 1 C s 128 -3.401167 5 C py
43 -2.834115 2 C s 272 2.744483 10 C px
155 2.171258 6 C s 44 1.897929 2 C px
271 -1.753208 10 C s 141 -1.706545 5 C dxy
157 -1.692903 6 C py 228 -1.635384 8 C dxy
Vector 400 Occ=0.000000D+00 E= 5.431220D+00
MO Center= 8.1D-01, -1.7D+00, -1.9D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 3.588823 10 C dxy 273 -2.885515 10 C py
141 -2.750646 5 C dxy 124 -2.169556 5 C py
302 -1.860373 11 C py 358 -1.761029 13 O s
288 -1.680711 10 C dyy 128 -1.620382 5 C py
127 1.556681 5 C px 301 -1.525413 11 C px
Vector 401 Occ=0.000000D+00 E= 5.641242D+00
MO Center= -1.3D+00, 5.3D-01, 1.6D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
273 3.319668 10 C py 271 2.933942 10 C s
217 2.536930 8 C s 140 -2.505532 5 C dxx
170 -2.369323 6 C dxy 127 -2.316035 5 C px
300 2.260782 11 C s 39 2.238624 2 C s
128 2.184866 5 C py 43 -1.985886 2 C s
Vector 402 Occ=0.000000D+00 E= 5.772006D+00
MO Center= -6.5D-01, -2.0D+00, 1.3D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 3.516380 10 C s 126 -2.949613 5 C s
272 -2.310247 10 C px 285 -2.270994 10 C dxx
300 -1.899642 11 C s 362 1.817633 13 O s
329 -1.733341 12 O s 128 1.678215 5 C py
302 -1.646500 11 C py 356 -1.636084 13 O py
Vector 403 Occ=0.000000D+00 E= 5.952895D+00
MO Center= -9.8D-01, 3.9D-01, 2.8D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.679182 6 C s 271 4.507588 10 C s
127 -4.212658 5 C px 242 -3.785193 9 C s
184 -3.072213 7 C s 126 -2.957194 5 C s
272 2.873415 10 C px 273 2.413697 10 C py
170 -2.250664 6 C dxy 213 2.069151 8 C s
Vector 404 Occ=0.000000D+00 E= 6.131960D+00
MO Center= -3.0D-01, -2.1D+00, 1.6D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 3.438951 10 C dxy 155 2.607020 6 C s
242 -2.012896 9 C s 257 1.929470 9 C dxy
143 1.858069 5 C dyy 298 -1.739988 11 C py
126 -1.630403 5 C s 128 -1.602555 5 C py
184 -1.565683 7 C s 272 1.457720 10 C px
Vector 405 Occ=0.000000D+00 E= 6.327379D+00
MO Center= -1.6D+00, 1.5D+00, -8.7D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 2.321140 2 C s 155 -2.306292 6 C s
38 -1.994297 2 C pz 39 -1.980276 2 C s
37 1.842836 2 C py 67 -1.593613 3 O pz
66 1.512084 3 O py 126 1.486174 5 C s
184 1.413397 7 C s 57 -1.380254 2 C dyz
Vector 406 Occ=0.000000D+00 E= 6.469112D+00
MO Center= 4.6D-01, -2.6D+00, -2.6D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 2.696174 9 C s 315 2.460509 11 C dxy
297 -2.174951 11 C px 285 1.900424 10 C dxx
298 1.826186 11 C py 317 -1.818282 11 C dyy
296 -1.603303 11 C s 238 -1.586521 9 C s
327 1.563011 12 O py 329 1.486549 12 O s
Vector 407 Occ=0.000000D+00 E= 6.824460D+00
MO Center= 6.1D-01, -2.7D+00, -3.8D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.354786 5 C s 339 -1.273060 12 O dxz
341 -1.002142 12 O dyz 272 0.772691 10 C px
273 -0.773450 10 C py 368 -0.762625 13 O dxz
345 0.637031 12 O dxz 155 -0.610796 6 C s
347 0.510650 12 O dyz 301 -0.453709 11 C px
Vector 408 Occ=0.000000D+00 E= 6.836544D+00
MO Center= -1.5D+00, 1.5D+00, -1.0D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 1.311686 3 O dxy 156 -1.257517 6 C px
78 1.114580 3 O dxz 97 1.007333 4 O s
128 -0.843846 5 C py 126 -0.786349 5 C s
83 -0.695719 3 O dxy 184 0.628736 7 C s
143 -0.604281 5 C dyy 185 -0.606762 7 C px
Vector 409 Occ=0.000000D+00 E= 6.902101D+00
MO Center= -1.5D+00, 1.6D+00, -1.1D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 1.433874 5 C px 101 1.291744 4 O s
97 1.238734 4 O s 155 -1.052596 6 C s
273 -1.016970 10 C py 39 -0.980963 2 C s
184 0.970465 7 C s 80 0.912524 3 O dyz
271 -0.858707 10 C s 76 -0.833236 3 O dxx
Vector 410 Occ=0.000000D+00 E= 6.915658D+00
MO Center= -5.5D-01, -2.3D+00, 1.1D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
370 1.524974 13 O dyz 217 1.325907 8 C s
272 -1.301828 10 C px 128 1.183723 5 C py
97 1.172107 4 O s 155 -1.155679 6 C s
242 1.029135 9 C s 376 -0.933174 13 O dyz
160 -0.800744 6 C px 159 -0.719699 6 C s
Vector 411 Occ=0.000000D+00 E= 6.947023D+00
MO Center= 8.7D-01, -2.7D+00, -4.8D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.509064 5 C s 301 -1.282427 11 C px
273 -1.244095 10 C py 358 -1.210462 13 O s
338 1.104101 12 O dxy 315 1.062087 11 C dxy
127 1.023517 5 C px 329 1.003056 12 O s
362 -0.954959 13 O s 271 -0.867972 10 C s
Vector 412 Occ=0.000000D+00 E= 7.019996D+00
MO Center= -1.3D+00, 5.2D-01, -4.7D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 1.754763 5 C py 155 -1.414819 6 C s
272 -1.365970 10 C px 271 1.329659 10 C s
141 -1.008573 5 C dxy 242 0.919476 9 C s
273 0.807752 10 C py 170 -0.785030 6 C dxy
107 0.774649 4 O dxz 368 0.649062 13 O dxz
Vector 413 Occ=0.000000D+00 E= 7.027975D+00
MO Center= -6.8D-01, -1.6D+00, -1.3D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 1.300582 13 O dxz 155 1.148909 6 C s
374 -0.927412 13 O dxz 271 -0.887620 10 C s
170 0.855492 6 C dxy 128 -0.803261 5 C py
43 0.693558 2 C s 286 -0.649309 10 C dxy
339 -0.587555 12 O dxz 141 0.576767 5 C dxy
Vector 414 Occ=0.000000D+00 E= 7.068968D+00
MO Center= -1.2D+00, 4.9D-01, 7.1D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.744463 4 O s 217 1.455571 8 C s
155 -1.374176 6 C s 109 1.327662 4 O dyz
122 -1.132009 5 C s 126 1.128180 5 C s
115 -1.000756 4 O dyz 140 -0.983284 5 C dxx
160 -0.834504 6 C px 128 0.828133 5 C py
Vector 415 Occ=0.000000D+00 E= 7.122273D+00
MO Center= -1.5D-01, -1.4D+00, -2.1D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 1.069891 11 C dxy 126 0.880523 5 C s
341 -0.811351 12 O dyz 286 0.797297 10 C dxy
170 -0.694811 6 C dxy 347 0.657110 12 O dyz
339 0.624301 12 O dxz 43 -0.601255 2 C s
128 -0.557441 5 C py 140 -0.528057 5 C dxx
Vector 416 Occ=0.000000D+00 E= 7.132350D+00
MO Center= -4.9D-01, -8.4D-01, -2.7D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 1.172514 10 C dxy 170 -1.033930 6 C dxy
341 0.850084 12 O dyz 257 0.836208 9 C dxy
143 0.731393 5 C dyy 199 -0.671706 7 C dxy
107 0.650164 4 O dxz 347 -0.640887 12 O dyz
409 -0.623979 17 H s 140 -0.577556 5 C dxx
Vector 417 Occ=0.000000D+00 E= 7.199489D+00
MO Center= -1.1D+00, 4.1D-02, 1.5D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 1.277572 5 C dxy 286 1.231236 10 C dxy
107 -1.132268 4 O dxz 106 -1.029641 4 O dxy
113 0.977844 4 O dxz 97 0.937565 4 O s
257 0.939786 9 C dxy 112 0.913110 4 O dxy
128 -0.816308 5 C py 155 0.817464 6 C s
Vector 418 Occ=0.000000D+00 E= 7.280544D+00
MO Center= -4.1D-01, -2.0D+00, -1.0D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 4.614241 13 O s 329 -2.985998 12 O s
301 2.967010 11 C px 272 -2.133847 10 C px
126 -2.067859 5 C s 333 -1.546515 12 O s
68 1.498506 3 O s 302 -1.468547 11 C py
242 1.413240 9 C s 362 1.416789 13 O s
Vector 419 Occ=0.000000D+00 E= 7.295485D+00
MO Center= -1.3D+00, 1.0D+00, -7.8D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.411207 3 O s 39 2.025665 2 C s
42 1.997567 2 C pz 101 -1.922787 4 O s
41 -1.831284 2 C py 56 -1.425484 2 C dyy
58 -1.358610 2 C dzz 300 1.314809 11 C s
69 -1.237999 3 O px 71 1.213288 3 O pz
Vector 420 Occ=0.000000D+00 E= 7.329357D+00
MO Center= 1.3D-01, -1.6D+00, -5.0D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.706279 3 O s 329 2.417435 12 O s
317 -2.159391 11 C dyy 286 1.928639 10 C dxy
97 1.709577 4 O s 242 1.584640 9 C s
271 -1.392712 10 C s 330 -1.270686 12 O px
155 -1.246405 6 C s 257 1.204386 9 C dxy
Vector 421 Occ=0.000000D+00 E= 7.367877D+00
MO Center= -7.1D-01, -1.8D-01, -5.7D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.968921 3 O s 97 2.747463 4 O s
53 -1.904723 2 C dxx 358 1.722900 13 O s
10 -1.643966 1 C s 39 1.314135 2 C s
35 -1.285531 2 C s 71 1.130559 3 O pz
86 -1.129499 3 O dyz 127 1.086423 5 C px
Vector 422 Occ=0.000000D+00 E= 7.390531D+00
MO Center= -1.3D-01, -1.9D+00, -2.4D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 4.348002 13 O s 329 3.854579 12 O s
314 -2.511899 11 C dxx 126 2.464396 5 C s
68 -2.097220 3 O s 242 2.007994 9 C s
296 -1.906877 11 C s 317 -1.777417 11 C dyy
331 1.702803 12 O py 273 -1.655356 10 C py
Vector 423 Occ=0.000000D+00 E= 7.468331D+00
MO Center= -1.1D+00, -4.2D-01, 1.6D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.031316 5 C s 97 2.068029 4 O s
14 -2.052087 1 C s 271 -1.835174 10 C s
155 -1.774012 6 C s 43 1.711401 2 C s
329 1.603776 12 O s 213 -1.571073 8 C s
304 1.444093 11 C s 35 -1.337305 2 C s
Vector 424 Occ=0.000000D+00 E= 7.492121D+00
MO Center= -9.1D-01, -1.0D+00, 1.1D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 2.206535 12 O s 217 1.959613 8 C s
300 1.842737 11 C s 159 -1.804845 6 C s
43 -1.697866 2 C s 141 1.701219 5 C dxy
126 1.669438 5 C s 14 1.558519 1 C s
304 1.548350 11 C s 314 -1.512205 11 C dxx
Vector 425 Occ=0.000000D+00 E= 7.582769D+00
MO Center= -1.0D+00, -5.8D-01, 2.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.899687 4 O s 155 -2.499251 6 C s
127 2.451198 5 C px 98 2.332322 4 O px
122 -1.976517 5 C s 242 1.587922 9 C s
271 -1.567950 10 C s 272 -1.431044 10 C px
143 -1.280571 5 C dyy 140 -1.254096 5 C dxx
Vector 426 Occ=0.000000D+00 E= 7.649996D+00
MO Center= -9.0D-01, -1.2D+00, 2.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
273 -2.363172 10 C py 97 2.278878 4 O s
127 2.077900 5 C px 358 2.021705 13 O s
98 1.884973 4 O px 449 -1.868547 21 H s
126 1.706339 5 C s 140 -1.712295 5 C dxx
122 -1.607133 5 C s 373 -1.406522 13 O dxy
Vector 427 Occ=0.000000D+00 E= 8.613396D+00
MO Center= 1.8D+00, 7.1D-01, 3.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 3.548233 8 C s 126 3.441019 5 C s
180 3.325315 7 C s 238 3.065198 9 C s
151 3.039355 6 C s 14 2.765202 1 C s
184 2.583297 7 C s 267 2.476766 10 C s
43 -2.441005 2 C s 242 2.086351 9 C s
Vector 428 Occ=0.000000D+00 E= 8.742577D+00
MO Center= 1.5D+00, 4.5D-01, 2.9D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 -3.751514 9 C s 151 3.680791 6 C s
267 -3.594407 10 C s 180 3.049158 7 C s
271 -2.696937 10 C s 184 2.630987 7 C s
155 2.462509 6 C s 242 -2.268902 9 C s
284 1.686638 10 C dzz 255 1.655495 9 C dzz
Vector 429 Occ=0.000000D+00 E= 8.752070D+00
MO Center= 1.2D+00, 5.2D-01, 3.2D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.108354 5 C s 122 3.647848 5 C s
209 -3.526901 8 C s 213 -3.092320 8 C s
267 2.971662 10 C s 151 2.473917 6 C s
140 -2.432232 5 C dxx 134 -2.036537 5 C dxx
139 -2.043607 5 C dzz 137 -2.007105 5 C dyy
Vector 430 Occ=0.000000D+00 E= 8.823491D+00
MO Center= -3.1D+00, 8.4D-01, -2.1D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.109177 1 C s 6 5.980750 1 C s
39 4.123822 2 C s 14 3.506410 1 C s
43 -3.323033 2 C s 18 -2.826692 1 C dxx
21 -2.824917 1 C dyy 23 -2.823350 1 C dzz
35 2.701713 2 C s 27 -2.182341 1 C dyy
Vector 431 Occ=0.000000D+00 E= 8.897894D+00
MO Center= -1.3D+00, -7.9D-02, -2.8D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.694937 2 C s 10 -4.595851 1 C s
300 -4.440827 11 C s 35 3.810773 2 C s
296 -3.460130 11 C s 50 -2.187008 2 C dyy
52 -2.191196 2 C dzz 56 -2.175157 2 C dyy
58 -2.182713 2 C dzz 47 -2.134769 2 C dxx
Vector 432 Occ=0.000000D+00 E= 8.906055D+00
MO Center= -5.8D-01, -7.8D-01, -1.9D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 6.503479 11 C s 39 6.091062 2 C s
296 4.334559 11 C s 10 -3.663846 1 C s
35 2.795813 2 C s 304 2.568986 11 C s
308 -2.352104 11 C dxx 311 -2.355070 11 C dyy
313 -2.344905 11 C dzz 314 -2.331934 11 C dxx
Vector 433 Occ=0.000000D+00 E= 8.977206D+00
MO Center= 1.5D+00, 6.9D-01, 3.4D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.810260 7 C s 271 5.334139 10 C s
155 -4.622084 6 C s 242 -4.206832 9 C s
188 -3.537772 7 C s 304 3.459587 11 C s
180 3.330120 7 C s 151 -2.736195 6 C s
267 2.670865 10 C s 300 -2.567224 11 C s
Vector 434 Occ=0.000000D+00 E= 8.994645D+00
MO Center= 1.6D+00, 4.9D-01, 2.9D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.139114 5 C s 213 5.646760 8 C s
155 -4.355025 6 C s 217 -4.337493 8 C s
159 3.662495 6 C s 242 -3.342251 9 C s
209 3.283258 8 C s 271 -2.719972 10 C s
122 2.526178 5 C s 140 -2.363256 5 C dxx
Vector 435 Occ=0.000000D+00 E= 9.105414D+00
MO Center= 1.5D+00, 3.7D-01, 2.8D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.175283 5 C s 271 -8.171513 10 C s
242 7.010209 9 C s 155 -6.600812 6 C s
213 -6.255442 8 C s 184 6.007934 7 C s
300 2.927927 11 C s 238 2.342959 9 C s
209 -2.144692 8 C s 217 2.064100 8 C s
Vector 436 Occ=0.000000D+00 E= 1.773281D+01
MO Center= -1.3D-01, -2.4D+00, -1.6D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
354 5.861287 13 O s 325 4.972611 12 O s
358 4.342549 13 O s 329 3.906081 12 O s
217 2.860969 8 C s 366 -2.488250 13 O dxx
369 -2.490473 13 O dyy 371 -2.499448 13 O dzz
337 -2.103763 12 O dxx 340 -2.108501 12 O dyy
Vector 437 Occ=0.000000D+00 E= 1.785945D+01
MO Center= -1.5D+00, 1.6D+00, -1.1D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 7.213031 3 O s 68 6.847900 3 O s
76 -3.158097 3 O dxx 79 -3.163027 3 O dyy
81 -3.163575 3 O dzz 82 -2.710877 3 O dxx
217 -2.718783 8 C s 85 -2.666288 3 O dyy
87 -2.659349 3 O dzz 72 -2.457040 3 O s
Vector 438 Occ=0.000000D+00 E= 1.798107D+01
MO Center= 1.1D-01, -2.3D+00, -2.1D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 6.104723 12 O s 325 5.447247 12 O s
358 -4.877498 13 O s 354 -4.368158 13 O s
126 2.818436 5 C s 337 -2.433400 12 O dxx
340 -2.441568 12 O dyy 342 -2.438439 12 O dzz
97 2.341420 4 O s 93 2.153651 4 O s
Vector 439 Occ=0.000000D+00 E= 1.801776D+01
MO Center= -1.1D+00, 8.3D-02, 3.3D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.596301 4 O s 93 6.778474 4 O s
108 -3.097228 4 O dyy 105 -3.074874 4 O dxx
110 -3.088687 4 O dzz 111 -2.900423 4 O dxx
116 -2.810774 4 O dzz 114 -2.796005 4 O dyy
127 2.399727 5 C px 68 -2.302301 3 O s
Vector 440 Occ=0.000000D+00 E= 3.482673D+01
MO Center= 1.8D+00, 6.3D-01, 3.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.079158 5 C s 242 3.267175 9 C s
209 3.228591 8 C s 14 3.185646 1 C s
184 3.144491 7 C s 151 2.860577 6 C s
238 2.711585 9 C s 180 2.681867 7 C s
43 -2.483039 2 C s 267 2.171126 10 C s
Vector 441 Occ=0.000000D+00 E= 3.534978D+01
MO Center= -3.1D+00, 8.1D-01, -1.6D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.623511 1 C s 6 5.636601 1 C s
14 4.421494 1 C s 43 -4.199904 2 C s
2 -4.152307 1 C s 39 3.965855 2 C s
18 -2.541588 1 C dxx 21 -2.530732 1 C dyy
23 -2.528608 1 C dzz 24 -2.482162 1 C dxx
Vector 442 Occ=0.000000D+00 E= 3.582648D+01
MO Center= 1.5D+00, 9.3D-02, 2.2D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 7.025782 11 C s 184 -5.796550 7 C s
242 4.333740 9 C s 271 -4.271330 10 C s
180 -4.004067 7 C s 176 3.124508 7 C s
296 2.824465 11 C s 43 2.714967 2 C s
292 -2.712816 11 C s 14 -2.557166 1 C s
Vector 443 Occ=0.000000D+00 E= 3.588938D+01
MO Center= -2.0D+00, 1.0D+00, -3.2D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.600229 2 C s 10 -5.964996 1 C s
35 4.233658 2 C s 31 -4.169417 2 C s
53 -3.361948 2 C dxx 56 -3.305483 2 C dyy
58 -3.236055 2 C dzz 50 -2.565816 2 C dyy
52 -2.563555 2 C dzz 47 -2.528591 2 C dxx
Vector 444 Occ=0.000000D+00 E= 3.596728D+01
MO Center= 1.7D+00, 9.7D-01, 3.9D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.183335 6 C s 213 -5.381903 8 C s
217 4.893588 8 C s 242 4.499597 9 C s
151 3.638685 6 C s 209 -3.251071 8 C s
147 -3.154559 6 C s 160 -2.876449 6 C px
172 -2.731331 6 C dyy 205 2.684366 8 C s
Vector 445 Occ=0.000000D+00 E= 3.615057D+01
MO Center= 1.3D+00, -4.7D-01, 1.1D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.724885 8 C s 304 -5.328611 11 C s
188 4.779721 7 C s 184 -4.151582 7 C s
267 -3.929711 10 C s 271 -3.851466 10 C s
300 -3.772467 11 C s 296 -3.568817 11 C s
209 3.151404 8 C s 159 3.043477 6 C s
Vector 446 Occ=0.000000D+00 E= 3.630289D+01
MO Center= 1.2D+00, -4.7D-01, 1.2D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 5.031243 10 C s 300 -4.596149 11 C s
238 4.537480 9 C s 126 -4.240601 5 C s
151 -3.440718 6 C s 234 -2.814739 9 C s
285 -2.376938 10 C dxx 127 -2.315939 5 C px
217 2.316626 8 C s 292 2.253804 11 C s
Vector 447 Occ=0.000000D+00 E= 3.639393D+01
MO Center= 7.1D-01, 2.5D-01, 2.6D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.854730 5 C s 122 3.692451 5 C s
242 -3.259485 9 C s 267 3.221642 10 C s
180 -3.113196 7 C s 118 -3.069759 5 C s
140 -2.985040 5 C dxx 217 -2.710756 8 C s
300 -2.633334 11 C s 184 -2.613733 7 C s
Vector 448 Occ=0.000000D+00 E= 3.686656D+01
MO Center= 9.4D-01, 3.9D-01, 3.0D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.069037 5 C s 271 -5.791571 10 C s
155 -4.463420 6 C s 122 4.087984 5 C s
242 3.935999 9 C s 300 3.618965 11 C s
118 -3.072401 5 C s 151 -2.959418 6 C s
209 -2.966481 8 C s 238 2.948335 9 C s
Vector 449 Occ=0.000000D+00 E= 6.722845D+01
MO Center= 1.3D-01, -2.4D+00, -2.9D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 4.683934 12 O s 325 3.916624 12 O s
354 3.414793 13 O s 358 3.308912 13 O s
321 -3.189865 12 O s 217 2.833821 8 C s
350 -2.727140 13 O s 159 -2.076782 6 C s
320 1.996611 12 O s 343 -1.826680 12 O dxx
Vector 450 Occ=0.000000D+00 E= 6.769376D+01
MO Center= -1.5D+00, 1.5D+00, -1.1D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.298268 3 O s 64 4.999932 3 O s
60 -4.220565 3 O s 217 -2.651495 8 C s
59 2.624812 3 O s 82 -2.534407 3 O dxx
85 -2.499827 3 O dyy 72 -2.487316 3 O s
87 -2.495964 3 O dzz 76 -2.298629 3 O dxx
Vector 451 Occ=0.000000D+00 E= 6.810088D+01
MO Center= -4.1D-02, -2.6D+00, -1.5D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 -6.022533 13 O s 329 5.911914 12 O s
354 -3.804917 13 O s 325 3.348401 12 O s
350 3.275965 13 O s 321 -2.925275 12 O s
126 2.667810 5 C s 272 2.243713 10 C px
377 2.055558 13 O dzz 349 -2.026868 13 O s
Vector 452 Occ=0.000000D+00 E= 6.898433D+01
MO Center= -1.2D+00, 3.4D-01, 4.7D-01, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.818106 4 O s 93 5.081424 4 O s
89 -4.476845 4 O s 217 -3.199573 8 C s
127 3.180264 5 C px 111 -3.052832 4 O dxx
116 -2.953271 4 O dzz 114 -2.923837 4 O dyy
88 2.742742 4 O s 108 -2.496395 4 O dyy
center of mass
--------------
x = 0.03191198 y = -0.05232129 z = -0.01245860
moments of inertia (a.u.)
------------------
1820.049616992470 266.473632268951 -218.409075816196
266.473632268951 2326.437944105312 -39.463674748589
-218.409075816196 -39.463674748589 3817.740605584487
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -47.000000 -47.000000 94.000000
1 1 0 0 -0.655855 -0.269535 -0.269535 -0.116785
1 0 1 0 1.582423 0.700966 0.700966 0.180491
1 0 0 1 0.873206 0.192284 0.192284 0.488638
2 2 0 0 -42.555044 -629.628315 -629.628315 1216.701585
2 1 1 0 3.067948 67.965545 67.965545 -132.863142
2 1 0 1 -0.347925 -57.530352 -57.530352 114.712778
2 0 2 0 -65.342290 -466.125154 -466.125154 866.908018
2 0 1 1 1.739796 -12.078421 -12.078421 25.896637
2 0 0 2 -58.189514 -72.758296 -72.758296 87.327078
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 21
No. of electrons : 94
Alpha electrons : 47
Beta electrons : 47
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: 457
number of shells: 191
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-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.
--- ---------- --------- --------- ---------
C 0.70 49 20.0 434
O 0.60 49 18.0 434
H 0.35 45 21.0 434
Grid pruning is: on
Number of quadrature shells: 997
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=pbe0 formula=C9H8O4 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -6.545960 1.443095 -0.281369 -0.000021 -0.000036 0.000040
2 C -3.830111 2.043255 -0.755563 -0.000110 -0.000034 0.000000
3 O -3.003904 3.474893 -2.280051 0.000033 -0.000100 0.000036
4 O -2.320677 0.654501 0.860541 0.000109 0.000042 -0.000082
5 C 0.297058 0.879801 0.671887 -0.000036 0.000034 -0.000092
6 C 1.419464 3.205793 1.075834 0.000025 -0.000076 0.000039
7 C 4.025693 3.407710 0.994907 -0.000004 -0.000046 0.000003
8 C 5.498371 1.289860 0.513669 -0.000029 0.000034 0.000010
9 C 4.351274 -1.021980 0.122883 -0.000059 -0.000019 0.000057
10 C 1.729973 -1.280815 0.200613 0.000002 0.000032 -0.000001
11 C 0.717233 -3.897765 -0.222170 -0.000154 0.000080 0.000070
12 O 2.041303 -5.587689 -0.947516 -0.000013 -0.000031 -0.000103
13 O -1.728502 -4.306827 0.280531 0.000162 -0.000026 0.000052
14 H -6.984517 1.635639 1.721809 0.000032 0.000056 -0.000013
15 H -6.925224 -0.512225 -0.820025 0.000024 0.000015 -0.000038
16 H -7.720958 2.699669 -1.399200 -0.000017 0.000018 -0.000001
17 H 0.249159 4.841218 1.432307 -0.000009 0.000015 0.000036
18 H 4.903950 5.228867 1.308143 0.000018 0.000022 0.000004
19 H 7.536601 1.444206 0.449104 0.000030 0.000001 0.000000
20 H 5.444749 -2.707417 -0.256187 0.000037 0.000007 0.000007
21 H -2.504277 -2.742216 0.820501 -0.000019 0.000011 -0.000024
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.07 | 96.84 |
----------------------------------------
| WALL | 0.07 | 97.02 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 4 -648.17880398 -2.4D-06 0.00013 0.00003 0.00158 0.00640 4380.1
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 1.49308 -0.00003
2 Stretch 1 14 1.08992 -0.00001
3 Stretch 1 15 1.09186 -0.00001
4 Stretch 1 16 1.08567 0.00002
5 Stretch 2 3 1.18992 -0.00008
6 Stretch 2 4 1.38183 -0.00003
7 Stretch 4 5 1.39395 -0.00005
8 Stretch 5 6 1.38329 -0.00002
9 Stretch 5 10 1.39442 -0.00006
10 Stretch 6 7 1.38395 -0.00000
11 Stretch 6 17 1.08078 0.00002
12 Stretch 7 8 1.38859 -0.00005
13 Stretch 7 18 1.08269 0.00003
14 Stretch 8 9 1.38126 0.00000
15 Stretch 8 19 1.08221 0.00003
16 Stretch 9 10 1.39449 -0.00001
17 Stretch 9 20 1.08192 0.00001
18 Stretch 10 11 1.50167 -0.00002
19 Stretch 11 12 1.19916 0.00005
20 Stretch 11 13 1.33890 -0.00013
21 Stretch 13 21 0.96731 0.00001
22 Bend 1 2 3 127.08786 0.00002
23 Bend 1 2 4 109.83169 0.00004
24 Bend 2 1 14 110.39726 -0.00003
25 Bend 2 1 15 109.55005 -0.00001
26 Bend 2 1 16 109.23363 0.00001
27 Bend 2 4 5 118.98781 0.00004
28 Bend 3 2 4 123.07940 -0.00006
29 Bend 4 5 6 119.45458 0.00001
30 Bend 4 5 10 118.88613 -0.00002
31 Bend 5 6 7 119.45926 0.00001
32 Bend 5 6 17 119.56720 -0.00000
33 Bend 5 10 9 117.75274 0.00001
34 Bend 5 10 11 126.06669 -0.00003
35 Bend 6 5 10 121.58363 0.00000
36 Bend 6 7 8 120.17484 -0.00001
37 Bend 6 7 18 119.45600 0.00001
38 Bend 7 6 17 120.97100 -0.00001
39 Bend 7 8 9 119.71291 -0.00001
40 Bend 7 8 19 120.27951 0.00001
41 Bend 8 7 18 120.36914 -0.00000
42 Bend 8 9 10 121.31402 -0.00000
43 Bend 8 9 20 121.52392 -0.00002
44 Bend 9 8 19 120.00738 0.00000
45 Bend 9 10 11 116.17950 0.00002
46 Bend 10 9 20 117.16206 0.00002
47 Bend 10 11 12 121.79524 0.00001
48 Bend 10 11 13 117.67583 0.00001
49 Bend 11 13 21 109.30180 0.00001
50 Bend 12 11 13 120.51958 -0.00002
51 Bend 14 1 15 107.65941 0.00003
52 Bend 14 1 16 110.53081 -0.00000
53 Bend 15 1 16 109.44536 0.00000
54 Torsion 1 2 4 5 178.03559 0.00006
55 Torsion 2 4 5 6 61.13455 0.00006
56 Torsion 2 4 5 10 -121.97760 0.00005
57 Torsion 3 2 1 14 -128.74252 0.00001
58 Torsion 3 2 1 15 112.86599 -0.00000
59 Torsion 3 2 1 16 -7.00520 -0.00000
60 Torsion 3 2 4 5 -1.61419 0.00006
61 Torsion 4 2 1 14 51.62535 0.00001
62 Torsion 4 2 1 15 -66.76613 -0.00000
63 Torsion 4 2 1 16 173.36268 -0.00001
64 Torsion 4 5 6 7 177.26175 -0.00000
65 Torsion 4 5 6 17 -3.31187 -0.00000
66 Torsion 4 5 10 9 -177.44143 0.00000
67 Torsion 4 5 10 11 2.16647 0.00000
68 Torsion 5 6 7 8 -0.04708 -0.00000
69 Torsion 5 6 7 18 179.90343 -0.00000
70 Torsion 5 10 9 8 0.38609 0.00000
71 Torsion 5 10 9 20 -179.60999 -0.00000
72 Torsion 5 10 11 12 169.84144 -0.00004
73 Torsion 5 10 11 13 -11.26572 -0.00004
74 Torsion 6 5 10 9 -0.62258 -0.00001
75 Torsion 6 5 10 11 178.98533 -0.00001
76 Torsion 6 7 8 9 -0.18217 -0.00000
77 Torsion 6 7 8 19 179.98155 0.00000
78 Torsion 7 6 5 10 0.46059 0.00001
79 Torsion 7 8 9 10 0.00654 0.00000
80 Torsion 7 8 9 20 -179.99755 0.00001
81 Torsion 8 7 6 17 -179.46519 -0.00001
82 Torsion 8 9 10 11 -179.26073 0.00000
83 Torsion 9 8 7 18 179.86778 -0.00000
84 Torsion 9 10 11 12 -10.54521 -0.00004
85 Torsion 9 10 11 13 168.34762 -0.00004
86 Torsion 10 5 6 17 179.88696 0.00001
87 Torsion 10 9 8 19 179.84328 -0.00000
88 Torsion 10 11 13 21 1.75945 0.00001
89 Torsion 11 10 9 20 0.74319 0.00000
90 Torsion 12 11 13 21 -179.33290 0.00001
91 Torsion 17 6 7 18 0.48532 -0.00001
92 Torsion 18 7 8 19 0.03150 -0.00000
93 Torsion 19 8 9 20 -0.16081 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=pbe0 formula=C9H8O4 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 : 21
No. of electrons : 94
Alpha electrons : 47
Beta electrons : 47
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: 457
number of shells: 191
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-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.
--- ---------- --------- --------- ---------
C 0.70 49 20.0 434
O 0.60 49 18.0 434
H 0.35 45 21.0 434
Grid pruning is: on
Number of quadrature shells: 997
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 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.65371E-07
Largest S eigenvalue : 7.87213E-06
!! The overlap matrix has 5 vectors deemed linearly dependent with
eigenvalues:
4.65D-07 1.34D-06 3.50D-06 5.68D-06 7.87D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe0 formula=C9H8O4 charge=0 mult=1
Time after variat. SCF: 4387.1
Time prior to 1st pass: 4387.2
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.08 62083302
Stack Space remaining (MW): 62.26 62256188
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -648.1787937375 -1.43D+03 2.52D-05 6.19D-05 4446.1
d= 0,ls=0.0,diis 2 -648.1788049197 -1.12D-05 3.61D-06 1.28D-06 4505.6
d= 0,ls=0.0,diis 3 -648.1788050227 -1.03D-07 1.73D-06 1.21D-06 4563.1
Total DFT energy = -648.178805022742
One electron energy = -2430.914294258045
Coulomb energy = 1088.249560014237
Exchange-Corr. energy = -85.539570364011
Nuclear repulsion energy = 780.025499585077
Numeric. integr. density = 93.999993291835
Total iterative time = 175.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.930170D+01
MO Center= -1.2D+00, 3.5D-01, 4.6D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.552835 4 O s 89 0.464187 4 O s
97 0.040706 4 O s
Vector 2 Occ=2.000000D+00 E=-1.925383D+01
MO Center= -9.2D-01, -2.3D+00, 1.5D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
349 0.552775 13 O s 350 0.464453 13 O s
358 0.031696 13 O s
Vector 3 Occ=2.000000D+00 E=-1.923227D+01
MO Center= -1.6D+00, 1.8D+00, -1.2D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.552749 3 O s 60 0.464516 3 O s
68 0.034475 3 O s
Vector 4 Occ=2.000000D+00 E=-1.919345D+01
MO Center= 1.1D+00, -3.0D+00, -5.0D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
320 0.552751 12 O s 321 0.464529 12 O s
329 0.034634 12 O s
Vector 5 Occ=2.000000D+00 E=-1.039213D+01
MO Center= -2.0D+00, 1.1D+00, -4.0D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565175 2 C s 31 0.455136 2 C s
39 0.078428 2 C s
Vector 6 Occ=2.000000D+00 E=-1.036351D+01
MO Center= 3.8D-01, -2.1D+00, -1.2D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
291 0.565209 11 C s 292 0.455026 11 C s
300 0.054854 11 C s 296 0.026047 11 C s
Vector 7 Occ=2.000000D+00 E=-1.032499D+01
MO Center= 1.6D-01, 4.7D-01, 3.6D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.565221 5 C s 118 0.454649 5 C s
126 0.047468 5 C s 122 0.029933 5 C s
Vector 8 Occ=2.000000D+00 E=-1.026780D+01
MO Center= 9.2D-01, -6.8D-01, 1.1D-01, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 0.565024 10 C s 263 0.454572 10 C s
271 0.037016 10 C s 267 0.032203 10 C s
Vector 9 Occ=2.000000D+00 E=-1.025997D+01
MO Center= -3.5D+00, 7.6D-01, -1.5D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565091 1 C s 2 0.455008 1 C s
10 0.055546 1 C s 14 0.031645 1 C s
6 0.027905 1 C s 43 -0.027442 2 C s
Vector 10 Occ=2.000000D+00 E=-1.025749D+01
MO Center= 2.1D+00, 1.8D+00, 5.3D-01, r^2= 8.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.556436 7 C s 176 0.447912 7 C s
146 0.096028 6 C s 147 0.077332 6 C s
184 0.041121 7 C s 180 0.031075 7 C s
Vector 11 Occ=2.000000D+00 E=-1.025552D+01
MO Center= 7.9D-01, 1.7D+00, 5.7D-01, r^2= 8.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.556859 6 C s 147 0.448124 6 C s
175 -0.096006 7 C s 176 -0.077234 7 C s
151 0.033964 6 C s 155 0.033578 6 C s
Vector 12 Occ=2.000000D+00 E=-1.025229D+01
MO Center= 2.3D+00, -5.3D-01, 6.8D-02, r^2= 5.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 0.561549 9 C s 234 0.451925 9 C s
204 0.062031 8 C s 205 0.049995 8 C s
238 0.033219 9 C s 242 0.031515 9 C s
Vector 13 Occ=2.000000D+00 E=-1.024922D+01
MO Center= 2.9D+00, 6.7D-01, 2.7D-01, r^2= 5.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 0.561241 8 C s 205 0.451737 8 C s
233 -0.062251 9 C s 234 -0.050029 9 C s
213 0.039460 8 C s 209 0.032705 8 C s
Vector 14 Occ=2.000000D+00 E=-1.182860D+00
MO Center= -1.3D+00, 7.2D-01, -3.7D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.418271 4 O s 97 0.255080 4 O s
64 0.230196 3 O s 35 0.196997 2 C s
68 0.147574 3 O s 89 -0.140010 4 O s
122 0.093407 5 C s 88 -0.090672 4 O s
31 -0.086160 2 C s 39 0.084874 2 C s
Vector 15 Occ=2.000000D+00 E=-1.141462D+00
MO Center= -2.7D-01, -2.1D+00, -5.1D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
354 0.407343 13 O s 325 0.242542 12 O s
358 0.241594 13 O s 296 0.221861 11 C s
350 -0.136616 13 O s 329 0.128551 12 O s
292 -0.095596 11 C s 349 -0.088579 13 O s
321 -0.082409 12 O s 64 -0.080716 3 O s
Vector 16 Occ=2.000000D+00 E=-1.097688D+00
MO Center= -1.5D+00, 1.2D+00, -5.6D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.416258 3 O s 93 -0.297927 4 O s
68 0.248479 3 O s 97 -0.197631 4 O s
60 -0.142117 3 O s 35 0.126188 2 C s
89 0.099433 4 O s 38 -0.094019 2 C pz
59 -0.092292 3 O s 37 0.086772 2 C py
Vector 17 Occ=2.000000D+00 E=-1.055970D+00
MO Center= 3.2D-01, -2.5D+00, -2.0D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 0.408867 12 O s 354 -0.315557 13 O s
329 0.281630 12 O s 358 -0.193817 13 O s
321 -0.140379 12 O s 297 0.111905 11 C px
350 0.105595 13 O s 296 0.098284 11 C s
320 -0.091075 12 O s 293 0.089297 11 C px
Vector 18 Occ=2.000000D+00 E=-9.176189D-01
MO Center= 1.3D+00, 4.9D-01, 2.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.215055 10 C s 122 0.213291 5 C s
238 0.200433 9 C s 151 0.196771 6 C s
180 0.197449 7 C s 209 0.183052 8 C s
93 -0.080467 4 O s 263 -0.080435 10 C s
271 0.078255 10 C s 118 -0.077416 5 C s
Vector 19 Occ=2.000000D+00 E=-8.319522D-01
MO Center= -9.6D-01, 7.0D-01, 7.8D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.271052 1 C s 35 0.201538 2 C s
209 0.181063 8 C s 122 -0.167511 5 C s
180 0.149323 7 C s 94 -0.126087 4 O px
68 -0.106979 3 O s 64 -0.104163 3 O s
238 0.104482 9 C s 2 -0.098545 1 C s
Vector 20 Occ=2.000000D+00 E=-8.128127D-01
MO Center= 1.1D+00, 3.5D-01, 2.6D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.278414 10 C s 151 -0.246286 6 C s
180 -0.223569 7 C s 238 0.200699 9 C s
263 -0.102112 10 C s 124 -0.088933 5 C py
147 0.088845 6 C s 6 0.086648 1 C s
296 0.085723 11 C s 176 0.084720 7 C s
Vector 21 Occ=2.000000D+00 E=-7.857159D-01
MO Center= -2.8D-01, 6.7D-01, 1.1D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.268175 1 C s 209 -0.233301 8 C s
122 0.190942 5 C s 151 0.173143 6 C s
238 -0.157242 9 C s 93 -0.111497 4 O s
2 -0.099389 1 C s 36 -0.090962 2 C px
205 0.085565 8 C s 10 0.080335 1 C s
Vector 22 Occ=2.000000D+00 E=-6.973721D-01
MO Center= -3.6D-01, 3.6D-01, 1.7D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.187715 4 O px 209 0.183988 8 C s
6 0.157576 1 C s 98 0.145719 4 O px
35 -0.143329 2 C s 296 -0.127210 11 C s
90 0.125143 4 O px 151 -0.121301 6 C s
267 -0.119429 10 C s 122 0.117045 5 C s
Vector 23 Occ=2.000000D+00 E=-6.807288D-01
MO Center= 1.2D+00, 2.5D-01, 2.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.239771 7 C s 238 -0.219187 9 C s
296 0.184260 11 C s 151 -0.154340 6 C s
124 -0.118555 5 C py 211 0.113036 8 C py
267 0.108239 10 C s 354 -0.104676 13 O s
268 -0.097926 10 C px 419 0.088587 18 H s
Vector 24 Occ=2.000000D+00 E=-6.450057D-01
MO Center= -3.3D-01, -1.5D+00, 1.6D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
355 0.246281 13 O px 296 0.207583 11 C s
351 0.164925 13 O px 359 0.158190 13 O px
449 -0.155658 21 H s 297 -0.130841 11 C px
325 -0.130722 12 O s 448 -0.127064 21 H s
356 -0.114861 13 O py 329 -0.109246 12 O s
Vector 25 Occ=2.000000D+00 E=-6.246863D-01
MO Center= 5.9D-01, 2.7D-01, 2.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.175685 5 C s 238 -0.149909 9 C s
269 0.146681 10 C py 35 0.142612 2 C s
123 0.127602 5 C px 151 -0.121752 6 C s
439 -0.103339 20 H s 265 0.099993 10 C py
242 -0.098350 9 C s 409 -0.097080 17 H s
Vector 26 Occ=2.000000D+00 E=-5.735111D-01
MO Center= 9.3D-01, -6.6D-02, 1.6D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.151046 8 C s 429 0.124263 19 H s
298 0.122429 11 C py 238 -0.120724 9 C s
93 -0.115479 4 O s 152 -0.115674 6 C px
356 0.108253 13 O py 296 0.106779 11 C s
180 -0.105977 7 C s 269 -0.105934 10 C py
Vector 27 Occ=2.000000D+00 E=-5.451330D-01
MO Center= -1.9D+00, 9.5D-01, -2.9D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.219980 2 C s 36 -0.165700 2 C px
65 -0.159915 3 O px 68 -0.160457 3 O s
7 0.152427 1 C px 14 -0.141980 1 C s
64 -0.135884 3 O s 69 -0.120961 3 O px
44 -0.113970 2 C px 32 -0.110683 2 C px
Vector 28 Occ=2.000000D+00 E=-5.427804D-01
MO Center= -3.8D-01, 8.2D-01, -1.4D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.192006 3 O s 68 0.170224 3 O s
94 -0.140191 4 O px 35 -0.139348 2 C s
67 -0.128474 3 O pz 95 -0.124215 4 O py
99 -0.117631 4 O py 98 -0.116211 4 O px
66 0.108608 3 O py 97 0.108344 4 O s
Vector 29 Occ=2.000000D+00 E=-5.364993D-01
MO Center= -7.4D-01, 6.0D-01, 5.4D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.199238 4 O pz 100 0.182839 4 O pz
92 0.134277 4 O pz 37 0.115912 2 C py
304 0.113330 11 C s 14 -0.111837 1 C s
66 0.101706 3 O py 38 0.093102 2 C pz
272 0.092827 10 C px 131 -0.090893 5 C px
Vector 30 Occ=2.000000D+00 E=-5.116657D-01
MO Center= 9.6D-01, 7.6D-01, 1.5D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.160537 7 C py 210 0.143090 8 C px
419 0.130329 18 H s 296 -0.120915 11 C s
178 0.110546 7 C py 429 0.103191 19 H s
269 0.100099 10 C py 124 -0.099080 5 C py
206 0.099426 8 C px 66 0.095902 3 O py
Vector 31 Occ=2.000000D+00 E=-4.974494D-01
MO Center= -7.1D-01, 6.6D-01, -1.3D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.159784 3 O pz 37 0.132076 2 C py
71 0.117010 3 O pz 181 -0.110243 7 C px
63 0.109100 3 O pz 379 0.104569 14 H s
211 -0.102346 8 C py 240 0.099689 9 C py
68 -0.098192 3 O s 9 0.097051 1 C pz
Vector 32 Occ=2.000000D+00 E=-4.763802D-01
MO Center= 4.6D-02, -1.7D+00, -1.3D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
299 0.223941 11 C pz 357 0.189486 13 O pz
361 0.161175 13 O pz 295 0.144463 11 C pz
353 0.126218 13 O pz 328 0.120653 12 O pz
327 -0.118951 12 O py 303 0.113328 11 C pz
332 0.104272 12 O pz 270 0.098790 10 C pz
Vector 33 Occ=2.000000D+00 E=-4.720163D-01
MO Center= 9.0D-01, -1.2D-01, 1.2D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.155430 6 C py 409 0.139048 17 H s
439 -0.138948 20 H s 240 0.121886 9 C py
239 -0.113724 9 C px 408 0.108219 17 H s
149 0.106916 6 C py 267 0.104873 10 C s
438 -0.104319 20 H s 122 -0.101713 5 C s
Vector 34 Occ=2.000000D+00 E=-4.644788D-01
MO Center= 6.4D-01, -1.4D+00, -1.5D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 0.213948 12 O s 325 0.188603 12 O s
327 -0.184078 12 O py 297 -0.135557 11 C px
323 -0.129755 12 O py 331 -0.125746 12 O py
326 0.120069 12 O px 328 -0.118596 12 O pz
298 0.113858 11 C py 239 -0.098901 9 C px
Vector 35 Occ=2.000000D+00 E=-4.569718D-01
MO Center= -2.1D+00, 4.7D-01, -3.0D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.174975 1 C py 399 0.149246 16 H s
96 -0.136928 4 O pz 68 0.135234 3 O s
66 0.127181 3 O py 389 -0.123740 15 H s
67 -0.122511 3 O pz 4 0.121100 1 C py
14 0.114460 1 C s 100 -0.114405 4 O pz
Vector 36 Occ=2.000000D+00 E=-4.481511D-01
MO Center= -1.7D+00, 7.6D-01, -6.1D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
399 0.184198 16 H s 7 -0.164476 1 C px
94 -0.141324 4 O px 9 -0.137207 1 C pz
398 0.127977 16 H s 98 -0.127324 4 O px
210 0.118584 8 C px 123 0.117457 5 C px
3 -0.112328 1 C px 93 0.108602 4 O s
Vector 37 Occ=2.000000D+00 E=-4.339831D-01
MO Center= -1.4D+00, 5.9D-01, 8.3D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.182145 4 O py 99 0.179001 4 O py
128 -0.156834 5 C py 379 -0.153549 14 H s
389 0.149424 15 H s 9 -0.148298 1 C pz
8 -0.126295 1 C py 91 0.123569 4 O py
66 0.108549 3 O py 211 -0.108491 8 C py
Vector 38 Occ=2.000000D+00 E=-4.286495D-01
MO Center= 6.1D-01, -4.3D-01, 2.1D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
356 0.221224 13 O py 358 -0.164068 13 O s
360 0.164430 13 O py 352 0.151051 13 O py
354 -0.138042 13 O s 181 0.130876 7 C px
419 0.122842 18 H s 152 -0.121682 6 C px
449 0.120261 21 H s 329 -0.109864 12 O s
Vector 39 Occ=2.000000D+00 E=-4.081105D-01
MO Center= 1.4D-01, 6.1D-01, -6.4D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.149729 3 O pz 183 -0.124729 7 C pz
125 -0.118285 5 C pz 71 0.116952 3 O pz
66 0.115694 3 O py 154 -0.115455 6 C pz
241 -0.113451 9 C pz 70 0.104800 3 O py
63 0.100938 3 O pz 37 0.099813 2 C py
Vector 40 Occ=2.000000D+00 E=-3.976298D-01
MO Center= 1.3D+00, 5.5D-01, 1.5D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.143998 7 C py 240 0.132363 9 C py
212 -0.116049 8 C pz 439 -0.115845 20 H s
211 -0.103903 8 C py 186 0.098474 7 C py
178 0.097259 7 C py 66 -0.091661 3 O py
124 0.090608 5 C py 236 0.089399 9 C py
Vector 41 Occ=2.000000D+00 E=-3.883202D-01
MO Center= 9.0D-01, -4.4D-02, 1.6D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
356 0.162417 13 O py 268 0.147184 10 C px
210 0.143744 8 C px 239 -0.142701 9 C px
360 0.127129 13 O py 429 0.122229 19 H s
352 0.110390 13 O py 152 0.109587 6 C px
181 -0.108618 7 C px 94 0.106790 4 O px
Vector 42 Occ=2.000000D+00 E=-3.631758D-01
MO Center= -1.3D-01, 2.6D-01, -2.5D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 0.224521 5 C py 95 -0.201789 4 O py
99 -0.201032 4 O py 91 -0.136870 4 O py
100 -0.135605 4 O pz 66 0.134597 3 O py
96 -0.135091 4 O pz 67 0.125824 3 O pz
356 -0.125004 13 O py 70 0.119080 3 O py
Vector 43 Occ=2.000000D+00 E=-3.393838D-01
MO Center= 6.7D-02, -2.2D+00, -9.6D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
357 0.304715 13 O pz 361 0.279417 13 O pz
328 -0.260334 12 O pz 332 -0.220055 12 O pz
353 0.203181 13 O pz 324 -0.173312 12 O pz
355 0.080517 13 O px 299 -0.078906 11 C pz
359 0.074703 13 O px 101 -0.072484 4 O s
Vector 44 Occ=2.000000D+00 E=-3.296241D-01
MO Center= -1.6D+00, 1.4D+00, -7.8D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.359308 3 O px 69 0.322604 3 O px
61 0.243383 3 O px 14 0.217461 1 C s
43 -0.164747 2 C s 44 0.145531 2 C px
95 -0.124971 4 O py 99 -0.114973 4 O py
67 0.113935 3 O pz 71 0.105684 3 O pz
Vector 45 Occ=2.000000D+00 E=-3.006762D-01
MO Center= 8.9D-01, -2.3D+00, -2.9D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
326 0.289519 12 O px 330 0.257898 12 O px
327 0.239636 12 O py 331 0.218872 12 O py
322 0.197017 12 O px 323 0.162230 12 O py
304 -0.124052 11 C s 355 0.124230 13 O px
269 0.122475 10 C py 300 -0.110738 11 C s
Vector 46 Occ=2.000000D+00 E=-2.908519D-01
MO Center= 1.3D+00, -6.0D-02, 1.5D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
270 0.222852 10 C pz 183 -0.198323 7 C pz
274 0.172021 10 C pz 187 -0.161399 7 C pz
241 0.141991 9 C pz 154 -0.141156 6 C pz
266 0.139039 10 C pz 328 -0.129076 12 O pz
179 -0.125014 7 C pz 327 0.122585 12 O py
Vector 47 Occ=2.000000D+00 E=-2.857465D-01
MO Center= 1.3D+00, 5.6D-01, 3.0D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.221135 5 C pz 212 -0.218644 8 C pz
129 0.188617 5 C pz 216 -0.181183 8 C pz
154 0.170818 6 C pz 241 -0.164373 9 C pz
158 0.139453 6 C pz 121 0.138312 5 C pz
208 -0.137831 8 C pz 245 -0.129299 9 C pz
Vector 48 Occ=0.000000D+00 E=-6.082455D-02
MO Center= 1.1D+00, -2.4D-01, 1.4D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 0.449197 10 C pz 133 -0.341170 5 C pz
187 0.270538 7 C pz 191 0.262676 7 C pz
274 0.244279 10 C pz 43 -0.228712 2 C s
131 -0.229275 5 C px 249 -0.225471 9 C pz
303 0.209270 11 C pz 183 0.201958 7 C pz
Vector 49 Occ=0.000000D+00 E=-3.534942D-02
MO Center= 3.2D-01, 8.0D-01, 7.0D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.661321 2 C s 14 -0.590156 1 C s
162 -0.459387 6 C pz 133 0.365163 5 C pz
131 0.359502 5 C px 217 0.331986 8 C s
160 -0.320796 6 C px 188 0.307078 7 C s
41 -0.280888 2 C py 249 -0.281595 9 C pz
Vector 50 Occ=0.000000D+00 E=-1.647360D-02
MO Center= -9.8D-01, 9.4D-01, 2.6D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.008872 1 C s 381 -0.721993 14 H s
411 -0.686110 17 H s 217 0.538527 8 C s
131 0.490910 5 C px 160 -0.407722 6 C px
44 0.393394 2 C px 391 0.339979 15 H s
42 0.320408 2 C pz 161 0.320393 6 C py
Vector 51 Occ=0.000000D+00 E=-1.084347D-02
MO Center= -2.8D+00, 7.9D-01, 4.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.623413 1 C s 217 1.283760 8 C s
43 -1.211256 2 C s 381 -1.216085 14 H s
411 -1.161382 17 H s 391 -1.038295 15 H s
160 -0.931839 6 C px 401 -0.629643 16 H s
246 0.570809 9 C s 190 0.512852 7 C py
Vector 52 Occ=0.000000D+00 E= 1.339104D-03
MO Center= 2.3D+00, 2.1D+00, 5.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.093613 1 C s 43 -2.473512 2 C s
421 2.446955 18 H s 217 -2.226763 8 C s
190 -1.794690 7 C py 431 1.799452 19 H s
131 -1.475798 5 C px 188 -1.182527 7 C s
160 1.032663 6 C px 411 0.962538 17 H s
Vector 53 Occ=0.000000D+00 E= 1.713707D-02
MO Center= 1.4D+00, 9.7D-01, 5.2D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
411 3.424741 17 H s 217 2.795220 8 C s
431 -2.687111 19 H s 161 -2.227675 6 C py
159 -2.200976 6 C s 218 1.926936 8 C px
441 -1.892657 20 H s 189 -1.821266 7 C px
248 -1.642596 9 C py 421 1.097153 18 H s
Vector 54 Occ=0.000000D+00 E= 2.552273D-02
MO Center= -2.3D+00, 6.9D-01, 3.2D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.261834 1 C s 43 -4.476635 2 C s
401 -2.742469 16 H s 451 1.885074 21 H s
411 1.843752 17 H s 131 -1.747053 5 C px
160 1.581066 6 C px 248 1.367824 9 C py
421 -1.261253 18 H s 161 -1.254190 6 C py
Vector 55 Occ=0.000000D+00 E= 3.271942D-02
MO Center= -2.0D+00, 4.8D-01, 1.5D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.776425 1 C s 43 -4.777815 2 C s
381 -3.172244 14 H s 44 2.389032 2 C px
431 -2.127293 19 H s 15 1.798633 1 C px
411 1.776236 17 H s 218 1.681598 8 C px
160 1.652141 6 C px 391 1.584636 15 H s
Vector 56 Occ=0.000000D+00 E= 3.358444D-02
MO Center= 2.9D-01, 8.6D-01, 2.2D-01, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
421 -4.403037 18 H s 14 4.306700 1 C s
43 -3.446576 2 C s 190 3.374815 7 C py
411 2.852560 17 H s 441 2.861733 20 H s
248 2.232905 9 C py 161 -2.210766 6 C py
277 -1.537865 10 C py 401 1.505474 16 H s
Vector 57 Occ=0.000000D+00 E= 4.344594D-02
MO Center= 5.0D-01, -5.5D-01, 9.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 1.578047 15 H s 401 -1.247283 16 H s
14 -1.112630 1 C s 451 -0.899479 21 H s
431 0.875818 19 H s 220 0.788512 8 C pz
191 -0.779003 7 C pz 133 -0.774401 5 C pz
421 -0.682981 18 H s 162 0.675667 6 C pz
Vector 58 Occ=0.000000D+00 E= 4.655932D-02
MO Center= -4.8D-01, 3.3D-01, 2.5D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.575820 1 C s 43 -5.076364 2 C s
391 -2.170186 15 H s 401 2.170186 16 H s
44 2.106917 2 C px 188 -2.017255 7 C s
441 -1.948135 20 H s 421 1.813100 18 H s
411 -1.739923 17 H s 131 -1.585208 5 C px
Vector 59 Occ=0.000000D+00 E= 5.074951D-02
MO Center= 4.2D-01, 7.8D-03, 1.0D-01, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.854097 1 C s 43 -7.834647 2 C s
218 -4.407936 8 C px 431 4.334966 19 H s
441 -4.207760 20 H s 217 4.124745 8 C s
159 -3.890078 6 C s 44 3.855339 2 C px
247 3.177780 9 C px 15 3.005447 1 C px
Vector 60 Occ=0.000000D+00 E= 5.764769D-02
MO Center= 2.2D-01, 7.2D-01, -4.2D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.640480 1 C s 44 4.153426 2 C px
217 -3.416716 8 C s 160 2.786101 6 C px
431 -2.767214 19 H s 421 2.691302 18 H s
441 2.674041 20 H s 159 2.591871 6 C s
190 -2.551085 7 C py 381 2.393226 14 H s
Vector 61 Occ=0.000000D+00 E= 6.264235D-02
MO Center= -5.6D-01, 1.4D-01, 7.8D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 4.318815 5 C px 451 2.727775 21 H s
391 -2.710411 15 H s 14 2.228892 1 C s
411 -2.085087 17 H s 401 2.050530 16 H s
101 1.813437 4 O s 160 -1.596326 6 C px
161 1.562872 6 C py 132 -1.292836 5 C py
Vector 62 Occ=0.000000D+00 E= 7.116881D-02
MO Center= -1.5D-02, 8.2D-01, -6.7D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
411 3.221741 17 H s 160 2.812932 6 C px
421 -2.699892 18 H s 188 -2.220820 7 C s
431 2.223149 19 H s 304 1.805239 11 C s
381 -1.700932 14 H s 190 1.645362 7 C py
247 1.533109 9 C px 159 -1.498848 6 C s
Vector 63 Occ=0.000000D+00 E= 8.027428D-02
MO Center= -5.9D-01, -7.2D-01, 1.0D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.562299 2 C s 14 -6.952662 1 C s
131 4.993542 5 C px 217 4.642269 8 C s
441 -4.426618 20 H s 160 -3.797941 6 C px
188 3.436011 7 C s 248 -3.180428 9 C py
159 -3.155723 6 C s 15 -3.049291 1 C px
Vector 64 Occ=0.000000D+00 E= 8.418314D-02
MO Center= 3.8D-01, 1.8D-01, -1.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 3.159351 10 C pz 133 -2.526142 5 C pz
14 -2.173777 1 C s 411 1.880498 17 H s
304 -1.795612 11 C s 307 -1.796187 11 C pz
188 1.696387 7 C s 249 -1.669121 9 C pz
131 -1.590925 5 C px 45 -1.535990 2 C py
Vector 65 Occ=0.000000D+00 E= 9.308233D-02
MO Center= -1.9D+00, 4.7D-01, 1.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 6.130423 7 C s 217 5.126786 8 C s
304 -5.057479 11 C s 381 -3.679706 14 H s
17 3.601799 1 C pz 160 -3.370581 6 C px
44 -3.131900 2 C px 130 -2.971478 5 C s
277 -2.810184 10 C py 246 -2.132723 9 C s
Vector 66 Occ=0.000000D+00 E= 9.437749D-02
MO Center= -7.1D-01, 7.7D-01, -4.5D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.680875 1 C s 44 3.746335 2 C px
131 2.916347 5 C px 46 2.446852 2 C pz
421 2.363132 18 H s 190 -2.316124 7 C py
133 2.201149 5 C pz 278 -2.186935 10 C pz
16 2.004577 1 C py 217 -1.958087 8 C s
Vector 67 Occ=0.000000D+00 E= 1.006696D-01
MO Center= -1.3D+00, 9.9D-02, -3.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.344939 2 C s 304 15.354028 11 C s
188 -10.851252 7 C s 14 -9.994539 1 C s
159 -6.828737 6 C s 277 6.649434 10 C py
219 6.460759 8 C py 247 5.354971 9 C px
190 5.174053 7 C py 15 -4.802286 1 C px
Vector 68 Occ=0.000000D+00 E= 1.047230D-01
MO Center= 1.6D+00, 1.1D+00, 3.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 8.829768 8 C s 131 6.114323 5 C px
190 5.440888 7 C py 159 -4.608050 6 C s
160 -4.331741 6 C px 14 3.940726 1 C s
421 -3.863489 18 H s 219 3.484332 8 C py
304 3.452582 11 C s 44 3.232803 2 C px
Vector 69 Occ=0.000000D+00 E= 1.079213D-01
MO Center= -4.6D-01, 7.2D-01, 3.3D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.826399 6 C s 217 -10.734809 8 C s
189 6.589998 7 C px 131 -5.317214 5 C px
161 4.954840 6 C py 275 4.860154 10 C s
130 4.618351 5 C s 411 -4.477717 17 H s
190 -4.341093 7 C py 43 3.720511 2 C s
Vector 70 Occ=0.000000D+00 E= 1.164509D-01
MO Center= -2.9D-01, 6.2D-01, 2.7D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.546508 1 C s 217 17.405680 8 C s
188 14.047521 7 C s 304 -12.970964 11 C s
43 -12.448514 2 C s 160 -9.939581 6 C px
130 -6.283000 5 C s 44 5.830705 2 C px
132 -5.668149 5 C py 159 -5.555785 6 C s
Vector 71 Occ=0.000000D+00 E= 1.226081D-01
MO Center= 8.9D-01, 3.8D-01, 3.6D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 6.832959 7 C s 304 -6.198658 11 C s
160 -5.565762 6 C px 411 -4.821252 17 H s
218 -4.217405 8 C px 431 3.660671 19 H s
246 -3.599314 9 C s 130 -3.508785 5 C s
276 -3.190662 10 C px 451 3.144562 21 H s
Vector 72 Occ=0.000000D+00 E= 1.242001D-01
MO Center= 1.6D+00, -1.2D-01, 2.7D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 -15.261846 11 C s 188 15.184389 7 C s
218 10.452923 8 C px 159 10.242332 6 C s
219 -8.591434 8 C py 431 -8.342428 19 H s
43 8.256081 2 C s 14 -7.449520 1 C s
247 -7.438698 9 C px 246 -6.077227 9 C s
Vector 73 Occ=0.000000D+00 E= 1.290800D-01
MO Center= 8.9D-01, 7.0D-01, 2.8D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
411 5.984548 17 H s 217 5.940328 8 C s
161 -4.709758 6 C py 431 -4.181058 19 H s
218 3.941991 8 C px 159 -3.315828 6 C s
44 -3.053416 2 C px 248 -2.979832 9 C py
189 -2.911082 7 C px 391 -2.470391 15 H s
Vector 74 Occ=0.000000D+00 E= 1.316248D-01
MO Center= 1.8D+00, 1.2D+00, 4.1D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 11.111451 11 C s 190 10.920558 7 C py
188 -9.841518 7 C s 421 -9.600508 18 H s
43 -6.984111 2 C s 159 -6.423586 6 C s
248 6.258607 9 C py 219 5.449142 8 C py
441 4.723197 20 H s 277 4.646287 10 C py
Vector 75 Occ=0.000000D+00 E= 1.364037D-01
MO Center= 4.6D-01, -5.5D-02, 4.5D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 7.540691 8 C s 14 -6.156542 1 C s
441 -4.907943 20 H s 44 -4.740456 2 C px
189 -4.604355 7 C px 248 -4.292789 9 C py
451 -4.170268 21 H s 160 -3.524399 6 C px
131 -3.389349 5 C px 246 3.222062 9 C s
Vector 76 Occ=0.000000D+00 E= 1.395882D-01
MO Center= -1.1D-01, 4.8D-01, 2.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.785254 8 C s 159 -3.794295 6 C s
160 -3.175841 6 C px 17 -2.688232 1 C pz
381 2.696754 14 H s 401 -2.698670 16 H s
451 2.599610 21 H s 14 -2.528208 1 C s
189 -2.453868 7 C px 411 -2.164590 17 H s
Vector 77 Occ=0.000000D+00 E= 1.415459D-01
MO Center= -1.1D+00, 6.9D-01, 2.8D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 21.441284 1 C s 43 -14.759343 2 C s
188 -10.375452 7 C s 160 8.074027 6 C px
44 6.015159 2 C px 217 -5.441003 8 C s
304 4.896409 11 C s 130 4.521462 5 C s
401 -4.366772 16 H s 411 4.306268 17 H s
Vector 78 Occ=0.000000D+00 E= 1.465419D-01
MO Center= 2.1D-01, -5.3D-01, 8.4D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 14.976159 8 C s 159 -9.152214 6 C s
14 -8.268707 1 C s 189 -7.288225 7 C px
160 -7.029353 6 C px 190 5.480967 7 C py
391 4.317658 15 H s 304 4.213908 11 C s
219 3.775235 8 C py 246 3.316685 9 C s
Vector 79 Occ=0.000000D+00 E= 1.514574D-01
MO Center= -1.0D+00, 1.3D+00, -9.0D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.599849 1 C s 44 8.815754 2 C px
43 -6.738037 2 C s 217 -6.436873 8 C s
160 5.595790 6 C px 133 4.393043 5 C pz
401 4.076136 16 H s 15 3.995191 1 C px
162 -3.875281 6 C pz 451 -3.737484 21 H s
Vector 80 Occ=0.000000D+00 E= 1.525437D-01
MO Center= 5.9D-01, -1.2D-01, 2.0D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 7.976457 20 H s 247 -7.110668 9 C px
217 -6.300416 8 C s 219 -6.283659 8 C py
248 6.155734 9 C py 14 -5.944083 1 C s
44 -5.770473 2 C px 189 5.481103 7 C px
305 -4.863720 11 C px 131 -4.820835 5 C px
Vector 81 Occ=0.000000D+00 E= 1.598342D-01
MO Center= -6.6D-01, 2.3D-01, 3.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.391971 1 C s 43 -17.294520 2 C s
217 -8.171020 8 C s 44 7.639974 2 C px
160 6.781608 6 C px 188 -5.830261 7 C s
132 4.866975 5 C py 248 4.639169 9 C py
15 4.346685 1 C px 381 -4.197108 14 H s
Vector 82 Occ=0.000000D+00 E= 1.646404D-01
MO Center= 6.8D-01, -7.9D-01, -2.0D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.135140 2 C s 14 -13.503460 1 C s
188 8.295701 7 C s 304 -7.494989 11 C s
217 6.578159 8 C s 130 -6.392761 5 C s
218 6.233051 8 C px 431 -5.676407 19 H s
246 -5.310756 9 C s 305 5.308774 11 C px
Vector 83 Occ=0.000000D+00 E= 1.710749D-01
MO Center= -6.3D-01, 6.0D-01, 5.4D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 11.742980 8 C s 219 8.631937 8 C py
159 -8.523384 6 C s 189 -8.004829 7 C px
188 -7.014200 7 C s 304 4.765599 11 C s
160 -4.616069 6 C px 246 4.488717 9 C s
391 4.371106 15 H s 277 3.956680 10 C py
Vector 84 Occ=0.000000D+00 E= 1.729293D-01
MO Center= -4.0D-01, 3.5D-01, 4.3D-02, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 26.515729 8 C s 159 -19.352878 6 C s
160 -13.373632 6 C px 189 -10.673756 7 C px
190 10.565692 7 C py 218 -9.327639 8 C px
275 -9.354493 10 C s 131 9.106370 5 C px
441 -8.748640 20 H s 130 -8.598813 5 C s
Vector 85 Occ=0.000000D+00 E= 1.842351D-01
MO Center= -2.3D-01, 2.7D-01, 2.2D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.475268 1 C s 217 -12.832490 8 C s
188 -12.612786 7 C s 43 -8.510540 2 C s
161 7.924880 6 C py 44 7.370251 2 C px
159 7.305035 6 C s 218 6.964701 8 C px
411 -6.638740 17 H s 160 5.646162 6 C px
Vector 86 Occ=0.000000D+00 E= 1.873748D-01
MO Center= -2.2D-02, 4.5D-01, -1.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 34.305461 1 C s 43 -29.668759 2 C s
44 14.608566 2 C px 217 11.195269 8 C s
15 8.910863 1 C px 160 -7.372151 6 C px
159 -6.990159 6 C s 304 -5.946261 11 C s
218 -4.403584 8 C px 131 4.331360 5 C px
Vector 87 Occ=0.000000D+00 E= 1.910589D-01
MO Center= 8.7D-01, 4.8D-01, 2.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 24.549515 8 C s 159 -18.158786 6 C s
189 -15.574602 7 C px 304 9.449006 11 C s
275 -8.358424 10 C s 219 8.165274 8 C py
190 7.338787 7 C py 43 -7.054907 2 C s
131 -6.911869 5 C px 161 -6.418135 6 C py
Vector 88 Occ=0.000000D+00 E= 1.941965D-01
MO Center= 7.1D-01, 6.0D-01, 2.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.989624 1 C s 44 14.551917 2 C px
131 11.824078 5 C px 277 -7.467403 10 C py
130 -6.102805 5 C s 246 -4.955365 9 C s
43 -4.788416 2 C s 15 4.059601 1 C px
133 3.933058 5 C pz 247 3.311209 9 C px
Vector 89 Occ=0.000000D+00 E= 1.975491D-01
MO Center= 1.6D-01, 1.2D-01, 2.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -23.910344 2 C s 14 23.316875 1 C s
217 17.281773 8 C s 159 -9.590231 6 C s
131 -8.823581 5 C px 189 -8.801882 7 C px
44 8.624522 2 C px 304 -7.863621 11 C s
132 -4.960897 5 C py 247 -4.890433 9 C px
Vector 90 Occ=0.000000D+00 E= 2.016366D-01
MO Center= -1.9D-01, 1.1D-02, 4.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 -23.596288 11 C s 188 23.006558 7 C s
14 19.066807 1 C s 43 -18.531265 2 C s
277 -12.643576 10 C py 246 -11.167931 9 C s
276 -11.133373 10 C px 219 -10.856010 8 C py
130 -7.693064 5 C s 133 -7.223363 5 C pz
Vector 91 Occ=0.000000D+00 E= 2.061908D-01
MO Center= 4.9D-01, 3.9D-01, 3.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 25.972392 1 C s 217 -25.985482 8 C s
43 -25.737229 2 C s 159 16.860098 6 C s
188 -16.439189 7 C s 189 13.485437 7 C px
130 13.134144 5 C s 160 12.497756 6 C px
161 10.142892 6 C py 304 9.320385 11 C s
Vector 92 Occ=0.000000D+00 E= 2.139314D-01
MO Center= -9.9D-01, 8.7D-02, 1.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 29.247191 8 C s 159 -18.230834 6 C s
43 -17.080918 2 C s 14 15.557477 1 C s
189 -13.030887 7 C px 160 -11.769558 6 C px
130 -9.216081 5 C s 188 8.353375 7 C s
275 -7.119892 10 C s 161 -6.710059 6 C py
Vector 93 Occ=0.000000D+00 E= 2.164752D-01
MO Center= 3.7D-01, 2.8D-01, -3.5D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 26.323776 1 C s 44 17.225593 2 C px
278 -10.587032 10 C pz 43 -9.870485 2 C s
133 9.677989 5 C pz 217 -9.333178 8 C s
131 8.551512 5 C px 160 8.120807 6 C px
15 6.227812 1 C px 132 -6.148437 5 C py
Vector 94 Occ=0.000000D+00 E= 2.274968D-01
MO Center= -3.7D-01, 8.4D-01, -1.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 38.535081 8 C s 160 -24.365418 6 C px
188 19.718545 7 C s 159 -18.154159 6 C s
43 -15.452559 2 C s 189 -13.688669 7 C px
130 -11.911137 5 C s 276 -10.612289 10 C px
304 -9.905954 11 C s 278 -8.710787 10 C pz
Vector 95 Occ=0.000000D+00 E= 2.410428D-01
MO Center= 3.3D-01, -5.0D-01, 5.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 6.963691 5 C px 217 -6.563408 8 C s
189 5.611689 7 C px 304 5.217598 11 C s
133 5.114076 5 C pz 277 4.083543 10 C py
305 4.024368 11 C px 43 3.965213 2 C s
247 3.891711 9 C px 161 3.839112 6 C py
Vector 96 Occ=0.000000D+00 E= 2.430476D-01
MO Center= -6.1D-01, 7.3D-01, 2.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 45.810711 8 C s 159 -29.399196 6 C s
160 -24.521180 6 C px 189 -18.848531 7 C px
130 -15.200922 5 C s 131 14.805232 5 C px
190 14.176422 7 C py 275 -11.940089 10 C s
188 10.186789 7 C s 14 9.588292 1 C s
Vector 97 Occ=0.000000D+00 E= 2.497071D-01
MO Center= 8.2D-01, 2.7D-01, 2.9D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -35.467673 8 C s 159 34.108586 6 C s
304 -29.558046 11 C s 188 29.002747 7 C s
14 -24.062381 1 C s 219 -23.701100 8 C py
43 19.874189 2 C s 189 19.518543 7 C px
246 -16.579281 9 C s 190 -16.218276 7 C py
Vector 98 Occ=0.000000D+00 E= 2.536564D-01
MO Center= 1.3D+00, 1.7D-01, 2.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 36.612845 8 C s 159 -30.471271 6 C s
189 -21.623369 7 C px 219 16.986915 8 C py
304 15.547778 11 C s 190 14.690092 7 C py
275 -12.771991 10 C s 131 12.017856 5 C px
161 -11.081914 6 C py 160 -10.241319 6 C px
Vector 99 Occ=0.000000D+00 E= 2.601231D-01
MO Center= 5.0D-01, 2.5D-02, 1.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 -44.489984 11 C s 188 42.829997 7 C s
219 -18.823948 8 C py 247 -16.865712 9 C px
277 -15.953346 10 C py 159 15.399957 6 C s
14 14.076217 1 C s 246 -12.555148 9 C s
248 -10.929137 9 C py 306 -9.958324 11 C py
Vector 100 Occ=0.000000D+00 E= 2.665048D-01
MO Center= 2.4D-01, -2.5D-01, -1.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 48.714753 7 C s 304 -42.677248 11 C s
217 35.417765 8 C s 160 -20.513439 6 C px
130 -16.852412 5 C s 276 -14.778351 10 C px
132 -14.603714 5 C py 248 -14.538617 9 C py
277 -13.820480 10 C py 247 -13.521042 9 C px
Vector 101 Occ=0.000000D+00 E= 2.733430D-01
MO Center= -1.2D+00, 2.1D-01, -2.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 26.357957 8 C s 188 22.585194 7 C s
160 -16.144936 6 C px 130 -14.815699 5 C s
131 13.560505 5 C px 159 -13.273390 6 C s
304 -13.025090 11 C s 43 12.027185 2 C s
14 -10.057688 1 C s 189 -9.114249 7 C px
Vector 102 Occ=0.000000D+00 E= 2.833696D-01
MO Center= 7.7D-01, 1.4D+00, 4.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 17.804046 7 C s 304 -17.315317 11 C s
131 11.855586 5 C px 160 -11.829312 6 C px
43 11.026533 2 C s 190 -10.993877 7 C py
130 -10.798455 5 C s 217 9.677200 8 C s
421 8.854985 18 H s 276 -8.082335 10 C px
Vector 103 Occ=0.000000D+00 E= 2.891961D-01
MO Center= 5.1D-01, -6.5D-01, 3.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -14.778499 7 C s 160 13.461619 6 C px
131 -11.892222 5 C px 217 -10.428664 8 C s
304 9.873463 11 C s 130 9.331418 5 C s
246 7.805944 9 C s 247 7.739800 9 C px
441 -6.684152 20 H s 14 6.557580 1 C s
Vector 104 Occ=0.000000D+00 E= 2.919057D-01
MO Center= -6.4D-01, -3.6D-01, -7.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.731009 2 C s 14 -12.700815 1 C s
39 6.339534 2 C s 44 -5.179120 2 C px
72 -4.362735 3 O s 101 -4.093349 4 O s
15 -3.984173 1 C px 277 3.235213 10 C py
248 -2.576550 9 C py 391 -2.378285 15 H s
Vector 105 Occ=0.000000D+00 E= 3.017805D-01
MO Center= -7.3D-01, 1.2D-01, -3.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 8.033768 8 C s 159 -7.115327 6 C s
218 -6.524511 8 C px 131 6.258787 5 C px
160 -6.248771 6 C px 247 5.298273 9 C px
219 4.553699 8 C py 43 4.044477 2 C s
275 -3.912717 10 C s 248 -3.851671 9 C py
Vector 106 Occ=0.000000D+00 E= 3.082230D-01
MO Center= -3.5D-01, -1.2D+00, 2.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 25.701670 1 C s 43 -15.319665 2 C s
159 -15.310565 6 C s 217 12.978735 8 C s
188 -11.581638 7 C s 44 11.187504 2 C px
190 9.470706 7 C py 219 8.366909 8 C py
247 8.131337 9 C px 304 7.834158 11 C s
Vector 107 Occ=0.000000D+00 E= 3.112057D-01
MO Center= 4.7D-01, -1.5D-01, 2.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 44.014059 8 C s 159 -29.903680 6 C s
189 -21.406605 7 C px 160 -17.562760 6 C px
161 -14.583628 6 C py 190 13.664880 7 C py
275 -13.204238 10 C s 219 10.596461 8 C py
130 -10.428462 5 C s 248 -9.813518 9 C py
Vector 108 Occ=0.000000D+00 E= 3.129171D-01
MO Center= 3.3D-01, -1.8D+00, -4.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
306 -5.275080 11 C py 14 5.235158 1 C s
304 -4.944694 11 C s 218 4.740781 8 C px
190 -4.545206 7 C py 248 -3.933776 9 C py
188 3.887759 7 C s 132 -3.544129 5 C py
450 -3.109505 21 H s 431 -3.022530 19 H s
Vector 109 Occ=0.000000D+00 E= 3.174577D-01
MO Center= -8.7D-01, 4.6D-01, -5.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 23.383602 1 C s 217 22.313823 8 C s
43 -18.087377 2 C s 160 -13.682536 6 C px
159 -11.581310 6 C s 304 -9.992033 11 C s
188 9.778304 7 C s 218 -7.970123 8 C px
130 -7.344883 5 C s 189 -6.818271 7 C px
Vector 110 Occ=0.000000D+00 E= 3.217792D-01
MO Center= -5.3D-01, -8.6D-01, 2.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 11.321187 8 C s 159 -9.405020 6 C s
304 8.693332 11 C s 218 -8.030619 8 C px
160 -7.457150 6 C px 276 -6.017208 10 C px
247 5.827628 9 C px 362 -5.594537 13 O s
189 -5.156180 7 C px 101 -5.018614 4 O s
Vector 111 Occ=0.000000D+00 E= 3.244709D-01
MO Center= -3.9D-01, 7.0D-01, -2.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 29.581860 1 C s 43 -28.387459 2 C s
159 14.708080 6 C s 217 -14.265338 8 C s
218 11.096413 8 C px 160 10.577246 6 C px
131 -9.052734 5 C px 275 8.273453 10 C s
277 -8.080111 10 C py 190 -7.888507 7 C py
Vector 112 Occ=0.000000D+00 E= 3.306413D-01
MO Center= 6.7D-01, -7.7D-01, -2.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 35.837595 8 C s 160 -20.275099 6 C px
43 -19.362270 2 C s 159 -18.756118 6 C s
189 -13.733232 7 C px 218 -12.746091 8 C px
14 11.927483 1 C s 188 11.459627 7 C s
130 -8.662158 5 C s 275 -7.741384 10 C s
Vector 113 Occ=0.000000D+00 E= 3.395062D-01
MO Center= 4.8D-02, 2.7D-01, 3.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.675356 1 C s 188 -13.868531 7 C s
217 -12.907376 8 C s 43 -11.577507 2 C s
304 11.510121 11 C s 160 11.314177 6 C px
132 11.158369 5 C py 44 9.961666 2 C px
276 9.501281 10 C px 411 7.945799 17 H s
Vector 114 Occ=0.000000D+00 E= 3.418420D-01
MO Center= 4.9D-01, 3.9D-01, -9.4D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.118017 1 C s 44 9.818374 2 C px
248 -9.372156 9 C py 304 -9.381361 11 C s
190 -7.003664 7 C py 217 6.802539 8 C s
131 6.655250 5 C px 161 6.480317 6 C py
132 -6.050849 5 C py 411 -5.740716 17 H s
Vector 115 Occ=0.000000D+00 E= 3.541537D-01
MO Center= -4.2D-01, -2.0D-02, 6.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.332285 4 O s 131 7.505524 5 C px
276 -5.930249 10 C px 247 5.831169 9 C px
218 -5.639285 8 C px 14 4.197854 1 C s
441 -4.200164 20 H s 132 -3.827645 5 C py
431 3.419259 19 H s 184 -3.003315 7 C s
Vector 116 Occ=0.000000D+00 E= 3.561892D-01
MO Center= -3.4D-01, -3.8D-01, -4.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -17.909542 2 C s 14 17.492328 1 C s
217 -13.141253 8 C s 159 11.739234 6 C s
190 -9.911678 7 C py 362 -7.382982 13 O s
277 -6.999929 10 C py 305 -6.642611 11 C px
275 6.345924 10 C s 160 6.014038 6 C px
Vector 117 Occ=0.000000D+00 E= 3.587705D-01
MO Center= 1.1D+00, -6.8D-01, -1.9D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 23.229374 7 C s 14 -19.554372 1 C s
304 -18.490421 11 C s 43 16.839349 2 C s
217 16.598359 8 C s 248 -11.726955 9 C py
189 -10.144172 7 C px 44 -9.739022 2 C px
130 -9.130070 5 C s 218 7.935403 8 C px
Vector 118 Occ=0.000000D+00 E= 3.644367D-01
MO Center= 1.7D-01, -7.9D-01, 3.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.856076 2 C s 14 -15.323831 1 C s
188 9.602515 7 C s 190 -8.021269 7 C py
246 -7.806972 9 C s 277 -7.502796 10 C py
304 -7.126720 11 C s 101 6.729399 4 O s
130 -6.396881 5 C s 44 -5.775320 2 C px
Vector 119 Occ=0.000000D+00 E= 3.729721D-01
MO Center= 4.2D-01, -5.7D-01, -1.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 22.016874 8 C s 160 -14.314483 6 C px
159 -13.123049 6 C s 362 -12.412596 13 O s
247 12.276876 9 C px 276 -10.651755 10 C px
218 -10.592211 8 C px 219 9.234888 8 C py
304 8.743579 11 C s 441 -8.262011 20 H s
Vector 120 Occ=0.000000D+00 E= 3.839410D-01
MO Center= -5.1D-01, 5.7D-01, -3.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.772299 1 C s 44 11.041357 2 C px
188 -6.457665 7 C s 160 5.707186 6 C px
217 -4.961593 8 C s 271 4.501177 10 C s
184 -3.560000 7 C s 101 -3.511388 4 O s
43 -3.487619 2 C s 102 3.471088 4 O px
Vector 121 Occ=0.000000D+00 E= 3.897313D-01
MO Center= 3.2D-01, 3.0D-01, -2.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 7.910243 5 C px 304 -7.898955 11 C s
218 7.242268 8 C px 44 6.788153 2 C px
271 -6.078432 10 C s 188 5.778809 7 C s
247 -5.284189 9 C px 43 5.165505 2 C s
130 -4.308116 5 C s 14 4.275374 1 C s
Vector 122 Occ=0.000000D+00 E= 4.015407D-01
MO Center= -1.4D+00, 1.8D-01, 5.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 25.644698 2 C s 14 -22.864811 1 C s
217 -18.822139 8 C s 160 12.839152 6 C px
44 -11.291126 2 C px 159 9.941579 6 C s
362 -9.511266 13 O s 304 7.930475 11 C s
450 7.610491 21 H s 189 6.110057 7 C px
Vector 123 Occ=0.000000D+00 E= 4.223789D-01
MO Center= 1.5D-01, 2.4D-01, 2.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 17.053620 8 C s 160 -12.363433 6 C px
159 -10.192048 6 C s 44 -8.108745 2 C px
190 8.027853 7 C py 218 -7.321442 8 C px
131 7.124329 5 C px 14 -6.616098 1 C s
188 6.514668 7 C s 276 -6.174776 10 C px
Vector 124 Occ=0.000000D+00 E= 4.274202D-01
MO Center= 2.9D-01, -1.2D+00, 8.7D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.869684 2 C s 159 -12.844392 6 C s
217 12.613237 8 C s 14 -11.980260 1 C s
304 10.211666 11 C s 190 7.149891 7 C py
189 -6.964219 7 C px 219 6.931750 8 C py
101 6.552206 4 O s 275 -6.389743 10 C s
Vector 125 Occ=0.000000D+00 E= 4.345542D-01
MO Center= -1.1D+00, 7.6D-02, -1.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 5.823803 5 C px 277 5.553829 10 C py
10 4.710514 1 C s 155 -3.968104 6 C s
247 3.975159 9 C px 39 3.757473 2 C s
304 3.646878 11 C s 72 -3.439921 3 O s
14 3.364201 1 C s 362 3.094027 13 O s
Vector 126 Occ=0.000000D+00 E= 4.418690D-01
MO Center= -2.6D-01, 5.0D-02, -1.7D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 17.150503 8 C s 188 12.142927 7 C s
160 -10.567418 6 C px 43 -9.468588 2 C s
130 -9.173768 5 C s 159 -8.633865 6 C s
277 -8.421232 10 C py 14 7.982952 1 C s
304 -7.727194 11 C s 126 6.439122 5 C s
Vector 127 Occ=0.000000D+00 E= 4.502143D-01
MO Center= -1.3D+00, 7.9D-01, -1.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 -7.449039 11 C s 188 6.907393 7 C s
72 5.969865 3 O s 131 5.772653 5 C px
242 -5.272866 9 C s 10 -5.211528 1 C s
248 -4.740208 9 C py 362 4.754897 13 O s
217 4.696571 8 C s 132 -3.758005 5 C py
Vector 128 Occ=0.000000D+00 E= 4.542671D-01
MO Center= 8.8D-01, 8.4D-01, 2.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 13.350157 11 C s 188 -10.786901 7 C s
242 6.180124 9 C s 247 6.177520 9 C px
217 -5.829808 8 C s 132 5.068239 5 C py
130 4.687412 5 C s 219 4.682546 8 C py
248 4.378456 9 C py 160 4.254658 6 C px
Vector 129 Occ=0.000000D+00 E= 4.774649D-01
MO Center= -4.3D-02, 1.2D-01, 5.5D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 11.704652 8 C s 160 -8.519671 6 C px
155 -6.644310 6 C s 189 -6.388637 7 C px
159 -6.194626 6 C s 333 5.134403 12 O s
271 -3.504808 10 C s 305 -3.498934 11 C px
43 -3.440080 2 C s 184 3.322654 7 C s
Vector 130 Occ=0.000000D+00 E= 4.779927D-01
MO Center= -8.0D-03, 5.1D-01, -6.1D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.710073 2 C s 14 -12.661145 1 C s
72 -6.671424 3 O s 101 -5.403959 4 O s
277 5.077911 10 C py 304 4.910461 11 C s
131 -4.600674 5 C px 213 -4.222075 8 C s
15 -3.712296 1 C px 188 -3.420801 7 C s
Vector 131 Occ=0.000000D+00 E= 4.868489D-01
MO Center= 1.4D-01, 2.2D-01, 1.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -30.103761 2 C s 14 29.480642 1 C s
217 25.390844 8 C s 160 -13.053793 6 C px
159 -10.872292 6 C s 44 10.541124 2 C px
188 10.230069 7 C s 304 -9.304915 11 C s
126 8.389013 5 C s 15 6.957538 1 C px
Vector 132 Occ=0.000000D+00 E= 4.965851D-01
MO Center= 1.3D+00, -1.2D-01, 2.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 14.393289 11 C s 43 13.141019 2 C s
14 -10.236534 1 C s 188 -9.668075 7 C s
300 8.138742 11 C s 131 6.538151 5 C px
247 5.929510 9 C px 333 -5.799087 12 O s
126 -5.750616 5 C s 219 4.768902 8 C py
Vector 133 Occ=0.000000D+00 E= 5.044419D-01
MO Center= 4.7D-01, 3.8D-01, 3.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 21.337649 8 C s 159 -18.128150 6 C s
43 -11.606082 2 C s 14 10.481719 1 C s
300 10.393454 11 C s 189 -9.266249 7 C px
190 8.249168 7 C py 160 -8.011810 6 C px
161 -7.753242 6 C py 219 7.534989 8 C py
Vector 134 Occ=0.000000D+00 E= 5.076578D-01
MO Center= -2.2D-01, 3.4D-01, 2.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.459358 1 C s 43 -10.311668 2 C s
217 8.431537 8 C s 126 -7.402893 5 C s
188 5.810529 7 C s 161 -5.308588 6 C py
277 -5.161884 10 C py 190 4.812115 7 C py
159 -4.591542 6 C s 44 4.164369 2 C px
Vector 135 Occ=0.000000D+00 E= 5.170825D-01
MO Center= -5.1D-01, 6.6D-01, 1.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 22.025087 7 C s 304 -15.339420 11 C s
217 12.223344 8 C s 14 -10.762641 1 C s
43 9.559354 2 C s 160 -9.520193 6 C px
130 -9.432865 5 C s 131 8.307521 5 C px
10 -8.059147 1 C s 246 -7.797074 9 C s
Vector 136 Occ=0.000000D+00 E= 5.331295D-01
MO Center= 1.4D+00, 3.8D-01, 2.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 12.573289 9 C s 213 -8.962457 8 C s
271 -7.269151 10 C s 184 6.806505 7 C s
188 6.598134 7 C s 101 6.399418 4 O s
304 -6.411730 11 C s 155 -5.891218 6 C s
131 5.786169 5 C px 190 -5.738052 7 C py
Vector 137 Occ=0.000000D+00 E= 5.365900D-01
MO Center= -1.8D-01, 1.9D-01, 4.6D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 15.444378 11 C s 188 -12.607858 7 C s
39 7.675657 2 C s 219 6.535490 8 C py
14 -6.307878 1 C s 213 -5.179408 8 C s
247 5.200772 9 C px 159 -5.071060 6 C s
10 -4.914969 1 C s 43 4.267109 2 C s
Vector 138 Occ=0.000000D+00 E= 5.472098D-01
MO Center= -1.6D+00, 3.0D-01, -1.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 7.728605 7 C s 304 -7.595819 11 C s
10 -6.195645 1 C s 159 5.265854 6 C s
219 -4.203517 8 C py 300 -3.768829 11 C s
247 -3.487066 9 C px 11 2.917507 1 C px
44 -2.701275 2 C px 189 2.713454 7 C px
Vector 139 Occ=0.000000D+00 E= 5.534629D-01
MO Center= -1.3D+00, 5.1D-01, -4.6D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 7.249243 7 C s 304 -6.863275 11 C s
10 -6.108534 1 C s 131 5.743904 5 C px
155 -3.963573 6 C s 184 3.837904 7 C s
126 3.771328 5 C s 14 3.662781 1 C s
160 -3.472104 6 C px 247 -3.367348 9 C px
Vector 140 Occ=0.000000D+00 E= 5.540855D-01
MO Center= -1.2D+00, 8.5D-01, 3.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.051000 1 C s 304 -6.953431 11 C s
159 6.545772 6 C s 188 6.443937 7 C s
14 -6.096387 1 C s 39 -4.363470 2 C s
217 -4.201135 8 C s 219 -3.855045 8 C py
44 -3.780735 2 C px 275 3.374859 10 C s
Vector 141 Occ=0.000000D+00 E= 5.610859D-01
MO Center= -9.8D-02, 3.1D-01, 1.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 20.933927 8 C s 159 -16.341645 6 C s
39 -11.737426 2 C s 189 -10.154678 7 C px
14 7.359338 1 C s 300 7.009485 11 C s
275 -6.946195 10 C s 219 6.807174 8 C py
190 6.730396 7 C py 161 -6.575165 6 C py
Vector 142 Occ=0.000000D+00 E= 5.658446D-01
MO Center= 1.2D+00, 5.1D-01, 8.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 15.047997 11 C s 188 -11.583203 7 C s
14 -8.483110 1 C s 159 -7.457789 6 C s
219 6.707402 8 C py 10 -5.590309 1 C s
44 -5.338826 2 C px 132 5.094440 5 C py
246 5.022789 9 C s 271 4.935430 10 C s
Vector 143 Occ=0.000000D+00 E= 5.776647D-01
MO Center= -1.1D+00, 4.3D-01, 1.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 22.544236 8 C s 39 14.456705 2 C s
159 -11.498154 6 C s 188 10.939063 7 C s
160 -10.618771 6 C px 189 -8.979921 7 C px
161 -8.188365 6 C py 10 -7.051897 1 C s
14 -7.063084 1 C s 190 6.581277 7 C py
Vector 144 Occ=0.000000D+00 E= 5.844549D-01
MO Center= -1.3D+00, 7.4D-01, -1.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.851685 5 C s 14 7.113853 1 C s
217 -5.699124 8 C s 277 -5.119006 10 C py
44 4.964418 2 C px 39 -4.931253 2 C s
159 4.597501 6 C s 304 -4.200494 11 C s
190 -3.974403 7 C py 219 -3.551578 8 C py
Vector 145 Occ=0.000000D+00 E= 5.994065D-01
MO Center= 6.7D-01, 1.1D+00, 3.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -12.540088 7 C s 43 -12.018240 2 C s
304 11.886993 11 C s 14 11.493064 1 C s
155 -10.114180 6 C s 184 9.625698 7 C s
159 -6.704589 6 C s 213 -6.466990 8 C s
219 5.895580 8 C py 271 5.614412 10 C s
Vector 146 Occ=0.000000D+00 E= 6.068409D-01
MO Center= 4.8D-01, 4.1D-01, 2.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 6.719395 11 C s 43 5.713912 2 C s
217 5.711316 8 C s 131 5.250545 5 C px
44 4.392462 2 C px 304 -3.853452 11 C s
218 3.307452 8 C px 160 -3.245077 6 C px
132 -3.112254 5 C py 126 -2.764101 5 C s
Vector 147 Occ=0.000000D+00 E= 6.127379D-01
MO Center= 5.0D-01, 2.4D-01, 3.6D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.413348 1 C s 39 5.337249 2 C s
300 -5.228252 11 C s 44 5.012469 2 C px
242 5.000789 9 C s 184 -4.777589 7 C s
43 -4.721126 2 C s 159 -4.550487 6 C s
126 -4.371818 5 C s 155 4.143684 6 C s
Vector 148 Occ=0.000000D+00 E= 6.250140D-01
MO Center= 1.2D+00, 7.1D-01, 2.0D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 12.072056 8 C s 159 -10.074555 6 C s
43 -8.009310 2 C s 213 -6.602378 8 C s
304 6.134668 11 C s 189 -5.595126 7 C px
219 5.494728 8 C py 126 -5.251927 5 C s
160 -5.109432 6 C px 39 -5.052546 2 C s
Vector 149 Occ=0.000000D+00 E= 6.319062D-01
MO Center= 5.8D-01, 2.5D-01, 3.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.197155 1 C s 43 -11.923089 2 C s
213 -11.420970 8 C s 217 10.919314 8 C s
184 9.692961 7 C s 242 7.364714 9 C s
160 -7.022482 6 C px 450 -6.365477 21 H s
271 -5.860683 10 C s 159 -5.262885 6 C s
Vector 150 Occ=0.000000D+00 E= 6.364277D-01
MO Center= -1.0D-01, 1.5D-01, 5.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.739237 5 C s 10 7.389312 1 C s
155 -6.626776 6 C s 184 6.445366 7 C s
39 -5.679336 2 C s 300 5.210607 11 C s
14 4.539623 1 C s 159 -3.843780 6 C s
213 -3.585780 8 C s 276 2.831515 10 C px
Vector 151 Occ=0.000000D+00 E= 6.390724D-01
MO Center= 3.1D-01, 6.6D-02, -2.2D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.943529 1 C s 43 -13.603570 2 C s
304 -11.592574 11 C s 188 11.020570 7 C s
39 -6.501279 2 C s 217 6.461290 8 C s
300 -6.416188 11 C s 450 -5.366826 21 H s
44 5.132079 2 C px 219 -5.067079 8 C py
Vector 152 Occ=0.000000D+00 E= 6.439030D-01
MO Center= 1.2D+00, 8.8D-01, 5.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 11.531485 11 C s 190 10.146273 7 C py
159 -9.949327 6 C s 131 9.675070 5 C px
247 7.575647 9 C px 218 -7.046833 8 C px
160 -6.991731 6 C px 188 -6.483786 7 C s
43 6.397941 2 C s 217 6.244947 8 C s
Vector 153 Occ=0.000000D+00 E= 6.491429D-01
MO Center= 2.5D-01, 3.0D-01, 1.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.228118 1 C s 43 -13.076397 2 C s
159 11.123985 6 C s 304 -10.826645 11 C s
217 -10.465508 8 C s 190 -9.392042 7 C py
160 7.637969 6 C px 10 7.477764 1 C s
155 -7.206768 6 C s 213 6.909154 8 C s
Vector 154 Occ=0.000000D+00 E= 6.577013D-01
MO Center= -9.4D-01, 6.5D-01, -1.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 26.334985 1 C s 43 -17.553731 2 C s
217 9.798935 8 C s 159 -9.612121 6 C s
188 -8.241010 7 C s 190 8.205130 7 C py
44 8.001331 2 C px 10 7.351406 1 C s
304 7.276689 11 C s 160 -6.153857 6 C px
Vector 155 Occ=0.000000D+00 E= 6.710808D-01
MO Center= 1.6D+00, 1.0D+00, 2.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 -10.369903 8 C px 161 9.573402 6 C py
14 -7.276977 1 C s 184 7.264852 7 C s
242 -7.221640 9 C s 188 -6.977503 7 C s
304 6.982564 11 C s 247 5.845745 9 C px
430 5.461452 19 H s 431 5.251391 19 H s
Vector 156 Occ=0.000000D+00 E= 6.733646D-01
MO Center= 3.0D-01, 1.9D-01, -2.0D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -13.997731 2 C s 14 13.856735 1 C s
217 -10.158257 8 C s 39 -6.527543 2 C s
160 6.466500 6 C px 159 5.624436 6 C s
188 -5.244063 7 C s 189 5.176390 7 C px
248 4.789108 9 C py 132 4.452553 5 C py
Vector 157 Occ=0.000000D+00 E= 6.766145D-01
MO Center= 1.3D+00, -1.8D-01, 6.0D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 18.525132 8 C s 159 -13.670944 6 C s
189 -11.879670 7 C px 14 11.778261 1 C s
219 10.843055 8 C py 248 -8.377100 9 C py
131 7.828655 5 C px 247 7.773017 9 C px
126 -7.702069 5 C s 39 -7.402578 2 C s
Vector 158 Occ=0.000000D+00 E= 6.786967D-01
MO Center= 1.7D-01, 4.8D-01, -3.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 13.713238 8 C s 213 -11.052377 8 C s
159 -10.400250 6 C s 189 -7.054051 7 C px
39 6.735455 2 C s 155 5.589096 6 C s
126 5.429392 5 C s 300 5.383222 11 C s
160 -4.444266 6 C px 218 -4.280499 8 C px
Vector 159 Occ=0.000000D+00 E= 6.928468D-01
MO Center= 1.0D+00, 6.7D-03, 1.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 14.494011 5 C s 188 10.447420 7 C s
242 9.686943 9 C s 300 8.844248 11 C s
248 -8.553879 9 C py 184 -7.135457 7 C s
217 6.866552 8 C s 276 -6.513896 10 C px
304 -6.496823 11 C s 218 -6.234966 8 C px
Vector 160 Occ=0.000000D+00 E= 6.942915D-01
MO Center= 6.8D-01, 5.5D-01, -3.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -13.447947 2 C s 14 13.019271 1 C s
155 6.295065 6 C s 44 5.254981 2 C px
131 -5.222022 5 C px 184 -5.110239 7 C s
213 -5.102943 8 C s 218 -4.968313 8 C px
161 4.109177 6 C py 277 -3.912873 10 C py
Vector 161 Occ=0.000000D+00 E= 7.030345D-01
MO Center= 7.5D-01, 7.2D-01, 2.2D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.012229 8 C s 155 -5.165835 6 C s
126 4.596328 5 C s 450 -4.138160 21 H s
131 4.107860 5 C px 39 4.039660 2 C s
10 -3.818622 1 C s 271 -3.556295 10 C s
188 2.789916 7 C s 103 -2.652414 4 O py
Vector 162 Occ=0.000000D+00 E= 7.090402D-01
MO Center= 9.4D-01, -2.0D-01, 3.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 16.630022 11 C s 242 9.834039 9 C s
271 -9.846987 10 C s 362 -9.777079 13 O s
184 -9.633100 7 C s 450 6.482186 21 H s
277 -5.972283 10 C py 190 -5.222493 7 C py
188 4.844979 7 C s 276 -4.425221 10 C px
Vector 163 Occ=0.000000D+00 E= 7.189308D-01
MO Center= 1.2D+00, 2.4D-02, 1.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 18.646061 8 C s 160 -15.084223 6 C px
188 14.352271 7 C s 304 -10.579028 11 C s
213 -10.483941 8 C s 300 -10.159429 11 C s
130 -9.947216 5 C s 276 -8.653674 10 C px
159 -8.422178 6 C s 218 -8.223863 8 C px
Vector 164 Occ=0.000000D+00 E= 7.252179D-01
MO Center= 4.0D-02, 1.4D-01, -8.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.271269 2 C s 126 5.015362 5 C s
271 4.849721 10 C s 155 -4.617605 6 C s
131 4.419862 5 C px 362 4.440761 13 O s
184 3.925972 7 C s 450 -3.496014 21 H s
10 -3.398329 1 C s 217 3.175224 8 C s
Vector 165 Occ=0.000000D+00 E= 7.424407D-01
MO Center= -3.2D-01, 7.1D-02, 2.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.334763 1 C s 43 -8.644939 2 C s
304 -8.460280 11 C s 188 6.928920 7 C s
10 -6.231029 1 C s 271 5.864164 10 C s
242 -5.584529 9 C s 217 5.106814 8 C s
160 -4.509735 6 C px 362 4.518774 13 O s
Vector 166 Occ=0.000000D+00 E= 7.521506D-01
MO Center= 5.1D-01, -2.0D-01, -9.5D-03, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.302503 2 C s 131 6.812621 5 C px
271 -6.739662 10 C s 155 5.237912 6 C s
14 4.346352 1 C s 301 4.164571 11 C px
10 -4.124767 1 C s 242 -3.929236 9 C s
44 3.829700 2 C px 213 3.664198 8 C s
Vector 167 Occ=0.000000D+00 E= 7.560746D-01
MO Center= 1.2D+00, -2.1D-02, 1.3D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -7.994235 2 C s 14 7.900536 1 C s
217 -6.507236 8 C s 160 5.160339 6 C px
450 4.980775 21 H s 271 -4.613765 10 C s
188 -4.211117 7 C s 130 3.553334 5 C s
131 -3.217345 5 C px 159 3.229572 6 C s
Vector 168 Occ=0.000000D+00 E= 7.645511D-01
MO Center= 4.4D-01, -8.4D-01, 2.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 8.353324 11 C s 188 -7.698955 7 C s
14 7.544146 1 C s 302 -7.448960 11 C py
184 6.580523 7 C s 273 -5.872417 10 C py
272 -5.573939 10 C px 43 -5.127310 2 C s
243 -5.066989 9 C px 215 -4.480478 8 C py
Vector 169 Occ=0.000000D+00 E= 7.739777D-01
MO Center= -6.4D-01, 1.6D-01, 1.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 20.699812 8 C s 10 -13.637451 1 C s
159 -13.690257 6 C s 160 -13.122954 6 C px
190 9.487077 7 C py 39 9.227343 2 C s
304 8.158775 11 C s 218 -7.805083 8 C px
189 -7.563966 7 C px 102 -7.347377 4 O px
Vector 170 Occ=0.000000D+00 E= 7.841047D-01
MO Center= -5.6D-01, 3.8D-01, 8.9D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 8.435121 7 C s 242 8.099324 9 C s
126 7.955722 5 C s 304 -7.821587 11 C s
271 -7.235897 10 C s 213 -5.356902 8 C s
132 -5.199901 5 C py 190 -5.201751 7 C py
276 -5.106457 10 C px 39 -4.366809 2 C s
Vector 171 Occ=0.000000D+00 E= 8.004995D-01
MO Center= 1.3D+00, 7.0D-01, 2.9D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.557942 5 C s 242 10.455040 9 C s
159 9.898967 6 C s 271 -7.882989 10 C s
304 -7.881432 11 C s 188 7.818751 7 C s
184 7.453776 7 C s 155 -7.234063 6 C s
39 7.176467 2 C s 217 -6.878329 8 C s
Vector 172 Occ=0.000000D+00 E= 8.028518D-01
MO Center= 1.1D+00, 3.1D-01, 1.7D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -10.491113 6 C s 126 9.916220 5 C s
271 -8.109185 10 C s 14 -5.783784 1 C s
188 5.708753 7 C s 184 5.566413 7 C s
247 -5.285451 9 C px 159 5.235879 6 C s
304 -5.073410 11 C s 213 -4.891043 8 C s
Vector 173 Occ=0.000000D+00 E= 8.229119D-01
MO Center= 6.1D-01, 5.9D-01, 2.1D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 17.668414 8 C s 126 13.244232 5 C s
159 -10.387163 6 C s 160 -10.423763 6 C px
101 -9.780817 4 O s 39 8.463512 2 C s
189 -7.998748 7 C px 271 -6.935807 10 C s
10 -6.655977 1 C s 14 -6.519855 1 C s
Vector 174 Occ=0.000000D+00 E= 8.410449D-01
MO Center= -4.9D-01, 1.1D-01, 7.1D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -9.444844 10 C s 101 9.101566 4 O s
217 8.489569 8 C s 39 -5.920211 2 C s
160 -5.523101 6 C px 10 4.723712 1 C s
43 -4.691550 2 C s 185 4.114621 7 C px
41 4.032905 2 C py 156 3.953777 6 C px
Vector 175 Occ=0.000000D+00 E= 8.607467D-01
MO Center= -1.0D+00, 7.4D-02, 3.4D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.040059 2 C s 14 -6.786963 1 C s
10 3.970058 1 C s 188 3.738230 7 C s
300 -3.604446 11 C s 242 -3.529685 9 C s
271 3.073960 10 C s 301 -3.036910 11 C px
40 2.841861 2 C px 450 -2.708395 21 H s
Vector 176 Occ=0.000000D+00 E= 8.661359D-01
MO Center= -2.1D-01, -2.0D-01, 1.5D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 14.730997 8 C s 188 12.841731 7 C s
304 -10.743077 11 C s 160 -9.121050 6 C px
362 9.059881 13 O s 39 -8.893073 2 C s
43 -8.783592 2 C s 10 7.457292 1 C s
301 6.835927 11 C px 300 -5.380875 11 C s
Vector 177 Occ=0.000000D+00 E= 8.757019D-01
MO Center= -1.9D+00, 1.6D-02, -8.6D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.834746 2 C s 10 5.833837 1 C s
450 5.741258 21 H s 14 -5.696776 1 C s
101 -5.673704 4 O s 362 -5.117669 13 O s
131 5.000080 5 C px 40 3.560446 2 C px
104 3.418634 4 O pz 155 2.966352 6 C s
Vector 178 Occ=0.000000D+00 E= 8.884170D-01
MO Center= -1.0D+00, 3.0D-01, -4.1D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 8.343076 5 C py 272 -8.289999 10 C px
155 -6.991620 6 C s 217 6.914212 8 C s
242 5.450441 9 C s 159 -4.974836 6 C s
304 4.369314 11 C s 160 -4.181656 6 C px
184 3.898651 7 C s 190 3.798795 7 C py
Vector 179 Occ=0.000000D+00 E= 8.922880D-01
MO Center= 3.7D-01, -4.1D-01, 2.4D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.155622 6 C s 217 -4.735742 8 C s
14 4.598533 1 C s 271 3.814172 10 C s
159 3.597948 6 C s 128 -3.575811 5 C py
304 -3.548143 11 C s 10 3.438857 1 C s
126 -3.399041 5 C s 301 3.412922 11 C px
Vector 180 Occ=0.000000D+00 E= 8.991853D-01
MO Center= 6.4D-01, 2.5D-01, 1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 14.017664 10 C s 155 -7.974572 6 C s
300 -7.732348 11 C s 126 5.648453 5 C s
242 -5.659157 9 C s 243 5.252575 9 C px
273 -4.903388 10 C py 301 -4.788865 11 C px
131 -4.287741 5 C px 186 -3.993698 7 C py
Vector 181 Occ=0.000000D+00 E= 9.379744D-01
MO Center= 2.0D-01, 2.2D-01, 1.8D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 10.434983 8 C s 271 9.031852 10 C s
14 7.762709 1 C s 155 -7.709896 6 C s
43 -6.828682 2 C s 39 -6.533132 2 C s
188 5.718152 7 C s 128 5.615159 5 C py
160 -5.544279 6 C px 101 5.485755 4 O s
Vector 182 Occ=0.000000D+00 E= 9.558453D-01
MO Center= -8.0D-01, -8.0D-02, 6.7D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.881320 8 C s 188 5.783559 7 C s
160 -5.478086 6 C px 131 5.255546 5 C px
101 -5.130395 4 O s 242 4.252988 9 C s
272 -4.209294 10 C px 43 3.974523 2 C s
130 -3.780415 5 C s 304 -3.714729 11 C s
Vector 183 Occ=0.000000D+00 E= 9.603433D-01
MO Center= 3.6D-01, 3.1D-01, 4.1D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.974063 4 O s 242 -5.495971 9 C s
272 5.459972 10 C px 128 -5.212611 5 C py
243 5.186131 9 C px 14 5.000911 1 C s
156 -4.992016 6 C px 214 -4.556436 8 C px
304 -4.416969 11 C s 127 4.391537 5 C px
Vector 184 Occ=0.000000D+00 E= 9.679804D-01
MO Center= -4.5D-01, 5.6D-01, 2.6D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.653360 5 C s 273 -7.609657 10 C py
127 6.722115 5 C px 271 -6.341156 10 C s
128 -5.033538 5 C py 272 4.858392 10 C px
188 4.289235 7 C s 362 -4.256271 13 O s
304 -3.500429 11 C s 450 3.323521 21 H s
Vector 185 Occ=0.000000D+00 E= 9.825392D-01
MO Center= 8.2D-01, 1.9D-01, 2.2D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.366023 9 C s 126 -5.742993 5 C s
272 -5.322588 10 C px 213 -4.313050 8 C s
188 -4.236740 7 C s 243 -3.863063 9 C px
217 -3.831336 8 C s 101 3.550451 4 O s
304 3.427978 11 C s 214 3.055662 8 C px
Vector 186 Occ=0.000000D+00 E= 9.860153D-01
MO Center= -3.8D-01, 7.0D-01, 8.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 11.460766 5 C s 43 -7.375747 2 C s
242 -6.806116 9 C s 14 6.218852 1 C s
272 6.247976 10 C px 128 -5.698339 5 C py
271 -5.519225 10 C s 217 4.807281 8 C s
156 -4.711121 6 C px 160 -4.219522 6 C px
Vector 187 Occ=0.000000D+00 E= 1.014042D+00
MO Center= 1.6D-01, -4.5D-01, 1.7D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 10.919947 10 C px 188 6.857347 7 C s
128 -6.609675 5 C py 301 -6.426017 11 C px
126 6.161795 5 C s 101 -6.012620 4 O s
243 5.622941 9 C px 362 -5.471333 13 O s
242 -5.435503 9 C s 304 -5.305478 11 C s
Vector 188 Occ=0.000000D+00 E= 1.026253D+00
MO Center= -1.2D+00, 5.2D-02, 2.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.696110 2 C s 14 -7.420992 1 C s
39 5.256092 2 C s 300 4.618622 11 C s
126 4.199406 5 C s 101 -4.059015 4 O s
159 4.043646 6 C s 272 4.034635 10 C px
217 -3.964444 8 C s 304 -3.955727 11 C s
Vector 189 Occ=0.000000D+00 E= 1.028146D+00
MO Center= 3.7D-01, -8.6D-03, 1.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.931496 7 C s 242 4.452214 9 C s
213 -4.305969 8 C s 300 3.803698 11 C s
271 -3.689827 10 C s 214 3.570949 8 C px
155 -3.139584 6 C s 243 -2.981108 9 C px
186 -2.953151 7 C py 126 -2.847843 5 C s
Vector 190 Occ=0.000000D+00 E= 1.033522D+00
MO Center= -9.4D-02, -2.7D-01, 4.4D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 13.796746 10 C s 184 -10.790657 7 C s
213 7.832475 8 C s 155 7.287957 6 C s
126 -6.537667 5 C s 300 -6.481252 11 C s
242 -6.403206 9 C s 43 -5.873919 2 C s
304 -5.563816 11 C s 186 5.342090 7 C py
Vector 191 Occ=0.000000D+00 E= 1.036815D+00
MO Center= -1.9D-01, 3.1D-01, -5.0D-03, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 11.954840 5 C s 272 9.680680 10 C px
128 -8.342423 5 C py 273 -7.611732 10 C py
242 -6.646979 9 C s 271 -5.214054 10 C s
155 5.146386 6 C s 184 -3.889535 7 C s
301 -3.481323 11 C px 244 3.195578 9 C py
Vector 192 Occ=0.000000D+00 E= 1.064066D+00
MO Center= 6.5D-01, 2.6D-01, 4.1D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.223988 5 C s 39 3.408633 2 C s
155 -2.703897 6 C s 97 -2.564655 4 O s
131 2.143620 5 C px 273 -1.953943 10 C py
129 -1.810854 5 C pz 101 -1.632776 4 O s
158 1.640766 6 C pz 271 -1.562743 10 C s
Vector 193 Occ=0.000000D+00 E= 1.066715D+00
MO Center= 8.8D-01, -5.8D-01, 8.0D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 5.127650 10 C s 300 -5.029670 11 C s
101 -4.398030 4 O s 217 3.893624 8 C s
126 3.759836 5 C s 333 2.662389 12 O s
188 2.350466 7 C s 362 2.262418 13 O s
243 2.207361 9 C px 159 -2.004658 6 C s
Vector 194 Occ=0.000000D+00 E= 1.080947D+00
MO Center= -8.3D-01, -1.9D-01, 1.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 5.807608 5 C px 213 3.901125 8 C s
272 -3.275954 10 C px 155 3.071891 6 C s
271 -2.965826 10 C s 44 2.877477 2 C px
160 -2.637782 6 C px 12 2.560788 1 C py
40 2.552480 2 C px 159 -2.494643 6 C s
Vector 195 Occ=0.000000D+00 E= 1.089838D+00
MO Center= 7.5D-01, 2.7D-01, 2.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -8.013879 2 C s 14 7.948967 1 C s
271 -6.288343 10 C s 242 4.910444 9 C s
304 -4.692249 11 C s 126 4.318226 5 C s
44 4.197435 2 C px 358 -3.571658 13 O s
217 3.456113 8 C s 300 3.430986 11 C s
Vector 196 Occ=0.000000D+00 E= 1.094695D+00
MO Center= 3.0D-01, -8.1D-01, -3.7D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 13.289709 8 C s 242 -12.787618 9 C s
159 -9.739995 6 C s 300 9.762406 11 C s
272 7.754946 10 C px 160 -6.468282 6 C px
189 -6.114823 7 C px 14 -5.161567 1 C s
273 4.931354 10 C py 219 4.717703 8 C py
Vector 197 Occ=0.000000D+00 E= 1.101450D+00
MO Center= 3.6D-01, 6.7D-01, -1.6D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.411112 5 C s 155 -8.746000 6 C s
184 7.290228 7 C s 271 -6.104826 10 C s
213 -5.949614 8 C s 43 -5.746058 2 C s
14 5.560439 1 C s 217 3.854123 8 C s
273 -3.707028 10 C py 127 3.566936 5 C px
Vector 198 Occ=0.000000D+00 E= 1.110247D+00
MO Center= -3.3D-01, 7.3D-01, -2.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.747240 5 C s 271 -5.243120 10 C s
72 -4.546469 3 O s 217 -4.441698 8 C s
159 3.524759 6 C s 14 3.456797 1 C s
184 3.163447 7 C s 189 2.941610 7 C px
44 2.909748 2 C px 155 -2.354930 6 C s
Vector 199 Occ=0.000000D+00 E= 1.118005D+00
MO Center= -1.1D+00, 6.9D-01, -4.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.702406 5 C s 273 -5.439878 10 C py
127 4.933751 5 C px 217 -4.910928 8 C s
159 4.581335 6 C s 72 4.411538 3 O s
304 -4.381896 11 C s 39 -3.624193 2 C s
188 3.590937 7 C s 300 -3.465595 11 C s
Vector 200 Occ=0.000000D+00 E= 1.122001D+00
MO Center= 6.1D-02, 4.4D-01, 1.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.815204 5 C s 273 -9.182811 10 C py
127 8.666479 5 C px 271 -8.480121 10 C s
43 -8.084953 2 C s 300 -7.791078 11 C s
14 6.603274 1 C s 155 -6.532941 6 C s
157 4.279187 6 C py 362 -3.018994 13 O s
Vector 201 Occ=0.000000D+00 E= 1.134723D+00
MO Center= -1.4D-01, 2.1D-01, 5.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -22.584716 9 C s 213 21.717353 8 C s
184 -19.874894 7 C s 155 18.498334 6 C s
271 14.608380 10 C s 126 -10.905278 5 C s
214 -10.349598 8 C px 186 8.616868 7 C py
244 -8.565682 9 C py 127 -8.252677 5 C px
Vector 202 Occ=0.000000D+00 E= 1.143432D+00
MO Center= -6.2D-01, 9.9D-01, -3.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.494299 7 C s 155 -7.490405 6 C s
10 -6.559477 1 C s 126 6.349022 5 C s
213 -5.528519 8 C s 271 -5.496097 10 C s
188 4.870018 7 C s 242 4.797729 9 C s
43 3.877054 2 C s 130 -3.785976 5 C s
Vector 203 Occ=0.000000D+00 E= 1.147055D+00
MO Center= -8.9D-02, -1.2D+00, -8.7D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -13.688779 7 C s 242 -13.677094 9 C s
155 13.528326 6 C s 213 13.222567 8 C s
271 6.613150 10 C s 214 -6.283575 8 C px
186 5.900546 7 C py 126 -5.725127 5 C s
272 5.491690 10 C px 244 -4.495322 9 C py
Vector 204 Occ=0.000000D+00 E= 1.152551D+00
MO Center= -2.6D-01, -8.4D-01, 6.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 10.033495 13 O s 304 8.816706 11 C s
217 8.642203 8 C s 159 -8.228476 6 C s
126 -5.997001 5 C s 271 5.880476 10 C s
272 -5.681429 10 C px 188 -4.651059 7 C s
128 4.607654 5 C py 189 -4.501508 7 C px
Vector 205 Occ=0.000000D+00 E= 1.164480D+00
MO Center= 3.4D-01, -2.8D-01, -1.3D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 13.328216 11 C s 155 -10.324584 6 C s
213 -10.284334 8 C s 271 -7.903096 10 C s
242 6.764486 9 C s 126 5.275308 5 C s
43 4.977774 2 C s 214 4.994870 8 C px
184 4.866581 7 C s 273 4.592145 10 C py
Vector 206 Occ=0.000000D+00 E= 1.173094D+00
MO Center= -1.4D+00, 4.9D-01, -1.5D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.119445 5 C s 242 11.483927 9 C s
213 -9.937621 8 C s 155 -9.632803 6 C s
217 7.559452 8 C s 39 5.569216 2 C s
271 -5.395606 10 C s 160 -5.154586 6 C px
244 4.893348 9 C py 159 -4.543893 6 C s
Vector 207 Occ=0.000000D+00 E= 1.176826D+00
MO Center= 2.0D-01, -1.7D+00, -1.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 9.905918 6 C s 184 -7.400830 7 C s
271 6.825515 10 C s 213 6.659645 8 C s
333 -6.166589 12 O s 242 -5.510574 9 C s
305 5.302671 11 C px 217 5.189768 8 C s
362 4.857111 13 O s 159 -4.063768 6 C s
Vector 208 Occ=0.000000D+00 E= 1.191075D+00
MO Center= -4.7D-01, -4.7D-01, -1.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 14.569011 6 C s 126 -12.073776 5 C s
213 11.447700 8 C s 242 -11.412379 9 C s
184 -10.695914 7 C s 271 9.336738 10 C s
157 -6.436256 6 C py 186 6.130824 7 C py
188 -5.977995 7 C s 214 -4.958774 8 C px
Vector 209 Occ=0.000000D+00 E= 1.198104D+00
MO Center= 3.2D-01, -9.8D-01, -3.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -22.441175 9 C s 155 20.403269 6 C s
184 -17.743161 7 C s 271 15.565949 10 C s
213 12.883292 8 C s 126 -9.915560 5 C s
127 -8.636083 5 C px 272 8.609805 10 C px
243 7.677413 9 C px 304 -7.461038 11 C s
Vector 210 Occ=0.000000D+00 E= 1.201554D+00
MO Center= 7.8D-01, -2.4D-01, 2.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.683908 8 C s 271 -5.489564 10 C s
184 4.092822 7 C s 156 -3.813788 6 C px
242 3.581874 9 C s 238 -3.338157 9 C s
243 -3.345611 9 C px 215 -3.205747 8 C py
450 -2.476307 21 H s 39 -2.277617 2 C s
Vector 211 Occ=0.000000D+00 E= 1.209297D+00
MO Center= 3.0D-02, -2.4D-01, -8.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 11.748652 9 C s 155 -10.535823 6 C s
272 -6.589001 10 C px 271 6.359481 10 C s
128 5.382537 5 C py 304 5.034006 11 C s
39 4.742354 2 C s 14 4.318913 1 C s
43 -4.021004 2 C s 126 3.913299 5 C s
Vector 212 Occ=0.000000D+00 E= 1.222356D+00
MO Center= -1.5D+00, 7.3D-01, -2.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.083527 1 C s 43 -12.851622 2 C s
217 8.583896 8 C s 184 6.229794 7 C s
271 -5.887842 10 C s 126 4.976741 5 C s
159 -4.583193 6 C s 128 -4.507188 5 C py
68 -4.399461 3 O s 39 4.340018 2 C s
Vector 213 Occ=0.000000D+00 E= 1.227791D+00
MO Center= 5.9D-01, 4.9D-01, 1.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 24.968087 5 C s 213 -24.419614 8 C s
184 19.457892 7 C s 273 -11.148148 10 C py
242 10.186556 9 C s 271 -9.687847 10 C s
214 8.911338 8 C px 186 -8.669478 7 C py
244 8.365450 9 C py 155 -7.251292 6 C s
Vector 214 Occ=0.000000D+00 E= 1.237190D+00
MO Center= -9.8D-01, 8.1D-01, 8.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 18.321758 5 C s 213 -14.648887 8 C s
242 11.680159 9 C s 271 -10.544850 10 C s
14 8.153932 1 C s 155 -7.663199 6 C s
184 7.181953 7 C s 273 -6.525220 10 C py
127 6.097083 5 C px 157 5.339678 6 C py
Vector 215 Occ=0.000000D+00 E= 1.238294D+00
MO Center= 5.7D-02, 3.5D-03, -1.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 22.242547 10 C s 184 -18.457775 7 C s
155 15.792265 6 C s 213 12.940356 8 C s
126 -11.078156 5 C s 242 -10.442185 9 C s
300 -8.590263 11 C s 14 6.620266 1 C s
214 -6.552345 8 C px 185 5.909791 7 C px
Vector 216 Occ=0.000000D+00 E= 1.253234D+00
MO Center= -2.3D-01, 3.2D-01, -1.4D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 17.298029 5 C s 273 -14.165341 10 C py
300 -12.093568 11 C s 155 -10.432626 6 C s
213 -8.951249 8 C s 127 8.691647 5 C px
242 7.798523 9 C s 184 7.626627 7 C s
39 -7.359003 2 C s 271 -7.173858 10 C s
Vector 217 Occ=0.000000D+00 E= 1.271341D+00
MO Center= -3.2D-01, 1.7D-02, 3.0D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.889973 8 C s 217 -5.733156 8 C s
126 4.791019 5 C s 159 4.559042 6 C s
450 -4.371959 21 H s 128 -3.704113 5 C py
156 -3.689189 6 C px 304 -3.266075 11 C s
10 -3.231764 1 C s 185 -3.113424 7 C px
Vector 218 Occ=0.000000D+00 E= 1.275040D+00
MO Center= 4.1D-01, 5.8D-01, 1.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 11.466570 7 C s 155 -8.146699 6 C s
271 -7.313838 10 C s 14 6.968178 1 C s
188 -6.241379 7 C s 10 6.070449 1 C s
156 -5.078404 6 C px 217 -4.536571 8 C s
304 4.397341 11 C s 127 4.086822 5 C px
Vector 219 Occ=0.000000D+00 E= 1.287907D+00
MO Center= 2.8D-01, 4.9D-01, 6.5D-03, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.528876 1 C s 242 7.952386 9 C s
44 5.097375 2 C px 217 -5.042457 8 C s
43 -5.005123 2 C s 155 -4.918915 6 C s
215 4.692048 8 C py 185 -4.073544 7 C px
159 3.621368 6 C s 127 3.491728 5 C px
Vector 220 Occ=0.000000D+00 E= 1.299755D+00
MO Center= 9.7D-02, -3.5D-01, 9.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 14.548848 7 C s 304 -12.194686 11 C s
271 10.760249 10 C s 184 -8.820599 7 C s
277 -6.859771 10 C py 128 6.687885 5 C py
213 5.815202 8 C s 219 -5.746532 8 C py
246 -5.765973 9 C s 160 -5.550232 6 C px
Vector 221 Occ=0.000000D+00 E= 1.305766D+00
MO Center= 7.4D-01, 3.1D-01, 7.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.831933 5 C s 271 -10.256497 10 C s
39 -7.945615 2 C s 213 -7.974715 8 C s
215 7.079189 8 C py 244 6.840355 9 C py
242 6.408009 9 C s 272 5.548421 10 C px
185 -5.403794 7 C px 188 5.254538 7 C s
Vector 222 Occ=0.000000D+00 E= 1.320620D+00
MO Center= 6.4D-01, -4.8D-01, 1.4D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 19.222994 5 C s 271 -15.128776 10 C s
300 -14.862928 11 C s 242 9.591402 9 C s
217 -9.445189 8 C s 159 9.242882 6 C s
273 -7.779982 10 C py 14 -7.160889 1 C s
188 6.492585 7 C s 219 -5.797609 8 C py
Vector 223 Occ=0.000000D+00 E= 1.326121D+00
MO Center= 6.4D-01, 4.6D-01, 2.2D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 16.525980 5 C s 271 -6.745708 10 C s
217 -6.407636 8 C s 128 -4.825722 5 C py
10 -4.524038 1 C s 101 -4.501439 4 O s
159 4.395028 6 C s 329 -3.953097 12 O s
122 -3.784656 5 C s 242 -3.647700 9 C s
Vector 224 Occ=0.000000D+00 E= 1.336166D+00
MO Center= 9.2D-01, 6.3D-01, 2.9D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.292777 6 C s 184 -10.186131 7 C s
213 7.801002 8 C s 43 -6.748622 2 C s
14 6.283648 1 C s 39 -5.188470 2 C s
128 -4.597552 5 C py 127 -4.437974 5 C px
186 3.907245 7 C py 157 -3.163691 6 C py
Vector 225 Occ=0.000000D+00 E= 1.341188D+00
MO Center= 5.0D-02, 3.3D-01, 2.0D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -18.734926 10 C s 126 17.632168 5 C s
184 16.231049 7 C s 127 15.776932 5 C px
155 -12.676562 6 C s 273 -12.541008 10 C py
213 -12.207846 8 C s 39 8.360655 2 C s
97 7.818197 4 O s 156 -7.452189 6 C px
Vector 226 Occ=0.000000D+00 E= 1.355693D+00
MO Center= -9.6D-01, 5.9D-01, -3.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 7.980580 10 C s 39 -5.271436 2 C s
304 -4.877729 11 C s 127 -4.153605 5 C px
159 3.947435 6 C s 131 -3.922168 5 C px
126 -3.771345 5 C s 217 -3.786469 8 C s
188 3.158761 7 C s 215 3.118926 8 C py
Vector 227 Occ=0.000000D+00 E= 1.358986D+00
MO Center= 9.6D-01, 5.3D-01, 1.6D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.083187 7 C s 188 -4.899083 7 C s
156 -4.310217 6 C px 304 4.251316 11 C s
213 4.178540 8 C s 242 -4.019533 9 C s
97 -3.899166 4 O s 217 -3.801649 8 C s
244 -3.620306 9 C py 157 -2.944889 6 C py
Vector 228 Occ=0.000000D+00 E= 1.366613D+00
MO Center= 1.3D+00, 5.3D-01, 3.2D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 11.656694 8 C s 242 -11.689604 9 C s
155 -7.180572 6 C s 14 -6.012943 1 C s
10 -5.104427 1 C s 43 4.959449 2 C s
244 -4.887482 9 C py 300 4.723868 11 C s
39 -4.435809 2 C s 101 3.878271 4 O s
Vector 229 Occ=0.000000D+00 E= 1.374360D+00
MO Center= 7.4D-01, 4.9D-01, 1.3D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 10.520660 10 C s 155 -6.590017 6 C s
300 -5.009557 11 C s 39 4.842873 2 C s
156 -4.514150 6 C px 185 -4.195412 7 C px
242 -3.735402 9 C s 217 -3.678255 8 C s
184 3.641526 7 C s 101 -3.136551 4 O s
Vector 230 Occ=0.000000D+00 E= 1.385142D+00
MO Center= 7.8D-01, 7.9D-02, 1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 10.477801 7 C s 215 10.054809 8 C py
213 -9.804156 8 C s 185 -9.737213 7 C px
156 -9.438153 6 C px 244 8.400649 9 C py
273 -8.311178 10 C py 242 8.162164 9 C s
217 -7.601511 8 C s 159 6.691486 6 C s
Vector 231 Occ=0.000000D+00 E= 1.401468D+00
MO Center= 4.3D-01, 1.9D-01, 1.3D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 19.620969 10 C s 242 -14.592772 9 C s
155 -12.790003 6 C s 126 7.710346 5 C s
217 -6.848433 8 C s 243 6.551384 9 C px
273 6.358686 10 C py 101 -5.501513 4 O s
128 5.283723 5 C py 188 -5.262485 7 C s
Vector 232 Occ=0.000000D+00 E= 1.410025D+00
MO Center= 1.5D-01, -2.1D-02, 1.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.111942 7 C s 39 -7.202083 2 C s
128 -4.688590 5 C py 188 -4.185445 7 C s
272 4.203429 10 C px 271 4.120601 10 C s
14 4.030387 1 C s 248 3.582077 9 C py
180 -3.258614 7 C s 97 -3.185668 4 O s
Vector 233 Occ=0.000000D+00 E= 1.417782D+00
MO Center= -5.2D-01, 9.3D-01, -3.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 12.867525 8 C s 155 11.845079 6 C s
242 -11.344345 9 C s 39 8.872318 2 C s
184 -6.623468 7 C s 186 6.339659 7 C py
128 -6.026483 5 C py 272 5.688341 10 C px
157 -5.147685 6 C py 43 -5.117221 2 C s
Vector 234 Occ=0.000000D+00 E= 1.425096D+00
MO Center= 1.5D-01, -2.4D-02, 5.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 13.032982 8 C s 126 11.656179 5 C s
242 -11.365195 9 C s 184 -10.581161 7 C s
214 -5.592170 8 C px 272 3.810954 10 C px
39 -3.638213 2 C s 273 -3.446624 10 C py
186 3.408845 7 C py 127 3.327836 5 C px
Vector 235 Occ=0.000000D+00 E= 1.431702D+00
MO Center= -1.4D+00, 7.3D-01, 1.0D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -6.162112 10 C s 213 5.921887 8 C s
272 -5.894504 10 C px 10 5.665213 1 C s
14 5.223886 1 C s 126 3.941350 5 C s
243 -3.561267 9 C px 358 3.387967 13 O s
6 -3.103398 1 C s 301 3.079835 11 C px
Vector 236 Occ=0.000000D+00 E= 1.434339D+00
MO Center= -1.4D+00, 4.9D-01, 1.8D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 9.937656 8 C s 184 -8.835259 7 C s
271 -7.317489 10 C s 273 -5.788086 10 C py
217 -5.445188 8 C s 127 5.028473 5 C px
128 -4.631954 5 C py 97 4.298788 4 O s
186 4.056646 7 C py 215 4.059312 8 C py
Vector 237 Occ=0.000000D+00 E= 1.443527D+00
MO Center= 7.4D-01, 4.5D-01, 1.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.498472 6 C s 184 -7.311005 7 C s
242 -6.042296 9 C s 218 -5.836142 8 C px
185 5.436976 7 C px 43 -5.357292 2 C s
156 5.324776 6 C px 14 4.255694 1 C s
213 -3.910877 8 C s 217 3.711529 8 C s
Vector 238 Occ=0.000000D+00 E= 1.451983D+00
MO Center= -5.1D-01, 2.6D-01, 1.8D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 11.780346 8 C s 242 -10.025800 9 C s
39 -8.372692 2 C s 43 -7.831405 2 C s
14 7.757581 1 C s 300 -7.648593 11 C s
271 7.180979 10 C s 159 -6.665763 6 C s
272 6.556563 10 C px 213 6.484426 8 C s
Vector 239 Occ=0.000000D+00 E= 1.457440D+00
MO Center= -1.1D+00, 6.9D-01, 6.7D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.413296 2 C s 39 7.358468 2 C s
242 -6.940155 9 C s 14 -6.110480 1 C s
272 5.715121 10 C px 300 -5.619548 11 C s
10 -5.062078 1 C s 127 4.378774 5 C px
128 -3.915617 5 C py 68 3.535030 3 O s
Vector 240 Occ=0.000000D+00 E= 1.469258D+00
MO Center= -1.6D+00, 7.7D-01, -9.2D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 6.769180 10 C s 68 6.409045 3 O s
40 -4.446386 2 C px 6 -4.239322 1 C s
242 -3.940287 9 C s 304 3.956410 11 C s
215 -3.786359 8 C py 10 3.696353 1 C s
126 3.697203 5 C s 29 -3.455999 1 C dzz
Vector 241 Occ=0.000000D+00 E= 1.482628D+00
MO Center= 2.3D-01, 3.7D-01, 1.7D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -7.580740 9 C s 128 7.177032 5 C py
271 6.795245 10 C s 184 6.092166 7 C s
39 6.061373 2 C s 126 5.634312 5 C s
215 -5.283384 8 C py 156 4.732825 6 C px
157 4.457238 6 C py 185 4.347283 7 C px
Vector 242 Occ=0.000000D+00 E= 1.517089D+00
MO Center= 4.6D-01, 6.1D-01, 2.5D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 28.926024 5 C s 271 -25.251706 10 C s
155 -23.160434 6 C s 242 14.324347 9 C s
184 12.224358 7 C s 213 -10.156313 8 C s
304 -8.918688 11 C s 188 8.560907 7 C s
159 8.509542 6 C s 190 -7.730204 7 C py
Vector 243 Occ=0.000000D+00 E= 1.520406D+00
MO Center= 6.7D-03, 8.2D-01, -3.4D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 15.968116 5 C s 271 -13.570082 10 C s
39 12.020667 2 C s 300 11.599461 11 C s
155 -10.457490 6 C s 14 -10.022978 1 C s
242 8.150492 9 C s 184 7.740649 7 C s
101 -7.643844 4 O s 43 6.891518 2 C s
Vector 244 Occ=0.000000D+00 E= 1.523708D+00
MO Center= 9.6D-01, 1.1D+00, 3.2D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 11.333038 7 C s 213 -10.172553 8 C s
155 -9.118242 6 C s 126 6.416469 5 C s
272 6.407623 10 C px 43 -5.465014 2 C s
128 -4.984304 5 C py 304 4.071962 11 C s
131 -3.868378 5 C px 271 -3.776493 10 C s
Vector 245 Occ=0.000000D+00 E= 1.545177D+00
MO Center= 3.0D-01, -4.1D-01, 6.9D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 20.084675 5 C s 271 -12.785317 10 C s
300 9.855988 11 C s 273 -7.875576 10 C py
128 -7.365153 5 C py 362 -6.809573 13 O s
272 6.615194 10 C px 301 -5.555452 11 C px
329 5.511173 12 O s 242 5.331632 9 C s
Vector 246 Occ=0.000000D+00 E= 1.554280D+00
MO Center= -1.9D-01, -1.3D-02, -1.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 20.689736 5 C s 271 -18.912838 10 C s
242 16.461388 9 C s 213 -11.851043 8 C s
155 -11.682299 6 C s 127 10.945725 5 C px
273 -10.793722 10 C py 184 10.700881 7 C s
10 8.680021 1 C s 14 5.002283 1 C s
Vector 247 Occ=0.000000D+00 E= 1.560707D+00
MO Center= -5.8D-02, 7.5D-01, 5.6D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.540040 5 C s 188 9.523128 7 C s
271 -8.753000 10 C s 14 -8.156321 1 C s
272 8.183089 10 C px 304 -7.868787 11 C s
10 -7.452068 1 C s 39 7.212305 2 C s
184 -5.645204 7 C s 43 5.405935 2 C s
Vector 248 Occ=0.000000D+00 E= 1.564587D+00
MO Center= -1.2D+00, 3.5D-01, 3.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.082595 1 C s 155 10.538920 6 C s
217 10.324070 8 C s 43 -10.151953 2 C s
272 9.053540 10 C px 128 -8.277235 5 C py
160 -6.337452 6 C px 159 -6.151554 6 C s
131 4.320851 5 C px 243 4.339346 9 C px
Vector 249 Occ=0.000000D+00 E= 1.587498D+00
MO Center= 4.5D-01, -4.0D-01, 1.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 15.995243 9 C s 217 15.663750 8 C s
213 -11.514541 8 C s 159 -10.906236 6 C s
273 10.946442 10 C py 160 -9.772657 6 C px
184 8.869298 7 C s 14 -7.613250 1 C s
128 7.373264 5 C py 272 -7.065787 10 C px
Vector 250 Occ=0.000000D+00 E= 1.605563D+00
MO Center= -1.0D+00, 7.0D-02, 6.7D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 13.597983 10 C px 128 -11.889117 5 C py
126 11.009348 5 C s 39 -7.963357 2 C s
14 -7.840945 1 C s 242 -7.811611 9 C s
273 -7.538825 10 C py 271 -7.042566 10 C s
243 6.347448 9 C px 217 -6.254989 8 C s
Vector 251 Occ=0.000000D+00 E= 1.633232D+00
MO Center= -5.1D-01, -4.0D-01, -1.7D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 18.276224 6 C s 126 -14.764476 5 C s
184 -13.005242 7 C s 242 -12.693330 9 C s
213 10.899157 8 C s 271 8.647135 10 C s
127 -8.231436 5 C px 10 8.100202 1 C s
97 -7.627355 4 O s 272 6.409155 10 C px
Vector 252 Occ=0.000000D+00 E= 1.646119D+00
MO Center= 3.9D-01, -8.9D-01, -1.2D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 5.786794 10 C s 10 -5.245002 1 C s
300 -5.054045 11 C s 329 -3.235044 12 O s
101 3.080092 4 O s 213 3.061369 8 C s
40 -2.986243 2 C px 242 -2.921337 9 C s
14 2.789716 1 C s 97 2.799001 4 O s
Vector 253 Occ=0.000000D+00 E= 1.657131D+00
MO Center= 8.5D-01, -9.3D-01, -5.9D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 9.969149 10 C px 271 8.311557 10 C s
242 -8.224224 9 C s 128 -8.153708 5 C py
243 7.258035 9 C px 155 6.677561 6 C s
126 -5.640371 5 C s 300 -5.303936 11 C s
157 -5.061727 6 C py 97 -4.924718 4 O s
Vector 254 Occ=0.000000D+00 E= 1.675851D+00
MO Center= 5.8D-01, 4.2D-01, 1.7D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 12.156398 5 C s 271 -10.041869 10 C s
272 7.098894 10 C px 128 -5.131253 5 C py
302 4.976119 11 C py 39 3.764304 2 C s
10 -3.467350 1 C s 101 -3.159774 4 O s
184 3.129142 7 C s 242 -3.053556 9 C s
Vector 255 Occ=0.000000D+00 E= 1.692601D+00
MO Center= 7.7D-01, 5.2D-01, 2.6D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
273 7.546311 10 C py 126 -5.619583 5 C s
271 5.546696 10 C s 14 -5.404738 1 C s
128 5.274958 5 C py 43 5.119035 2 C s
127 -5.049115 5 C px 156 4.604856 6 C px
300 4.113369 11 C s 213 3.019984 8 C s
Vector 256 Occ=0.000000D+00 E= 1.712443D+00
MO Center= -1.0D+00, 4.3D-01, -6.4D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.988537 2 C s 101 -6.895621 4 O s
126 5.708247 5 C s 10 -5.651655 1 C s
35 -4.777192 2 C s 304 -4.789774 11 C s
6 4.653374 1 C s 188 4.428043 7 C s
127 -3.788715 5 C px 58 -3.752645 2 C dzz
Vector 257 Occ=0.000000D+00 E= 1.731455D+00
MO Center= -6.5D-01, 1.6D-01, 1.9D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 12.296473 5 C s 271 -9.003310 10 C s
217 6.850847 8 C s 184 6.758999 7 C s
155 -6.501903 6 C s 160 -6.104342 6 C px
242 5.625031 9 C s 39 5.386590 2 C s
188 4.916176 7 C s 213 -4.522977 8 C s
Vector 258 Occ=0.000000D+00 E= 1.770773D+00
MO Center= 6.6D-01, 6.0D-01, 2.1D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.922189 2 C s 127 -5.946842 5 C px
273 4.848682 10 C py 101 -4.817806 4 O s
97 -4.363289 4 O s 155 3.682710 6 C s
14 -3.595770 1 C s 43 3.495180 2 C s
300 3.007965 11 C s 439 2.780935 20 H s
Vector 259 Occ=0.000000D+00 E= 1.784505D+00
MO Center= -6.4D-01, -1.7D-01, -9.6D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 4.143744 10 C s 43 -2.986290 2 C s
155 2.800936 6 C s 128 2.277952 5 C py
10 2.108420 1 C s 169 -2.011827 6 C dxx
101 -1.953110 4 O s 213 1.924471 8 C s
14 1.857581 1 C s 304 -1.741971 11 C s
Vector 260 Occ=0.000000D+00 E= 1.828720D+00
MO Center= -9.8D-01, 6.9D-01, -3.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 5.750203 9 C s 272 -4.876736 10 C px
271 -3.672814 10 C s 128 3.599238 5 C py
126 2.920394 5 C s 39 -2.895629 2 C s
243 -2.737471 9 C px 14 2.510267 1 C s
43 -2.449186 2 C s 301 2.451840 11 C px
Vector 261 Occ=0.000000D+00 E= 1.855359D+00
MO Center= -2.8D-01, -1.1D+00, -1.8D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.396343 5 C s 155 -4.919974 6 C s
128 4.871562 5 C py 217 4.145544 8 C s
157 3.342468 6 C py 39 3.090408 2 C s
159 -2.926333 6 C s 300 2.877190 11 C s
14 -2.589673 1 C s 362 -2.598618 13 O s
Vector 262 Occ=0.000000D+00 E= 1.891649D+00
MO Center= -5.7D-01, -3.0D-01, -2.5D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.351731 4 O s 217 5.323902 8 C s
126 -4.869916 5 C s 160 -3.935565 6 C px
271 3.826534 10 C s 450 -3.797123 21 H s
188 3.559628 7 C s 362 3.542637 13 O s
300 -3.353964 11 C s 43 -3.034665 2 C s
Vector 263 Occ=0.000000D+00 E= 1.926866D+00
MO Center= 1.5D+00, 2.0D-01, 2.4D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 7.244614 10 C px 126 6.423135 5 C s
128 -6.162801 5 C py 273 -4.772119 10 C py
271 -4.524279 10 C s 185 -4.277871 7 C px
156 -4.083091 6 C px 242 -4.034218 9 C s
243 3.906237 9 C px 213 3.724891 8 C s
Vector 264 Occ=0.000000D+00 E= 1.956216D+00
MO Center= 7.5D-01, -3.7D-01, -7.0D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 5.415355 9 C s 215 3.521913 8 C py
273 -3.283001 10 C py 185 -3.159724 7 C px
228 3.018030 8 C dxy 213 -2.636378 8 C s
155 -2.536039 6 C s 244 2.462916 9 C py
317 -2.383140 11 C dyy 314 -2.358594 11 C dxx
Vector 265 Occ=0.000000D+00 E= 1.983047D+00
MO Center= 1.3D+00, -6.0D-01, 1.1D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 8.344372 9 C s 213 -5.884590 8 C s
271 -5.566072 10 C s 257 5.445005 9 C dxy
286 4.118919 10 C dxy 273 -3.548871 10 C py
228 3.265094 8 C dxy 244 3.168625 9 C py
126 3.138185 5 C s 214 2.734009 8 C px
Vector 266 Occ=0.000000D+00 E= 2.025988D+00
MO Center= 1.5D+00, 1.4D+00, 4.5D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 13.071724 7 C s 155 -10.393494 6 C s
213 -9.968231 8 C s 242 8.004390 9 C s
199 -5.974382 7 C dxy 127 5.122289 5 C px
170 -5.109095 6 C dxy 214 5.102657 8 C px
272 -4.756993 10 C px 156 -4.658222 6 C px
Vector 267 Occ=0.000000D+00 E= 2.040050D+00
MO Center= 1.9D+00, -1.9D-01, 1.3D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 4.688647 8 C s 213 3.703439 8 C s
286 3.301124 10 C dxy 256 -2.822284 9 C dxx
159 -2.562290 6 C s 230 2.321761 8 C dyy
257 2.303792 9 C dxy 244 -2.189300 9 C py
160 -2.043012 6 C px 170 -1.932339 6 C dxy
Vector 268 Occ=0.000000D+00 E= 2.044385D+00
MO Center= -1.3D+00, 8.7D-01, -2.5D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.607552 6 C s 128 -5.105365 5 C py
242 -4.687403 9 C s 213 4.077989 8 C s
272 3.781674 10 C px 126 -3.552170 5 C s
157 -3.245455 6 C py 184 -3.116065 7 C s
217 -3.052963 8 C s 304 -2.960575 11 C s
Vector 269 Occ=0.000000D+00 E= 2.075724D+00
MO Center= -9.9D-01, -1.6D-01, -2.2D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 2.156409 8 C s 271 2.152620 10 C s
285 2.160059 10 C dxx 242 -1.864252 9 C s
143 -1.816102 5 C dyy 184 -1.754882 7 C s
362 -1.662793 13 O s 101 1.348545 4 O s
256 -1.351067 9 C dxx 316 1.351654 11 C dxz
Vector 270 Occ=0.000000D+00 E= 2.092692D+00
MO Center= 3.5D-01, -5.9D-01, 1.5D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 8.485971 6 C s 213 7.391822 8 C s
184 -7.285465 7 C s 242 -6.987769 9 C s
300 5.981700 11 C s 127 -5.128411 5 C px
288 4.514504 10 C dyy 238 -4.452936 9 C s
272 4.441586 10 C px 285 4.382954 10 C dxx
Vector 271 Occ=0.000000D+00 E= 2.124978D+00
MO Center= -1.1D+00, 1.9D-01, -3.3D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.029374 8 C s 97 4.970039 4 O s
160 -4.054294 6 C px 101 3.813263 4 O s
10 -3.301264 1 C s 159 -3.291945 6 C s
188 2.718344 7 C s 54 2.648855 2 C dxy
131 2.409030 5 C px 127 2.380951 5 C px
Vector 272 Occ=0.000000D+00 E= 2.163608D+00
MO Center= -3.3D-01, -5.9D-01, 1.5D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
273 4.720240 10 C py 271 4.585086 10 C s
128 4.521261 5 C py 288 4.106137 10 C dyy
439 3.977649 20 H s 127 -3.774266 5 C px
259 -3.764728 9 C dyy 227 3.174420 8 C dxx
126 -3.132603 5 C s 97 3.099358 4 O s
Vector 273 Occ=0.000000D+00 E= 2.203660D+00
MO Center= 2.8D-01, -1.8D+00, -1.4D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 3.347363 11 C s 273 2.978264 10 C py
97 2.865409 4 O s 131 -2.415920 5 C px
127 -2.328114 5 C px 140 -2.150321 5 C dxx
40 -2.075081 2 C px 288 2.082732 10 C dyy
172 2.063524 6 C dyy 122 -1.987809 5 C s
Vector 274 Occ=0.000000D+00 E= 2.209484D+00
MO Center= 4.3D-01, 4.0D-01, 3.0D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 5.692501 6 C s 180 -5.550504 7 C s
409 -5.421818 17 H s 169 5.381534 6 C dxx
201 -5.060859 7 C dyy 419 4.881661 18 H s
172 4.725955 6 C dyy 97 4.508590 4 O s
126 4.213873 5 C s 257 -4.222814 9 C dxy
Vector 275 Occ=0.000000D+00 E= 2.272572D+00
MO Center= 8.4D-01, 3.8D-01, 3.4D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 10.308378 8 C dxx 429 -9.178640 19 H s
209 7.645032 8 C s 439 6.567096 20 H s
259 -6.215726 9 C dyy 201 -5.705421 7 C dyy
238 -5.543797 9 C s 419 5.191302 18 H s
180 -5.107613 7 C s 213 -4.796122 8 C s
Vector 276 Occ=0.000000D+00 E= 2.294017D+00
MO Center= -4.9D-02, 1.1D-02, 2.1D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
419 -6.832032 18 H s 201 6.560062 7 C dyy
227 -6.087915 8 C dxx 180 5.587847 7 C s
43 5.462563 2 C s 429 5.233188 19 H s
209 -4.754495 8 C s 199 4.583619 7 C dxy
14 -4.542410 1 C s 217 -4.329801 8 C s
Vector 277 Occ=0.000000D+00 E= 2.378470D+00
MO Center= 4.9D-01, -2.8D-01, 2.5D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 10.796701 6 C dxy 419 -9.877604 18 H s
184 -9.391262 7 C s 199 9.354727 7 C dxy
409 8.857687 17 H s 227 -8.492220 8 C dxx
429 8.272743 19 H s 201 7.731138 7 C dyy
213 7.277935 8 C s 257 -7.096303 9 C dxy
Vector 278 Occ=0.000000D+00 E= 2.397908D+00
MO Center= -3.8D-01, -1.3D+00, 9.1D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 11.592682 13 O s 449 -6.162869 21 H s
97 -4.886898 4 O s 360 4.761780 13 O py
242 4.519471 9 C s 271 3.585446 10 C s
213 -3.516546 8 C s 439 3.403434 20 H s
302 -3.127924 11 C py 333 -3.135787 12 O s
Vector 279 Occ=0.000000D+00 E= 2.455791D+00
MO Center= -4.2D-01, -2.8D-01, 1.5D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.266875 5 C s 213 -7.304539 8 C s
184 7.230669 7 C s 170 -6.527678 6 C dxy
199 -5.555890 7 C dxy 419 5.319628 18 H s
155 -5.166996 6 C s 257 5.183801 9 C dxy
429 -4.927352 19 H s 409 -4.857124 17 H s
Vector 280 Occ=0.000000D+00 E= 2.476575D+00
MO Center= -1.3D-01, -8.9D-01, 1.3D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 5.906587 9 C dxy 286 5.825989 10 C dxy
358 4.632368 13 O s 242 3.668764 9 C s
439 3.601131 20 H s 126 -3.404526 5 C s
14 3.273286 1 C s 301 2.614537 11 C px
97 2.589239 4 O s 98 2.525205 4 O px
Vector 281 Occ=0.000000D+00 E= 2.507625D+00
MO Center= -1.1D+00, 4.1D-01, -5.5D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.325064 4 O s 155 -8.870873 6 C s
358 7.249323 13 O s 127 6.486219 5 C px
170 -5.434439 6 C dxy 184 5.274182 7 C s
409 -5.234243 17 H s 242 5.130683 9 C s
273 -4.648663 10 C py 140 -4.339003 5 C dxx
Vector 282 Occ=0.000000D+00 E= 2.586223D+00
MO Center= -5.3D-01, 2.3D-01, -6.8D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.099887 3 O s 329 5.531341 12 O s
242 4.667047 9 C s 213 -3.963250 8 C s
217 -3.841459 8 C s 227 3.614628 8 C dxx
184 3.410781 7 C s 238 -3.286169 9 C s
429 -3.209963 19 H s 439 3.174784 20 H s
Vector 283 Occ=0.000000D+00 E= 2.617338D+00
MO Center= 1.3D-02, -8.9D-01, -5.3D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 8.672216 12 O s 68 -7.229756 3 O s
43 -4.911472 2 C s 126 4.295724 5 C s
14 3.944324 1 C s 213 -3.876775 8 C s
227 3.657519 8 C dxx 302 3.650629 11 C py
439 3.544288 20 H s 97 -3.336471 4 O s
Vector 284 Occ=0.000000D+00 E= 2.634583D+00
MO Center= -1.3D+00, 6.2D-01, -1.9D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.213709 3 O s 14 3.172220 1 C s
155 3.160240 6 C s 358 -3.121202 13 O s
170 2.817747 6 C dxy 272 2.781592 10 C px
141 2.749083 5 C dxy 242 -2.639657 9 C s
140 2.517769 5 C dxx 409 2.385541 17 H s
Vector 285 Occ=0.000000D+00 E= 2.663228D+00
MO Center= 5.3D-01, -1.0D+00, -3.5D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 6.286371 12 O s 126 4.373815 5 C s
314 -3.541745 11 C dxx 140 -3.256260 5 C dxx
217 3.126092 8 C s 296 -3.070983 11 C s
331 2.836909 12 O py 159 -2.473559 6 C s
301 -2.418103 11 C px 122 -2.352900 5 C s
Vector 286 Occ=0.000000D+00 E= 2.684350D+00
MO Center= 1.4D+00, -2.1D-01, 1.3D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.383459 1 C s 217 -2.358733 8 C s
329 -2.318489 12 O s 314 2.150277 11 C dxx
126 -1.962369 5 C s 286 1.945724 10 C dxy
44 1.798025 2 C px 257 1.651490 9 C dxy
302 -1.618528 11 C py 429 -1.592408 19 H s
Vector 287 Occ=0.000000D+00 E= 2.708171D+00
MO Center= -3.9D-01, -1.1D+00, 7.1D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 4.264288 11 C s 450 4.165335 21 H s
315 -4.068836 11 C dxy 362 -3.705678 13 O s
188 -3.478876 7 C s 449 -2.792206 21 H s
68 2.486522 3 O s 217 -2.174926 8 C s
285 -2.117878 10 C dxx 141 2.064021 5 C dxy
Vector 288 Occ=0.000000D+00 E= 2.777134D+00
MO Center= -2.5D+00, 2.5D-01, 1.2D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 2.921150 8 C s 358 -2.802855 13 O s
379 -2.765751 14 H s 304 -2.630493 11 C s
188 2.500159 7 C s 362 2.470041 13 O s
131 2.392627 5 C px 130 -2.042323 5 C s
389 1.959222 15 H s 160 -1.879699 6 C px
Vector 289 Occ=0.000000D+00 E= 2.825468D+00
MO Center= 1.8D+00, 1.0D+00, 3.5D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 1.822043 8 C s 159 -1.198415 6 C s
160 -1.193084 6 C px 183 -1.161524 7 C pz
39 -1.060437 2 C s 179 0.867262 7 C pz
241 0.861252 9 C pz 161 -0.767249 6 C py
189 -0.748765 7 C px 131 0.721507 5 C px
Vector 290 Occ=0.000000D+00 E= 2.835255D+00
MO Center= -6.5D-01, 7.1D-01, -1.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.656670 8 C s 159 -4.615906 6 C s
14 3.910858 1 C s 160 -3.677474 6 C px
131 3.333123 5 C px 97 -2.999891 4 O s
43 -2.968508 2 C s 189 -2.709720 7 C px
399 -2.720905 16 H s 190 2.450080 7 C py
Vector 291 Occ=0.000000D+00 E= 2.844977D+00
MO Center= 1.5D-01, 7.9D-01, 5.1D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.065236 8 C s 159 -4.193176 6 C s
43 -3.500522 2 C s 160 -3.099105 6 C px
189 -2.598151 7 C px 399 -2.458497 16 H s
190 2.279126 7 C py 14 2.082343 1 C s
161 -1.904502 6 C py 213 1.913943 8 C s
Vector 292 Occ=0.000000D+00 E= 2.863963D+00
MO Center= 3.1D-01, -4.8D-01, 1.9D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 3.734155 8 C s 43 -3.257018 2 C s
14 3.006460 1 C s 358 2.901763 13 O s
450 -2.447150 21 H s 188 2.250846 7 C s
155 2.235311 6 C s 429 2.140646 19 H s
304 -2.027833 11 C s 273 -2.017522 10 C py
Vector 293 Occ=0.000000D+00 E= 2.871119D+00
MO Center= 1.6D+00, 8.8D-01, 2.7D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 4.558814 8 C s 188 4.425034 7 C s
97 -3.610727 4 O s 271 3.378575 10 C s
429 3.145323 19 H s 304 -3.105047 11 C s
127 -2.880766 5 C px 419 2.627819 18 H s
409 2.458192 17 H s 160 -2.291074 6 C px
Vector 294 Occ=0.000000D+00 E= 2.898081D+00
MO Center= -9.3D-02, -5.9D-01, 1.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
450 -2.595104 21 H s 39 2.360632 2 C s
101 -2.344631 4 O s 126 1.919053 5 C s
358 1.823214 13 O s 14 1.800075 1 C s
217 1.698611 8 C s 188 1.665640 7 C s
399 1.562295 16 H s 317 -1.354041 11 C dyy
Vector 295 Occ=0.000000D+00 E= 2.913622D+00
MO Center= -9.9D-01, 5.0D-01, -2.1D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
450 2.303888 21 H s 188 -1.943859 7 C s
217 -1.627687 8 C s 304 1.581193 11 C s
97 1.518709 4 O s 271 -1.518343 10 C s
43 1.492520 2 C s 160 1.426621 6 C px
126 1.342040 5 C s 103 1.318709 4 O py
Vector 296 Occ=0.000000D+00 E= 2.931132D+00
MO Center= 1.9D-01, -4.3D-01, -1.0D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 5.256853 8 C s 160 -3.304093 6 C px
188 2.847488 7 C s 155 2.714558 6 C s
14 2.445391 1 C s 101 2.450222 4 O s
159 -2.435644 6 C s 131 2.260790 5 C px
304 -2.188174 11 C s 39 -2.151543 2 C s
Vector 297 Occ=0.000000D+00 E= 2.975540D+00
MO Center= -1.2D+00, 3.4D-01, -1.4D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.573758 1 C s 43 -5.432647 2 C s
97 -2.945901 4 O s 39 2.544730 2 C s
44 2.297489 2 C px 68 -2.201399 3 O s
389 2.046807 15 H s 399 1.992672 16 H s
6 -1.795840 1 C s 188 -1.443120 7 C s
Vector 298 Occ=0.000000D+00 E= 2.989244D+00
MO Center= -3.7D-01, 3.1D-01, 1.5D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.109901 2 C s 14 -6.409245 1 C s
131 2.394840 5 C px 184 -2.285011 7 C s
419 -2.244342 18 H s 68 2.221846 3 O s
188 1.764585 7 C s 130 -1.628726 5 C s
213 1.625269 8 C s 429 1.556476 19 H s
Vector 299 Occ=0.000000D+00 E= 3.001218D+00
MO Center= 1.4D+00, 5.7D-01, 2.8D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 5.170730 10 C s 126 -4.256298 5 C s
273 3.244350 10 C py 127 -3.125429 5 C px
429 -2.806089 19 H s 409 2.702270 17 H s
419 2.666445 18 H s 439 -2.458253 20 H s
156 2.356941 6 C px 244 -2.271191 9 C py
Vector 300 Occ=0.000000D+00 E= 3.065649D+00
MO Center= 1.4D+00, 7.1D-01, 2.9D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 3.690347 9 C s 155 3.576576 6 C s
244 2.850413 9 C py 97 2.831911 4 O s
409 2.755117 17 H s 184 -2.486771 7 C s
273 -2.315882 10 C py 157 -2.158223 6 C py
271 -2.091847 10 C s 213 -1.974528 8 C s
Vector 301 Occ=0.000000D+00 E= 3.087507D+00
MO Center= -3.5D-01, 6.2D-01, 6.8D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.292114 5 C s 217 4.941243 8 C s
155 -4.599341 6 C s 97 4.509505 4 O s
68 -3.983319 3 O s 184 3.655933 7 C s
10 -3.193260 1 C s 188 3.137136 7 C s
160 -3.011494 6 C px 101 -2.972216 4 O s
Vector 302 Occ=0.000000D+00 E= 3.091716D+00
MO Center= 1.0D+00, 4.2D-01, 2.7D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 4.883740 9 C s 155 3.653924 6 C s
439 3.555966 20 H s 213 -3.493202 8 C s
217 -3.418209 8 C s 244 2.808682 9 C py
409 2.724925 17 H s 429 -2.563269 19 H s
157 -2.538884 6 C py 214 2.421489 8 C px
Vector 303 Occ=0.000000D+00 E= 3.131186D+00
MO Center= -1.1D+00, 9.4D-01, -2.0D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.023594 3 O s 72 -3.433207 3 O s
10 -2.995025 1 C s 379 2.716359 14 H s
389 2.721902 15 H s 43 2.602024 2 C s
217 2.042214 8 C s 39 1.947746 2 C s
184 1.499955 7 C s 242 1.500752 9 C s
Vector 304 Occ=0.000000D+00 E= 3.138576D+00
MO Center= 5.4D-02, 7.3D-01, 7.2D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -2.521599 4 O s 39 2.300260 2 C s
68 -1.777967 3 O s 131 1.752014 5 C px
43 1.663071 2 C s 155 1.631371 6 C s
379 -1.516527 14 H s 101 -1.346809 4 O s
72 1.322116 3 O s 127 -1.188195 5 C px
Vector 305 Occ=0.000000D+00 E= 3.156343D+00
MO Center= -2.7D+00, 6.2D-01, -5.4D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
389 2.512531 15 H s 155 1.439429 6 C s
213 1.366715 8 C s 379 -1.099452 14 H s
27 -1.069305 1 C dyy 39 -1.027106 2 C s
10 -1.018865 1 C s 128 -0.920282 5 C py
68 -0.901159 3 O s 13 0.862015 1 C pz
Vector 306 Occ=0.000000D+00 E= 3.163906D+00
MO Center= 4.1D-01, 3.8D-01, 2.2D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.713599 5 C s 97 6.029941 4 O s
242 5.503579 9 C s 155 -5.348156 6 C s
213 -4.631990 8 C s 271 -3.885179 10 C s
184 3.772299 7 C s 127 2.675456 5 C px
68 -2.555128 3 O s 101 -2.489517 4 O s
Vector 307 Occ=0.000000D+00 E= 3.174858D+00
MO Center= 1.3D+00, 5.6D-01, 2.6D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.194997 5 C s 68 -1.370399 3 O s
273 -1.299002 10 C py 43 -1.270086 2 C s
131 -1.178947 5 C px 155 -1.170905 6 C s
127 1.161584 5 C px 101 -1.111052 4 O s
213 -1.103416 8 C s 242 1.076627 9 C s
Vector 308 Occ=0.000000D+00 E= 3.184798D+00
MO Center= -4.9D-01, 7.4D-01, -8.5D-03, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.108390 2 C s 68 3.699094 3 O s
10 3.337326 1 C s 39 2.609911 2 C s
127 2.323788 5 C px 358 2.206297 13 O s
379 -2.119929 14 H s 97 2.012515 4 O s
14 -1.981407 1 C s 40 1.970875 2 C px
Vector 309 Occ=0.000000D+00 E= 3.217699D+00
MO Center= 5.4D-01, -1.5D+00, -1.3D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 7.427414 12 O s 358 -4.525132 13 O s
272 2.548117 10 C px 362 2.381322 13 O s
333 -2.262616 12 O s 126 2.224297 5 C s
97 -2.195168 4 O s 305 2.165047 11 C px
348 -2.126321 12 O dzz 343 -1.983570 12 O dxx
Vector 310 Occ=0.000000D+00 E= 3.234430D+00
MO Center= -1.9D+00, 6.6D-01, -1.9D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.910370 3 O s 126 -3.265211 5 C s
329 -2.527647 12 O s 217 -2.383565 8 C s
10 -2.015333 1 C s 399 1.935235 16 H s
213 -1.869006 8 C s 159 1.496632 6 C s
160 1.459319 6 C px 39 -1.421988 2 C s
Vector 311 Occ=0.000000D+00 E= 3.251393D+00
MO Center= -4.3D-02, 4.8D-01, 2.6D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.411968 5 C s 97 5.328673 4 O s
127 4.199027 5 C px 184 3.584928 7 C s
271 -3.413796 10 C s 155 -3.299468 6 C s
68 3.129577 3 O s 101 -2.941147 4 O s
156 -2.468886 6 C px 409 -2.377545 17 H s
Vector 312 Occ=0.000000D+00 E= 3.284087D+00
MO Center= 1.2D+00, 5.7D-01, 2.2D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.798419 4 O s 127 2.495286 5 C px
213 -2.153045 8 C s 43 2.083105 2 C s
155 -1.925530 6 C s 271 -1.908644 10 C s
329 1.783683 12 O s 40 1.733388 2 C px
101 -1.561852 4 O s 10 1.529782 1 C s
Vector 313 Occ=0.000000D+00 E= 3.286907D+00
MO Center= -2.6D-02, -6.7D-01, 4.0D-03, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 4.062606 8 C s 329 4.032346 12 O s
358 3.230490 13 O s 155 3.164052 6 C s
242 -3.081739 9 C s 184 -3.034922 7 C s
140 2.538450 5 C dxx 304 2.517039 11 C s
439 -2.359862 20 H s 362 -2.258330 13 O s
Vector 314 Occ=0.000000D+00 E= 3.298128D+00
MO Center= 5.9D-01, 1.1D-02, 1.5D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.782003 6 C s 126 1.961474 5 C s
358 1.521333 13 O s 101 -1.496496 4 O s
419 -1.431282 18 H s 286 -1.300927 10 C dxy
329 -1.250266 12 O s 257 -1.229462 9 C dxy
300 -1.230236 11 C s 429 1.228326 19 H s
Vector 315 Occ=0.000000D+00 E= 3.315444D+00
MO Center= 1.2D+00, 5.3D-01, 1.6D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.389526 6 C s 184 -3.726053 7 C s
68 -3.179469 3 O s 358 2.491149 13 O s
43 -2.433319 2 C s 300 -2.444779 11 C s
14 2.242837 1 C s 97 -2.037665 4 O s
271 1.891138 10 C s 429 1.895177 19 H s
Vector 316 Occ=0.000000D+00 E= 3.329749D+00
MO Center= 1.0D+00, -1.4D-01, 1.8D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.628698 5 C s 273 -3.208292 10 C py
43 -3.054327 2 C s 128 -2.579090 5 C py
217 -2.531854 8 C s 131 -2.487981 5 C px
300 -2.388801 11 C s 39 -2.285920 2 C s
155 2.245334 6 C s 159 1.957383 6 C s
Vector 317 Occ=0.000000D+00 E= 3.340834D+00
MO Center= 8.3D-01, -2.3D-01, 1.4D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 2.889440 8 C s 217 -2.850255 8 C s
126 -2.462029 5 C s 14 2.150768 1 C s
329 -1.799712 12 O s 272 -1.616648 10 C px
419 -1.571540 18 H s 127 1.559114 5 C px
10 1.462704 1 C s 189 1.465637 7 C px
Vector 318 Occ=0.000000D+00 E= 3.347130D+00
MO Center= 2.1D-02, 2.7D-01, 2.3D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.492728 5 C s 273 -3.136823 10 C py
272 2.960415 10 C px 128 -2.280682 5 C py
188 1.835614 7 C s 184 -1.796430 7 C s
301 -1.647877 11 C px 127 1.597723 5 C px
358 -1.564545 13 O s 213 -1.483359 8 C s
Vector 319 Occ=0.000000D+00 E= 3.363016D+00
MO Center= 4.7D-01, 2.9D-01, 1.0D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.650689 9 C s 271 -3.426027 10 C s
126 -2.837064 5 C s 243 -2.808666 9 C px
184 2.785802 7 C s 272 -2.762425 10 C px
429 -2.596530 19 H s 217 -2.537991 8 C s
214 2.229376 8 C px 157 -1.597639 6 C py
Vector 320 Occ=0.000000D+00 E= 3.377319D+00
MO Center= 4.2D-01, -5.7D-01, 4.4D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.909831 5 C s 213 -3.236843 8 C s
272 2.538503 10 C px 157 2.112743 6 C py
409 -1.919708 17 H s 329 -1.823259 12 O s
39 -1.802492 2 C s 242 -1.634896 9 C s
101 1.625498 4 O s 419 1.625529 18 H s
Vector 321 Occ=0.000000D+00 E= 3.406588D+00
MO Center= 1.2D+00, 2.8D-01, 2.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.072387 6 C s 242 -6.237767 9 C s
271 -5.560849 10 C s 128 -4.275884 5 C py
272 3.748064 10 C px 213 3.518340 8 C s
157 -2.983827 6 C py 358 -2.530910 13 O s
419 -2.161162 18 H s 329 2.105881 12 O s
Vector 322 Occ=0.000000D+00 E= 3.409476D+00
MO Center= 5.4D-01, 6.4D-01, 2.0D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -4.369314 6 C s 126 4.168440 5 C s
304 3.437113 11 C s 127 2.907997 5 C px
184 2.874388 7 C s 271 -2.582339 10 C s
190 2.290995 7 C py 188 -1.965881 7 C s
159 -1.933745 6 C s 273 -1.912278 10 C py
Vector 323 Occ=0.000000D+00 E= 3.428635D+00
MO Center= 6.4D-01, 3.2D-01, 1.5D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 4.384192 13 O s 329 -3.532961 12 O s
155 2.935948 6 C s 244 2.865829 9 C py
131 -2.256817 5 C px 243 -2.078036 9 C px
242 2.049873 9 C s 214 2.030265 8 C px
218 2.035076 8 C px 157 -1.915106 6 C py
Vector 324 Occ=0.000000D+00 E= 3.437970D+00
MO Center= 9.6D-01, 6.6D-01, 2.5D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 5.050440 10 C s 273 2.863358 10 C py
127 -2.161049 5 C px 217 1.897990 8 C s
128 1.743449 5 C py 126 -1.716455 5 C s
419 1.646106 18 H s 101 -1.613867 4 O s
161 -1.598016 6 C py 440 -1.573689 20 H s
Vector 325 Occ=0.000000D+00 E= 3.452416D+00
MO Center= 3.1D-01, -6.8D-02, 1.1D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.705943 7 C s 213 -6.185749 8 C s
126 5.940166 5 C s 300 4.278598 11 C s
159 -3.710721 6 C s 217 3.588631 8 C s
409 -3.531052 17 H s 358 3.414799 13 O s
140 -2.786980 5 C dxx 271 -2.693757 10 C s
Vector 326 Occ=0.000000D+00 E= 3.466655D+00
MO Center= 6.6D-01, -6.3D-02, 1.1D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -3.057132 9 C s 10 2.880478 1 C s
126 2.465081 5 C s 127 2.355309 5 C px
156 -2.214776 6 C px 213 2.072454 8 C s
271 -2.063812 10 C s 272 1.963410 10 C px
97 1.811225 4 O s 40 1.680688 2 C px
Vector 327 Occ=0.000000D+00 E= 3.468571D+00
MO Center= 9.5D-01, 1.9D-01, 1.4D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.090381 7 C s 68 2.355237 3 O s
213 -2.231636 8 C s 409 -2.139032 17 H s
217 2.097859 8 C s 156 -1.809779 6 C px
160 -1.805809 6 C px 300 1.811748 11 C s
186 -1.754728 7 C py 273 1.760939 10 C py
Vector 328 Occ=0.000000D+00 E= 3.485948D+00
MO Center= -2.3D+00, 8.5D-01, -8.6D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.014976 1 C s 126 -4.832921 5 C s
39 -3.644314 2 C s 11 3.599019 1 C px
68 3.130804 3 O s 40 2.889711 2 C px
271 2.505963 10 C s 156 2.343291 6 C px
7 1.850200 1 C px 35 -1.821335 2 C s
Vector 329 Occ=0.000000D+00 E= 3.502494D+00
MO Center= 2.2D-01, 5.8D-01, 1.3D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.134930 5 C s 242 -4.723564 9 C s
213 4.021324 8 C s 68 -2.945738 3 O s
272 2.516637 10 C px 227 -2.174429 8 C dxx
301 -2.052117 11 C px 419 -2.010082 18 H s
315 -1.933461 11 C dxy 439 -1.902553 20 H s
Vector 330 Occ=0.000000D+00 E= 3.505865D+00
MO Center= 3.8D-01, 6.9D-01, 1.6D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.382994 1 C s 155 3.335965 6 C s
39 -2.784496 2 C s 14 1.994413 1 C s
271 -1.895572 10 C s 128 -1.799288 5 C py
11 1.760426 1 C px 126 -1.672650 5 C s
156 -1.553658 6 C px 40 1.376303 2 C px
Vector 331 Occ=0.000000D+00 E= 3.537607D+00
MO Center= -5.7D-01, 4.1D-01, -8.0D-03, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
273 3.260668 10 C py 358 2.831802 13 O s
127 -2.373158 5 C px 217 -2.225785 8 C s
155 -2.095007 6 C s 300 1.993341 11 C s
131 -1.934184 5 C px 160 1.782333 6 C px
159 1.696419 6 C s 213 1.642371 8 C s
Vector 332 Occ=0.000000D+00 E= 3.547694D+00
MO Center= 2.2D-01, 1.1D-01, 1.1D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.735480 7 C s 242 7.819073 9 C s
155 -7.377683 6 C s 213 -6.604596 8 C s
271 -4.926538 10 C s 304 4.862358 11 C s
300 4.421565 11 C s 272 -3.873968 10 C px
214 3.267734 8 C px 188 -3.192699 7 C s
Vector 333 Occ=0.000000D+00 E= 3.565412D+00
MO Center= -5.1D-01, 7.1D-01, 1.0D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 3.905320 10 C px 126 3.645974 5 C s
300 3.457453 11 C s 127 -3.266127 5 C px
217 3.114640 8 C s 101 -2.453848 4 O s
128 -2.204291 5 C py 155 1.979147 6 C s
159 -1.860525 6 C s 242 -1.751783 9 C s
Vector 334 Occ=0.000000D+00 E= 3.567145D+00
MO Center= 9.6D-01, 3.9D-01, 2.1D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.912800 4 O s 300 -3.655841 11 C s
184 -3.421029 7 C s 127 3.338029 5 C px
273 -3.350227 10 C py 14 3.176530 1 C s
272 -2.264114 10 C px 10 2.247714 1 C s
358 -2.179663 13 O s 101 2.116340 4 O s
Vector 335 Occ=0.000000D+00 E= 3.586151D+00
MO Center= -3.4D-01, 4.8D-01, 3.1D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.801156 4 O s 213 2.004702 8 C s
68 -1.986148 3 O s 217 1.853868 8 C s
39 -1.627849 2 C s 42 -1.625588 2 C pz
300 1.567013 11 C s 379 -1.543546 14 H s
273 1.535126 10 C py 131 1.453227 5 C px
Vector 336 Occ=0.000000D+00 E= 3.592214D+00
MO Center= 1.0D+00, 7.1D-01, 2.1D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.721479 3 O s 97 -2.571467 4 O s
155 2.460506 6 C s 184 -2.288283 7 C s
242 -1.783808 9 C s 101 -1.709145 4 O s
126 1.544863 5 C s 301 -1.527937 11 C px
42 1.499128 2 C pz 272 1.479057 10 C px
Vector 337 Occ=0.000000D+00 E= 3.598666D+00
MO Center= -1.0D+00, 4.4D-01, 5.0D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 2.369540 8 C s 379 2.117393 14 H s
9 -1.768079 1 C pz 271 -1.672646 10 C s
14 1.649971 1 C s 126 -1.647904 5 C s
43 -1.576490 2 C s 184 -1.456627 7 C s
244 -1.393287 9 C py 389 -1.339300 15 H s
Vector 338 Occ=0.000000D+00 E= 3.611830D+00
MO Center= -5.1D-01, 4.3D-01, 8.5D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 4.411747 11 C s 271 -3.660406 10 C s
273 2.708355 10 C py 126 -2.089933 5 C s
43 1.582643 2 C s 170 1.574021 6 C dxy
302 1.555090 11 C py 389 1.560696 15 H s
128 -1.543085 5 C py 14 -1.520459 1 C s
Vector 339 Occ=0.000000D+00 E= 3.619394D+00
MO Center= -5.6D-01, 1.2D-01, 4.6D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.071527 5 C s 300 -3.828832 11 C s
273 -3.284296 10 C py 184 2.427943 7 C s
379 -2.163418 14 H s 409 -2.135275 17 H s
43 -2.119486 2 C s 14 1.835178 1 C s
329 1.806011 12 O s 301 -1.776040 11 C px
Vector 340 Occ=0.000000D+00 E= 3.634940D+00
MO Center= -1.6D+00, 5.0D-01, -2.3D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.346181 4 O s 126 -3.952085 5 C s
272 -3.184249 10 C px 399 2.966364 16 H s
213 2.771073 8 C s 184 -2.215404 7 C s
358 2.155189 13 O s 68 1.907119 3 O s
8 -1.803103 1 C py 12 -1.710053 1 C py
Vector 341 Occ=0.000000D+00 E= 3.638479D+00
MO Center= 5.7D-01, 1.6D-01, 1.1D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -5.210539 9 C s 155 4.767079 6 C s
300 4.430587 11 C s 126 -3.752038 5 C s
273 3.587884 10 C py 272 3.433242 10 C px
358 -2.704278 13 O s 128 -2.278216 5 C py
243 2.221450 9 C px 302 2.226037 11 C py
Vector 342 Occ=0.000000D+00 E= 3.650258D+00
MO Center= 4.4D-01, 4.0D-01, 1.2D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.532782 4 O s 126 3.533161 5 C s
358 -2.705087 13 O s 409 -2.479486 17 H s
151 2.459147 6 C s 155 -2.468407 6 C s
329 2.269565 12 O s 14 -2.163334 1 C s
419 2.003018 18 H s 68 -1.942663 3 O s
Vector 343 Occ=0.000000D+00 E= 3.666086D+00
MO Center= -3.9D-01, 4.8D-01, 1.3D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 5.082324 8 C s 160 -3.523940 6 C px
126 3.454626 5 C s 188 3.123686 7 C s
170 -3.100033 6 C dxy 213 3.011097 8 C s
159 -2.941610 6 C s 184 -2.890344 7 C s
140 -2.372150 5 C dxx 190 2.310488 7 C py
Vector 344 Occ=0.000000D+00 E= 3.694291D+00
MO Center= 7.5D-01, 1.9D-01, 1.0D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 3.814329 10 C s 68 -2.591645 3 O s
155 -2.599692 6 C s 128 2.303842 5 C py
304 -2.018105 11 C s 217 -1.980699 8 C s
159 1.894746 6 C s 184 1.772890 7 C s
244 1.640418 9 C py 302 -1.607416 11 C py
Vector 345 Occ=0.000000D+00 E= 3.722673D+00
MO Center= 6.9D-01, -1.6D-01, 1.3D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -6.285621 7 C s 155 5.775332 6 C s
213 5.131056 8 C s 242 -3.958280 9 C s
273 3.738610 10 C py 127 -3.287275 5 C px
126 -3.180339 5 C s 217 3.114412 8 C s
271 2.952932 10 C s 97 -2.739177 4 O s
Vector 346 Occ=0.000000D+00 E= 3.728263D+00
MO Center= 7.4D-01, 5.1D-01, 2.3D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 10.819268 9 C s 126 10.690930 5 C s
184 10.476013 7 C s 213 -10.510150 8 C s
271 -9.288146 10 C s 155 -9.122406 6 C s
273 -6.833533 10 C py 127 5.072290 5 C px
186 -4.587222 7 C py 214 4.549718 8 C px
Vector 347 Occ=0.000000D+00 E= 3.765979D+00
MO Center= 7.7D-01, 6.1D-02, 1.6D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.498354 9 C s 271 -5.737165 10 C s
213 -3.414411 8 C s 272 -3.137551 10 C px
39 3.024157 2 C s 329 -2.749594 12 O s
300 2.661652 11 C s 199 2.504595 7 C dxy
358 2.336349 13 O s 409 -2.304648 17 H s
Vector 348 Occ=0.000000D+00 E= 3.778708D+00
MO Center= -3.1D-01, 6.9D-01, -4.9D-03, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.195316 2 C s 188 3.516709 7 C s
155 -3.055517 6 C s 217 2.549807 8 C s
160 -2.430873 6 C px 126 2.391924 5 C s
43 2.271641 2 C s 157 2.266966 6 C py
14 -2.225224 1 C s 127 2.173803 5 C px
Vector 349 Occ=0.000000D+00 E= 3.804544D+00
MO Center= 9.7D-01, 3.9D-01, 2.6D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
429 3.228614 19 H s 217 3.096234 8 C s
227 -3.104205 8 C dxx 97 3.033735 4 O s
242 2.836138 9 C s 439 -2.748753 20 H s
213 -2.551881 8 C s 419 -2.426967 18 H s
300 -2.408536 11 C s 170 2.330591 6 C dxy
Vector 350 Occ=0.000000D+00 E= 3.809948D+00
MO Center= -7.8D-01, 4.1D-01, 4.4D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.095950 6 C s 213 4.432254 8 C s
126 -4.401649 5 C s 97 3.368315 4 O s
242 -3.200040 9 C s 184 -3.119481 7 C s
14 -2.713525 1 C s 199 -2.586402 7 C dxy
286 2.520905 10 C dxy 39 2.497401 2 C s
Vector 351 Occ=0.000000D+00 E= 3.823025D+00
MO Center= -1.3D+00, 2.6D-02, -4.3D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -2.730770 8 C s 271 -2.713011 10 C s
329 -2.703095 12 O s 97 2.547609 4 O s
272 -2.271792 10 C px 300 2.244560 11 C s
242 2.114666 9 C s 302 -2.096368 11 C py
155 -2.077123 6 C s 304 2.066758 11 C s
Vector 352 Occ=0.000000D+00 E= 3.828679D+00
MO Center= 5.5D-01, 6.0D-01, 2.3D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 5.607518 5 C px 273 -4.807141 10 C py
271 -4.068964 10 C s 300 -3.976932 11 C s
213 -3.917724 8 C s 101 3.606302 4 O s
217 3.299883 8 C s 242 3.124190 9 C s
184 2.933810 7 C s 97 2.399553 4 O s
Vector 353 Occ=0.000000D+00 E= 3.846120D+00
MO Center= -1.4D-01, 4.5D-01, 5.6D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 12.656071 9 C s 184 12.355030 7 C s
271 -12.312771 10 C s 213 -12.213884 8 C s
155 -11.096012 6 C s 126 8.994651 5 C s
214 5.728366 8 C px 244 5.225331 9 C py
127 4.897011 5 C px 217 -4.628095 8 C s
Vector 354 Occ=0.000000D+00 E= 3.856040D+00
MO Center= 6.3D-01, 1.8D-01, 1.9D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
429 -4.843825 19 H s 227 4.410691 8 C dxx
199 -4.217354 7 C dxy 122 3.961322 5 C s
257 3.810311 9 C dxy 143 3.554741 5 C dyy
419 3.443968 18 H s 39 -3.158255 2 C s
286 3.100359 10 C dxy 439 2.960805 20 H s
Vector 355 Occ=0.000000D+00 E= 3.912267D+00
MO Center= -2.0D+00, 6.5D-01, -1.7D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 11.321040 5 C s 271 -6.627265 10 C s
97 -4.186244 4 O s 184 3.591884 7 C s
272 3.577476 10 C px 213 -3.531516 8 C s
155 -3.421370 6 C s 128 -2.509513 5 C py
273 -2.391323 10 C py 358 -2.399839 13 O s
Vector 356 Occ=0.000000D+00 E= 3.939743D+00
MO Center= 4.0D-01, 1.4D-02, 1.9D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -15.902668 10 C s 126 14.797815 5 C s
155 -9.846274 6 C s 213 -9.151731 8 C s
184 9.052941 7 C s 242 8.256355 9 C s
273 -6.966640 10 C py 127 6.578454 5 C px
257 -5.023680 9 C dxy 170 4.699813 6 C dxy
Vector 357 Occ=0.000000D+00 E= 3.949102D+00
MO Center= -6.5D-01, -5.8D-01, 2.9D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.612172 5 C s 155 -5.129507 6 C s
271 -3.297907 10 C s 184 3.206766 7 C s
257 -2.853394 9 C dxy 217 2.719412 8 C s
43 -2.511177 2 C s 122 -2.445654 5 C s
68 2.268233 3 O s 227 -2.233951 8 C dxx
Vector 358 Occ=0.000000D+00 E= 3.967530D+00
MO Center= 2.4D+00, 1.1D+00, 3.4D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 3.961002 10 C s 126 -3.057484 5 C s
155 2.182636 6 C s 242 -2.138645 9 C s
213 1.800984 8 C s 184 -1.784374 7 C s
257 1.246110 9 C dxy 127 -1.052294 5 C px
199 -1.046777 7 C dxy 214 -1.038652 8 C px
Vector 359 Occ=0.000000D+00 E= 3.978595D+00
MO Center= -2.2D+00, 3.4D-01, 1.1D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.447417 5 C s 271 -3.320774 10 C s
97 -2.291081 4 O s 242 2.106419 9 C s
14 1.793332 1 C s 243 -1.627935 9 C px
155 -1.600408 6 C s 184 1.586387 7 C s
213 -1.477602 8 C s 101 -1.240023 4 O s
Vector 360 Occ=0.000000D+00 E= 4.003753D+00
MO Center= 2.0D+00, 9.6D-01, 3.4D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 1.795311 9 C s 271 -1.432941 10 C s
126 1.132400 5 C s 315 1.136279 11 C dxy
272 -1.123140 10 C px 155 -0.985933 6 C s
184 0.918766 7 C s 285 0.822721 10 C dxx
301 0.826784 11 C px 170 0.795350 6 C dxy
Vector 361 Occ=0.000000D+00 E= 4.007193D+00
MO Center= 1.0D-01, -1.2D+00, -3.0D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.272632 9 C s 272 -4.292132 10 C px
155 -3.269711 6 C s 213 -3.250403 8 C s
271 -3.006591 10 C s 184 2.973717 7 C s
301 2.521733 11 C px 243 -2.403909 9 C px
329 -2.300940 12 O s 128 2.253282 5 C py
Vector 362 Occ=0.000000D+00 E= 4.017922D+00
MO Center= 8.2D-01, 9.9D-01, 3.4D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 1.169892 9 C s 272 -1.093101 10 C px
43 1.025925 2 C s 273 0.963143 10 C py
243 -0.922985 9 C px 128 0.870033 5 C py
271 -0.859332 10 C s 141 0.804392 5 C dxy
11 -0.786445 1 C px 126 -0.782698 5 C s
Vector 363 Occ=0.000000D+00 E= 4.030692D+00
MO Center= -1.5D+00, 7.0D-01, -1.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.741649 5 C s 271 -3.475738 10 C s
14 -2.902521 1 C s 273 -2.271717 10 C py
184 2.011117 7 C s 128 -1.827920 5 C py
155 -1.823706 6 C s 127 1.740760 5 C px
242 1.738787 9 C s 11 1.713950 1 C px
Vector 364 Occ=0.000000D+00 E= 4.043836D+00
MO Center= 1.6D+00, 8.4D-01, 2.7D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.384228 1 C s 43 -1.721985 2 C s
217 1.343276 8 C s 242 -1.235829 9 C s
131 1.113243 5 C px 160 -1.046363 6 C px
184 -1.035225 7 C s 213 1.010229 8 C s
170 0.941349 6 C dxy 155 0.930959 6 C s
Vector 365 Occ=0.000000D+00 E= 4.051772D+00
MO Center= 4.5D-01, 2.1D-01, 1.7D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 4.400349 11 C s 273 4.362433 10 C py
126 -3.895309 5 C s 14 -3.512469 1 C s
128 3.337930 5 C py 43 3.201074 2 C s
141 3.183388 5 C dxy 170 -3.164820 6 C dxy
127 -2.550043 5 C px 285 -2.529321 10 C dxx
Vector 366 Occ=0.000000D+00 E= 4.095741D+00
MO Center= 9.4D-01, 1.3D-01, 1.6D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 9.390972 10 C s 242 -7.031645 9 C s
126 -6.936614 5 C s 213 6.414474 8 C s
227 -5.539909 8 C dxx 429 5.333139 19 H s
257 -3.568010 9 C dxy 439 -3.357471 20 H s
209 -3.297283 8 C s 259 2.913534 9 C dyy
Vector 367 Occ=0.000000D+00 E= 4.118955D+00
MO Center= -9.2D-01, 9.3D-01, 2.7D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.096191 7 C s 271 -4.798711 10 C s
419 4.084663 18 H s 14 3.861112 1 C s
213 -3.531107 8 C s 242 3.332286 9 C s
97 -3.263769 4 O s 201 -3.222151 7 C dyy
180 -3.116635 7 C s 199 -3.131815 7 C dxy
Vector 368 Occ=0.000000D+00 E= 4.124638D+00
MO Center= -2.8D+00, 7.0D-01, -1.7D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.943058 5 C s 419 -2.182187 18 H s
199 2.122698 7 C dxy 272 2.067086 10 C px
450 -2.044315 21 H s 273 -2.020626 10 C py
242 -1.995883 9 C s 128 -1.975422 5 C py
97 1.848204 4 O s 184 -1.721665 7 C s
Vector 369 Occ=0.000000D+00 E= 4.138065D+00
MO Center= -1.5D+00, 7.9D-01, -1.4D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -9.241080 10 C s 126 8.658506 5 C s
184 7.151239 7 C s 155 -6.305127 6 C s
213 -6.188131 8 C s 242 4.999125 9 C s
14 -2.863477 1 C s 188 2.819426 7 C s
419 2.754433 18 H s 127 2.710576 5 C px
Vector 370 Occ=0.000000D+00 E= 4.149039D+00
MO Center= 1.4D+00, 3.9D-01, 2.4D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.610162 7 C s 126 4.850648 5 C s
213 -4.494372 8 C s 257 -4.059672 9 C dxy
439 -3.678404 20 H s 141 3.147627 5 C dxy
180 -3.114416 7 C s 286 -3.003011 10 C dxy
419 3.003688 18 H s 271 -2.845843 10 C s
Vector 371 Occ=0.000000D+00 E= 4.155090D+00
MO Center= -2.5D+00, 4.7D-01, 1.6D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.240385 4 O s 242 -3.469567 9 C s
184 -3.350866 7 C s 419 -2.511637 18 H s
155 2.493540 6 C s 271 2.500811 10 C s
199 2.320696 7 C dxy 213 2.229589 8 C s
201 2.067878 7 C dyy 170 1.964965 6 C dxy
Vector 372 Occ=0.000000D+00 E= 4.172067D+00
MO Center= 1.7D+00, 8.0D-01, 3.4D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 5.412458 9 C s 409 4.968232 17 H s
213 -4.914340 8 C s 155 4.416619 6 C s
439 4.252285 20 H s 259 -3.319401 9 C dyy
170 3.269872 6 C dxy 209 3.099695 8 C s
127 -3.010593 5 C px 429 -2.933610 19 H s
Vector 373 Occ=0.000000D+00 E= 4.195212D+00
MO Center= 5.8D-01, 2.9D-01, 2.8D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 9.426990 6 C s 184 -8.093318 7 C s
213 7.009635 8 C s 242 -4.500202 9 C s
300 4.015409 11 C s 288 3.518977 10 C dyy
286 3.161849 10 C dxy 126 -3.098865 5 C s
214 -2.964489 8 C px 128 -2.844640 5 C py
Vector 374 Occ=0.000000D+00 E= 4.229792D+00
MO Center= 8.8D-01, 6.5D-01, 3.2D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 10.189202 6 C s 242 -9.463527 9 C s
184 -8.953156 7 C s 213 8.574083 8 C s
126 -6.613723 5 C s 151 -4.820323 6 C s
271 4.698153 10 C s 238 4.416571 9 C s
180 4.202464 7 C s 169 -3.731374 6 C dxx
Vector 375 Occ=0.000000D+00 E= 4.260800D+00
MO Center= 2.5D-01, -2.9D-01, 2.3D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 4.439021 8 C s 184 -3.944921 7 C s
170 -3.553552 6 C dxy 217 -3.338124 8 C s
199 -3.304309 7 C dxy 68 -2.895315 3 O s
271 -2.819274 10 C s 159 2.690255 6 C s
450 2.431543 21 H s 230 -2.181882 8 C dyy
Vector 376 Occ=0.000000D+00 E= 4.269672D+00
MO Center= 1.7D+00, 8.9D-01, 3.4D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -3.120004 8 C s 244 3.006391 9 C py
126 2.960305 5 C s 184 -2.403010 7 C s
257 -2.383272 9 C dxy 156 2.196523 6 C px
215 2.129697 8 C py 155 -2.025381 6 C s
243 1.981091 9 C px 273 -1.883549 10 C py
Vector 377 Occ=0.000000D+00 E= 4.273367D+00
MO Center= -2.1D+00, 1.5D-01, 2.3D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 2.667198 10 C s 242 -2.380825 9 C s
39 2.178271 2 C s 68 -1.982054 3 O s
409 1.888085 17 H s 217 -1.863115 8 C s
273 1.725452 10 C py 10 -1.674791 1 C s
127 -1.679822 5 C px 302 1.642132 11 C py
Vector 378 Occ=0.000000D+00 E= 4.300435D+00
MO Center= 1.2D+00, 3.5D-01, 2.7D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 4.394652 10 C s 156 3.947359 6 C px
126 -3.594712 5 C s 185 3.493915 7 C px
155 3.348894 6 C s 184 -2.778947 7 C s
217 2.712918 8 C s 122 2.664356 5 C s
128 2.647856 5 C py 329 -2.460520 12 O s
Vector 379 Occ=0.000000D+00 E= 4.339516D+00
MO Center= 1.5D+00, 6.4D-01, 3.0D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 4.918286 8 C py 126 4.270520 5 C s
185 -4.065117 7 C px 243 3.947007 9 C px
300 -3.908089 11 C s 140 3.883546 5 C dxx
159 3.699132 6 C s 288 -3.577135 10 C dyy
217 -3.545049 8 C s 304 -3.497982 11 C s
Vector 380 Occ=0.000000D+00 E= 4.403399D+00
MO Center= 4.5D-01, -1.5D-01, 3.4D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 5.442610 5 C py 156 4.721434 6 C px
215 -4.552113 8 C py 185 4.411971 7 C px
213 4.384685 8 C s 242 -4.136226 9 C s
244 -3.726993 9 C py 273 3.663527 10 C py
272 -3.533802 10 C px 243 -3.171606 9 C px
Vector 381 Occ=0.000000D+00 E= 4.409526D+00
MO Center= -9.9D-02, -3.4D-01, 3.6D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 4.816133 10 C px 128 -3.941077 5 C py
185 -3.656138 7 C px 215 3.497794 8 C py
243 3.406433 9 C px 156 -3.368928 6 C px
409 -2.763466 17 H s 126 -2.322673 5 C s
180 -2.294408 7 C s 244 2.267865 9 C py
Vector 382 Occ=0.000000D+00 E= 4.444043D+00
MO Center= 1.4D+00, 4.2D-01, 3.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.205235 5 C s 217 -6.044538 8 C s
429 -6.008510 19 H s 128 -5.892007 5 C py
272 5.582112 10 C px 227 5.450220 8 C dxx
439 4.514423 20 H s 159 4.394432 6 C s
257 3.795507 9 C dxy 243 3.417742 9 C px
Vector 383 Occ=0.000000D+00 E= 4.576558D+00
MO Center= 1.2D+00, -3.0D-01, 1.6D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
439 4.945603 20 H s 170 4.788276 6 C dxy
199 3.939730 7 C dxy 300 3.535664 11 C s
184 3.177722 7 C s 259 -2.978245 9 C dyy
419 -2.975259 18 H s 409 2.659217 17 H s
217 -2.644469 8 C s 242 -2.403524 9 C s
Vector 384 Occ=0.000000D+00 E= 4.628421D+00
MO Center= 1.4D+00, 4.9D-01, 3.0D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.782865 5 C s 271 -10.086034 10 C s
242 8.391610 9 C s 213 -7.628846 8 C s
143 -7.494285 5 C dyy 286 -7.181732 10 C dxy
155 -6.918530 6 C s 151 6.589003 6 C s
209 6.328945 8 C s 122 -6.104600 5 C s
Vector 385 Occ=0.000000D+00 E= 4.690180D+00
MO Center= -3.0D+00, 7.6D-01, -1.7D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.557283 1 C s 43 -4.702554 2 C s
39 2.092069 2 C s 6 1.866784 1 C s
44 1.720355 2 C px 36 1.626121 2 C px
10 -1.571412 1 C s 7 1.547879 1 C px
24 1.463746 1 C dxx 53 -1.443362 2 C dxx
Vector 386 Occ=0.000000D+00 E= 4.729344D+00
MO Center= 2.3D+00, 8.2D-01, 3.2D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -4.482167 10 C s 184 4.345602 7 C s
242 3.869974 9 C s 155 -2.864188 6 C s
286 -2.853843 10 C dxy 217 2.595946 8 C s
131 2.491370 5 C px 429 -2.427431 19 H s
126 2.401784 5 C s 300 -2.056680 11 C s
Vector 387 Occ=0.000000D+00 E= 4.787866D+00
MO Center= 1.2D+00, 7.2D-01, 3.6D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.440981 6 C s 242 -3.571499 9 C s
170 -3.223750 6 C dxy 409 -3.094661 17 H s
257 2.597549 9 C dxy 272 2.050846 10 C px
127 -1.959247 5 C px 439 1.942480 20 H s
126 1.803166 5 C s 160 -1.741129 6 C px
Vector 388 Occ=0.000000D+00 E= 4.996732D+00
MO Center= 1.4D+00, 1.7D-01, 2.4D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.237294 5 C s 101 -1.920452 4 O s
14 -1.879329 1 C s 271 1.887874 10 C s
122 -1.735213 5 C s 304 1.738830 11 C s
300 1.697295 11 C s 429 1.663578 19 H s
239 -1.648265 9 C px 277 1.644300 10 C py
Vector 389 Occ=0.000000D+00 E= 5.045915D+00
MO Center= -3.2D+00, 4.9D-01, -1.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 1.176916 5 C py 8 -0.972732 1 C py
272 -0.975485 10 C px 271 0.953927 10 C s
393 -0.862128 15 H py 9 -0.844765 1 C pz
389 -0.834236 15 H s 155 -0.781886 6 C s
384 -0.751320 14 H pz 390 0.684801 15 H s
Vector 390 Occ=0.000000D+00 E= 5.080043D+00
MO Center= -8.9D-01, -2.1D+00, 1.2D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
357 1.425284 13 O pz 353 -1.144447 13 O pz
217 1.088920 8 C s 361 -1.054961 13 O pz
126 -0.823320 5 C s 188 0.774258 7 C s
304 -0.727515 11 C s 14 -0.681516 1 C s
273 0.648747 10 C py 365 0.642832 13 O pz
Vector 391 Occ=0.000000D+00 E= 5.108119D+00
MO Center= -2.2D-01, 4.9D-01, -5.2D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.680422 2 C s 14 -1.481791 1 C s
286 -1.294269 10 C dxy 126 1.149699 5 C s
124 1.081030 5 C py 182 1.051249 7 C py
184 0.972915 7 C s 180 -0.950125 7 C s
228 -0.927496 8 C dxy 201 -0.912640 7 C dyy
Vector 392 Occ=0.000000D+00 E= 5.118305D+00
MO Center= -1.4D+00, 1.0D+00, -3.2D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.180358 1 C s 43 -2.064296 2 C s
126 -1.314946 5 C s 44 1.174162 2 C px
39 1.066206 2 C s 131 -1.041863 5 C px
188 -1.042717 7 C s 124 1.001071 5 C py
153 0.881039 6 C py 8 -0.866797 1 C py
Vector 393 Occ=0.000000D+00 E= 5.122319D+00
MO Center= 3.7D-01, -1.6D+00, -3.7D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.823532 5 C s 217 1.593706 8 C s
188 1.533909 7 C s 304 -1.500878 11 C s
160 -1.378230 6 C px 131 1.344001 5 C px
248 -1.304507 9 C py 328 -1.190148 12 O pz
14 0.976561 1 C s 132 -0.954363 5 C py
Vector 394 Occ=0.000000D+00 E= 5.132446D+00
MO Center= 1.8D+00, 3.3D-01, 2.1D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 1.833636 6 C px 300 1.618703 11 C s
248 1.517334 9 C py 151 -1.486181 6 C s
217 -1.465306 8 C s 188 -1.440352 7 C s
155 1.416523 6 C s 180 1.351183 7 C s
169 -1.284159 6 C dxx 170 1.280194 6 C dxy
Vector 395 Occ=0.000000D+00 E= 5.143136D+00
MO Center= -1.1D+00, 1.2D+00, -6.4D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 0.981358 4 O s 156 -0.956137 6 C px
127 0.936940 5 C px 66 0.907713 3 O py
67 0.877154 3 O pz 209 -0.857661 8 C s
184 0.847342 7 C s 141 -0.796320 5 C dxy
101 0.791970 4 O s 39 -0.753885 2 C s
Vector 396 Occ=0.000000D+00 E= 5.242877D+00
MO Center= 1.5D+00, 8.2D-01, 3.6D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 4.881462 8 C dxx 201 -4.119377 7 C dyy
257 3.778677 9 C dxy 429 -3.705251 19 H s
419 3.633576 18 H s 273 3.226151 10 C py
180 -2.886276 7 C s 209 2.882096 8 C s
170 -2.852633 6 C dxy 199 -2.713288 7 C dxy
Vector 397 Occ=0.000000D+00 E= 5.257604D+00
MO Center= 4.6D-01, 6.1D-01, 3.4D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 4.089965 5 C py 272 -3.899704 10 C px
155 -3.215605 6 C s 199 3.218487 7 C dxy
227 -2.818224 8 C dxx 101 2.526901 4 O s
170 2.439348 6 C dxy 188 2.388514 7 C s
429 2.357888 19 H s 304 -2.254428 11 C s
Vector 398 Occ=0.000000D+00 E= 5.341582D+00
MO Center= -4.1D-01, 7.9D-01, -4.5D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.444891 1 C s 217 3.060559 8 C s
101 2.898626 4 O s 43 -2.791034 2 C s
40 -2.410914 2 C px 159 -2.199424 6 C s
39 -2.057357 2 C s 44 1.955769 2 C px
141 1.808788 5 C dxy 228 1.654802 8 C dxy
Vector 399 Occ=0.000000D+00 E= 5.371627D+00
MO Center= -2.4D-01, 4.5D-01, -3.1D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.445013 1 C s 128 -3.402773 5 C py
43 -2.843819 2 C s 272 2.744527 10 C px
155 2.170709 6 C s 44 1.905396 2 C px
271 -1.747776 10 C s 141 -1.706267 5 C dxy
157 -1.694721 6 C py 228 -1.632468 8 C dxy
Vector 400 Occ=0.000000D+00 E= 5.431220D+00
MO Center= 8.1D-01, -1.7D+00, -1.9D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 3.590934 10 C dxy 273 -2.880837 10 C py
141 -2.743993 5 C dxy 124 -2.165652 5 C py
302 -1.861182 11 C py 358 -1.763981 13 O s
288 -1.680647 10 C dyy 128 -1.608590 5 C py
127 1.555933 5 C px 301 -1.527267 11 C px
Vector 401 Occ=0.000000D+00 E= 5.641510D+00
MO Center= -1.3D+00, 5.3D-01, 1.6D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
273 3.324489 10 C py 271 2.938717 10 C s
217 2.538425 8 C s 140 -2.504422 5 C dxx
170 -2.368839 6 C dxy 127 -2.323315 5 C px
300 2.262777 11 C s 39 2.240928 2 C s
128 2.184151 5 C py 43 -1.980414 2 C s
Vector 402 Occ=0.000000D+00 E= 5.772025D+00
MO Center= -6.5D-01, -2.0D+00, 1.3D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 3.519966 10 C s 126 -2.956493 5 C s
272 -2.317765 10 C px 285 -2.271577 10 C dxx
300 -1.899722 11 C s 362 1.820336 13 O s
329 -1.735322 12 O s 128 1.683856 5 C py
302 -1.650337 11 C py 356 -1.635513 13 O py
Vector 403 Occ=0.000000D+00 E= 5.952942D+00
MO Center= -9.8D-01, 3.9D-01, 2.8D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.676335 6 C s 271 4.508370 10 C s
127 -4.209156 5 C px 242 -3.782111 9 C s
184 -3.071691 7 C s 126 -2.960305 5 C s
272 2.867750 10 C px 273 2.413004 10 C py
170 -2.250999 6 C dxy 213 2.068622 8 C s
Vector 404 Occ=0.000000D+00 E= 6.132074D+00
MO Center= -3.0D-01, -2.1D+00, 1.6D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 3.441406 10 C dxy 155 2.610421 6 C s
242 -2.016026 9 C s 257 1.931327 9 C dxy
143 1.860324 5 C dyy 298 -1.739300 11 C py
126 -1.628418 5 C s 128 -1.604654 5 C py
184 -1.569905 7 C s 272 1.461066 10 C px
Vector 405 Occ=0.000000D+00 E= 6.327249D+00
MO Center= -1.6D+00, 1.5D+00, -8.7D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 2.319943 2 C s 155 -2.305170 6 C s
38 -1.989330 2 C pz 39 -1.980002 2 C s
37 1.848231 2 C py 67 -1.589121 3 O pz
66 1.516461 3 O py 126 1.487059 5 C s
184 1.414342 7 C s 57 -1.381095 2 C dyz
Vector 406 Occ=0.000000D+00 E= 6.469198D+00
MO Center= 4.6D-01, -2.6D+00, -2.6D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 2.696497 9 C s 315 2.462410 11 C dxy
297 -2.175038 11 C px 285 1.902427 10 C dxx
298 1.829384 11 C py 317 -1.819555 11 C dyy
296 -1.604732 11 C s 238 -1.587229 9 C s
327 1.564536 12 O py 329 1.488448 12 O s
Vector 407 Occ=0.000000D+00 E= 6.824302D+00
MO Center= 6.1D-01, -2.7D+00, -3.8D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.340207 5 C s 339 -1.274477 12 O dxz
341 -1.003075 12 O dyz 272 0.767374 10 C px
273 -0.765609 10 C py 368 -0.763642 13 O dxz
345 0.637754 12 O dxz 155 -0.603422 6 C s
347 0.511041 12 O dyz 301 -0.451407 11 C px
Vector 408 Occ=0.000000D+00 E= 6.836635D+00
MO Center= -1.5D+00, 1.6D+00, -1.0D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 1.311322 3 O dxy 156 -1.268781 6 C px
78 1.116768 3 O dxz 97 1.014140 4 O s
128 -0.858918 5 C py 126 -0.761598 5 C s
83 -0.695664 3 O dxy 184 0.650246 7 C s
185 -0.613383 7 C px 143 -0.608983 5 C dyy
Vector 409 Occ=0.000000D+00 E= 6.902093D+00
MO Center= -1.5D+00, 1.6D+00, -1.1D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 1.427098 5 C px 101 1.291509 4 O s
97 1.228522 4 O s 155 -1.055950 6 C s
273 -1.017041 10 C py 39 -0.985623 2 C s
184 0.959218 7 C s 80 0.913019 3 O dyz
271 -0.858663 10 C s 76 -0.832752 3 O dxx
Vector 410 Occ=0.000000D+00 E= 6.915579D+00
MO Center= -5.5D-01, -2.3D+00, 1.0D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
370 1.525958 13 O dyz 217 1.318822 8 C s
272 -1.294331 10 C px 97 1.173500 4 O s
128 1.177631 5 C py 155 -1.156662 6 C s
242 1.025142 9 C s 376 -0.933575 13 O dyz
160 -0.795862 6 C px 159 -0.716598 6 C s
Vector 411 Occ=0.000000D+00 E= 6.947011D+00
MO Center= 8.7D-01, -2.7D+00, -4.8D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.510260 5 C s 301 -1.282508 11 C px
273 -1.245072 10 C py 358 -1.209970 13 O s
338 1.103661 12 O dxy 315 1.061724 11 C dxy
127 1.023486 5 C px 329 1.002716 12 O s
362 -0.954021 13 O s 271 -0.864812 10 C s
Vector 412 Occ=0.000000D+00 E= 7.019887D+00
MO Center= -1.3D+00, 5.3D-01, -4.6D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 1.754791 5 C py 155 -1.423285 6 C s
272 -1.367998 10 C px 271 1.322434 10 C s
141 -1.008685 5 C dxy 242 0.922996 9 C s
273 0.801464 10 C py 170 -0.791475 6 C dxy
107 0.777720 4 O dxz 368 0.647223 13 O dxz
Vector 413 Occ=0.000000D+00 E= 7.027900D+00
MO Center= -6.8D-01, -1.6D+00, -1.3D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 1.304409 13 O dxz 155 1.151282 6 C s
374 -0.929877 13 O dxz 271 -0.875546 10 C s
170 0.854078 6 C dxy 128 -0.800183 5 C py
43 0.688470 2 C s 286 -0.645703 10 C dxy
339 -0.589144 12 O dxz 141 0.572100 5 C dxy
Vector 414 Occ=0.000000D+00 E= 7.069178D+00
MO Center= -1.2D+00, 4.9D-01, 7.2D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.749456 4 O s 217 1.459905 8 C s
155 -1.368815 6 C s 109 1.325275 4 O dyz
122 -1.133820 5 C s 126 1.127740 5 C s
115 -0.999492 4 O dyz 140 -0.982335 5 C dxx
143 -0.834246 5 C dyy 160 -0.836815 6 C px
Vector 415 Occ=0.000000D+00 E= 7.122243D+00
MO Center= -1.3D-01, -1.4D+00, -2.1D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 1.067398 11 C dxy 126 0.879854 5 C s
341 -0.819291 12 O dyz 286 0.791693 10 C dxy
170 -0.686394 6 C dxy 347 0.662975 12 O dyz
339 0.629466 12 O dxz 43 -0.601683 2 C s
128 -0.556615 5 C py 140 -0.520181 5 C dxx
Vector 416 Occ=0.000000D+00 E= 7.132320D+00
MO Center= -5.0D-01, -8.1D-01, -2.7D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 1.177608 10 C dxy 170 -1.035715 6 C dxy
341 0.844597 12 O dyz 257 0.839445 9 C dxy
143 0.733194 5 C dyy 199 -0.672861 7 C dxy
107 0.651127 4 O dxz 347 -0.636370 12 O dyz
409 -0.625462 17 H s 140 -0.580208 5 C dxx
Vector 417 Occ=0.000000D+00 E= 7.199275D+00
MO Center= -1.1D+00, 4.3D-02, 1.5D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 1.275878 5 C dxy 286 1.230711 10 C dxy
107 -1.133071 4 O dxz 106 -1.028164 4 O dxy
113 0.978082 4 O dxz 257 0.940426 9 C dxy
97 0.933276 4 O s 112 0.911766 4 O dxy
155 0.818398 6 C s 128 -0.810278 5 C py
Vector 418 Occ=0.000000D+00 E= 7.280582D+00
MO Center= -4.1D-01, -2.0D+00, -1.0D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 4.611730 13 O s 329 -2.996520 12 O s
301 2.971036 11 C px 272 -2.135342 10 C px
126 -2.071625 5 C s 333 -1.547572 12 O s
68 1.490801 3 O s 302 -1.471361 11 C py
362 1.419267 13 O s 242 1.411438 9 C s
Vector 419 Occ=0.000000D+00 E= 7.295533D+00
MO Center= -1.4D+00, 1.0D+00, -7.8D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.407421 3 O s 39 2.022344 2 C s
42 1.992446 2 C pz 101 -1.923695 4 O s
41 -1.835762 2 C py 56 -1.426409 2 C dyy
58 -1.356085 2 C dzz 300 1.311986 11 C s
69 -1.238665 3 O px 71 1.208491 3 O pz
Vector 420 Occ=0.000000D+00 E= 7.329387D+00
MO Center= 1.4D-01, -1.6D+00, -5.0D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.700334 3 O s 329 2.410943 12 O s
317 -2.163412 11 C dyy 286 1.929550 10 C dxy
97 1.711899 4 O s 242 1.592649 9 C s
271 -1.392878 10 C s 330 -1.271434 12 O px
155 -1.253435 6 C s 257 1.205394 9 C dxy
Vector 421 Occ=0.000000D+00 E= 7.367846D+00
MO Center= -7.1D-01, -1.7D-01, -5.7D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.982923 3 O s 97 2.752025 4 O s
53 -1.908941 2 C dxx 358 1.720305 13 O s
10 -1.651626 1 C s 39 1.320274 2 C s
35 -1.290456 2 C s 71 1.132425 3 O pz
86 -1.133168 3 O dyz 127 1.084860 5 C px
Vector 422 Occ=0.000000D+00 E= 7.390549D+00
MO Center= -1.3D-01, -1.9D+00, -2.3D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 4.354695 13 O s 329 3.852513 12 O s
314 -2.513572 11 C dxx 126 2.452215 5 C s
68 -2.097116 3 O s 242 2.006356 9 C s
296 -1.906548 11 C s 317 -1.775713 11 C dyy
331 1.704069 12 O py 273 -1.655689 10 C py
Vector 423 Occ=0.000000D+00 E= 7.468339D+00
MO Center= -1.1D+00, -4.2D-01, 1.6D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.029063 5 C s 14 -2.058454 1 C s
97 2.058682 4 O s 271 -1.832440 10 C s
155 -1.768245 6 C s 43 1.714194 2 C s
329 1.607098 12 O s 213 -1.570055 8 C s
304 1.449303 11 C s 35 -1.336381 2 C s
Vector 424 Occ=0.000000D+00 E= 7.492336D+00
MO Center= -9.1D-01, -1.0D+00, 1.1D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 2.203596 12 O s 217 1.959404 8 C s
300 1.840794 11 C s 159 -1.801415 6 C s
141 1.704630 5 C dxy 43 -1.693557 2 C s
126 1.673930 5 C s 14 1.553725 1 C s
304 1.540698 11 C s 314 -1.510258 11 C dxx
Vector 425 Occ=0.000000D+00 E= 7.582695D+00
MO Center= -1.0D+00, -5.8D-01, 2.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.904581 4 O s 155 -2.504119 6 C s
127 2.455325 5 C px 98 2.334192 4 O px
122 -1.978713 5 C s 242 1.591176 9 C s
271 -1.569597 10 C s 272 -1.431337 10 C px
143 -1.278220 5 C dyy 140 -1.258298 5 C dxx
Vector 426 Occ=0.000000D+00 E= 7.650225D+00
MO Center= -9.0D-01, -1.2D+00, 2.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
273 -2.364829 10 C py 97 2.272589 4 O s
127 2.075405 5 C px 358 2.022464 13 O s
98 1.881960 4 O px 449 -1.870901 21 H s
126 1.708974 5 C s 140 -1.711591 5 C dxx
122 -1.604331 5 C s 373 -1.409750 13 O dxy
Vector 427 Occ=0.000000D+00 E= 8.613536D+00
MO Center= 1.8D+00, 7.1D-01, 3.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 3.549865 8 C s 126 3.439471 5 C s
180 3.325978 7 C s 238 3.066175 9 C s
151 3.037528 6 C s 14 2.774100 1 C s
184 2.584037 7 C s 267 2.475820 10 C s
43 -2.446705 2 C s 242 2.087405 9 C s
Vector 428 Occ=0.000000D+00 E= 8.742592D+00
MO Center= 1.5D+00, 4.6D-01, 2.9D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 -3.755326 9 C s 151 3.689848 6 C s
267 -3.584575 10 C s 180 3.042473 7 C s
271 -2.693459 10 C s 184 2.628678 7 C s
155 2.465954 6 C s 242 -2.270426 9 C s
284 1.682753 10 C dzz 255 1.657183 9 C dzz
Vector 429 Occ=0.000000D+00 E= 8.752144D+00
MO Center= 1.2D+00, 5.1D-01, 3.2D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.106718 5 C s 122 3.649276 5 C s
209 -3.524027 8 C s 213 -3.089723 8 C s
267 2.985284 10 C s 151 2.461722 6 C s
140 -2.431890 5 C dxx 134 -2.036527 5 C dxx
139 -2.043617 5 C dzz 137 -2.007187 5 C dyy
Vector 430 Occ=0.000000D+00 E= 8.823484D+00
MO Center= -3.1D+00, 8.5D-01, -2.1D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.105033 1 C s 6 5.978564 1 C s
39 4.135266 2 C s 14 3.510508 1 C s
43 -3.326793 2 C s 18 -2.825547 1 C dxx
21 -2.823712 1 C dyy 23 -2.822113 1 C dzz
35 2.704731 2 C s 27 -2.181402 1 C dyy
Vector 431 Occ=0.000000D+00 E= 8.897914D+00
MO Center= -1.3D+00, -6.4D-02, -2.8D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.725832 2 C s 10 -4.616499 1 C s
300 -4.408042 11 C s 35 3.821300 2 C s
296 -3.439444 11 C s 50 -2.194313 2 C dyy
52 -2.198290 2 C dzz 56 -2.183496 2 C dyy
58 -2.191035 2 C dzz 47 -2.141806 2 C dxx
Vector 432 Occ=0.000000D+00 E= 8.906067D+00
MO Center= -5.7D-01, -7.9D-01, -1.9D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 6.523503 11 C s 39 6.054642 2 C s
296 4.350060 11 C s 10 -3.646706 1 C s
35 2.775743 2 C s 304 2.579364 11 C s
308 -2.360547 11 C dxx 311 -2.363538 11 C dyy
313 -2.353272 11 C dzz 314 -2.340778 11 C dxx
Vector 433 Occ=0.000000D+00 E= 8.977123D+00
MO Center= 1.5D+00, 6.9D-01, 3.4D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.810672 7 C s 271 5.340672 10 C s
155 -4.610033 6 C s 242 -4.201278 9 C s
188 -3.536943 7 C s 304 3.461485 11 C s
180 3.332168 7 C s 151 -2.731035 6 C s
267 2.672773 10 C s 300 -2.577807 11 C s
Vector 434 Occ=0.000000D+00 E= 8.994522D+00
MO Center= 1.6D+00, 4.9D-01, 2.9D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.133356 5 C s 213 5.641650 8 C s
155 -4.369305 6 C s 217 -4.339020 8 C s
159 3.659207 6 C s 242 -3.349073 9 C s
209 3.280868 8 C s 271 -2.706515 10 C s
122 2.526068 5 C s 140 -2.362721 5 C dxx
Vector 435 Occ=0.000000D+00 E= 9.105339D+00
MO Center= 1.5D+00, 3.7D-01, 2.8D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.167602 5 C s 271 -8.163722 10 C s
242 7.006649 9 C s 155 -6.600586 6 C s
213 -6.255279 8 C s 184 6.008761 7 C s
300 2.927638 11 C s 238 2.343078 9 C s
209 -2.146328 8 C s 217 2.067061 8 C s
Vector 436 Occ=0.000000D+00 E= 1.773290D+01
MO Center= -1.3D-01, -2.4D+00, -1.6D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
354 5.856830 13 O s 325 4.975485 12 O s
358 4.339228 13 O s 329 3.909141 12 O s
217 2.866279 8 C s 366 -2.486365 13 O dxx
369 -2.488616 13 O dyy 371 -2.497615 13 O dzz
337 -2.105004 12 O dxx 340 -2.109760 12 O dyy
Vector 437 Occ=0.000000D+00 E= 1.785906D+01
MO Center= -1.5D+00, 1.6D+00, -1.1D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 7.210242 3 O s 68 6.838753 3 O s
76 -3.156486 3 O dxx 79 -3.161417 3 O dyy
81 -3.161939 3 O dzz 82 -2.708972 3 O dxx
217 -2.716271 8 C s 85 -2.664187 3 O dyy
87 -2.657769 3 O dzz 72 -2.453980 3 O s
Vector 438 Occ=0.000000D+00 E= 1.798124D+01
MO Center= 1.1D-01, -2.3D+00, -2.1D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 6.106504 12 O s 325 5.445835 12 O s
358 -4.881415 13 O s 354 -4.370744 13 O s
126 2.820846 5 C s 337 -2.432998 12 O dxx
340 -2.441184 12 O dyy 342 -2.438022 12 O dzz
97 2.334500 4 O s 93 2.147422 4 O s
Vector 439 Occ=0.000000D+00 E= 1.801768D+01
MO Center= -1.1D+00, 8.5D-02, 3.3D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.596657 4 O s 93 6.778591 4 O s
108 -3.097329 4 O dyy 105 -3.074933 4 O dxx
110 -3.088774 4 O dzz 111 -2.900590 4 O dxx
116 -2.810863 4 O dzz 114 -2.796011 4 O dyy
127 2.399191 5 C px 68 -2.309336 3 O s
Vector 440 Occ=0.000000D+00 E= 3.482677D+01
MO Center= 1.8D+00, 6.3D-01, 3.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.078879 5 C s 242 3.266552 9 C s
209 3.228088 8 C s 14 3.199285 1 C s
184 3.145193 7 C s 151 2.860082 6 C s
238 2.711417 9 C s 180 2.682721 7 C s
43 -2.492924 2 C s 267 2.170897 10 C s
Vector 441 Occ=0.000000D+00 E= 3.535027D+01
MO Center= -3.1D+00, 8.1D-01, -1.6D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.628084 1 C s 6 5.636445 1 C s
14 4.428064 1 C s 43 -4.204084 2 C s
2 -4.152994 1 C s 39 3.961259 2 C s
18 -2.541978 1 C dxx 21 -2.531158 1 C dyy
23 -2.529092 1 C dzz 24 -2.483111 1 C dxx
Vector 442 Occ=0.000000D+00 E= 3.582641D+01
MO Center= 1.5D+00, 9.2D-02, 2.2D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 7.026888 11 C s 184 -5.794911 7 C s
242 4.332784 9 C s 271 -4.266516 10 C s
180 -4.003691 7 C s 176 3.124188 7 C s
296 2.826003 11 C s 43 2.714349 2 C s
292 -2.713792 11 C s 14 -2.555551 1 C s
Vector 443 Occ=0.000000D+00 E= 3.588942D+01
MO Center= -2.0D+00, 1.0D+00, -3.2D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.610330 2 C s 10 -5.957916 1 C s
35 4.232286 2 C s 31 -4.170299 2 C s
53 -3.364696 2 C dxx 56 -3.306779 2 C dyy
58 -3.238250 2 C dzz 50 -2.565987 2 C dyy
52 -2.564440 2 C dzz 47 -2.529149 2 C dxx
Vector 444 Occ=0.000000D+00 E= 3.596695D+01
MO Center= 1.7D+00, 9.7D-01, 3.9D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.174950 6 C s 213 -5.384083 8 C s
217 4.867521 8 C s 242 4.499488 9 C s
151 3.631087 6 C s 209 -3.257513 8 C s
147 -3.149556 6 C s 160 -2.857097 6 C px
172 -2.729272 6 C dyy 205 2.687474 8 C s
Vector 445 Occ=0.000000D+00 E= 3.615003D+01
MO Center= 1.3D+00, -4.7D-01, 1.1D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.725889 8 C s 304 -5.329525 11 C s
188 4.782168 7 C s 184 -4.147310 7 C s
267 -3.932356 10 C s 271 -3.859222 10 C s
300 -3.763572 11 C s 296 -3.564802 11 C s
209 3.151858 8 C s 159 3.043786 6 C s
Vector 446 Occ=0.000000D+00 E= 3.630278D+01
MO Center= 1.2D+00, -4.7D-01, 1.2D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 5.027838 10 C s 300 -4.603572 11 C s
238 4.536341 9 C s 126 -4.237601 5 C s
151 -3.437866 6 C s 234 -2.813902 9 C s
285 -2.375973 10 C dxx 127 -2.314422 5 C px
217 2.316011 8 C s 292 2.256912 11 C s
Vector 447 Occ=0.000000D+00 E= 3.639374D+01
MO Center= 7.2D-01, 2.5D-01, 2.6D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.848922 5 C s 122 3.692701 5 C s
242 -3.260983 9 C s 267 3.221304 10 C s
180 -3.113916 7 C s 118 -3.069256 5 C s
140 -2.983886 5 C dxx 217 -2.717447 8 C s
300 -2.632066 11 C s 184 -2.614748 7 C s
Vector 448 Occ=0.000000D+00 E= 3.686569D+01
MO Center= 9.4D-01, 3.9D-01, 3.0D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.060490 5 C s 271 -5.782864 10 C s
155 -4.461090 6 C s 122 4.087403 5 C s
242 3.933713 9 C s 300 3.619742 11 C s
118 -3.072105 5 C s 151 -2.960220 6 C s
209 -2.969502 8 C s 238 2.949608 9 C s
Vector 449 Occ=0.000000D+00 E= 6.722874D+01
MO Center= 1.2D-01, -2.4D+00, -2.9D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 4.684757 12 O s 325 3.916918 12 O s
354 3.410473 13 O s 358 3.304407 13 O s
321 -3.190113 12 O s 217 2.837845 8 C s
350 -2.723705 13 O s 159 -2.077364 6 C s
320 1.996755 12 O s 343 -1.826839 12 O dxx
Vector 450 Occ=0.000000D+00 E= 6.769222D+01
MO Center= -1.5D+00, 1.5D+00, -1.1D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.288329 3 O s 64 4.997606 3 O s
60 -4.218013 3 O s 217 -2.652439 8 C s
59 2.623273 3 O s 82 -2.532374 3 O dxx
85 -2.497606 3 O dyy 72 -2.484432 3 O s
87 -2.494231 3 O dzz 76 -2.297179 3 O dxx
Vector 451 Occ=0.000000D+00 E= 6.810188D+01
MO Center= -4.1D-02, -2.6D+00, -1.5D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 -6.024581 13 O s 329 5.912695 12 O s
354 -3.805146 13 O s 325 3.346948 12 O s
350 3.276419 13 O s 321 -2.924357 12 O s
126 2.671305 5 C s 272 2.249344 10 C px
377 2.056098 13 O dzz 349 -2.027129 13 O s
Vector 452 Occ=0.000000D+00 E= 6.898389D+01
MO Center= -1.2D+00, 3.4D-01, 4.7D-01, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.817116 4 O s 93 5.081573 4 O s
89 -4.476856 4 O s 127 3.179143 5 C px
217 -3.192193 8 C s 111 -3.052814 4 O dxx
116 -2.953108 4 O dzz 114 -2.923713 4 O dyy
88 2.742760 4 O s 108 -2.496396 4 O dyy
center of mass
--------------
x = 0.03196394 y = -0.05180034 z = -0.01138518
moments of inertia (a.u.)
------------------
1820.565100426316 266.957260442817 -218.035927451407
266.957260442817 2325.860384524111 -39.090434161461
-218.035927451407 -39.090434161461 3819.204058368990
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -47.000000 -47.000000 94.000000
1 1 0 0 -0.656079 -0.271688 -0.271688 -0.112703
1 0 1 0 1.581208 0.678449 0.678449 0.224311
1 0 0 1 0.870257 0.145802 0.145802 0.578652
2 2 0 0 -42.561523 -629.679611 -629.679611 1216.797699
2 1 1 0 3.078279 68.081523 68.081523 -133.084768
2 1 0 1 -0.348631 -57.442841 -57.442841 114.537052
2 0 2 0 -65.364472 -466.450288 -466.450288 867.536104
2 0 1 1 1.744235 -11.972614 -11.972614 25.689464
2 0 0 2 -58.178092 -72.556769 -72.556769 86.935446
Line search:
step= 1.00 grad=-1.6D-06 hess= 5.6D-07 energy= -648.178805 mode=accept
new step= 1.00 predicted energy= -648.178805
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 C 6.0000 -3.46375806 0.76323886 -0.14936445
2 C 6.0000 -2.02670211 1.08266213 -0.39811412
3 O 8.0000 -1.58984031 1.84272251 -1.20285493
4 O 8.0000 -1.22812238 0.34649181 0.45584971
5 C 6.0000 0.15717888 0.46545039 0.35579139
6 C 6.0000 0.75126128 1.69653056 0.56868703
7 C 6.0000 2.13043165 1.80334122 0.52557300
8 C 6.0000 2.90982001 0.68244061 0.27139498
9 C 6.0000 2.30279624 -0.54105179 0.06520434
10 C 6.0000 0.91559198 -0.67808581 0.10659415
11 C 6.0000 0.37959972 -2.06302295 -0.11671527
12 O 8.0000 1.08044815 -2.95767359 -0.49910884
13 O 8.0000 -0.91510882 -2.27896420 0.14808302
14 H 1.0000 -3.69741322 0.86188289 0.91067504
15 H 1.0000 -3.66351060 -0.27101692 -0.43689699
16 H 1.0000 -4.08566313 1.42886475 -0.73987863
17 H 1.0000 0.13194940 2.56202253 0.75674608
18 H 1.0000 2.59509855 2.76713667 0.69072375
19 H 1.0000 3.98832375 0.76418672 0.23702252
20 H 1.0000 2.88095673 -1.43323499 -0.13522797
21 H 1.0000 -1.32571197 -1.45077271 0.43298767
Atomic Mass
-----------
C 12.000000
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 780.0254995851
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.1127031039 0.2243111663 0.5786521455
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C9H8O4 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 : 21
No. of electrons : 94
Alpha electrons : 47
Beta electrons : 47
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: 457
number of shells: 191
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-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.
--- ---------- --------- --------- ---------
C 0.70 49 20.0 434
O 0.60 49 18.0 434
H 0.35 45 21.0 434
Grid pruning is: on
Number of quadrature shells: 997
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 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.65371E-07
Largest S eigenvalue : 7.87213E-06
!! The overlap matrix has 5 vectors deemed linearly dependent with
eigenvalues:
4.65D-07 1.34D-06 3.50D-06 5.68D-06 7.87D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe0 formula=C9H8O4 charge=0 mult=1
Time after variat. SCF: 4576.4
Time prior to 1st pass: 4576.5
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.08 62083302
Stack Space remaining (MW): 62.26 62256188
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -648.1788051215 -1.43D+03 1.71D-06 2.58D-07 4635.1
d= 0,ls=0.0,diis 2 -648.1788050328 8.87D-08 1.15D-06 1.16D-06 4694.5
Total DFT energy = -648.178805032830
One electron energy = -2430.913919661110
Coulomb energy = 1088.249104724732
Exchange-Corr. energy = -85.539489681528
Nuclear repulsion energy = 780.025499585077
Numeric. integr. density = 93.999993291176
Total iterative time = 118.0s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.930172D+01
MO Center= -1.2D+00, 3.5D-01, 4.6D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.552835 4 O s 89 0.464187 4 O s
97 0.040706 4 O s
Vector 2 Occ=2.000000D+00 E=-1.925389D+01
MO Center= -9.2D-01, -2.3D+00, 1.5D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
349 0.552776 13 O s 350 0.464453 13 O s
358 0.031695 13 O s
Vector 3 Occ=2.000000D+00 E=-1.923226D+01
MO Center= -1.6D+00, 1.8D+00, -1.2D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.552749 3 O s 60 0.464516 3 O s
68 0.034475 3 O s
Vector 4 Occ=2.000000D+00 E=-1.919337D+01
MO Center= 1.1D+00, -3.0D+00, -5.0D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
320 0.552751 12 O s 321 0.464529 12 O s
329 0.034635 12 O s
Vector 5 Occ=2.000000D+00 E=-1.039214D+01
MO Center= -2.0D+00, 1.1D+00, -4.0D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565175 2 C s 31 0.455136 2 C s
39 0.078428 2 C s
Vector 6 Occ=2.000000D+00 E=-1.036352D+01
MO Center= 3.8D-01, -2.1D+00, -1.2D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
291 0.565209 11 C s 292 0.455026 11 C s
300 0.054854 11 C s 296 0.026047 11 C s
Vector 7 Occ=2.000000D+00 E=-1.032503D+01
MO Center= 1.6D-01, 4.7D-01, 3.6D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.565221 5 C s 118 0.454649 5 C s
126 0.047468 5 C s 122 0.029933 5 C s
Vector 8 Occ=2.000000D+00 E=-1.026779D+01
MO Center= 9.2D-01, -6.8D-01, 1.1D-01, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 0.565024 10 C s 263 0.454572 10 C s
271 0.037016 10 C s 267 0.032203 10 C s
Vector 9 Occ=2.000000D+00 E=-1.025997D+01
MO Center= -3.5D+00, 7.6D-01, -1.5D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565091 1 C s 2 0.455008 1 C s
10 0.055546 1 C s 14 0.031645 1 C s
6 0.027905 1 C s 43 -0.027442 2 C s
Vector 10 Occ=2.000000D+00 E=-1.025749D+01
MO Center= 2.1D+00, 1.8D+00, 5.3D-01, r^2= 8.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.556180 7 C s 176 0.447706 7 C s
146 0.097514 6 C s 147 0.078528 6 C s
184 0.041119 7 C s 180 0.031054 7 C s
Vector 11 Occ=2.000000D+00 E=-1.025556D+01
MO Center= 7.9D-01, 1.7D+00, 5.7D-01, r^2= 8.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.556601 6 C s 147 0.447917 6 C s
175 -0.097492 7 C s 176 -0.078431 7 C s
151 0.033949 6 C s 155 0.033565 6 C s
Vector 12 Occ=2.000000D+00 E=-1.025226D+01
MO Center= 2.3D+00, -5.3D-01, 6.8D-02, r^2= 5.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 0.561526 9 C s 234 0.451906 9 C s
204 0.062244 8 C s 205 0.050166 8 C s
238 0.033220 9 C s 242 0.031512 9 C s
Vector 13 Occ=2.000000D+00 E=-1.024920D+01
MO Center= 2.9D+00, 6.7D-01, 2.7D-01, r^2= 5.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 0.561220 8 C s 205 0.451720 8 C s
233 -0.062462 9 C s 234 -0.050200 9 C s
213 0.039458 8 C s 209 0.032704 8 C s
Vector 14 Occ=2.000000D+00 E=-1.182872D+00
MO Center= -1.3D+00, 7.2D-01, -3.7D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.418291 4 O s 97 0.255093 4 O s
64 0.230162 3 O s 35 0.196986 2 C s
68 0.147555 3 O s 89 -0.140016 4 O s
122 0.093415 5 C s 88 -0.090677 4 O s
31 -0.086155 2 C s 39 0.084868 2 C s
Vector 15 Occ=2.000000D+00 E=-1.141472D+00
MO Center= -2.7D-01, -2.1D+00, -5.1D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
354 0.407447 13 O s 325 0.242404 12 O s
358 0.241655 13 O s 296 0.221828 11 C s
350 -0.136651 13 O s 329 0.128458 12 O s
292 -0.095581 11 C s 349 -0.088601 13 O s
321 -0.082363 12 O s 64 -0.080721 3 O s
Vector 16 Occ=2.000000D+00 E=-1.097694D+00
MO Center= -1.5D+00, 1.2D+00, -5.6D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.416274 3 O s 93 -0.297900 4 O s
68 0.248489 3 O s 97 -0.197616 4 O s
60 -0.142123 3 O s 35 0.126206 2 C s
89 0.099424 4 O s 38 -0.094017 2 C pz
59 -0.092295 3 O s 37 0.086774 2 C py
Vector 17 Occ=2.000000D+00 E=-1.055958D+00
MO Center= 3.2D-01, -2.5D+00, -2.0D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 0.408935 12 O s 354 -0.315431 13 O s
329 0.281667 12 O s 358 -0.193739 13 O s
321 -0.140403 12 O s 297 0.111893 11 C px
350 0.105552 13 O s 296 0.098377 11 C s
320 -0.091091 12 O s 293 0.089291 11 C px
Vector 18 Occ=2.000000D+00 E=-9.176226D-01
MO Center= 1.3D+00, 4.9D-01, 2.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.215045 10 C s 122 0.213324 5 C s
238 0.200392 9 C s 151 0.196805 6 C s
180 0.197451 7 C s 209 0.183021 8 C s
93 -0.080479 4 O s 263 -0.080431 10 C s
271 0.078252 10 C s 118 -0.077428 5 C s
Vector 19 Occ=2.000000D+00 E=-8.319571D-01
MO Center= -9.6D-01, 7.0D-01, 7.8D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.271053 1 C s 35 0.201539 2 C s
209 0.181053 8 C s 122 -0.167491 5 C s
180 0.149353 7 C s 94 -0.126090 4 O px
68 -0.106981 3 O s 64 -0.104165 3 O s
238 0.104476 9 C s 2 -0.098546 1 C s
Vector 20 Occ=2.000000D+00 E=-8.128150D-01
MO Center= 1.1D+00, 3.5D-01, 2.6D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.278428 10 C s 151 -0.246296 6 C s
180 -0.223537 7 C s 238 0.200703 9 C s
263 -0.102117 10 C s 124 -0.088945 5 C py
147 0.088848 6 C s 6 0.086655 1 C s
296 0.085722 11 C s 176 0.084708 7 C s
Vector 21 Occ=2.000000D+00 E=-7.857189D-01
MO Center= -2.8D-01, 6.7D-01, 1.1D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.268169 1 C s 209 -0.233315 8 C s
122 0.190947 5 C s 151 0.173127 6 C s
238 -0.157248 9 C s 93 -0.111496 4 O s
2 -0.099386 1 C s 36 -0.090962 2 C px
205 0.085571 8 C s 10 0.080334 1 C s
Vector 22 Occ=2.000000D+00 E=-6.973780D-01
MO Center= -3.6D-01, 3.6D-01, 1.7D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.187722 4 O px 209 0.183997 8 C s
6 0.157580 1 C s 98 0.145725 4 O px
35 -0.143332 2 C s 296 -0.127199 11 C s
90 0.125148 4 O px 151 -0.121320 6 C s
267 -0.119429 10 C s 122 0.117015 5 C s
Vector 23 Occ=2.000000D+00 E=-6.807327D-01
MO Center= 1.2D+00, 2.5D-01, 2.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.239793 7 C s 238 -0.219185 9 C s
296 0.184277 11 C s 151 -0.154298 6 C s
124 -0.118556 5 C py 211 0.113028 8 C py
267 0.108233 10 C s 354 -0.104681 13 O s
268 -0.097925 10 C px 419 0.088593 18 H s
Vector 24 Occ=2.000000D+00 E=-6.450224D-01
MO Center= -3.3D-01, -1.5D+00, 1.6D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
355 0.246295 13 O px 296 0.207538 11 C s
351 0.164934 13 O px 359 0.158197 13 O px
449 -0.155664 21 H s 297 -0.130858 11 C px
325 -0.130701 12 O s 448 -0.127067 21 H s
356 -0.114872 13 O py 329 -0.109219 12 O s
Vector 25 Occ=2.000000D+00 E=-6.246904D-01
MO Center= 5.9D-01, 2.7D-01, 2.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.175698 5 C s 238 -0.149926 9 C s
269 0.146683 10 C py 35 0.142601 2 C s
123 0.127601 5 C px 151 -0.121766 6 C s
439 -0.103333 20 H s 265 0.099994 10 C py
242 -0.098349 9 C s 409 -0.097088 17 H s
Vector 26 Occ=2.000000D+00 E=-5.735150D-01
MO Center= 9.3D-01, -6.6D-02, 1.6D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.151057 8 C s 429 0.124256 19 H s
298 0.122429 11 C py 238 -0.120728 9 C s
93 -0.115483 4 O s 152 -0.115688 6 C px
356 0.108263 13 O py 296 0.106807 11 C s
180 -0.105955 7 C s 269 -0.105943 10 C py
Vector 27 Occ=2.000000D+00 E=-5.451378D-01
MO Center= -1.9D+00, 9.5D-01, -2.9D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.219907 2 C s 36 -0.165747 2 C px
65 -0.159896 3 O px 68 -0.160361 3 O s
7 0.152446 1 C px 14 -0.141986 1 C s
64 -0.135772 3 O s 69 -0.120948 3 O px
44 -0.113979 2 C px 32 -0.110713 2 C px
Vector 28 Occ=2.000000D+00 E=-5.427863D-01
MO Center= -3.8D-01, 8.2D-01, -1.4D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.192088 3 O s 68 0.170314 3 O s
94 -0.140218 4 O px 35 -0.139479 2 C s
67 -0.128473 3 O pz 95 -0.124139 4 O py
99 -0.117564 4 O py 98 -0.116241 4 O px
66 0.108669 3 O py 97 0.108333 4 O s
Vector 29 Occ=2.000000D+00 E=-5.365062D-01
MO Center= -7.4D-01, 6.0D-01, 5.4D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.199214 4 O pz 100 0.182820 4 O pz
92 0.134261 4 O pz 37 0.115921 2 C py
304 0.113350 11 C s 14 -0.111822 1 C s
66 0.101695 3 O py 38 0.093116 2 C pz
272 0.092851 10 C px 131 -0.090855 5 C px
Vector 30 Occ=2.000000D+00 E=-5.116665D-01
MO Center= 9.6D-01, 7.6D-01, 1.5D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.160549 7 C py 210 0.143085 8 C px
419 0.130334 18 H s 296 -0.120908 11 C s
178 0.110554 7 C py 429 0.103191 19 H s
269 0.100113 10 C py 124 -0.099108 5 C py
206 0.099423 8 C px 66 0.095893 3 O py
Vector 31 Occ=2.000000D+00 E=-4.974515D-01
MO Center= -7.1D-01, 6.6D-01, -1.3D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.159781 3 O pz 37 0.132079 2 C py
71 0.117007 3 O pz 181 -0.110256 7 C px
63 0.109098 3 O pz 379 0.104571 14 H s
211 -0.102346 8 C py 240 0.099682 9 C py
68 -0.098200 3 O s 9 0.097052 1 C pz
Vector 32 Occ=2.000000D+00 E=-4.763804D-01
MO Center= 4.5D-02, -1.7D+00, -1.3D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
299 0.223933 11 C pz 357 0.189604 13 O pz
361 0.161274 13 O pz 295 0.144456 11 C pz
353 0.126297 13 O pz 328 0.120727 12 O pz
327 -0.118796 12 O py 303 0.113341 11 C pz
332 0.104324 12 O pz 270 0.098824 10 C pz
Vector 33 Occ=2.000000D+00 E=-4.720146D-01
MO Center= 9.1D-01, -1.1D-01, 1.2D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.155496 6 C py 409 0.139127 17 H s
439 -0.139006 20 H s 240 0.121934 9 C py
239 -0.113819 9 C px 408 0.108281 17 H s
149 0.106961 6 C py 267 0.104930 10 C s
438 -0.104371 20 H s 122 -0.101789 5 C s
Vector 34 Occ=2.000000D+00 E=-4.644634D-01
MO Center= 6.4D-01, -1.4D+00, -1.5D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 0.214061 12 O s 325 0.188725 12 O s
327 -0.184185 12 O py 297 -0.135645 11 C px
323 -0.129829 12 O py 331 -0.125830 12 O py
326 0.120159 12 O px 328 -0.118557 12 O pz
298 0.113887 11 C py 239 -0.098783 9 C px
Vector 35 Occ=2.000000D+00 E=-4.569773D-01
MO Center= -2.1D+00, 4.7D-01, -3.0D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.174964 1 C py 399 0.149219 16 H s
96 -0.136932 4 O pz 68 0.135238 3 O s
66 0.127184 3 O py 389 -0.123741 15 H s
67 -0.122513 3 O pz 4 0.121092 1 C py
14 0.114473 1 C s 100 -0.114410 4 O pz
Vector 36 Occ=2.000000D+00 E=-4.481555D-01
MO Center= -1.7D+00, 7.6D-01, -6.1D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
399 0.184219 16 H s 7 -0.164478 1 C px
94 -0.141326 4 O px 9 -0.137226 1 C pz
398 0.127991 16 H s 98 -0.127324 4 O px
210 0.118573 8 C px 123 0.117460 5 C px
3 -0.112330 1 C px 93 0.108594 4 O s
Vector 37 Occ=2.000000D+00 E=-4.339872D-01
MO Center= -1.4D+00, 5.9D-01, 8.3D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.182186 4 O py 99 0.179046 4 O py
128 -0.156891 5 C py 379 -0.153554 14 H s
389 0.149440 15 H s 9 -0.148295 1 C pz
8 -0.126317 1 C py 91 0.123596 4 O py
66 0.108567 3 O py 211 -0.108464 8 C py
Vector 38 Occ=2.000000D+00 E=-4.286592D-01
MO Center= 6.1D-01, -4.3D-01, 2.1D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
356 0.221211 13 O py 358 -0.164041 13 O s
360 0.164416 13 O py 352 0.151042 13 O py
354 -0.138017 13 O s 181 0.130820 7 C px
419 0.122870 18 H s 152 -0.121621 6 C px
449 0.120261 21 H s 329 -0.109979 12 O s
Vector 39 Occ=2.000000D+00 E=-4.081134D-01
MO Center= 1.4D-01, 6.1D-01, -6.4D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.149724 3 O pz 183 -0.124736 7 C pz
125 -0.118306 5 C pz 71 0.116946 3 O pz
66 0.115673 3 O py 154 -0.115487 6 C pz
241 -0.113444 9 C pz 70 0.104785 3 O py
63 0.100935 3 O pz 37 0.099823 2 C py
Vector 40 Occ=2.000000D+00 E=-3.976276D-01
MO Center= 1.3D+00, 5.5D-01, 1.5D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.143991 7 C py 240 0.132377 9 C py
212 -0.116024 8 C pz 439 -0.115857 20 H s
211 -0.103912 8 C py 186 0.098479 7 C py
178 0.097254 7 C py 66 -0.091702 3 O py
124 0.090586 5 C py 236 0.089409 9 C py
Vector 41 Occ=2.000000D+00 E=-3.883227D-01
MO Center= 9.0D-01, -4.4D-02, 1.6D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
356 0.162387 13 O py 268 0.147200 10 C px
210 0.143777 8 C px 239 -0.142726 9 C px
360 0.127106 13 O py 429 0.122259 19 H s
352 0.110369 13 O py 152 0.109596 6 C px
181 -0.108629 7 C px 94 0.106786 4 O px
Vector 42 Occ=2.000000D+00 E=-3.631822D-01
MO Center= -1.3D-01, 2.6D-01, -2.5D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 0.224512 5 C py 95 -0.201765 4 O py
99 -0.201009 4 O py 91 -0.136853 4 O py
100 -0.135605 4 O pz 66 0.134592 3 O py
96 -0.135092 4 O pz 67 0.125822 3 O pz
356 -0.124985 13 O py 70 0.119074 3 O py
Vector 43 Occ=2.000000D+00 E=-3.393852D-01
MO Center= 6.7D-02, -2.2D+00, -9.6D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
357 0.304674 13 O pz 361 0.279378 13 O pz
328 -0.260327 12 O pz 332 -0.220050 12 O pz
353 0.203154 13 O pz 324 -0.173306 12 O pz
355 0.080507 13 O px 299 -0.078967 11 C pz
359 0.074692 13 O px 101 -0.072473 4 O s
Vector 44 Occ=2.000000D+00 E=-3.296275D-01
MO Center= -1.6D+00, 1.4D+00, -7.8D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.359306 3 O px 69 0.322603 3 O px
61 0.243382 3 O px 14 0.217460 1 C s
43 -0.164747 2 C s 44 0.145526 2 C px
95 -0.124964 4 O py 99 -0.114968 4 O py
67 0.113935 3 O pz 71 0.105685 3 O pz
Vector 45 Occ=2.000000D+00 E=-3.006521D-01
MO Center= 8.9D-01, -2.3D+00, -2.9D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
326 0.289478 12 O px 330 0.257861 12 O px
327 0.239531 12 O py 331 0.218785 12 O py
322 0.196988 12 O px 323 0.162158 12 O py
304 -0.123995 11 C s 355 0.124183 13 O px
269 0.122454 10 C py 300 -0.110702 11 C s
Vector 46 Occ=2.000000D+00 E=-2.908468D-01
MO Center= 1.3D+00, -6.2D-02, 1.4D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
270 0.222819 10 C pz 183 -0.198263 7 C pz
274 0.171980 10 C pz 187 -0.161356 7 C pz
241 0.141922 9 C pz 154 -0.141073 6 C pz
266 0.139019 10 C pz 328 -0.129089 12 O pz
179 -0.124976 7 C pz 327 0.122787 12 O py
Vector 47 Occ=2.000000D+00 E=-2.857494D-01
MO Center= 1.3D+00, 5.6D-01, 3.0D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.221123 5 C pz 212 -0.218648 8 C pz
129 0.188603 5 C pz 216 -0.181184 8 C pz
154 0.170821 6 C pz 241 -0.164399 9 C pz
158 0.139455 6 C pz 121 0.138305 5 C pz
208 -0.137833 8 C pz 245 -0.129319 9 C pz
Vector 48 Occ=0.000000D+00 E=-6.082371D-02
MO Center= 1.1D+00, -2.4D-01, 1.4D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 0.449186 10 C pz 133 -0.341191 5 C pz
187 0.270539 7 C pz 191 0.262667 7 C pz
274 0.244290 10 C pz 43 -0.228722 2 C s
131 -0.229258 5 C px 249 -0.225442 9 C pz
303 0.209247 11 C pz 183 0.201958 7 C pz
Vector 49 Occ=0.000000D+00 E=-3.535298D-02
MO Center= 3.2D-01, 8.0D-01, 7.0D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.661331 2 C s 14 -0.590234 1 C s
162 -0.459409 6 C pz 133 0.365119 5 C pz
131 0.359453 5 C px 217 0.331949 8 C s
160 -0.320785 6 C px 188 0.307097 7 C s
41 -0.280919 2 C py 249 -0.281554 9 C pz
Vector 50 Occ=0.000000D+00 E=-1.647766D-02
MO Center= -9.8D-01, 9.4D-01, 2.6D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.008684 1 C s 381 -0.721906 14 H s
411 -0.686036 17 H s 217 0.538467 8 C s
131 0.490901 5 C px 160 -0.407702 6 C px
44 0.393366 2 C px 391 0.339987 15 H s
42 0.320389 2 C pz 161 0.320372 6 C py
Vector 51 Occ=0.000000D+00 E=-1.084700D-02
MO Center= -2.8D+00, 7.9D-01, 4.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.623477 1 C s 217 1.283469 8 C s
43 -1.211347 2 C s 381 -1.216062 14 H s
411 -1.161351 17 H s 391 -1.038315 15 H s
160 -0.931719 6 C px 401 -0.629647 16 H s
246 0.570727 9 C s 190 0.512695 7 C py
Vector 52 Occ=0.000000D+00 E= 1.339245D-03
MO Center= 2.3D+00, 2.1D+00, 5.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.093300 1 C s 43 -2.473400 2 C s
421 2.447183 18 H s 217 -2.226501 8 C s
190 -1.794776 7 C py 431 1.798978 19 H s
131 -1.475889 5 C px 188 -1.182608 7 C s
160 1.032944 6 C px 411 0.963237 17 H s
Vector 53 Occ=0.000000D+00 E= 1.713695D-02
MO Center= 1.4D+00, 9.7D-01, 5.2D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
411 3.424903 17 H s 217 2.795598 8 C s
431 -2.687326 19 H s 161 -2.227925 6 C py
159 -2.201178 6 C s 218 1.927065 8 C px
441 -1.892220 20 H s 189 -1.821077 7 C px
248 -1.642293 9 C py 421 1.095946 18 H s
Vector 54 Occ=0.000000D+00 E= 2.552030D-02
MO Center= -2.3D+00, 6.9D-01, 3.2D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.261361 1 C s 43 -4.476176 2 C s
401 -2.742496 16 H s 451 1.885289 21 H s
411 1.843443 17 H s 131 -1.746761 5 C px
160 1.580710 6 C px 248 1.367291 9 C py
421 -1.260978 18 H s 161 -1.254031 6 C py
Vector 55 Occ=0.000000D+00 E= 3.271745D-02
MO Center= -2.0D+00, 4.8D-01, 1.5D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.775291 1 C s 43 -4.776796 2 C s
381 -3.172115 14 H s 44 2.388458 2 C px
431 -2.127633 19 H s 15 1.798174 1 C px
411 1.775325 17 H s 218 1.681723 8 C px
160 1.651634 6 C px 391 1.585188 15 H s
Vector 56 Occ=0.000000D+00 E= 3.358380D-02
MO Center= 2.9D-01, 8.6D-01, 2.2D-01, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
421 -4.403220 18 H s 14 4.311477 1 C s
43 -3.450159 2 C s 190 3.374915 7 C py
411 2.852594 17 H s 441 2.862372 20 H s
248 2.233764 9 C py 161 -2.210770 6 C py
277 -1.538613 10 C py 401 1.505623 16 H s
Vector 57 Occ=0.000000D+00 E= 4.344754D-02
MO Center= 5.0D-01, -5.5D-01, 9.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 1.579226 15 H s 401 -1.248643 16 H s
14 -1.114699 1 C s 451 -0.899990 21 H s
431 0.875542 19 H s 220 0.788303 8 C pz
191 -0.778640 7 C pz 133 -0.774654 5 C pz
421 -0.684312 18 H s 162 0.675361 6 C pz
Vector 58 Occ=0.000000D+00 E= 4.655733D-02
MO Center= -4.7D-01, 3.3D-01, 2.5D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.572780 1 C s 43 -5.074268 2 C s
391 -2.169314 15 H s 401 2.169695 16 H s
44 2.105833 2 C px 188 -2.016716 7 C s
441 -1.947704 20 H s 421 1.814040 18 H s
411 -1.740096 17 H s 131 -1.585644 5 C px
Vector 59 Occ=0.000000D+00 E= 5.074991D-02
MO Center= 4.2D-01, 7.6D-03, 1.0D-01, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.854308 1 C s 43 -7.834588 2 C s
218 -4.407955 8 C px 431 4.334702 19 H s
441 -4.208285 20 H s 217 4.124846 8 C s
159 -3.889776 6 C s 44 3.855528 2 C px
247 3.178089 9 C px 15 3.005595 1 C px
Vector 60 Occ=0.000000D+00 E= 5.764695D-02
MO Center= 2.2D-01, 7.2D-01, -4.2D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.639222 1 C s 44 4.152979 2 C px
217 -3.417015 8 C s 160 2.786820 6 C px
431 -2.767386 19 H s 421 2.690898 18 H s
441 2.674404 20 H s 159 2.592112 6 C s
190 -2.550990 7 C py 381 2.393211 14 H s
Vector 61 Occ=0.000000D+00 E= 6.264019D-02
MO Center= -5.6D-01, 1.4D-01, 7.8D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 4.318630 5 C px 451 2.727485 21 H s
391 -2.710448 15 H s 14 2.229683 1 C s
411 -2.085091 17 H s 401 2.050346 16 H s
101 1.813737 4 O s 160 -1.595547 6 C px
161 1.562995 6 C py 132 -1.292615 5 C py
Vector 62 Occ=0.000000D+00 E= 7.116763D-02
MO Center= -1.4D-02, 8.2D-01, -6.7D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
411 3.221842 17 H s 160 2.812691 6 C px
421 -2.700373 18 H s 188 -2.221022 7 C s
431 2.224036 19 H s 304 1.805723 11 C s
381 -1.701019 14 H s 190 1.645648 7 C py
247 1.533524 9 C px 159 -1.499187 6 C s
Vector 63 Occ=0.000000D+00 E= 8.027380D-02
MO Center= -5.9D-01, -7.2D-01, 1.0D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.562671 2 C s 14 -6.952650 1 C s
131 4.994030 5 C px 217 4.642378 8 C s
441 -4.426869 20 H s 160 -3.798298 6 C px
188 3.435917 7 C s 248 -3.180683 9 C py
159 -3.155738 6 C s 15 -3.049302 1 C px
Vector 64 Occ=0.000000D+00 E= 8.418358D-02
MO Center= 3.8D-01, 1.8D-01, -1.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 3.158985 10 C pz 133 -2.525931 5 C pz
14 -2.172951 1 C s 411 1.880588 17 H s
304 -1.796076 11 C s 307 -1.796099 11 C pz
188 1.696866 7 C s 249 -1.668933 9 C pz
131 -1.589994 5 C px 45 -1.536304 2 C py
Vector 65 Occ=0.000000D+00 E= 9.307927D-02
MO Center= -1.9D+00, 4.7D-01, 1.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 6.129573 7 C s 217 5.125411 8 C s
304 -5.057421 11 C s 381 -3.680369 14 H s
17 3.601416 1 C pz 160 -3.370041 6 C px
44 -3.130509 2 C px 130 -2.971713 5 C s
277 -2.810341 10 C py 246 -2.133150 9 C s
Vector 66 Occ=0.000000D+00 E= 9.437603D-02
MO Center= -7.0D-01, 7.6D-01, -4.5D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.679956 1 C s 44 3.747361 2 C px
131 2.915832 5 C px 46 2.447425 2 C pz
421 2.362199 18 H s 190 -2.315349 7 C py
133 2.201974 5 C pz 278 -2.187164 10 C pz
16 2.003711 1 C py 217 -1.961245 8 C s
Vector 67 Occ=0.000000D+00 E= 1.006667D-01
MO Center= -1.3D+00, 1.0D-01, -3.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.345358 2 C s 304 15.352154 11 C s
188 -10.849867 7 C s 14 -9.996313 1 C s
159 -6.827064 6 C s 277 6.649159 10 C py
219 6.459482 8 C py 247 5.353898 9 C px
190 5.172853 7 C py 15 -4.802680 1 C px
Vector 68 Occ=0.000000D+00 E= 1.047215D-01
MO Center= 1.6D+00, 1.1D+00, 3.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 8.828120 8 C s 131 6.113782 5 C px
190 5.440842 7 C py 159 -4.607402 6 C s
160 -4.332377 6 C px 14 3.940459 1 C s
421 -3.863508 18 H s 219 3.484946 8 C py
304 3.454720 11 C s 44 3.231800 2 C px
Vector 69 Occ=0.000000D+00 E= 1.079202D-01
MO Center= -4.6D-01, 7.2D-01, 3.3D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.829385 6 C s 217 -10.737696 8 C s
189 6.591073 7 C px 131 -5.318940 5 C px
161 4.955050 6 C py 275 4.861379 10 C s
130 4.618317 5 C s 411 -4.477687 17 H s
190 -4.343656 7 C py 43 3.720184 2 C s
Vector 70 Occ=0.000000D+00 E= 1.164497D-01
MO Center= -2.9D-01, 6.2D-01, 2.7D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.547287 1 C s 217 17.404787 8 C s
188 14.046458 7 C s 304 -12.970359 11 C s
43 -12.449906 2 C s 160 -9.938884 6 C px
130 -6.282475 5 C s 44 5.830968 2 C px
132 -5.668063 5 C py 159 -5.555542 6 C s
Vector 71 Occ=0.000000D+00 E= 1.226083D-01
MO Center= 8.9D-01, 3.8D-01, 3.6D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 6.835878 7 C s 304 -6.202131 11 C s
160 -5.565720 6 C px 411 -4.820952 17 H s
218 -4.216037 8 C px 431 3.659632 19 H s
246 -3.600399 9 C s 130 -3.509616 5 C s
276 -3.191113 10 C px 219 -3.129900 8 C py
Vector 72 Occ=0.000000D+00 E= 1.242001D-01
MO Center= 1.6D+00, -1.2D-01, 2.7D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 -15.258643 11 C s 188 15.182347 7 C s
218 10.452100 8 C px 159 10.238692 6 C s
219 -8.589250 8 C py 431 -8.342141 19 H s
43 8.254821 2 C s 14 -7.449318 1 C s
247 -7.437736 9 C px 246 -6.075613 9 C s
Vector 73 Occ=0.000000D+00 E= 1.290798D-01
MO Center= 8.9D-01, 7.0D-01, 2.8D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
411 5.986131 17 H s 217 5.937002 8 C s
161 -4.710492 6 C py 431 -4.182267 19 H s
218 3.943568 8 C px 159 -3.314569 6 C s
44 -3.053083 2 C px 248 -2.977774 9 C py
189 -2.908667 7 C px 391 -2.470568 15 H s
Vector 74 Occ=0.000000D+00 E= 1.316249D-01
MO Center= 1.8D+00, 1.2D+00, 4.1D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 11.114830 11 C s 190 10.921642 7 C py
188 -9.843613 7 C s 421 -9.600455 18 H s
43 -6.984067 2 C s 159 -6.425170 6 C s
248 6.258416 9 C py 219 5.450587 8 C py
441 4.721065 20 H s 277 4.648477 10 C py
Vector 75 Occ=0.000000D+00 E= 1.364032D-01
MO Center= 4.6D-01, -5.5D-02, 4.5D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 7.539146 8 C s 14 -6.156670 1 C s
441 -4.908418 20 H s 44 -4.740954 2 C px
189 -4.604258 7 C px 248 -4.294515 9 C py
451 -4.171411 21 H s 160 -3.523417 6 C px
131 -3.389352 5 C px 246 3.220679 9 C s
Vector 76 Occ=0.000000D+00 E= 1.395868D-01
MO Center= -1.1D-01, 4.8D-01, 2.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.792806 8 C s 159 -3.797553 6 C s
160 -3.180049 6 C px 17 -2.687416 1 C pz
381 2.696498 14 H s 401 -2.698136 16 H s
451 2.598627 21 H s 14 -2.531474 1 C s
189 -2.457892 7 C px 411 -2.166641 17 H s
Vector 77 Occ=0.000000D+00 E= 1.415441D-01
MO Center= -1.1D+00, 6.9D-01, 2.8D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 21.440219 1 C s 43 -14.758444 2 C s
188 -10.375310 7 C s 160 8.074690 6 C px
44 6.014065 2 C px 217 -5.442438 8 C s
304 4.896265 11 C s 130 4.522085 5 C s
401 -4.366968 16 H s 411 4.306723 17 H s
Vector 78 Occ=0.000000D+00 E= 1.465405D-01
MO Center= 2.1D-01, -5.3D-01, 8.5D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 14.974924 8 C s 159 -9.151571 6 C s
14 -8.267999 1 C s 189 -7.287753 7 C px
160 -7.028800 6 C px 190 5.480437 7 C py
391 4.317107 15 H s 304 4.214465 11 C s
219 3.775348 8 C py 246 3.316705 9 C s
Vector 79 Occ=0.000000D+00 E= 1.514563D-01
MO Center= -1.0D+00, 1.3D+00, -9.0D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.597654 1 C s 44 8.813766 2 C px
43 -6.736742 2 C s 217 -6.438566 8 C s
160 5.596785 6 C px 133 4.392852 5 C pz
401 4.076161 16 H s 15 3.994455 1 C px
162 -3.875745 6 C pz 451 -3.737833 21 H s
Vector 80 Occ=0.000000D+00 E= 1.525451D-01
MO Center= 5.9D-01, -1.2D-01, 2.0D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 7.974976 20 H s 247 -7.109714 9 C px
217 -6.293003 8 C s 219 -6.282412 8 C py
248 6.153698 9 C py 14 -5.947753 1 C s
44 -5.773584 2 C px 189 5.478805 7 C px
305 -4.863236 11 C px 131 -4.819167 5 C px
Vector 81 Occ=0.000000D+00 E= 1.598312D-01
MO Center= -6.6D-01, 2.3D-01, 3.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.391868 1 C s 43 -17.295010 2 C s
217 -8.167955 8 C s 44 7.639251 2 C px
160 6.780478 6 C px 188 -5.831073 7 C s
132 4.866998 5 C py 248 4.638195 9 C py
15 4.346913 1 C px 381 -4.197715 14 H s
Vector 82 Occ=0.000000D+00 E= 1.646414D-01
MO Center= 6.8D-01, -8.0D-01, -2.0D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.133662 2 C s 14 -13.500901 1 C s
188 8.296498 7 C s 304 -7.495585 11 C s
217 6.580388 8 C s 130 -6.393615 5 C s
218 6.232420 8 C px 431 -5.675698 19 H s
246 -5.310727 9 C s 305 5.309273 11 C px
Vector 83 Occ=0.000000D+00 E= 1.710735D-01
MO Center= -6.3D-01, 6.0D-01, 5.4D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 11.735701 8 C s 219 8.630105 8 C py
159 -8.518366 6 C s 189 -8.001391 7 C px
188 -7.015149 7 C s 304 4.765232 11 C s
160 -4.612775 6 C px 246 4.487726 9 C s
391 4.371910 15 H s 277 3.955698 10 C py
Vector 84 Occ=0.000000D+00 E= 1.729285D-01
MO Center= -4.0D-01, 3.5D-01, 4.3D-02, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 26.515088 8 C s 159 -19.353211 6 C s
160 -13.373431 6 C px 189 -10.674852 7 C px
190 10.564248 7 C py 218 -9.328742 8 C px
275 -9.354511 10 C s 131 9.107069 5 C px
441 -8.750007 20 H s 130 -8.596640 5 C s
Vector 85 Occ=0.000000D+00 E= 1.842319D-01
MO Center= -2.3D-01, 2.7D-01, 2.2D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.475754 1 C s 217 -12.839534 8 C s
188 -12.616715 7 C s 43 -8.510688 2 C s
161 7.926939 6 C py 44 7.371123 2 C px
159 7.308752 6 C s 218 6.965539 8 C px
411 -6.638751 17 H s 160 5.648751 6 C px
Vector 86 Occ=0.000000D+00 E= 1.873735D-01
MO Center= -2.2D-02, 4.5D-01, -1.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 34.312181 1 C s 43 -29.673292 2 C s
44 14.612057 2 C px 217 11.200591 8 C s
15 8.912308 1 C px 160 -7.374198 6 C px
159 -6.994367 6 C s 304 -5.945823 11 C s
218 -4.405737 8 C px 131 4.333353 5 C px
Vector 87 Occ=0.000000D+00 E= 1.910575D-01
MO Center= 8.7D-01, 4.8D-01, 2.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 24.545759 8 C s 159 -18.157787 6 C s
189 -15.573335 7 C px 304 9.450885 11 C s
275 -8.358153 10 C s 219 8.165678 8 C py
190 7.338526 7 C py 43 -7.057573 2 C s
131 -6.909981 5 C px 161 -6.416942 6 C py
Vector 88 Occ=0.000000D+00 E= 1.941951D-01
MO Center= 7.1D-01, 6.0D-01, 2.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.968505 1 C s 44 14.543593 2 C px
131 11.827950 5 C px 277 -7.464811 10 C py
130 -6.100836 5 C s 246 -4.957218 9 C s
43 -4.767791 2 C s 15 4.054663 1 C px
133 3.935616 5 C pz 247 3.314541 9 C px
Vector 89 Occ=0.000000D+00 E= 1.975474D-01
MO Center= 1.6D-01, 1.2D-01, 2.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -23.921849 2 C s 14 23.336513 1 C s
217 17.272705 8 C s 159 -9.582786 6 C s
131 -8.814255 5 C px 189 -8.795549 7 C px
44 8.635011 2 C px 304 -7.872665 11 C s
132 -4.960735 5 C py 247 -4.889618 9 C px
Vector 90 Occ=0.000000D+00 E= 2.016334D-01
MO Center= -1.9D-01, 1.2D-02, 4.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 -23.591616 11 C s 188 23.003154 7 C s
14 19.060805 1 C s 43 -18.521095 2 C s
277 -12.644111 10 C py 246 -11.170195 9 C s
276 -11.133092 10 C px 219 -10.858424 8 C py
130 -7.691199 5 C s 133 -7.220730 5 C pz
Vector 91 Occ=0.000000D+00 E= 2.061896D-01
MO Center= 4.9D-01, 3.9D-01, 3.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 25.969451 1 C s 217 -25.987637 8 C s
43 -25.733428 2 C s 159 16.862314 6 C s
188 -16.434161 7 C s 189 13.487250 7 C px
130 13.132356 5 C s 160 12.497894 6 C px
161 10.142033 6 C py 304 9.316764 11 C s
Vector 92 Occ=0.000000D+00 E= 2.139271D-01
MO Center= -9.9D-01, 8.7D-02, 1.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 29.255567 8 C s 159 -18.233574 6 C s
43 -17.073874 2 C s 14 15.542753 1 C s
189 -13.033920 7 C px 160 -11.775422 6 C px
130 -9.217944 5 C s 188 8.361194 7 C s
275 -7.121513 10 C s 161 -6.714445 6 C py
Vector 93 Occ=0.000000D+00 E= 2.164731D-01
MO Center= 3.7D-01, 2.8D-01, -3.3D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 26.326950 1 C s 44 17.226872 2 C px
278 -10.586735 10 C pz 43 -9.873666 2 C s
133 9.678112 5 C pz 217 -9.323709 8 C s
131 8.552073 5 C px 160 8.118342 6 C px
15 6.229626 1 C px 132 -6.150260 5 C py
Vector 94 Occ=0.000000D+00 E= 2.274944D-01
MO Center= -3.7D-01, 8.4D-01, -1.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 38.536189 8 C s 160 -24.364402 6 C px
188 19.715180 7 C s 159 -18.156306 6 C s
43 -15.454712 2 C s 189 -13.689987 7 C px
130 -11.910825 5 C s 276 -10.611623 10 C px
304 -9.903645 11 C s 278 -8.711486 10 C pz
Vector 95 Occ=0.000000D+00 E= 2.410406D-01
MO Center= 3.3D-01, -5.0D-01, 5.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 6.963168 5 C px 217 -6.571396 8 C s
189 5.616782 7 C px 304 5.211829 11 C s
133 5.114491 5 C pz 277 4.080750 10 C py
305 4.024130 11 C px 43 3.969025 2 C s
247 3.889382 9 C px 161 3.839955 6 C py
Vector 96 Occ=0.000000D+00 E= 2.430411D-01
MO Center= -6.1D-01, 7.3D-01, 2.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 45.795286 8 C s 159 -29.385066 6 C s
160 -24.515136 6 C px 189 -18.840130 7 C px
130 -15.199609 5 C s 131 14.799739 5 C px
190 14.169117 7 C py 275 -11.934527 10 C s
188 10.197164 7 C s 14 9.580667 1 C s
Vector 97 Occ=0.000000D+00 E= 2.497057D-01
MO Center= 8.2D-01, 2.7D-01, 2.9D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -35.474094 8 C s 159 34.107302 6 C s
304 -29.546266 11 C s 188 28.989962 7 C s
14 -24.068074 1 C s 219 -23.696547 8 C py
43 19.875949 2 C s 189 19.517995 7 C px
246 -16.575835 9 C s 190 -16.218788 7 C py
Vector 98 Occ=0.000000D+00 E= 2.536551D-01
MO Center= 1.3D+00, 1.7D-01, 2.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 36.617166 8 C s 159 -30.479046 6 C s
189 -21.626321 7 C px 219 16.993200 8 C py
304 15.560966 11 C s 190 14.694706 7 C py
275 -12.775496 10 C s 131 12.022178 5 C px
161 -11.080939 6 C py 160 -10.244074 6 C px
Vector 99 Occ=0.000000D+00 E= 2.601223D-01
MO Center= 5.0D-01, 2.5D-02, 1.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 -44.492780 11 C s 188 42.831164 7 C s
219 -18.828293 8 C py 247 -16.867527 9 C px
277 -15.955122 10 C py 159 15.409272 6 C s
14 14.071975 1 C s 246 -12.557534 9 C s
248 -10.928248 9 C py 306 -9.958493 11 C py
Vector 100 Occ=0.000000D+00 E= 2.665034D-01
MO Center= 2.4D-01, -2.5D-01, -1.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 48.713538 7 C s 304 -42.675500 11 C s
217 35.422660 8 C s 160 -20.513924 6 C px
130 -16.852920 5 C s 276 -14.777144 10 C px
132 -14.602851 5 C py 248 -14.539397 9 C py
277 -13.820003 10 C py 247 -13.521101 9 C px
Vector 101 Occ=0.000000D+00 E= 2.733368D-01
MO Center= -1.2D+00, 2.1D-01, -2.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 26.363959 8 C s 188 22.596839 7 C s
160 -16.149332 6 C px 130 -14.819637 5 C s
131 13.562324 5 C px 159 -13.272175 6 C s
304 -13.036565 11 C s 43 12.025506 2 C s
14 -10.055243 1 C s 189 -9.115566 7 C px
Vector 102 Occ=0.000000D+00 E= 2.833662D-01
MO Center= 7.7D-01, 1.4D+00, 4.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 17.805690 7 C s 304 -17.316869 11 C s
131 11.854027 5 C px 160 -11.829851 6 C px
43 11.027981 2 C s 190 -10.995014 7 C py
130 -10.798442 5 C s 217 9.676591 8 C s
421 8.855598 18 H s 276 -8.082652 10 C px
Vector 103 Occ=0.000000D+00 E= 2.891941D-01
MO Center= 5.1D-01, -6.5D-01, 3.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -14.781652 7 C s 160 13.466286 6 C px
131 -11.895950 5 C px 217 -10.435314 8 C s
304 9.872338 11 C s 130 9.334805 5 C s
246 7.805545 9 C s 247 7.738111 9 C px
441 -6.681564 20 H s 14 6.566423 1 C s
Vector 104 Occ=0.000000D+00 E= 2.919039D-01
MO Center= -6.4D-01, -3.6D-01, -7.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.727180 2 C s 14 -12.695821 1 C s
39 6.338274 2 C s 44 -5.178648 2 C px
72 -4.362881 3 O s 101 -4.095082 4 O s
15 -3.983447 1 C px 277 3.240039 10 C py
248 -2.579424 9 C py 391 -2.378047 15 H s
Vector 105 Occ=0.000000D+00 E= 3.017789D-01
MO Center= -7.3D-01, 1.2D-01, -3.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 8.019493 8 C s 159 -7.107411 6 C s
218 -6.521178 8 C px 131 6.254977 5 C px
160 -6.239414 6 C px 247 5.299750 9 C px
219 4.552918 8 C py 43 4.038303 2 C s
275 -3.909117 10 C s 248 -3.848380 9 C py
Vector 106 Occ=0.000000D+00 E= 3.082232D-01
MO Center= -3.5D-01, -1.2D+00, 2.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 25.711381 1 C s 43 -15.326781 2 C s
159 -15.313759 6 C s 217 12.984404 8 C s
188 -11.580564 7 C s 44 11.190656 2 C px
190 9.471975 7 C py 219 8.367575 8 C py
247 8.130355 9 C px 304 7.832621 11 C s
Vector 107 Occ=0.000000D+00 E= 3.112043D-01
MO Center= 4.7D-01, -1.5D-01, 2.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 44.007940 8 C s 159 -29.899556 6 C s
189 -21.404633 7 C px 160 -17.559343 6 C px
161 -14.582278 6 C py 190 13.662996 7 C py
275 -13.202564 10 C s 219 10.595679 8 C py
130 -10.426213 5 C s 248 -9.813625 9 C py
Vector 108 Occ=0.000000D+00 E= 3.129194D-01
MO Center= 3.3D-01, -1.8D+00, -4.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
306 -5.275288 11 C py 14 5.238758 1 C s
304 -4.945826 11 C s 218 4.743007 8 C px
190 -4.545319 7 C py 248 -3.932846 9 C py
188 3.887900 7 C s 132 -3.542831 5 C py
450 -3.109563 21 H s 431 -3.023793 19 H s
Vector 109 Occ=0.000000D+00 E= 3.174554D-01
MO Center= -8.7D-01, 4.6D-01, -5.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 23.375273 1 C s 217 22.320373 8 C s
43 -18.083858 2 C s 160 -13.686276 6 C px
159 -11.583489 6 C s 304 -9.994535 11 C s
188 9.783953 7 C s 218 -7.970811 8 C px
130 -7.346812 5 C s 189 -6.821044 7 C px
Vector 110 Occ=0.000000D+00 E= 3.217761D-01
MO Center= -5.3D-01, -8.6D-01, 2.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 11.324491 8 C s 159 -9.406993 6 C s
304 8.693925 11 C s 218 -8.031308 8 C px
160 -7.458368 6 C px 276 -6.017597 10 C px
247 5.827899 9 C px 362 -5.595061 13 O s
189 -5.157771 7 C px 101 -5.018912 4 O s
Vector 111 Occ=0.000000D+00 E= 3.244700D-01
MO Center= -3.9D-01, 7.0D-01, -2.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 29.581986 1 C s 43 -28.391852 2 C s
159 14.705900 6 C s 217 -14.258371 8 C s
218 11.093619 8 C px 160 10.572294 6 C px
131 -9.054261 5 C px 275 8.272830 10 C s
277 -8.081697 10 C py 190 -7.888059 7 C py
Vector 112 Occ=0.000000D+00 E= 3.306409D-01
MO Center= 6.7D-01, -7.7D-01, -2.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 35.837582 8 C s 160 -20.274127 6 C px
43 -19.359048 2 C s 159 -18.761179 6 C s
189 -13.732924 7 C px 218 -12.749592 8 C px
14 11.926688 1 C s 188 11.452885 7 C s
130 -8.661645 5 C s 275 -7.743934 10 C s
Vector 113 Occ=0.000000D+00 E= 3.395035D-01
MO Center= 4.8D-02, 2.7D-01, 3.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.669857 1 C s 188 -13.870898 7 C s
217 -12.913619 8 C s 43 -11.570662 2 C s
304 11.511879 11 C s 160 11.317920 6 C px
132 11.159784 5 C py 44 9.960800 2 C px
276 9.503243 10 C px 411 7.946292 17 H s
Vector 114 Occ=0.000000D+00 E= 3.418407D-01
MO Center= 4.9D-01, 3.9D-01, -9.4D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.121232 1 C s 44 9.819025 2 C px
248 -9.372741 9 C py 304 -9.381051 11 C s
190 -7.003225 7 C py 217 6.805810 8 C s
131 6.654205 5 C px 161 6.480506 6 C py
132 -6.051342 5 C py 411 -5.741388 17 H s
Vector 115 Occ=0.000000D+00 E= 3.541500D-01
MO Center= -4.2D-01, -2.0D-02, 6.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.333814 4 O s 131 7.505671 5 C px
276 -5.928098 10 C px 247 5.832061 9 C px
218 -5.641230 8 C px 14 4.197356 1 C s
441 -4.199405 20 H s 132 -3.825656 5 C py
431 3.420887 19 H s 184 -3.003147 7 C s
Vector 116 Occ=0.000000D+00 E= 3.561889D-01
MO Center= -3.4D-01, -3.8D-01, -4.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -17.910976 2 C s 14 17.494749 1 C s
217 -13.138595 8 C s 159 11.736882 6 C s
190 -9.909751 7 C py 362 -7.382505 13 O s
277 -6.999345 10 C py 305 -6.642204 11 C px
275 6.345062 10 C s 160 6.013314 6 C px
Vector 117 Occ=0.000000D+00 E= 3.587721D-01
MO Center= 1.1D+00, -6.8D-01, -1.9D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 23.228141 7 C s 14 -19.552520 1 C s
304 -18.488983 11 C s 43 16.837566 2 C s
217 16.600904 8 C s 248 -11.727746 9 C py
189 -10.145102 7 C px 44 -9.737901 2 C px
130 -9.130435 5 C s 218 7.932582 8 C px
Vector 118 Occ=0.000000D+00 E= 3.644341D-01
MO Center= 1.7D-01, -7.9D-01, 3.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.855024 2 C s 14 -15.323477 1 C s
188 9.603200 7 C s 190 -8.022470 7 C py
246 -7.806418 9 C s 277 -7.503273 10 C py
304 -7.127033 11 C s 101 6.727990 4 O s
130 -6.397223 5 C s 44 -5.775428 2 C px
Vector 119 Occ=0.000000D+00 E= 3.729704D-01
MO Center= 4.2D-01, -5.7D-01, -1.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 22.018034 8 C s 160 -14.314433 6 C px
159 -13.124494 6 C s 362 -12.412149 13 O s
247 12.277677 9 C px 276 -10.651317 10 C px
218 -10.592460 8 C px 219 9.235995 8 C py
304 8.744797 11 C s 441 -8.262583 20 H s
Vector 120 Occ=0.000000D+00 E= 3.839387D-01
MO Center= -5.1D-01, 5.7D-01, -3.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.770705 1 C s 44 11.041516 2 C px
188 -6.456757 7 C s 160 5.707214 6 C px
217 -4.961302 8 C s 271 4.499503 10 C s
184 -3.559028 7 C s 101 -3.511705 4 O s
43 -3.483988 2 C s 102 3.471651 4 O px
Vector 121 Occ=0.000000D+00 E= 3.897289D-01
MO Center= 3.2D-01, 3.0D-01, -2.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 7.909945 5 C px 304 -7.900027 11 C s
218 7.244194 8 C px 44 6.785470 2 C px
271 -6.079363 10 C s 188 5.780988 7 C s
247 -5.285783 9 C px 43 5.166812 2 C s
130 -4.308060 5 C s 14 4.271921 1 C s
Vector 122 Occ=0.000000D+00 E= 4.015373D-01
MO Center= -1.4D+00, 1.8D-01, 5.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 25.644160 2 C s 14 -22.864895 1 C s
217 -18.823845 8 C s 160 12.839805 6 C px
44 -11.291580 2 C px 159 9.943453 6 C s
362 -9.511175 13 O s 304 7.929529 11 C s
450 7.610158 21 H s 189 6.110939 7 C px
Vector 123 Occ=0.000000D+00 E= 4.223774D-01
MO Center= 1.5D-01, 2.4D-01, 2.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 17.053204 8 C s 160 -12.363500 6 C px
159 -10.191363 6 C s 44 -8.108740 2 C px
190 8.027212 7 C py 218 -7.321415 8 C px
131 7.124225 5 C px 14 -6.615501 1 C s
188 6.514765 7 C s 276 -6.175339 10 C px
Vector 124 Occ=0.000000D+00 E= 4.274195D-01
MO Center= 2.9D-01, -1.2D+00, 8.7D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.870264 2 C s 159 -12.845233 6 C s
217 12.614011 8 C s 14 -11.981021 1 C s
304 10.212757 11 C s 190 7.150728 7 C py
189 -6.964623 7 C px 219 6.932211 8 C py
101 6.552364 4 O s 275 -6.390209 10 C s
Vector 125 Occ=0.000000D+00 E= 4.345512D-01
MO Center= -1.1D+00, 7.6D-02, -1.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 5.825291 5 C px 277 5.550801 10 C py
10 4.711560 1 C s 155 -3.968235 6 C s
247 3.973634 9 C px 39 3.757275 2 C s
304 3.644374 11 C s 72 -3.439920 3 O s
14 3.366685 1 C s 362 3.094194 13 O s
Vector 126 Occ=0.000000D+00 E= 4.418681D-01
MO Center= -2.6D-01, 5.0D-02, -1.7D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 17.150153 8 C s 188 12.144809 7 C s
160 -10.566957 6 C px 43 -9.468524 2 C s
130 -9.174295 5 C s 159 -8.633192 6 C s
277 -8.422297 10 C py 14 7.981652 1 C s
304 -7.729722 11 C s 126 6.440456 5 C s
Vector 127 Occ=0.000000D+00 E= 4.502121D-01
MO Center= -1.3D+00, 7.9D-01, -1.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 -7.445340 11 C s 188 6.903844 7 C s
72 5.970160 3 O s 131 5.772418 5 C px
242 -5.272232 9 C s 10 -5.211854 1 C s
248 -4.739147 9 C py 362 4.753812 13 O s
217 4.693410 8 C s 132 -3.757475 5 C py
Vector 128 Occ=0.000000D+00 E= 4.542655D-01
MO Center= 8.8D-01, 8.4D-01, 2.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 13.352017 11 C s 188 -10.788858 7 C s
242 6.180669 9 C s 247 6.178061 9 C px
217 -5.831295 8 C s 132 5.069012 5 C py
130 4.688585 5 C s 219 4.683128 8 C py
248 4.378849 9 C py 160 4.255067 6 C px
Vector 129 Occ=0.000000D+00 E= 4.774621D-01
MO Center= -4.3D-02, 1.2D-01, 5.5D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 11.707159 8 C s 160 -8.522629 6 C px
155 -6.646605 6 C s 189 -6.389970 7 C px
159 -6.197456 6 C s 333 5.135445 12 O s
271 -3.505288 10 C s 305 -3.501459 11 C px
43 -3.449790 2 C s 184 3.322818 7 C s
Vector 130 Occ=0.000000D+00 E= 4.779916D-01
MO Center= -7.9D-03, 5.1D-01, -6.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.710976 2 C s 14 -12.664791 1 C s
72 -6.671281 3 O s 101 -5.404373 4 O s
277 5.080125 10 C py 304 4.911201 11 C s
131 -4.598434 5 C px 213 -4.222139 8 C s
15 -3.712123 1 C px 188 -3.419733 7 C s
Vector 131 Occ=0.000000D+00 E= 4.868473D-01
MO Center= 1.4D-01, 2.2D-01, 1.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -30.104992 2 C s 14 29.481336 1 C s
217 25.393956 8 C s 160 -13.055129 6 C px
159 -10.873928 6 C s 44 10.541384 2 C px
188 10.231577 7 C s 304 -9.305991 11 C s
126 8.389333 5 C s 15 6.957817 1 C px
Vector 132 Occ=0.000000D+00 E= 4.965877D-01
MO Center= 1.3D+00, -1.2D-01, 2.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 14.388737 11 C s 43 13.139530 2 C s
14 -10.234605 1 C s 188 -9.663706 7 C s
300 8.136594 11 C s 131 6.538411 5 C px
247 5.928321 9 C px 333 -5.800153 12 O s
126 -5.749273 5 C s 219 4.766785 8 C py
Vector 133 Occ=0.000000D+00 E= 5.044396D-01
MO Center= 4.7D-01, 3.8D-01, 3.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 21.336676 8 C s 159 -18.128876 6 C s
43 -11.608186 2 C s 14 10.484733 1 C s
300 10.395669 11 C s 189 -9.265709 7 C px
190 8.251099 7 C py 160 -8.010491 6 C px
161 -7.754295 6 C py 219 7.535645 8 C py
Vector 134 Occ=0.000000D+00 E= 5.076538D-01
MO Center= -2.2D-01, 3.4D-01, 2.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.452614 1 C s 43 -10.305126 2 C s
217 8.423698 8 C s 126 -7.401595 5 C s
188 5.811794 7 C s 161 -5.306063 6 C py
277 -5.161585 10 C py 190 4.809108 7 C py
159 -4.585328 6 C s 44 4.162519 2 C px
Vector 135 Occ=0.000000D+00 E= 5.170802D-01
MO Center= -5.1D-01, 6.6D-01, 1.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 22.024532 7 C s 304 -15.338908 11 C s
217 12.225815 8 C s 14 -10.761125 1 C s
43 9.557733 2 C s 160 -9.520810 6 C px
130 -9.433614 5 C s 131 8.307633 5 C px
10 -8.058964 1 C s 246 -7.796876 9 C s
Vector 136 Occ=0.000000D+00 E= 5.331303D-01
MO Center= 1.4D+00, 3.8D-01, 2.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 12.573128 9 C s 213 -8.960956 8 C s
271 -7.269507 10 C s 184 6.804846 7 C s
188 6.604337 7 C s 101 6.399677 4 O s
304 -6.419200 11 C s 155 -5.888602 6 C s
131 5.784549 5 C px 190 -5.737830 7 C py
Vector 137 Occ=0.000000D+00 E= 5.365884D-01
MO Center= -1.8D-01, 1.9D-01, 4.6D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 15.441902 11 C s 188 -12.605000 7 C s
39 7.675903 2 C s 219 6.534404 8 C py
14 -6.308298 1 C s 213 -5.183748 8 C s
247 5.198665 9 C px 159 -5.070434 6 C s
10 -4.916322 1 C s 43 4.267308 2 C s
Vector 138 Occ=0.000000D+00 E= 5.472089D-01
MO Center= -1.6D+00, 3.0D-01, -1.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 7.727399 7 C s 304 -7.593010 11 C s
10 -6.200407 1 C s 159 5.261229 6 C s
219 -4.201395 8 C py 300 -3.768029 11 C s
247 -3.485950 9 C px 11 2.917681 1 C px
44 -2.700545 2 C px 189 2.710777 7 C px
Vector 139 Occ=0.000000D+00 E= 5.534606D-01
MO Center= -1.3D+00, 5.1D-01, -4.5D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 7.257711 7 C s 304 -6.872422 11 C s
10 -6.095663 1 C s 131 5.743446 5 C px
155 -3.963607 6 C s 184 3.834898 7 C s
126 3.769752 5 C s 14 3.656715 1 C s
160 -3.472361 6 C px 247 -3.370268 9 C px
Vector 140 Occ=0.000000D+00 E= 5.540849D-01
MO Center= -1.2D+00, 8.5D-01, 3.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.057264 1 C s 304 -6.945111 11 C s
159 6.542783 6 C s 188 6.436019 7 C s
14 -6.101819 1 C s 39 -4.363017 2 C s
217 -4.201321 8 C s 219 -3.850974 8 C py
44 -3.784863 2 C px 275 3.372636 10 C s
Vector 141 Occ=0.000000D+00 E= 5.610833D-01
MO Center= -9.7D-02, 3.1D-01, 1.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 20.934851 8 C s 159 -16.344002 6 C s
39 -11.735279 2 C s 189 -10.155917 7 C px
14 7.359278 1 C s 300 7.010464 11 C s
275 -6.947425 10 C s 219 6.809437 8 C py
190 6.731349 7 C py 161 -6.575072 6 C py
Vector 142 Occ=0.000000D+00 E= 5.658460D-01
MO Center= 1.2D+00, 5.1D-01, 8.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 15.048526 11 C s 188 -11.583908 7 C s
14 -8.484085 1 C s 159 -7.457411 6 C s
219 6.707467 8 C py 10 -5.589478 1 C s
44 -5.339313 2 C px 132 5.094435 5 C py
246 5.023100 9 C s 271 4.935249 10 C s
Vector 143 Occ=0.000000D+00 E= 5.776600D-01
MO Center= -1.1D+00, 4.3D-01, 1.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 22.543502 8 C s 39 14.456984 2 C s
159 -11.497290 6 C s 188 10.940086 7 C s
160 -10.618764 6 C px 189 -8.979252 7 C px
161 -8.188227 6 C py 10 -7.051949 1 C s
14 -7.062751 1 C s 190 6.581117 7 C py
Vector 144 Occ=0.000000D+00 E= 5.844503D-01
MO Center= -1.3D+00, 7.4D-01, -1.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.851722 5 C s 14 7.113425 1 C s
217 -5.698702 8 C s 277 -5.118810 10 C py
44 4.964393 2 C px 39 -4.931720 2 C s
159 4.597032 6 C s 304 -4.200008 11 C s
190 -3.974495 7 C py 219 -3.551140 8 C py
Vector 145 Occ=0.000000D+00 E= 5.994034D-01
MO Center= 6.7D-01, 1.1D+00, 3.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -12.539788 7 C s 43 -12.016983 2 C s
304 11.887089 11 C s 14 11.490156 1 C s
155 -10.115404 6 C s 184 9.625354 7 C s
159 -6.703049 6 C s 213 -6.466637 8 C s
219 5.894695 8 C py 271 5.614582 10 C s
Vector 146 Occ=0.000000D+00 E= 6.068392D-01
MO Center= 4.8D-01, 4.1D-01, 2.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 6.720155 11 C s 43 5.712435 2 C s
217 5.711429 8 C s 131 5.250131 5 C px
44 4.391892 2 C px 304 -3.852728 11 C s
218 3.307331 8 C px 160 -3.245442 6 C px
132 -3.112695 5 C py 126 -2.764183 5 C s
Vector 147 Occ=0.000000D+00 E= 6.127386D-01
MO Center= 5.0D-01, 2.4D-01, 3.6D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.415405 1 C s 39 5.336737 2 C s
300 -5.226568 11 C s 44 5.014381 2 C px
242 5.000747 9 C s 184 -4.774787 7 C s
43 -4.720932 2 C s 159 -4.551700 6 C s
126 -4.372597 5 C s 155 4.142905 6 C s
Vector 148 Occ=0.000000D+00 E= 6.250118D-01
MO Center= 1.2D+00, 7.1D-01, 2.0D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 12.070123 8 C s 159 -10.072832 6 C s
43 -8.010269 2 C s 213 -6.601158 8 C s
304 6.133552 11 C s 189 -5.594217 7 C px
219 5.493990 8 C py 126 -5.252320 5 C s
160 -5.108226 6 C px 39 -5.052004 2 C s
Vector 149 Occ=0.000000D+00 E= 6.319027D-01
MO Center= 5.8D-01, 2.5D-01, 3.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.200710 1 C s 43 -11.928411 2 C s
213 -11.419402 8 C s 217 10.913816 8 C s
184 9.692065 7 C s 242 7.362339 9 C s
160 -7.018632 6 C px 450 -6.368051 21 H s
271 -5.859670 10 C s 159 -5.256351 6 C s
Vector 150 Occ=0.000000D+00 E= 6.364243D-01
MO Center= -1.0D-01, 1.5D-01, 5.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.739388 5 C s 10 7.389657 1 C s
155 -6.626847 6 C s 184 6.446835 7 C s
39 -5.681217 2 C s 300 5.209978 11 C s
14 4.542681 1 C s 159 -3.845617 6 C s
213 -3.587017 8 C s 276 2.830205 10 C px
Vector 151 Occ=0.000000D+00 E= 6.390692D-01
MO Center= 3.1D-01, 6.6D-02, -2.2D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.945214 1 C s 43 -13.605452 2 C s
304 -11.599097 11 C s 188 11.024394 7 C s
39 -6.500142 2 C s 217 6.455697 8 C s
300 -6.419396 11 C s 450 -5.368912 21 H s
44 5.132826 2 C px 219 -5.069773 8 C py
Vector 152 Occ=0.000000D+00 E= 6.439009D-01
MO Center= 1.2D+00, 8.8D-01, 5.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 11.532549 11 C s 190 10.149809 7 C py
159 -9.954212 6 C s 131 9.675686 5 C px
247 7.576375 9 C px 218 -7.049712 8 C px
160 -6.996354 6 C px 188 -6.484019 7 C s
43 6.393410 2 C s 217 6.251998 8 C s
Vector 153 Occ=0.000000D+00 E= 6.491423D-01
MO Center= 2.5D-01, 3.0D-01, 1.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.223419 1 C s 43 -13.070817 2 C s
159 11.122537 6 C s 304 -10.821996 11 C s
217 -10.465973 8 C s 190 -9.391652 7 C py
160 7.637943 6 C px 10 7.477697 1 C s
155 -7.208632 6 C s 213 6.910417 8 C s
Vector 154 Occ=0.000000D+00 E= 6.576964D-01
MO Center= -9.4D-01, 6.5D-01, -1.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 26.337017 1 C s 43 -17.555212 2 C s
217 9.799781 8 C s 159 -9.612781 6 C s
188 -8.240310 7 C s 190 8.206151 7 C py
44 8.002106 2 C px 10 7.351412 1 C s
304 7.275874 11 C s 160 -6.153700 6 C px
Vector 155 Occ=0.000000D+00 E= 6.710801D-01
MO Center= 1.6D+00, 1.0D+00, 2.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 -10.369146 8 C px 161 9.574034 6 C py
14 -7.274037 1 C s 184 7.266445 7 C s
242 -7.220704 9 C s 188 -6.978740 7 C s
304 6.982753 11 C s 247 5.846808 9 C px
430 5.460730 19 H s 431 5.250658 19 H s
Vector 156 Occ=0.000000D+00 E= 6.733636D-01
MO Center= 3.0D-01, 1.9D-01, -2.0D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -14.002189 2 C s 14 13.863125 1 C s
217 -10.152597 8 C s 39 -6.532562 2 C s
160 6.463923 6 C px 159 5.620440 6 C s
188 -5.247358 7 C s 189 5.172422 7 C px
248 4.784825 9 C py 132 4.449455 5 C py
Vector 157 Occ=0.000000D+00 E= 6.766160D-01
MO Center= 1.3D+00, -1.8D-01, 6.0D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 18.530685 8 C s 159 -13.675212 6 C s
189 -11.883569 7 C px 14 11.773882 1 C s
219 10.844929 8 C py 248 -8.377681 9 C py
131 7.829707 5 C px 247 7.772204 9 C px
126 -7.707009 5 C s 39 -7.398104 2 C s
Vector 158 Occ=0.000000D+00 E= 6.786936D-01
MO Center= 1.7D-01, 4.7D-01, -3.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 13.710007 8 C s 213 -11.052002 8 C s
159 -10.398976 6 C s 189 -7.052068 7 C px
39 6.735465 2 C s 155 5.588747 6 C s
126 5.429979 5 C s 300 5.386046 11 C s
160 -4.443152 6 C px 218 -4.281343 8 C px
Vector 159 Occ=0.000000D+00 E= 6.928470D-01
MO Center= 1.0D+00, 6.8D-03, 1.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 14.491121 5 C s 188 10.443844 7 C s
242 9.685882 9 C s 300 8.840890 11 C s
248 -8.554211 9 C py 184 -7.134558 7 C s
217 6.871246 8 C s 276 -6.514247 10 C px
304 -6.495393 11 C s 218 -6.238805 8 C px
Vector 160 Occ=0.000000D+00 E= 6.942896D-01
MO Center= 6.8D-01, 5.5D-01, -3.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -13.444614 2 C s 14 13.017565 1 C s
155 6.297237 6 C s 44 5.254561 2 C px
131 -5.223040 5 C px 184 -5.106318 7 C s
213 -5.104424 8 C s 218 -4.965810 8 C px
161 4.109538 6 C py 277 -3.911406 10 C py
Vector 161 Occ=0.000000D+00 E= 7.030320D-01
MO Center= 7.5D-01, 7.2D-01, 2.2D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.010568 8 C s 155 -5.165641 6 C s
126 4.596682 5 C s 450 -4.137726 21 H s
131 4.108481 5 C px 39 4.040039 2 C s
10 -3.819239 1 C s 271 -3.556298 10 C s
188 2.793408 7 C s 103 -2.652329 4 O py
Vector 162 Occ=0.000000D+00 E= 7.090413D-01
MO Center= 9.4D-01, -2.0D-01, 3.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 16.630378 11 C s 242 9.836604 9 C s
271 -9.847394 10 C s 362 -9.777881 13 O s
184 -9.636320 7 C s 450 6.483175 21 H s
277 -5.973098 10 C py 190 -5.222956 7 C py
188 4.848069 7 C s 276 -4.427789 10 C px
Vector 163 Occ=0.000000D+00 E= 7.189348D-01
MO Center= 1.2D+00, 2.4D-02, 1.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 18.649088 8 C s 160 -15.085060 6 C px
188 14.351085 7 C s 304 -10.578339 11 C s
213 -10.485072 8 C s 300 -10.161506 11 C s
130 -9.947814 5 C s 276 -8.652885 10 C px
159 -8.424732 6 C s 218 -8.224461 8 C px
Vector 164 Occ=0.000000D+00 E= 7.252156D-01
MO Center= 4.0D-02, 1.4D-01, -8.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.271271 2 C s 126 5.015406 5 C s
271 4.848424 10 C s 155 -4.617196 6 C s
131 4.419572 5 C px 362 4.439567 13 O s
184 3.924793 7 C s 450 -3.495156 21 H s
10 -3.398409 1 C s 217 3.175396 8 C s
Vector 165 Occ=0.000000D+00 E= 7.424371D-01
MO Center= -3.2D-01, 7.1D-02, 2.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.333848 1 C s 43 -8.644131 2 C s
304 -8.459449 11 C s 188 6.927867 7 C s
10 -6.230708 1 C s 271 5.863920 10 C s
242 -5.584661 9 C s 217 5.105661 8 C s
160 -4.508764 6 C px 362 4.518661 13 O s
Vector 166 Occ=0.000000D+00 E= 7.521507D-01
MO Center= 5.1D-01, -2.0D-01, -9.5D-03, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.300870 2 C s 131 6.810740 5 C px
271 -6.740514 10 C s 155 5.236529 6 C s
14 4.348297 1 C s 301 4.165228 11 C px
10 -4.123771 1 C s 242 -3.930142 9 C s
44 3.830531 2 C px 213 3.665757 8 C s
Vector 167 Occ=0.000000D+00 E= 7.560763D-01
MO Center= 1.2D+00, -2.1D-02, 1.3D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -7.994873 2 C s 14 7.899581 1 C s
217 -6.505779 8 C s 160 5.159214 6 C px
450 4.980164 21 H s 271 -4.611774 10 C s
188 -4.210666 7 C s 130 3.553638 5 C s
131 -3.218198 5 C px 159 3.229055 6 C s
Vector 168 Occ=0.000000D+00 E= 7.645504D-01
MO Center= 4.4D-01, -8.4D-01, 2.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 8.355482 11 C s 188 -7.700074 7 C s
14 7.542352 1 C s 302 -7.448876 11 C py
184 6.581253 7 C s 273 -5.872166 10 C py
272 -5.573449 10 C px 43 -5.126206 2 C s
243 -5.066815 9 C px 215 -4.480468 8 C py
Vector 169 Occ=0.000000D+00 E= 7.739745D-01
MO Center= -6.4D-01, 1.6D-01, 1.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 20.700416 8 C s 10 -13.637829 1 C s
159 -13.689894 6 C s 160 -13.124234 6 C px
190 9.486730 7 C py 39 9.228281 2 C s
304 8.157092 11 C s 218 -7.805075 8 C px
189 -7.563885 7 C px 102 -7.347780 4 O px
Vector 170 Occ=0.000000D+00 E= 7.841009D-01
MO Center= -5.6D-01, 3.8D-01, 8.9D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 8.433691 7 C s 242 8.098959 9 C s
126 7.954147 5 C s 304 -7.820515 11 C s
271 -7.234734 10 C s 213 -5.356638 8 C s
132 -5.199685 5 C py 190 -5.201251 7 C py
276 -5.105930 10 C px 39 -4.367363 2 C s
Vector 171 Occ=0.000000D+00 E= 8.004984D-01
MO Center= 1.3D+00, 7.0D-01, 2.9D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.559286 5 C s 242 10.456912 9 C s
159 9.900499 6 C s 271 -7.884419 10 C s
304 -7.884007 11 C s 188 7.821274 7 C s
184 7.454112 7 C s 155 -7.235942 6 C s
39 7.175127 2 C s 217 -6.879159 8 C s
Vector 172 Occ=0.000000D+00 E= 8.028502D-01
MO Center= 1.1D+00, 3.1D-01, 1.7D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -10.489591 6 C s 126 9.915544 5 C s
271 -8.109105 10 C s 14 -5.783909 1 C s
188 5.708678 7 C s 184 5.565221 7 C s
247 -5.285648 9 C px 159 5.234121 6 C s
304 -5.073247 11 C s 213 -4.891218 8 C s
Vector 173 Occ=0.000000D+00 E= 8.229081D-01
MO Center= 6.1D-01, 5.9D-01, 2.1D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 17.666957 8 C s 126 13.243286 5 C s
159 -10.386802 6 C s 160 -10.422517 6 C px
101 -9.782101 4 O s 39 8.464393 2 C s
189 -7.998416 7 C px 271 -6.934125 10 C s
10 -6.656168 1 C s 14 -6.520429 1 C s
Vector 174 Occ=0.000000D+00 E= 8.410383D-01
MO Center= -4.9D-01, 1.1D-01, 7.1D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -9.445925 10 C s 101 9.100376 4 O s
217 8.492583 8 C s 39 -5.919379 2 C s
160 -5.524810 6 C px 10 4.722942 1 C s
43 -4.691204 2 C s 185 4.115286 7 C px
41 4.032841 2 C py 156 3.954074 6 C px
Vector 175 Occ=0.000000D+00 E= 8.607412D-01
MO Center= -1.0D+00, 7.4D-02, 3.4D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.041218 2 C s 14 -6.787405 1 C s
10 3.970987 1 C s 188 3.737291 7 C s
300 -3.603897 11 C s 242 -3.529601 9 C s
271 3.073199 10 C s 301 -3.037207 11 C px
40 2.842315 2 C px 450 -2.707587 21 H s
Vector 176 Occ=0.000000D+00 E= 8.661317D-01
MO Center= -2.1D-01, -2.0D-01, 1.5D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 14.730488 8 C s 188 12.841779 7 C s
304 -10.743425 11 C s 160 -9.120708 6 C px
362 9.060445 13 O s 39 -8.892792 2 C s
43 -8.783317 2 C s 10 7.457080 1 C s
301 6.835922 11 C px 300 -5.380950 11 C s
Vector 177 Occ=0.000000D+00 E= 8.756947D-01
MO Center= -1.9D+00, 1.6D-02, -8.6D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.833009 2 C s 10 5.834955 1 C s
450 5.741451 21 H s 14 -5.695093 1 C s
101 -5.673689 4 O s 362 -5.116567 13 O s
131 4.999763 5 C px 40 3.560688 2 C px
104 3.418455 4 O pz 155 2.968092 6 C s
Vector 178 Occ=0.000000D+00 E= 8.884128D-01
MO Center= -1.0D+00, 3.0D-01, -4.1D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 8.342353 5 C py 272 -8.289730 10 C px
155 -6.990555 6 C s 217 6.913761 8 C s
242 5.450522 9 C s 159 -4.974279 6 C s
304 4.368368 11 C s 160 -4.181269 6 C px
184 3.898398 7 C s 190 3.798581 7 C py
Vector 179 Occ=0.000000D+00 E= 8.922860D-01
MO Center= 3.7D-01, -4.1D-01, 2.4D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.156164 6 C s 217 -4.737689 8 C s
14 4.599359 1 C s 271 3.814696 10 C s
159 3.599525 6 C s 128 -3.577054 5 C py
304 -3.549235 11 C s 10 3.438471 1 C s
126 -3.399253 5 C s 301 3.412627 11 C px
Vector 180 Occ=0.000000D+00 E= 8.991857D-01
MO Center= 6.4D-01, 2.5D-01, 1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 14.017438 10 C s 155 -7.974681 6 C s
300 -7.732761 11 C s 126 5.647925 5 C s
242 -5.658166 9 C s 243 5.252327 9 C px
273 -4.903582 10 C py 301 -4.788890 11 C px
131 -4.287910 5 C px 186 -3.993734 7 C py
Vector 181 Occ=0.000000D+00 E= 9.379708D-01
MO Center= 2.0D-01, 2.2D-01, 1.8D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 10.433997 8 C s 271 9.032865 10 C s
14 7.762990 1 C s 155 -7.710428 6 C s
43 -6.829221 2 C s 39 -6.533499 2 C s
188 5.717358 7 C s 128 5.615223 5 C py
160 -5.543465 6 C px 101 5.486124 4 O s
Vector 182 Occ=0.000000D+00 E= 9.558403D-01
MO Center= -8.0D-01, -8.0D-02, 6.7D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.883095 8 C s 188 5.783594 7 C s
160 -5.478778 6 C px 131 5.254405 5 C px
101 -5.133406 4 O s 242 4.255139 9 C s
272 -4.210934 10 C px 43 3.974938 2 C s
130 -3.780211 5 C s 304 -3.713593 11 C s
Vector 183 Occ=0.000000D+00 E= 9.603408D-01
MO Center= 3.6D-01, 3.1D-01, 4.1D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.972317 4 O s 242 -5.493157 9 C s
272 5.457079 10 C px 128 -5.211998 5 C py
243 5.185411 9 C px 14 5.000960 1 C s
156 -4.992460 6 C px 214 -4.556412 8 C px
304 -4.417457 11 C s 127 4.391001 5 C px
Vector 184 Occ=0.000000D+00 E= 9.679761D-01
MO Center= -4.5D-01, 5.6D-01, 2.6D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.652676 5 C s 273 -7.610047 10 C py
127 6.722488 5 C px 271 -6.342011 10 C s
128 -5.033820 5 C py 272 4.858040 10 C px
188 4.288376 7 C s 362 -4.255893 13 O s
304 -3.499920 11 C s 450 3.323684 21 H s
Vector 185 Occ=0.000000D+00 E= 9.825387D-01
MO Center= 8.2D-01, 1.9D-01, 2.2D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.368886 9 C s 126 -5.748109 5 C s
272 -5.325892 10 C px 213 -4.314261 8 C s
188 -4.235707 7 C s 243 -3.864623 9 C px
217 -3.832061 8 C s 101 3.550640 4 O s
304 3.427127 11 C s 214 3.057136 8 C px
Vector 186 Occ=0.000000D+00 E= 9.860132D-01
MO Center= -3.8D-01, 7.0D-01, 8.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 11.459257 5 C s 43 -7.375733 2 C s
242 -6.803345 9 C s 14 6.219153 1 C s
272 6.245895 10 C px 128 -5.697218 5 C py
271 -5.519185 10 C s 217 4.806548 8 C s
156 -4.710089 6 C px 160 -4.218832 6 C px
Vector 187 Occ=0.000000D+00 E= 1.014040D+00
MO Center= 1.6D-01, -4.5D-01, 1.7D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 10.919864 10 C px 188 6.857041 7 C s
128 -6.610030 5 C py 301 -6.425724 11 C px
126 6.161826 5 C s 101 -6.011694 4 O s
243 5.622283 9 C px 362 -5.472168 13 O s
242 -5.434267 9 C s 304 -5.304759 11 C s
Vector 188 Occ=0.000000D+00 E= 1.026248D+00
MO Center= -1.2D+00, 5.2D-02, 2.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.695189 2 C s 14 -7.420824 1 C s
39 5.255330 2 C s 300 4.618592 11 C s
126 4.199848 5 C s 101 -4.058506 4 O s
159 4.043811 6 C s 272 4.034228 10 C px
217 -3.964773 8 C s 304 -3.955490 11 C s
Vector 189 Occ=0.000000D+00 E= 1.028145D+00
MO Center= 3.7D-01, -8.4D-03, 1.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.927748 7 C s 242 4.452219 9 C s
213 -4.303329 8 C s 300 3.799605 11 C s
271 -3.684194 10 C s 214 3.569706 8 C px
155 -3.138271 6 C s 243 -2.982191 9 C px
186 -2.951169 7 C py 126 -2.852856 5 C s
Vector 190 Occ=0.000000D+00 E= 1.033520D+00
MO Center= -9.3D-02, -2.7D-01, 4.4D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 13.798403 10 C s 184 -10.792855 7 C s
213 7.834120 8 C s 155 7.289852 6 C s
126 -6.536550 5 C s 300 -6.481764 11 C s
242 -6.405228 9 C s 43 -5.873982 2 C s
304 -5.564445 11 C s 186 5.343270 7 C py
Vector 191 Occ=0.000000D+00 E= 1.036813D+00
MO Center= -1.9D-01, 3.1D-01, -5.1D-03, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 11.953172 5 C s 272 9.680696 10 C px
128 -8.342243 5 C py 273 -7.611266 10 C py
242 -6.647039 9 C s 271 -5.212863 10 C s
155 5.146690 6 C s 184 -3.889595 7 C s
301 -3.481135 11 C px 244 3.195648 9 C py
Vector 192 Occ=0.000000D+00 E= 1.064064D+00
MO Center= 6.5D-01, 2.6D-01, 4.1D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.227542 5 C s 39 3.410179 2 C s
155 -2.703585 6 C s 97 -2.565420 4 O s
131 2.144459 5 C px 273 -1.954889 10 C py
129 -1.810373 5 C pz 101 -1.636525 4 O s
158 1.640321 6 C pz 271 -1.559118 10 C s
Vector 193 Occ=0.000000D+00 E= 1.066714D+00
MO Center= 8.8D-01, -5.8D-01, 8.0D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 5.129199 10 C s 300 -5.028871 11 C s
101 -4.397468 4 O s 217 3.892319 8 C s
126 3.756570 5 C s 333 2.661650 12 O s
188 2.350882 7 C s 362 2.262514 13 O s
243 2.208310 9 C px 159 -2.002656 6 C s
Vector 194 Occ=0.000000D+00 E= 1.080942D+00
MO Center= -8.3D-01, -1.9D-01, 1.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 5.807742 5 C px 213 3.899649 8 C s
272 -3.275381 10 C px 155 3.071008 6 C s
271 -2.965618 10 C s 44 2.877830 2 C px
160 -2.638636 6 C px 12 2.560714 1 C py
40 2.552806 2 C px 159 -2.496019 6 C s
Vector 195 Occ=0.000000D+00 E= 1.089837D+00
MO Center= 7.5D-01, 2.7D-01, 2.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -8.013943 2 C s 14 7.948660 1 C s
271 -6.289509 10 C s 242 4.908591 9 C s
304 -4.692038 11 C s 126 4.319777 5 C s
44 4.197184 2 C px 358 -3.571668 13 O s
217 3.457204 8 C s 300 3.432231 11 C s
Vector 196 Occ=0.000000D+00 E= 1.094696D+00
MO Center= 3.0D-01, -8.1D-01, -3.6D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 13.288496 8 C s 242 -12.787359 9 C s
159 -9.739417 6 C s 300 9.760670 11 C s
272 7.754859 10 C px 160 -6.467939 6 C px
189 -6.114068 7 C px 14 -5.160883 1 C s
273 4.930109 10 C py 219 4.717613 8 C py
Vector 197 Occ=0.000000D+00 E= 1.101448D+00
MO Center= 3.6D-01, 6.7D-01, -1.6D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.411345 5 C s 155 -8.746655 6 C s
184 7.291322 7 C s 271 -6.104703 10 C s
213 -5.950916 8 C s 43 -5.746480 2 C s
14 5.561181 1 C s 217 3.852256 8 C s
273 -3.707681 10 C py 127 3.566720 5 C px
Vector 198 Occ=0.000000D+00 E= 1.110245D+00
MO Center= -3.3D-01, 7.3D-01, -2.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.742139 5 C s 271 -5.239795 10 C s
72 -4.546668 3 O s 217 -4.442971 8 C s
159 3.525633 6 C s 14 3.454060 1 C s
184 3.162843 7 C s 189 2.941696 7 C px
44 2.909324 2 C px 155 -2.352086 6 C s
Vector 199 Occ=0.000000D+00 E= 1.118003D+00
MO Center= -1.1D+00, 6.9D-01, -4.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.700717 5 C s 273 -5.439047 10 C py
127 4.932592 5 C px 217 -4.910659 8 C s
159 4.581305 6 C s 72 4.410670 3 O s
304 -4.381954 11 C s 39 -3.623925 2 C s
188 3.590898 7 C s 300 -3.464588 11 C s
Vector 200 Occ=0.000000D+00 E= 1.122000D+00
MO Center= 6.2D-02, 4.4D-01, 1.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.820370 5 C s 273 -9.187114 10 C py
127 8.668914 5 C px 271 -8.483188 10 C s
43 -8.086646 2 C s 300 -7.795416 11 C s
14 6.605921 1 C s 155 -6.535636 6 C s
157 4.279805 6 C py 362 -3.017350 13 O s
Vector 201 Occ=0.000000D+00 E= 1.134720D+00
MO Center= -1.4D-01, 2.1D-01, 5.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -22.580266 9 C s 213 21.713624 8 C s
184 -19.869604 7 C s 155 18.493151 6 C s
271 14.604305 10 C s 126 -10.899402 5 C s
214 -10.347779 8 C px 186 8.614976 7 C py
244 -8.564226 9 C py 127 -8.250000 5 C px
Vector 202 Occ=0.000000D+00 E= 1.143428D+00
MO Center= -6.2D-01, 9.9D-01, -3.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.500004 7 C s 155 -7.496079 6 C s
10 -6.559340 1 C s 126 6.351696 5 C s
213 -5.535419 8 C s 271 -5.499019 10 C s
188 4.870545 7 C s 242 4.804485 9 C s
43 3.878032 2 C s 130 -3.787271 5 C s
Vector 203 Occ=0.000000D+00 E= 1.147055D+00
MO Center= -8.9D-02, -1.2D+00, -8.7D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -13.689305 7 C s 242 -13.681478 9 C s
155 13.528773 6 C s 213 13.224835 8 C s
271 6.613039 10 C s 214 -6.284294 8 C px
186 5.901156 7 C py 126 -5.723614 5 C s
272 5.494639 10 C px 244 -4.496638 9 C py
Vector 204 Occ=0.000000D+00 E= 1.152547D+00
MO Center= -2.6D-01, -8.4D-01, 6.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 10.033583 13 O s 304 8.816485 11 C s
217 8.641735 8 C s 159 -8.227889 6 C s
126 -6.000075 5 C s 271 5.883240 10 C s
272 -5.680615 10 C px 188 -4.651580 7 C s
128 4.607123 5 C py 189 -4.501142 7 C px
Vector 205 Occ=0.000000D+00 E= 1.164481D+00
MO Center= 3.4D-01, -2.8D-01, -1.3D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 13.327332 11 C s 155 -10.325424 6 C s
213 -10.283902 8 C s 271 -7.903894 10 C s
242 6.764799 9 C s 126 5.276568 5 C s
43 4.978051 2 C s 214 4.994869 8 C px
184 4.867399 7 C s 273 4.591740 10 C py
Vector 206 Occ=0.000000D+00 E= 1.173088D+00
MO Center= -1.4D+00, 4.9D-01, -1.5D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.118350 5 C s 242 11.483043 9 C s
213 -9.936830 8 C s 155 -9.631510 6 C s
217 7.559640 8 C s 39 5.569088 2 C s
271 -5.395306 10 C s 160 -5.154519 6 C px
244 4.892876 9 C py 159 -4.544356 6 C s
Vector 207 Occ=0.000000D+00 E= 1.176827D+00
MO Center= 2.0D-01, -1.7D+00, -1.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 9.914159 6 C s 184 -7.406342 7 C s
271 6.831138 10 C s 213 6.665538 8 C s
333 -6.166599 12 O s 242 -5.518427 9 C s
305 5.302119 11 C px 217 5.190369 8 C s
362 4.856721 13 O s 159 -4.063560 6 C s
Vector 208 Occ=0.000000D+00 E= 1.191073D+00
MO Center= -4.7D-01, -4.7D-01, -1.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 14.562776 6 C s 126 -12.070249 5 C s
213 11.442840 8 C s 242 -11.406953 9 C s
184 -10.691170 7 C s 271 9.330765 10 C s
157 -6.434192 6 C py 186 6.129038 7 C py
188 -5.979679 7 C s 214 -4.956516 8 C px
Vector 209 Occ=0.000000D+00 E= 1.198110D+00
MO Center= 3.2D-01, -9.8D-01, -3.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -22.447099 9 C s 155 20.408653 6 C s
184 -17.749594 7 C s 271 15.572916 10 C s
213 12.881182 8 C s 126 -9.919524 5 C s
127 -8.638231 5 C px 272 8.611049 10 C px
243 7.680740 9 C px 304 -7.461033 11 C s
Vector 210 Occ=0.000000D+00 E= 1.201557D+00
MO Center= 7.8D-01, -2.4D-01, 2.7D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.691643 8 C s 271 -5.481514 10 C s
184 4.083056 7 C s 156 -3.811633 6 C px
242 3.562314 9 C s 238 -3.335387 9 C s
243 -3.338826 9 C px 215 -3.205656 8 C py
450 -2.477592 21 H s 39 -2.278707 2 C s
Vector 211 Occ=0.000000D+00 E= 1.209296D+00
MO Center= 3.1D-02, -2.4D-01, -8.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 11.748346 9 C s 155 -10.534477 6 C s
272 -6.588652 10 C px 271 6.360429 10 C s
128 5.382196 5 C py 304 5.034521 11 C s
39 4.741294 2 C s 14 4.317663 1 C s
43 -4.019458 2 C s 126 3.912960 5 C s
Vector 212 Occ=0.000000D+00 E= 1.222353D+00
MO Center= -1.5D+00, 7.3D-01, -2.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.085249 1 C s 43 -12.852699 2 C s
217 8.585019 8 C s 184 6.227344 7 C s
271 -5.885001 10 C s 126 4.975377 5 C s
159 -4.583904 6 C s 128 -4.506624 5 C py
68 -4.399423 3 O s 39 4.340850 2 C s
Vector 213 Occ=0.000000D+00 E= 1.227791D+00
MO Center= 5.9D-01, 4.9D-01, 1.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 24.966718 5 C s 213 -24.419138 8 C s
184 19.455959 7 C s 273 -11.146347 10 C py
242 10.184841 9 C s 271 -9.686901 10 C s
214 8.911151 8 C px 186 -8.668963 7 C py
244 8.365141 9 C py 155 -7.248573 6 C s
Vector 214 Occ=0.000000D+00 E= 1.237186D+00
MO Center= -9.8D-01, 8.1D-01, 8.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 18.318423 5 C s 213 -14.643827 8 C s
242 11.676402 9 C s 271 -10.535368 10 C s
14 8.156048 1 C s 155 -7.657679 6 C s
184 7.174446 7 C s 273 -6.524854 10 C py
127 6.095618 5 C px 157 5.338441 6 C py
Vector 215 Occ=0.000000D+00 E= 1.238293D+00
MO Center= 5.6D-02, 3.2D-03, -1.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 22.244951 10 C s 184 -18.459241 7 C s
155 15.792773 6 C s 213 12.946829 8 C s
126 -11.085440 5 C s 242 -10.445684 9 C s
300 -8.588200 11 C s 14 6.615428 1 C s
214 -6.554364 8 C px 185 5.909087 7 C px
Vector 216 Occ=0.000000D+00 E= 1.253232D+00
MO Center= -2.3D-01, 3.2D-01, -1.4D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 17.299199 5 C s 273 -14.165381 10 C py
300 -12.092213 11 C s 155 -10.432399 6 C s
213 -8.953385 8 C s 127 8.691664 5 C px
242 7.798000 9 C s 184 7.628709 7 C s
39 -7.359028 2 C s 271 -7.175254 10 C s
Vector 217 Occ=0.000000D+00 E= 1.271335D+00
MO Center= -3.2D-01, 1.7D-02, 3.0D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.888765 8 C s 217 -5.732390 8 C s
126 4.792566 5 C s 159 4.558606 6 C s
450 -4.371388 21 H s 128 -3.705221 5 C py
156 -3.688410 6 C px 304 -3.265787 11 C s
10 -3.232637 1 C s 185 -3.112380 7 C px
Vector 218 Occ=0.000000D+00 E= 1.275040D+00
MO Center= 4.1D-01, 5.8D-01, 1.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 11.467988 7 C s 155 -8.146563 6 C s
271 -7.314747 10 C s 14 6.968620 1 C s
188 -6.241589 7 C s 10 6.069586 1 C s
156 -5.079954 6 C px 217 -4.538507 8 C s
304 4.396857 11 C s 127 4.086310 5 C px
Vector 219 Occ=0.000000D+00 E= 1.287905D+00
MO Center= 2.8D-01, 4.9D-01, 6.5D-03, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.528730 1 C s 242 7.952904 9 C s
44 5.097383 2 C px 217 -5.042080 8 C s
43 -5.004917 2 C s 155 -4.918394 6 C s
215 4.691457 8 C py 185 -4.072897 7 C px
159 3.620646 6 C s 127 3.491944 5 C px
Vector 220 Occ=0.000000D+00 E= 1.299754D+00
MO Center= 9.7D-02, -3.5D-01, 9.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 14.547768 7 C s 304 -12.194294 11 C s
271 10.762926 10 C s 184 -8.819864 7 C s
277 -6.859890 10 C py 128 6.688152 5 C py
213 5.816990 8 C s 219 -5.746047 8 C py
246 -5.765647 9 C s 160 -5.550089 6 C px
Vector 221 Occ=0.000000D+00 E= 1.305765D+00
MO Center= 7.4D-01, 3.2D-01, 7.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.830536 5 C s 271 -10.254058 10 C s
39 -7.945318 2 C s 213 -7.973842 8 C s
215 7.079514 8 C py 244 6.840140 9 C py
242 6.407744 9 C s 272 5.548331 10 C px
185 -5.403208 7 C px 188 5.256432 7 C s
Vector 222 Occ=0.000000D+00 E= 1.320620D+00
MO Center= 6.4D-01, -4.8D-01, 1.4D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 19.232655 5 C s 271 -15.131541 10 C s
300 -14.861668 11 C s 242 9.589349 9 C s
217 -9.449271 8 C s 159 9.245903 6 C s
273 -7.782390 10 C py 14 -7.162228 1 C s
188 6.493268 7 C s 219 -5.799134 8 C py
Vector 223 Occ=0.000000D+00 E= 1.326121D+00
MO Center= 6.4D-01, 4.6D-01, 2.2D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 16.513056 5 C s 271 -6.735739 10 C s
217 -6.402175 8 C s 128 -4.823275 5 C py
10 -4.522949 1 C s 101 -4.498895 4 O s
159 4.389852 6 C s 329 -3.956746 12 O s
122 -3.782378 5 C s 242 -3.655162 9 C s
Vector 224 Occ=0.000000D+00 E= 1.336163D+00
MO Center= 9.2D-01, 6.3D-01, 2.9D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.293581 6 C s 184 -10.188961 7 C s
213 7.803058 8 C s 43 -6.748477 2 C s
14 6.283781 1 C s 39 -5.188591 2 C s
128 -4.597852 5 C py 127 -4.438822 5 C px
186 3.908225 7 C py 157 -3.163944 6 C py
Vector 225 Occ=0.000000D+00 E= 1.341184D+00
MO Center= 5.0D-02, 3.3D-01, 2.0D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -18.736618 10 C s 126 17.635816 5 C s
184 16.230216 7 C s 127 15.777353 5 C px
155 -12.676671 6 C s 273 -12.542108 10 C py
213 -12.206574 8 C s 39 8.359786 2 C s
97 7.818491 4 O s 156 -7.452470 6 C px
Vector 226 Occ=0.000000D+00 E= 1.355689D+00
MO Center= -9.6D-01, 5.9D-01, -3.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 7.979070 10 C s 39 -5.272428 2 C s
304 -4.877686 11 C s 127 -4.153703 5 C px
159 3.948469 6 C s 131 -3.921951 5 C px
126 -3.770070 5 C s 217 -3.787729 8 C s
188 3.158712 7 C s 215 3.118460 8 C py
Vector 227 Occ=0.000000D+00 E= 1.358985D+00
MO Center= 9.6D-01, 5.3D-01, 1.6D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.084327 7 C s 188 -4.898917 7 C s
156 -4.311704 6 C px 304 4.250930 11 C s
213 4.175241 8 C s 242 -4.016796 9 C s
97 -3.898943 4 O s 217 -3.801742 8 C s
244 -3.618447 9 C py 157 -2.945865 6 C py
Vector 228 Occ=0.000000D+00 E= 1.366613D+00
MO Center= 1.3D+00, 5.3D-01, 3.2D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 11.655396 8 C s 242 -11.688815 9 C s
155 -7.179812 6 C s 14 -6.012432 1 C s
10 -5.103541 1 C s 43 4.959484 2 C s
244 -4.888166 9 C py 300 4.724075 11 C s
39 -4.435409 2 C s 101 3.877849 4 O s
Vector 229 Occ=0.000000D+00 E= 1.374358D+00
MO Center= 7.4D-01, 4.9D-01, 1.3D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 10.520043 10 C s 155 -6.590074 6 C s
300 -5.010644 11 C s 39 4.841406 2 C s
156 -4.515943 6 C px 185 -4.197172 7 C px
242 -3.734314 9 C s 217 -3.679801 8 C s
184 3.643882 7 C s 101 -3.136156 4 O s
Vector 230 Occ=0.000000D+00 E= 1.385144D+00
MO Center= 7.8D-01, 7.8D-02, 1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 10.475289 7 C s 215 10.054854 8 C py
213 -9.805931 8 C s 185 -9.735537 7 C px
156 -9.436063 6 C px 244 8.401711 9 C py
273 -8.311585 10 C py 242 8.164896 9 C s
217 -7.599647 8 C s 159 6.690621 6 C s
Vector 231 Occ=0.000000D+00 E= 1.401467D+00
MO Center= 4.3D-01, 1.9D-01, 1.3D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 19.620796 10 C s 242 -14.589616 9 C s
155 -12.793253 6 C s 126 7.709433 5 C s
217 -6.848347 8 C s 243 6.550592 9 C px
273 6.359373 10 C py 101 -5.501526 4 O s
128 5.285590 5 C py 188 -5.262531 7 C s
Vector 232 Occ=0.000000D+00 E= 1.410021D+00
MO Center= 1.5D-01, -2.0D-02, 1.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.111394 7 C s 39 -7.204201 2 C s
128 -4.687948 5 C py 188 -4.185696 7 C s
272 4.202424 10 C px 271 4.119482 10 C s
14 4.029908 1 C s 248 3.582113 9 C py
180 -3.258364 7 C s 97 -3.184103 4 O s
Vector 233 Occ=0.000000D+00 E= 1.417780D+00
MO Center= -5.2D-01, 9.3D-01, -3.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 12.862981 8 C s 155 11.843257 6 C s
242 -11.342784 9 C s 39 8.872110 2 C s
184 -6.617523 7 C s 186 6.338309 7 C py
128 -6.025476 5 C py 272 5.688290 10 C px
157 -5.147593 6 C py 43 -5.117764 2 C s
Vector 234 Occ=0.000000D+00 E= 1.425094D+00
MO Center= 1.5D-01, -2.4D-02, 5.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 13.035168 8 C s 126 11.657468 5 C s
242 -11.369106 9 C s 184 -10.580217 7 C s
214 -5.593014 8 C px 272 3.813292 10 C px
39 -3.634913 2 C s 273 -3.445234 10 C py
186 3.409413 7 C py 127 3.326690 5 C px
Vector 235 Occ=0.000000D+00 E= 1.431700D+00
MO Center= -1.4D+00, 7.3D-01, 1.1D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -6.161460 10 C s 213 5.921905 8 C s
272 -5.893984 10 C px 10 5.663822 1 C s
14 5.223705 1 C s 126 3.943660 5 C s
243 -3.561735 9 C px 358 3.387451 13 O s
6 -3.102751 1 C s 301 3.079601 11 C px
Vector 236 Occ=0.000000D+00 E= 1.434336D+00
MO Center= -1.4D+00, 4.9D-01, 1.8D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 9.941405 8 C s 184 -8.838752 7 C s
271 -7.318307 10 C s 273 -5.788282 10 C py
217 -5.445539 8 C s 127 5.028651 5 C px
128 -4.631470 5 C py 97 4.298072 4 O s
186 4.057667 7 C py 215 4.058512 8 C py
Vector 237 Occ=0.000000D+00 E= 1.443528D+00
MO Center= 7.4D-01, 4.5D-01, 1.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.497075 6 C s 184 -7.311458 7 C s
242 -6.046153 9 C s 218 -5.836416 8 C px
185 5.437917 7 C px 43 -5.358549 2 C s
156 5.326203 6 C px 14 4.256637 1 C s
213 -3.909636 8 C s 217 3.714631 8 C s
Vector 238 Occ=0.000000D+00 E= 1.451977D+00
MO Center= -5.1D-01, 2.6D-01, 1.8D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 11.778618 8 C s 242 -10.025284 9 C s
39 -8.371771 2 C s 43 -7.829815 2 C s
14 7.756352 1 C s 300 -7.649935 11 C s
271 7.179919 10 C s 159 -6.664659 6 C s
272 6.558147 10 C px 213 6.485649 8 C s
Vector 239 Occ=0.000000D+00 E= 1.457436D+00
MO Center= -1.1D+00, 6.9D-01, 6.7D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.414378 2 C s 39 7.359878 2 C s
242 -6.938782 9 C s 14 -6.111615 1 C s
272 5.714347 10 C px 300 -5.618235 11 C s
10 -5.062434 1 C s 127 4.378842 5 C px
128 -3.916119 5 C py 68 3.534906 3 O s
Vector 240 Occ=0.000000D+00 E= 1.469252D+00
MO Center= -1.6D+00, 7.7D-01, -9.2D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 6.769523 10 C s 68 6.408995 3 O s
40 -4.446461 2 C px 6 -4.239325 1 C s
242 -3.940792 9 C s 304 3.956266 11 C s
215 -3.786727 8 C py 10 3.696387 1 C s
126 3.697269 5 C s 29 -3.455984 1 C dzz
Vector 241 Occ=0.000000D+00 E= 1.482627D+00
MO Center= 2.3D-01, 3.7D-01, 1.7D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -7.578866 9 C s 128 7.177530 5 C py
271 6.793541 10 C s 184 6.093437 7 C s
39 6.060987 2 C s 126 5.635050 5 C s
215 -5.283847 8 C py 156 4.733098 6 C px
157 4.457716 6 C py 185 4.347616 7 C px
Vector 242 Occ=0.000000D+00 E= 1.517085D+00
MO Center= 4.6D-01, 6.1D-01, 2.5D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 28.935625 5 C s 271 -25.261220 10 C s
155 -23.167732 6 C s 242 14.330590 9 C s
184 12.231696 7 C s 213 -10.162507 8 C s
304 -8.916318 11 C s 188 8.561231 7 C s
159 8.508579 6 C s 190 -7.729211 7 C py
Vector 243 Occ=0.000000D+00 E= 1.520401D+00
MO Center= 6.4D-03, 8.3D-01, -3.5D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 15.959859 5 C s 271 -13.562626 10 C s
39 12.024019 2 C s 300 11.597816 11 C s
155 -10.453100 6 C s 14 -10.022757 1 C s
242 8.145164 9 C s 184 7.742308 7 C s
101 -7.643295 4 O s 43 6.890198 2 C s
Vector 244 Occ=0.000000D+00 E= 1.523706D+00
MO Center= 9.6D-01, 1.1D+00, 3.2D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 11.324937 7 C s 213 -10.167519 8 C s
155 -9.106055 6 C s 126 6.398898 5 C s
272 6.407161 10 C px 43 -5.467688 2 C s
128 -4.981716 5 C py 304 4.071848 11 C s
131 -3.867566 5 C px 271 -3.760567 10 C s
Vector 245 Occ=0.000000D+00 E= 1.545177D+00
MO Center= 3.0D-01, -4.1D-01, 6.9D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 20.076323 5 C s 271 -12.777793 10 C s
300 9.853683 11 C s 273 -7.872072 10 C py
128 -7.364275 5 C py 362 -6.808381 13 O s
272 6.615087 10 C px 301 -5.554309 11 C px
329 5.510015 12 O s 242 5.325573 9 C s
Vector 246 Occ=0.000000D+00 E= 1.554281D+00
MO Center= -1.9D-01, -1.3D-02, -1.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 20.693167 5 C s 271 -18.913877 10 C s
242 16.461773 9 C s 213 -11.850609 8 C s
155 -11.684494 6 C s 127 10.947564 5 C px
273 -10.796887 10 C py 184 10.701404 7 C s
10 8.678896 1 C s 14 5.000657 1 C s
Vector 247 Occ=0.000000D+00 E= 1.560704D+00
MO Center= -5.8D-02, 7.5D-01, 5.7D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.543347 5 C s 188 9.523090 7 C s
271 -8.754801 10 C s 14 -8.159012 1 C s
272 8.180673 10 C px 304 -7.868050 11 C s
10 -7.451478 1 C s 39 7.211851 2 C s
184 -5.642898 7 C s 43 5.408313 2 C s
Vector 248 Occ=0.000000D+00 E= 1.564585D+00
MO Center= -1.2D+00, 3.5D-01, 3.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.082443 1 C s 155 10.538402 6 C s
217 10.322994 8 C s 43 -10.151770 2 C s
272 9.057760 10 C px 128 -8.280953 5 C py
160 -6.337693 6 C px 159 -6.149727 6 C s
131 4.321141 5 C px 243 4.341402 9 C px
Vector 249 Occ=0.000000D+00 E= 1.587501D+00
MO Center= 4.5D-01, -4.0D-01, 1.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 15.995507 9 C s 217 15.664910 8 C s
213 -11.515864 8 C s 159 -10.906826 6 C s
273 10.944150 10 C py 160 -9.773763 6 C px
184 8.869089 7 C s 14 -7.612370 1 C s
128 7.369189 5 C py 272 -7.061505 10 C px
Vector 250 Occ=0.000000D+00 E= 1.605559D+00
MO Center= -1.0D+00, 7.0D-02, 6.7D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 13.598833 10 C px 128 -11.889784 5 C py
126 11.010263 5 C s 39 -7.963071 2 C s
14 -7.839935 1 C s 242 -7.813841 9 C s
273 -7.540312 10 C py 271 -7.042311 10 C s
243 6.347836 9 C px 217 -6.256900 8 C s
Vector 251 Occ=0.000000D+00 E= 1.633231D+00
MO Center= -5.1D-01, -4.0D-01, -1.7D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 18.277445 6 C s 126 -14.764457 5 C s
184 -13.007017 7 C s 242 -12.694665 9 C s
213 10.899502 8 C s 271 8.647186 10 C s
127 -8.232335 5 C px 10 8.102238 1 C s
97 -7.629222 4 O s 272 6.411729 10 C px
Vector 252 Occ=0.000000D+00 E= 1.646123D+00
MO Center= 3.9D-01, -8.9D-01, -1.2D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 5.782430 10 C s 10 -5.244828 1 C s
300 -5.050705 11 C s 329 -3.233708 12 O s
101 3.077608 4 O s 213 3.061958 8 C s
40 -2.984599 2 C px 242 -2.920319 9 C s
14 2.790065 1 C s 97 2.799093 4 O s
Vector 253 Occ=0.000000D+00 E= 1.657138D+00
MO Center= 8.6D-01, -9.3D-01, -5.9D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 9.968412 10 C px 271 8.310674 10 C s
242 -8.222899 9 C s 128 -8.153552 5 C py
243 7.258183 9 C px 155 6.672366 6 C s
126 -5.636343 5 C s 300 -5.306376 11 C s
157 -5.060074 6 C py 97 -4.921304 4 O s
Vector 254 Occ=0.000000D+00 E= 1.675849D+00
MO Center= 5.8D-01, 4.2D-01, 1.7D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 12.157512 5 C s 271 -10.043273 10 C s
272 7.098542 10 C px 128 -5.130967 5 C py
302 4.976369 11 C py 39 3.765092 2 C s
10 -3.467290 1 C s 101 -3.160336 4 O s
184 3.128851 7 C s 242 -3.053041 9 C s
Vector 255 Occ=0.000000D+00 E= 1.692597D+00
MO Center= 7.7D-01, 5.2D-01, 2.6D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
273 7.546613 10 C py 126 -5.620364 5 C s
271 5.547460 10 C s 14 -5.404810 1 C s
128 5.274163 5 C py 43 5.119452 2 C s
127 -5.049747 5 C px 156 4.604800 6 C px
300 4.113133 11 C s 213 3.021124 8 C s
Vector 256 Occ=0.000000D+00 E= 1.712438D+00
MO Center= -1.0D+00, 4.3D-01, -6.4D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.988465 2 C s 101 -6.895669 4 O s
126 5.707932 5 C s 10 -5.651528 1 C s
35 -4.777175 2 C s 304 -4.789865 11 C s
6 4.653315 1 C s 188 4.428133 7 C s
127 -3.789013 5 C px 58 -3.752629 2 C dzz
Vector 257 Occ=0.000000D+00 E= 1.731449D+00
MO Center= -6.5D-01, 1.6D-01, 1.9D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 12.296358 5 C s 271 -9.003067 10 C s
217 6.850763 8 C s 184 6.758943 7 C s
155 -6.502077 6 C s 160 -6.104113 6 C px
242 5.624680 9 C s 39 5.386106 2 C s
188 4.916074 7 C s 213 -4.522596 8 C s
Vector 258 Occ=0.000000D+00 E= 1.770770D+00
MO Center= 6.6D-01, 6.0D-01, 2.1D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.922009 2 C s 127 -5.946586 5 C px
273 4.848630 10 C py 101 -4.817743 4 O s
97 -4.363198 4 O s 155 3.682448 6 C s
14 -3.595524 1 C s 43 3.494690 2 C s
300 3.007843 11 C s 439 2.781052 20 H s
Vector 259 Occ=0.000000D+00 E= 1.784499D+00
MO Center= -6.4D-01, -1.7D-01, -9.6D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 4.143966 10 C s 43 -2.986640 2 C s
155 2.800548 6 C s 128 2.277938 5 C py
10 2.108840 1 C s 169 -2.011913 6 C dxx
101 -1.952589 4 O s 213 1.924498 8 C s
14 1.857956 1 C s 304 -1.741874 11 C s
Vector 260 Occ=0.000000D+00 E= 1.828713D+00
MO Center= -9.8D-01, 6.9D-01, -3.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 5.750342 9 C s 272 -4.876885 10 C px
271 -3.673096 10 C s 128 3.599397 5 C py
126 2.920499 5 C s 39 -2.895618 2 C s
243 -2.737637 9 C px 14 2.510260 1 C s
43 -2.449210 2 C s 301 2.451880 11 C px
Vector 261 Occ=0.000000D+00 E= 1.855355D+00
MO Center= -2.8D-01, -1.1D+00, -1.8D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.396549 5 C s 155 -4.920455 6 C s
128 4.871751 5 C py 217 4.144872 8 C s
157 3.342635 6 C py 39 3.090051 2 C s
159 -2.926130 6 C s 300 2.877518 11 C s
14 -2.589882 1 C s 362 -2.599148 13 O s
Vector 262 Occ=0.000000D+00 E= 1.891646D+00
MO Center= -5.7D-01, -3.1D-01, -2.5D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.351682 4 O s 217 5.324206 8 C s
126 -4.869827 5 C s 160 -3.935708 6 C px
271 3.826961 10 C s 450 -3.797069 21 H s
188 3.559778 7 C s 362 3.542392 13 O s
300 -3.353681 11 C s 43 -3.034656 2 C s
Vector 263 Occ=0.000000D+00 E= 1.926869D+00
MO Center= 1.5D+00, 2.0D-01, 2.4D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 7.244097 10 C px 126 6.422681 5 C s
128 -6.162191 5 C py 273 -4.771946 10 C py
271 -4.523560 10 C s 185 -4.278102 7 C px
156 -4.083191 6 C px 242 -4.034157 9 C s
243 3.906140 9 C px 213 3.725153 8 C s
Vector 264 Occ=0.000000D+00 E= 1.956218D+00
MO Center= 7.4D-01, -3.7D-01, -7.0D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 5.414970 9 C s 215 3.521602 8 C py
273 -3.282311 10 C py 185 -3.159509 7 C px
228 3.017592 8 C dxy 213 -2.636263 8 C s
155 -2.535834 6 C s 244 2.462686 9 C py
317 -2.383072 11 C dyy 314 -2.358601 11 C dxx
Vector 265 Occ=0.000000D+00 E= 1.983048D+00
MO Center= 1.3D+00, -6.0D-01, 1.1D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 8.344343 9 C s 213 -5.884244 8 C s
271 -5.565955 10 C s 257 5.445161 9 C dxy
286 4.118993 10 C dxy 273 -3.548944 10 C py
228 3.265338 8 C dxy 244 3.168616 9 C py
126 3.138057 5 C s 214 2.733883 8 C px
Vector 266 Occ=0.000000D+00 E= 2.025985D+00
MO Center= 1.5D+00, 1.4D+00, 4.5D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 13.071142 7 C s 155 -10.393218 6 C s
213 -9.966475 8 C s 242 8.003077 9 C s
199 -5.974586 7 C dxy 127 5.122120 5 C px
170 -5.109469 6 C dxy 214 5.102177 8 C px
272 -4.756735 10 C px 156 -4.658187 6 C px
Vector 267 Occ=0.000000D+00 E= 2.040057D+00
MO Center= 1.9D+00, -1.9D-01, 1.3D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 4.690412 8 C s 213 3.704423 8 C s
286 3.301107 10 C dxy 256 -2.822500 9 C dxx
159 -2.563677 6 C s 230 2.322643 8 C dyy
257 2.303420 9 C dxy 244 -2.190189 9 C py
160 -2.043752 6 C px 170 -1.930910 6 C dxy
Vector 268 Occ=0.000000D+00 E= 2.044378D+00
MO Center= -1.3D+00, 8.7D-01, -2.5D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.607343 6 C s 128 -5.104751 5 C py
242 -4.689095 9 C s 213 4.080928 8 C s
272 3.781771 10 C px 126 -3.553115 5 C s
157 -3.245620 6 C py 184 -3.117279 7 C s
217 -3.050570 8 C s 304 -2.960666 11 C s
Vector 269 Occ=0.000000D+00 E= 2.075718D+00
MO Center= -9.9D-01, -1.6D-01, -2.2D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 2.156584 8 C s 271 2.152731 10 C s
285 2.159961 10 C dxx 242 -1.864375 9 C s
143 -1.815919 5 C dyy 184 -1.754981 7 C s
362 -1.662845 13 O s 101 1.348601 4 O s
256 -1.351110 9 C dxx 316 1.351590 11 C dxz
Vector 270 Occ=0.000000D+00 E= 2.092687D+00
MO Center= 3.5D-01, -5.9D-01, 1.5D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 8.486052 6 C s 213 7.392174 8 C s
184 -7.285637 7 C s 242 -6.988342 9 C s
300 5.981489 11 C s 127 -5.128434 5 C px
288 4.514271 10 C dyy 238 -4.452710 9 C s
272 4.441937 10 C px 285 4.382887 10 C dxx
Vector 271 Occ=0.000000D+00 E= 2.124973D+00
MO Center= -1.1D+00, 1.9D-01, -3.3D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.029390 8 C s 97 4.969951 4 O s
160 -4.054325 6 C px 101 3.813166 4 O s
10 -3.301168 1 C s 159 -3.291968 6 C s
188 2.718348 7 C s 54 2.648805 2 C dxy
131 2.409173 5 C px 127 2.380919 5 C px
Vector 272 Occ=0.000000D+00 E= 2.163601D+00
MO Center= -3.3D-01, -5.9D-01, 1.5D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
273 4.721001 10 C py 271 4.585399 10 C s
128 4.521479 5 C py 288 4.106524 10 C dyy
439 3.977575 20 H s 127 -3.774971 5 C px
259 -3.764850 9 C dyy 227 3.174298 8 C dxx
126 -3.132533 5 C s 97 3.099405 4 O s
Vector 273 Occ=0.000000D+00 E= 2.203665D+00
MO Center= 2.8D-01, -1.8D+00, -1.4D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 3.347100 11 C s 273 2.977989 10 C py
97 2.867698 4 O s 131 -2.415099 5 C px
127 -2.327754 5 C px 140 -2.151719 5 C dxx
40 -2.075668 2 C px 288 2.082370 10 C dyy
172 2.065981 6 C dyy 122 -1.989619 5 C s
Vector 274 Occ=0.000000D+00 E= 2.209478D+00
MO Center= 4.3D-01, 4.0D-01, 3.0D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 5.691235 6 C s 180 -5.549428 7 C s
409 -5.420571 17 H s 169 5.380638 6 C dxx
201 -5.059772 7 C dyy 419 4.880789 18 H s
172 4.724668 6 C dyy 97 4.506946 4 O s
126 4.213701 5 C s 257 -4.222871 9 C dxy
Vector 275 Occ=0.000000D+00 E= 2.272567D+00
MO Center= 8.4D-01, 3.8D-01, 3.4D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 10.307241 8 C dxx 429 -9.177632 19 H s
209 7.644291 8 C s 439 6.566832 20 H s
259 -6.215417 9 C dyy 201 -5.704177 7 C dyy
238 -5.543544 9 C s 419 5.189902 18 H s
180 -5.106670 7 C s 213 -4.795037 8 C s
Vector 276 Occ=0.000000D+00 E= 2.294008D+00
MO Center= -4.9D-02, 1.1D-02, 2.1D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
419 -6.832705 18 H s 201 6.560858 7 C dyy
227 -6.089184 8 C dxx 180 5.588640 7 C s
43 5.462254 2 C s 429 5.234295 19 H s
209 -4.755514 8 C s 199 4.583831 7 C dxy
14 -4.542249 1 C s 217 -4.329438 8 C s
Vector 277 Occ=0.000000D+00 E= 2.378463D+00
MO Center= 4.9D-01, -2.8D-01, 2.5D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 10.796364 6 C dxy 419 -9.877676 18 H s
184 -9.391120 7 C s 199 9.354666 7 C dxy
409 8.857413 17 H s 227 -8.492574 8 C dxx
429 8.273027 19 H s 201 7.731284 7 C dyy
213 7.277920 8 C s 257 -7.096126 9 C dxy
Vector 278 Occ=0.000000D+00 E= 2.397896D+00
MO Center= -3.8D-01, -1.3D+00, 9.1D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 11.593420 13 O s 449 -6.163107 21 H s
97 -4.886619 4 O s 360 4.761975 13 O py
242 4.519602 9 C s 271 3.585675 10 C s
213 -3.516084 8 C s 439 3.403368 20 H s
302 -3.128112 11 C py 333 -3.135906 12 O s
Vector 279 Occ=0.000000D+00 E= 2.455780D+00
MO Center= -4.2D-01, -2.8D-01, 1.5D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.267441 5 C s 213 -7.305260 8 C s
184 7.231315 7 C s 170 -6.528136 6 C dxy
199 -5.556431 7 C dxy 419 5.320247 18 H s
155 -5.167459 6 C s 257 5.184046 9 C dxy
429 -4.927996 19 H s 409 -4.857443 17 H s
Vector 280 Occ=0.000000D+00 E= 2.476568D+00
MO Center= -1.3D-01, -8.9D-01, 1.3D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 5.907406 9 C dxy 286 5.826574 10 C dxy
358 4.632028 13 O s 242 3.669261 9 C s
439 3.601706 20 H s 126 -3.403436 5 C s
14 3.273129 1 C s 301 2.614381 11 C px
97 2.589408 4 O s 98 2.525128 4 O px
Vector 281 Occ=0.000000D+00 E= 2.507615D+00
MO Center= -1.1D+00, 4.1D-01, -5.5D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.325155 4 O s 155 -8.871043 6 C s
358 7.249119 13 O s 127 6.486247 5 C px
170 -5.434555 6 C dxy 184 5.274279 7 C s
409 -5.234377 17 H s 242 5.130663 9 C s
273 -4.648647 10 C py 140 -4.339061 5 C dxx
Vector 282 Occ=0.000000D+00 E= 2.586225D+00
MO Center= -5.4D-01, 2.3D-01, -6.8D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.102231 3 O s 329 5.528356 12 O s
242 4.665969 9 C s 213 -3.961847 8 C s
217 -3.841889 8 C s 227 3.613368 8 C dxx
184 3.409985 7 C s 238 -3.285244 9 C s
429 -3.208798 19 H s 439 3.173571 20 H s
Vector 283 Occ=0.000000D+00 E= 2.617347D+00
MO Center= 1.4D-02, -8.9D-01, -5.3D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 8.672915 12 O s 68 -7.226321 3 O s
43 -4.911301 2 C s 126 4.295087 5 C s
14 3.944614 1 C s 213 -3.877810 8 C s
227 3.658597 8 C dxx 302 3.650971 11 C py
439 3.545175 20 H s 97 -3.336527 4 O s
Vector 284 Occ=0.000000D+00 E= 2.634577D+00
MO Center= -1.3D+00, 6.2D-01, -1.9D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.214588 3 O s 14 3.171724 1 C s
155 3.160553 6 C s 358 -3.121167 13 O s
170 2.818017 6 C dxy 272 2.781066 10 C px
141 2.749031 5 C dxy 242 -2.640088 9 C s
140 2.518006 5 C dxx 409 2.385780 17 H s
Vector 285 Occ=0.000000D+00 E= 2.663233D+00
MO Center= 5.3D-01, -1.0D+00, -3.5D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 6.286934 12 O s 126 4.373740 5 C s
314 -3.541288 11 C dxx 140 -3.255569 5 C dxx
217 3.125378 8 C s 296 -3.071039 11 C s
331 2.836973 12 O py 159 -2.473568 6 C s
301 -2.418263 11 C px 122 -2.352451 5 C s
Vector 286 Occ=0.000000D+00 E= 2.684354D+00
MO Center= 1.4D+00, -2.1D-01, 1.3D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.383650 1 C s 217 -2.359385 8 C s
329 -2.319924 12 O s 314 2.151061 11 C dxx
126 -1.963485 5 C s 286 1.946223 10 C dxy
44 1.798043 2 C px 257 1.651896 9 C dxy
302 -1.619009 11 C py 429 -1.592819 19 H s
Vector 287 Occ=0.000000D+00 E= 2.708165D+00
MO Center= -3.9D-01, -1.1D+00, 7.1D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 4.264395 11 C s 450 4.165462 21 H s
315 -4.068588 11 C dxy 362 -3.705763 13 O s
188 -3.478986 7 C s 449 -2.792179 21 H s
68 2.486487 3 O s 217 -2.175138 8 C s
285 -2.117733 10 C dxx 141 2.063829 5 C dxy
Vector 288 Occ=0.000000D+00 E= 2.777130D+00
MO Center= -2.5D+00, 2.5D-01, 1.2D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 2.921503 8 C s 358 -2.802920 13 O s
379 -2.765662 14 H s 304 -2.630483 11 C s
188 2.500231 7 C s 362 2.470075 13 O s
131 2.392841 5 C px 130 -2.042464 5 C s
389 1.959346 15 H s 160 -1.879902 6 C px
Vector 289 Occ=0.000000D+00 E= 2.825469D+00
MO Center= 1.8D+00, 1.0D+00, 3.5D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 1.822387 8 C s 159 -1.198828 6 C s
160 -1.193356 6 C px 183 -1.161432 7 C pz
39 -1.060393 2 C s 179 0.867192 7 C pz
241 0.861072 9 C pz 161 -0.767391 6 C py
189 -0.748906 7 C px 131 0.722012 5 C px
Vector 290 Occ=0.000000D+00 E= 2.835254D+00
MO Center= -6.5D-01, 7.1D-01, -1.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.659921 8 C s 159 -4.617997 6 C s
14 3.912067 1 C s 160 -3.679075 6 C px
131 3.333561 5 C px 97 -3.000428 4 O s
43 -2.970523 2 C s 189 -2.711079 7 C px
399 -2.722127 16 H s 190 2.451251 7 C py
Vector 291 Occ=0.000000D+00 E= 2.844976D+00
MO Center= 1.5D-01, 7.9D-01, 5.1D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.062168 8 C s 159 -4.190888 6 C s
43 -3.499510 2 C s 160 -3.097314 6 C px
189 -2.596890 7 C px 399 -2.457052 16 H s
190 2.277873 7 C py 14 2.080935 1 C s
213 1.913634 8 C s 161 -1.903363 6 C py
Vector 292 Occ=0.000000D+00 E= 2.863956D+00
MO Center= 3.1D-01, -4.8D-01, 1.9D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 3.730129 8 C s 43 -3.255173 2 C s
14 3.005324 1 C s 358 2.902616 13 O s
450 -2.448637 21 H s 188 2.247657 7 C s
155 2.233425 6 C s 429 2.138034 19 H s
273 -2.016873 10 C py 304 -2.025693 11 C s
Vector 293 Occ=0.000000D+00 E= 2.871119D+00
MO Center= 1.6D+00, 8.8D-01, 2.7D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 4.561238 8 C s 188 4.426511 7 C s
97 -3.610797 4 O s 271 3.380033 10 C s
429 3.146860 19 H s 304 -3.106457 11 C s
127 -2.881390 5 C px 419 2.628246 18 H s
409 2.458815 17 H s 160 -2.291875 6 C px
Vector 294 Occ=0.000000D+00 E= 2.898072D+00
MO Center= -9.2D-02, -5.9D-01, 1.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
450 -2.594907 21 H s 39 2.360495 2 C s
101 -2.344594 4 O s 126 1.918578 5 C s
358 1.823066 13 O s 14 1.799961 1 C s
217 1.698728 8 C s 188 1.666117 7 C s
399 1.562262 16 H s 317 -1.354007 11 C dyy
Vector 295 Occ=0.000000D+00 E= 2.913616D+00
MO Center= -9.9D-01, 5.0D-01, -2.1D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
450 2.303931 21 H s 188 -1.944408 7 C s
217 -1.628681 8 C s 304 1.581577 11 C s
97 1.518867 4 O s 271 -1.518843 10 C s
43 1.492591 2 C s 160 1.427301 6 C px
126 1.342437 5 C s 103 1.318783 4 O py
Vector 296 Occ=0.000000D+00 E= 2.931131D+00
MO Center= 1.9D-01, -4.3D-01, -1.0D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 5.256529 8 C s 160 -3.303787 6 C px
188 2.847066 7 C s 155 2.714420 6 C s
14 2.445380 1 C s 101 2.450099 4 O s
159 -2.435651 6 C s 131 2.260867 5 C px
304 -2.187858 11 C s 39 -2.151427 2 C s
Vector 297 Occ=0.000000D+00 E= 2.975534D+00
MO Center= -1.2D+00, 3.4D-01, -1.4D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.574099 1 C s 43 -5.433137 2 C s
97 -2.946023 4 O s 39 2.544784 2 C s
44 2.297511 2 C px 68 -2.201562 3 O s
389 2.046829 15 H s 399 1.992773 16 H s
6 -1.795904 1 C s 188 -1.443166 7 C s
Vector 298 Occ=0.000000D+00 E= 2.989240D+00
MO Center= -3.7D-01, 3.1D-01, 1.5D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.110192 2 C s 14 -6.409260 1 C s
131 2.395167 5 C px 184 -2.284543 7 C s
419 -2.243388 18 H s 68 2.221781 3 O s
188 1.764977 7 C s 130 -1.629009 5 C s
213 1.625018 8 C s 429 1.555890 19 H s
Vector 299 Occ=0.000000D+00 E= 3.001218D+00
MO Center= 1.4D+00, 5.7D-01, 2.8D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 5.170354 10 C s 126 -4.256304 5 C s
273 3.244211 10 C py 127 -3.125314 5 C px
429 -2.806977 19 H s 409 2.702728 17 H s
419 2.666823 18 H s 439 -2.458484 20 H s
156 2.357013 6 C px 244 -2.271109 9 C py
Vector 300 Occ=0.000000D+00 E= 3.065650D+00
MO Center= 1.4D+00, 7.1D-01, 2.9D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 3.690245 9 C s 155 3.576155 6 C s
244 2.850539 9 C py 97 2.832441 4 O s
409 2.754595 17 H s 184 -2.486996 7 C s
273 -2.316295 10 C py 157 -2.157818 6 C py
271 -2.092309 10 C s 213 -1.973986 8 C s
Vector 301 Occ=0.000000D+00 E= 3.087501D+00
MO Center= -3.5D-01, 6.2D-01, 6.8D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.292119 5 C s 217 4.940885 8 C s
155 -4.599356 6 C s 97 4.509458 4 O s
68 -3.983326 3 O s 184 3.656039 7 C s
10 -3.193382 1 C s 188 3.136982 7 C s
160 -3.011303 6 C px 101 -2.972263 4 O s
Vector 302 Occ=0.000000D+00 E= 3.091712D+00
MO Center= 1.0D+00, 4.2D-01, 2.7D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 4.883591 9 C s 155 3.654670 6 C s
439 3.556141 20 H s 213 -3.492882 8 C s
217 -3.418258 8 C s 244 2.808735 9 C py
409 2.725013 17 H s 429 -2.563382 19 H s
157 -2.539128 6 C py 214 2.421422 8 C px
Vector 303 Occ=0.000000D+00 E= 3.131182D+00
MO Center= -1.1D+00, 9.4D-01, -2.1D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.023944 3 O s 72 -3.433495 3 O s
10 -2.995257 1 C s 379 2.716689 14 H s
389 2.722204 15 H s 43 2.601564 2 C s
217 2.041964 8 C s 39 1.947193 2 C s
184 1.500190 7 C s 242 1.500709 9 C s
Vector 304 Occ=0.000000D+00 E= 3.138573D+00
MO Center= 5.5D-02, 7.3D-01, 7.2D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -2.521307 4 O s 39 2.300701 2 C s
68 -1.777023 3 O s 131 1.752363 5 C px
43 1.663658 2 C s 155 1.631073 6 C s
379 -1.515844 14 H s 101 -1.347000 4 O s
72 1.321414 3 O s 127 -1.188322 5 C px
Vector 305 Occ=0.000000D+00 E= 3.156338D+00
MO Center= -2.7D+00, 6.2D-01, -5.5D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
389 2.512316 15 H s 155 1.439209 6 C s
213 1.366523 8 C s 379 -1.099715 14 H s
27 -1.069232 1 C dyy 39 -1.027006 2 C s
10 -1.018648 1 C s 128 -0.920315 5 C py
68 -0.901497 3 O s 13 0.862081 1 C pz
Vector 306 Occ=0.000000D+00 E= 3.163903D+00
MO Center= 4.1D-01, 3.8D-01, 2.2D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.713934 5 C s 97 6.030246 4 O s
242 5.503640 9 C s 155 -5.348523 6 C s
213 -4.632069 8 C s 271 -3.885286 10 C s
184 3.772476 7 C s 127 2.675783 5 C px
68 -2.555116 3 O s 101 -2.489826 4 O s
Vector 307 Occ=0.000000D+00 E= 3.174855D+00
MO Center= 1.3D+00, 5.6D-01, 2.6D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.194634 5 C s 68 -1.370555 3 O s
273 -1.298532 10 C py 43 -1.270383 2 C s
131 -1.178600 5 C px 155 -1.170284 6 C s
127 1.160980 5 C px 101 -1.110942 4 O s
213 -1.102975 8 C s 242 1.076143 9 C s
Vector 308 Occ=0.000000D+00 E= 3.184794D+00
MO Center= -4.9D-01, 7.4D-01, -8.5D-03, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.108354 2 C s 68 3.698710 3 O s
10 3.337567 1 C s 39 2.610114 2 C s
127 2.323931 5 C px 358 2.206585 13 O s
379 -2.119992 14 H s 97 2.012599 4 O s
14 -1.981397 1 C s 40 1.971075 2 C px
Vector 309 Occ=0.000000D+00 E= 3.217707D+00
MO Center= 5.4D-01, -1.5D+00, -1.3D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 7.425484 12 O s 358 -4.525394 13 O s
272 2.547727 10 C px 362 2.381635 13 O s
333 -2.261979 12 O s 126 2.223451 5 C s
97 -2.195179 4 O s 305 2.164640 11 C px
348 -2.125824 12 O dzz 343 -1.982984 12 O dxx
Vector 310 Occ=0.000000D+00 E= 3.234428D+00
MO Center= -1.9D+00, 6.6D-01, -1.9D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.910231 3 O s 126 -3.266066 5 C s
329 -2.528880 12 O s 217 -2.383743 8 C s
10 -2.014978 1 C s 399 1.935035 16 H s
213 -1.868148 8 C s 159 1.496687 6 C s
160 1.459397 6 C px 39 -1.421599 2 C s
Vector 311 Occ=0.000000D+00 E= 3.251390D+00
MO Center= -4.3D-02, 4.8D-01, 2.6D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.412947 5 C s 97 5.328393 4 O s
127 4.199233 5 C px 184 3.584862 7 C s
271 -3.413980 10 C s 155 -3.299009 6 C s
68 3.129546 3 O s 101 -2.940930 4 O s
156 -2.468897 6 C px 409 -2.377788 17 H s
Vector 312 Occ=0.000000D+00 E= 3.284088D+00
MO Center= 1.2D+00, 5.7D-01, 2.2D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.798481 4 O s 127 2.495640 5 C px
213 -2.154032 8 C s 43 2.083346 2 C s
155 -1.927033 6 C s 271 -1.909325 10 C s
329 1.782925 12 O s 40 1.733513 2 C px
101 -1.561384 4 O s 10 1.530359 1 C s
Vector 313 Occ=0.000000D+00 E= 3.286905D+00
MO Center= -2.6D-02, -6.7D-01, 3.9D-03, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 4.061417 8 C s 329 4.033867 12 O s
358 3.230555 13 O s 155 3.164481 6 C s
242 -3.082072 9 C s 184 -3.035372 7 C s
140 2.538704 5 C dxx 304 2.517478 11 C s
439 -2.359937 20 H s 362 -2.257934 13 O s
Vector 314 Occ=0.000000D+00 E= 3.298125D+00
MO Center= 5.9D-01, 1.1D-02, 1.5D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.780544 6 C s 126 1.960626 5 C s
358 1.520838 13 O s 101 -1.496159 4 O s
419 -1.430676 18 H s 286 -1.300358 10 C dxy
329 -1.251436 12 O s 257 -1.228757 9 C dxy
300 -1.229550 11 C s 429 1.227769 19 H s
Vector 315 Occ=0.000000D+00 E= 3.315443D+00
MO Center= 1.2D+00, 5.3D-01, 1.6D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.389086 6 C s 184 -3.725802 7 C s
68 -3.179269 3 O s 358 2.491577 13 O s
43 -2.432638 2 C s 300 -2.444343 11 C s
14 2.242673 1 C s 97 -2.037636 4 O s
271 1.891507 10 C s 429 1.895048 19 H s
Vector 316 Occ=0.000000D+00 E= 3.329747D+00
MO Center= 1.0D+00, -1.4D-01, 1.8D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.630047 5 C s 273 -3.209088 10 C py
43 -3.054683 2 C s 128 -2.579740 5 C py
217 -2.531257 8 C s 131 -2.488279 5 C px
300 -2.389669 11 C s 39 -2.285745 2 C s
155 2.246540 6 C s 159 1.957345 6 C s
Vector 317 Occ=0.000000D+00 E= 3.340833D+00
MO Center= 8.3D-01, -2.3D-01, 1.4D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 2.889573 8 C s 217 -2.850788 8 C s
126 -2.461091 5 C s 14 2.151370 1 C s
329 -1.800416 12 O s 272 -1.616172 10 C px
419 -1.571738 18 H s 127 1.559293 5 C px
10 1.462406 1 C s 189 1.466070 7 C px
Vector 318 Occ=0.000000D+00 E= 3.347128D+00
MO Center= 2.1D-02, 2.7D-01, 2.3D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.491619 5 C s 273 -3.136384 10 C py
272 2.959819 10 C px 128 -2.280291 5 C py
188 1.835692 7 C s 184 -1.796503 7 C s
301 -1.647704 11 C px 127 1.597524 5 C px
358 -1.564394 13 O s 213 -1.483143 8 C s
Vector 319 Occ=0.000000D+00 E= 3.363014D+00
MO Center= 4.7D-01, 2.9D-01, 1.0D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.650570 9 C s 271 -3.425813 10 C s
126 -2.837866 5 C s 243 -2.808801 9 C px
184 2.786207 7 C s 272 -2.762625 10 C px
429 -2.596538 19 H s 217 -2.537995 8 C s
214 2.229418 8 C px 157 -1.597862 6 C py
Vector 320 Occ=0.000000D+00 E= 3.377316D+00
MO Center= 4.2D-01, -5.7D-01, 4.4D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.910077 5 C s 213 -3.237041 8 C s
272 2.538402 10 C px 157 2.112864 6 C py
409 -1.919647 17 H s 329 -1.823459 12 O s
39 -1.802579 2 C s 242 -1.634612 9 C s
101 1.625626 4 O s 419 1.625587 18 H s
Vector 321 Occ=0.000000D+00 E= 3.406587D+00
MO Center= 1.2D+00, 2.8D-01, 2.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.072039 6 C s 242 -6.238060 9 C s
271 -5.560403 10 C s 128 -4.275699 5 C py
272 3.748360 10 C px 213 3.518489 8 C s
157 -2.983544 6 C py 358 -2.531775 13 O s
419 -2.160881 18 H s 329 2.106869 12 O s
Vector 322 Occ=0.000000D+00 E= 3.409474D+00
MO Center= 5.4D-01, 6.4D-01, 2.0D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -4.369793 6 C s 126 4.168308 5 C s
304 3.437274 11 C s 127 2.907794 5 C px
184 2.874067 7 C s 271 -2.581418 10 C s
190 2.290998 7 C py 188 -1.965936 7 C s
159 -1.933857 6 C s 273 -1.912071 10 C py
Vector 323 Occ=0.000000D+00 E= 3.428632D+00
MO Center= 6.4D-01, 3.2D-01, 1.5D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 4.383519 13 O s 329 -3.532664 12 O s
155 2.936845 6 C s 244 2.865250 9 C py
131 -2.257126 5 C px 243 -2.077596 9 C px
242 2.048997 9 C s 214 2.030237 8 C px
218 2.035107 8 C px 157 -1.915708 6 C py
Vector 324 Occ=0.000000D+00 E= 3.437969D+00
MO Center= 9.6D-01, 6.6D-01, 2.5D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 5.051454 10 C s 273 2.863825 10 C py
127 -2.160975 5 C px 217 1.898060 8 C s
128 1.743898 5 C py 126 -1.716888 5 C s
419 1.646538 18 H s 101 -1.613763 4 O s
161 -1.597849 6 C py 440 -1.574221 20 H s
Vector 325 Occ=0.000000D+00 E= 3.452414D+00
MO Center= 3.1D-01, -6.8D-02, 1.1D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.705845 7 C s 213 -6.186436 8 C s
126 5.939912 5 C s 300 4.278589 11 C s
159 -3.711053 6 C s 217 3.589199 8 C s
409 -3.531155 17 H s 358 3.415198 13 O s
140 -2.787228 5 C dxx 271 -2.693857 10 C s
Vector 326 Occ=0.000000D+00 E= 3.466652D+00
MO Center= 6.6D-01, -6.3D-02, 1.1D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -3.057468 9 C s 10 2.881837 1 C s
126 2.465950 5 C s 127 2.356015 5 C px
156 -2.216112 6 C px 213 2.070443 8 C s
271 -2.064760 10 C s 272 1.963716 10 C px
97 1.811241 4 O s 40 1.681328 2 C px
Vector 327 Occ=0.000000D+00 E= 3.468570D+00
MO Center= 9.5D-01, 1.9D-01, 1.4D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.089337 7 C s 68 2.355897 3 O s
213 -2.232018 8 C s 409 -2.138212 17 H s
217 2.098406 8 C s 156 -1.808777 6 C px
160 -1.805692 6 C px 300 1.811587 11 C s
186 -1.754631 7 C py 273 1.762000 10 C py
Vector 328 Occ=0.000000D+00 E= 3.485942D+00
MO Center= -2.3D+00, 8.5D-01, -8.6D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.014893 1 C s 126 -4.832886 5 C s
39 -3.644187 2 C s 11 3.598976 1 C px
68 3.130863 3 O s 40 2.889634 2 C px
271 2.505963 10 C s 156 2.343384 6 C px
7 1.850200 1 C px 35 -1.821350 2 C s
Vector 329 Occ=0.000000D+00 E= 3.502489D+00
MO Center= 2.2D-01, 5.8D-01, 1.3D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.134795 5 C s 242 -4.723294 9 C s
213 4.020925 8 C s 68 -2.945530 3 O s
272 2.516181 10 C px 227 -2.174348 8 C dxx
301 -2.051976 11 C px 419 -2.009725 18 H s
315 -1.933453 11 C dxy 439 -1.902491 20 H s
Vector 330 Occ=0.000000D+00 E= 3.505862D+00
MO Center= 3.8D-01, 6.9D-01, 1.6D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.382900 1 C s 155 3.335745 6 C s
39 -2.784043 2 C s 14 1.994035 1 C s
271 -1.895096 10 C s 128 -1.799261 5 C py
11 1.760402 1 C px 126 -1.672019 5 C s
156 -1.553389 6 C px 40 1.376299 2 C px
Vector 331 Occ=0.000000D+00 E= 3.537605D+00
MO Center= -5.7D-01, 4.1D-01, -8.0D-03, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
273 3.260486 10 C py 358 2.831868 13 O s
127 -2.372499 5 C px 217 -2.226145 8 C s
155 -2.095837 6 C s 300 1.993145 11 C s
131 -1.934015 5 C px 160 1.782363 6 C px
159 1.696507 6 C s 213 1.642244 8 C s
Vector 332 Occ=0.000000D+00 E= 3.547691D+00
MO Center= 2.2D-01, 1.1D-01, 1.1D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.735953 7 C s 242 7.819345 9 C s
155 -7.377494 6 C s 213 -6.605337 8 C s
271 -4.926716 10 C s 304 4.862297 11 C s
300 4.422025 11 C s 272 -3.873755 10 C px
214 3.267991 8 C px 188 -3.192488 7 C s
Vector 333 Occ=0.000000D+00 E= 3.565408D+00
MO Center= -5.1D-01, 7.1D-01, 1.0D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 3.902772 10 C px 126 3.643895 5 C s
300 3.452696 11 C s 127 -3.262003 5 C px
217 3.113003 8 C s 101 -2.451259 4 O s
128 -2.203032 5 C py 155 1.980660 6 C s
159 -1.859509 6 C s 242 -1.752694 9 C s
Vector 334 Occ=0.000000D+00 E= 3.567142D+00
MO Center= 9.6D-01, 3.9D-01, 2.1D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.915258 4 O s 300 -3.660039 11 C s
184 -3.419592 7 C s 127 3.342303 5 C px
273 -3.351755 10 C py 14 3.177900 1 C s
272 -2.269333 10 C px 10 2.249222 1 C s
358 -2.178183 13 O s 101 2.119680 4 O s
Vector 335 Occ=0.000000D+00 E= 3.586148D+00
MO Center= -3.4D-01, 4.8D-01, 3.1D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.800570 4 O s 213 2.004748 8 C s
68 -1.985756 3 O s 217 1.854020 8 C s
39 -1.627657 2 C s 42 -1.625381 2 C pz
300 1.567263 11 C s 379 -1.543664 14 H s
273 1.535319 10 C py 131 1.453080 5 C px
Vector 336 Occ=0.000000D+00 E= 3.592214D+00
MO Center= 1.0D+00, 7.1D-01, 2.1D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.721822 3 O s 97 -2.572232 4 O s
155 2.460316 6 C s 184 -2.287515 7 C s
242 -1.783322 9 C s 101 -1.709311 4 O s
126 1.545098 5 C s 301 -1.527945 11 C px
42 1.499578 2 C pz 272 1.478604 10 C px
Vector 337 Occ=0.000000D+00 E= 3.598662D+00
MO Center= -1.0D+00, 4.4D-01, 5.0D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 2.369731 8 C s 379 2.117429 14 H s
9 -1.768144 1 C pz 271 -1.672499 10 C s
14 1.649701 1 C s 126 -1.647883 5 C s
43 -1.576354 2 C s 184 -1.456857 7 C s
244 -1.393292 9 C py 389 -1.339474 15 H s
Vector 338 Occ=0.000000D+00 E= 3.611827D+00
MO Center= -5.0D-01, 4.3D-01, 8.5D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 4.411656 11 C s 271 -3.660338 10 C s
273 2.708204 10 C py 126 -2.089949 5 C s
43 1.582474 2 C s 170 1.574154 6 C dxy
302 1.555017 11 C py 389 1.560604 15 H s
128 -1.543157 5 C py 14 -1.520296 1 C s
Vector 339 Occ=0.000000D+00 E= 3.619391D+00
MO Center= -5.6D-01, 1.2D-01, 4.6D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.071243 5 C s 300 -3.827948 11 C s
273 -3.283457 10 C py 184 2.427938 7 C s
379 -2.163322 14 H s 409 -2.135084 17 H s
43 -2.119398 2 C s 14 1.834870 1 C s
329 1.806240 12 O s 301 -1.776078 11 C px
Vector 340 Occ=0.000000D+00 E= 3.634936D+00
MO Center= -1.6D+00, 5.0D-01, -2.3D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.345843 4 O s 126 -3.952274 5 C s
272 -3.184140 10 C px 399 2.966303 16 H s
213 2.771144 8 C s 184 -2.215385 7 C s
358 2.155047 13 O s 68 1.907373 3 O s
8 -1.803098 1 C py 12 -1.710020 1 C py
Vector 341 Occ=0.000000D+00 E= 3.638477D+00
MO Center= 5.7D-01, 1.6D-01, 1.1D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -5.210355 9 C s 155 4.767419 6 C s
300 4.431109 11 C s 126 -3.752755 5 C s
273 3.588172 10 C py 272 3.432844 10 C px
358 -2.703670 13 O s 128 -2.278103 5 C py
243 2.221180 9 C px 302 2.226074 11 C py
Vector 342 Occ=0.000000D+00 E= 3.650254D+00
MO Center= 4.4D-01, 4.0D-01, 1.2D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.532912 4 O s 126 3.532829 5 C s
358 -2.705315 13 O s 409 -2.479468 17 H s
151 2.459141 6 C s 155 -2.467985 6 C s
329 2.269737 12 O s 14 -2.163618 1 C s
419 2.003004 18 H s 68 -1.942627 3 O s
Vector 343 Occ=0.000000D+00 E= 3.666081D+00
MO Center= -3.9D-01, 4.8D-01, 1.3D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 5.082522 8 C s 160 -3.524088 6 C px
126 3.454182 5 C s 188 3.123856 7 C s
170 -3.099973 6 C dxy 213 3.011685 8 C s
159 -2.941651 6 C s 184 -2.890771 7 C s
140 -2.371993 5 C dxx 190 2.310533 7 C py
Vector 344 Occ=0.000000D+00 E= 3.694290D+00
MO Center= 7.5D-01, 1.9D-01, 1.0D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 3.814208 10 C s 68 -2.591627 3 O s
155 -2.599373 6 C s 128 2.303560 5 C py
304 -2.018100 11 C s 217 -1.980985 8 C s
159 1.894929 6 C s 184 1.773070 7 C s
244 1.640561 9 C py 302 -1.607401 11 C py
Vector 345 Occ=0.000000D+00 E= 3.722671D+00
MO Center= 6.9D-01, -1.6D-01, 1.3D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -6.281488 7 C s 155 5.771477 6 C s
213 5.127063 8 C s 242 -3.954037 9 C s
273 3.735957 10 C py 127 -3.285203 5 C px
126 -3.176239 5 C s 217 3.112874 8 C s
271 2.949331 10 C s 97 -2.737989 4 O s
Vector 346 Occ=0.000000D+00 E= 3.728262D+00
MO Center= 7.4D-01, 5.1D-01, 2.3D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 10.820700 9 C s 126 10.692068 5 C s
184 10.477919 7 C s 213 -10.511618 8 C s
271 -9.289273 10 C s 155 -9.124337 6 C s
273 -6.834990 10 C py 127 5.073633 5 C px
186 -4.587585 7 C py 214 4.550321 8 C px
Vector 347 Occ=0.000000D+00 E= 3.765978D+00
MO Center= 7.7D-01, 6.1D-02, 1.6D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.498015 9 C s 271 -5.736678 10 C s
213 -3.413458 8 C s 272 -3.137793 10 C px
39 3.024060 2 C s 329 -2.749716 12 O s
300 2.661723 11 C s 199 2.504196 7 C dxy
358 2.336450 13 O s 409 -2.304765 17 H s
Vector 348 Occ=0.000000D+00 E= 3.778703D+00
MO Center= -3.1D-01, 6.9D-01, -4.9D-03, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.195671 2 C s 188 3.516446 7 C s
155 -3.055051 6 C s 217 2.550090 8 C s
160 -2.430936 6 C px 126 2.391633 5 C s
43 2.271687 2 C s 157 2.266878 6 C py
14 -2.225180 1 C s 127 2.173914 5 C px
Vector 349 Occ=0.000000D+00 E= 3.804541D+00
MO Center= 9.7D-01, 3.9D-01, 2.6D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
429 3.228444 19 H s 217 3.096318 8 C s
227 -3.103930 8 C dxx 97 3.034022 4 O s
242 2.835138 9 C s 439 -2.748707 20 H s
213 -2.550630 8 C s 419 -2.426860 18 H s
300 -2.408231 11 C s 170 2.330306 6 C dxy
Vector 350 Occ=0.000000D+00 E= 3.809946D+00
MO Center= -7.8D-01, 4.1D-01, 4.4D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.095047 6 C s 213 4.432165 8 C s
126 -4.400914 5 C s 97 3.368123 4 O s
242 -3.199902 9 C s 184 -3.118775 7 C s
14 -2.714002 1 C s 199 -2.586156 7 C dxy
286 2.520992 10 C dxy 39 2.497146 2 C s
Vector 351 Occ=0.000000D+00 E= 3.823019D+00
MO Center= -1.3D+00, 2.6D-02, -4.3D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -2.730492 8 C s 271 -2.714224 10 C s
329 -2.703243 12 O s 97 2.548200 4 O s
272 -2.271967 10 C px 300 2.243534 11 C s
242 2.116016 9 C s 302 -2.096603 11 C py
155 -2.078030 6 C s 304 2.066495 11 C s
Vector 352 Occ=0.000000D+00 E= 3.828673D+00
MO Center= 5.5D-01, 6.0D-01, 2.3D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 5.607520 5 C px 273 -4.807335 10 C py
271 -4.069006 10 C s 300 -3.977598 11 C s
213 -3.918277 8 C s 101 3.606296 4 O s
217 3.300112 8 C s 242 3.124417 9 C s
184 2.934315 7 C s 97 2.399594 4 O s
Vector 353 Occ=0.000000D+00 E= 3.846118D+00
MO Center= -1.4D-01, 4.5D-01, 5.6D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 12.656674 9 C s 184 12.355240 7 C s
271 -12.312711 10 C s 213 -12.214514 8 C s
155 -11.096626 6 C s 126 8.994690 5 C s
214 5.728775 8 C px 244 5.225607 9 C py
127 4.897237 5 C px 217 -4.627861 8 C s
Vector 354 Occ=0.000000D+00 E= 3.856035D+00
MO Center= 6.3D-01, 1.8D-01, 1.9D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
429 -4.843964 19 H s 227 4.411073 8 C dxx
199 -4.218497 7 C dxy 122 3.961616 5 C s
257 3.810861 9 C dxy 143 3.555340 5 C dyy
419 3.444275 18 H s 39 -3.157250 2 C s
286 3.101189 10 C dxy 439 2.960825 20 H s
Vector 355 Occ=0.000000D+00 E= 3.912261D+00
MO Center= -2.0D+00, 6.5D-01, -1.7D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 11.320801 5 C s 271 -6.627166 10 C s
97 -4.186292 4 O s 184 3.592009 7 C s
272 3.577402 10 C px 213 -3.531653 8 C s
155 -3.421357 6 C s 128 -2.509477 5 C py
273 -2.391194 10 C py 358 -2.399779 13 O s
Vector 356 Occ=0.000000D+00 E= 3.939741D+00
MO Center= 4.0D-01, 1.4D-02, 1.9D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -15.901266 10 C s 126 14.794035 5 C s
155 -9.843562 6 C s 213 -9.150994 8 C s
184 9.051381 7 C s 242 8.256145 9 C s
273 -6.966296 10 C py 127 6.578568 5 C px
257 -5.021925 9 C dxy 170 4.699720 6 C dxy
Vector 357 Occ=0.000000D+00 E= 3.949089D+00
MO Center= -6.5D-01, -5.8D-01, 2.9D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.620569 5 C s 155 -5.134587 6 C s
271 -3.306427 10 C s 184 3.211533 7 C s
257 -2.856298 9 C dxy 217 2.718119 8 C s
43 -2.511805 2 C s 122 -2.446513 5 C s
68 2.268424 3 O s 227 -2.235996 8 C dxx
Vector 358 Occ=0.000000D+00 E= 3.967533D+00
MO Center= 2.4D+00, 1.1D+00, 3.4D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 3.961284 10 C s 126 -3.058583 5 C s
155 2.183132 6 C s 242 -2.138792 9 C s
213 1.801047 8 C s 184 -1.784692 7 C s
257 1.246288 9 C dxy 127 -1.051738 5 C px
199 -1.046526 7 C dxy 214 -1.038742 8 C px
Vector 359 Occ=0.000000D+00 E= 3.978593D+00
MO Center= -2.2D+00, 3.4D-01, 1.1D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.447438 5 C s 271 -3.320361 10 C s
97 -2.291030 4 O s 242 2.105705 9 C s
14 1.793764 1 C s 243 -1.627733 9 C px
155 -1.600119 6 C s 184 1.586188 7 C s
213 -1.477189 8 C s 101 -1.239790 4 O s
Vector 360 Occ=0.000000D+00 E= 4.003756D+00
MO Center= 2.0D+00, 9.6D-01, 3.4D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 1.796595 9 C s 271 -1.433164 10 C s
126 1.132393 5 C s 315 1.136952 11 C dxy
272 -1.124069 10 C px 155 -0.986522 6 C s
184 0.919260 7 C s 301 0.827384 11 C px
285 0.823113 10 C dxx 170 0.795548 6 C dxy
Vector 361 Occ=0.000000D+00 E= 4.007193D+00
MO Center= 1.0D-01, -1.2D+00, -3.0D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.272256 9 C s 272 -4.292179 10 C px
155 -3.269506 6 C s 213 -3.250201 8 C s
271 -3.006136 10 C s 184 2.973642 7 C s
301 2.521637 11 C px 243 -2.404013 9 C px
329 -2.300860 12 O s 128 2.253522 5 C py
Vector 362 Occ=0.000000D+00 E= 4.017921D+00
MO Center= 8.2D-01, 9.9D-01, 3.4D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 1.169330 9 C s 272 -1.092865 10 C px
43 1.025968 2 C s 273 0.963012 10 C py
243 -0.922818 9 C px 128 0.869838 5 C py
271 -0.858858 10 C s 141 0.804265 5 C dxy
11 -0.786693 1 C px 126 -0.782939 5 C s
Vector 363 Occ=0.000000D+00 E= 4.030690D+00
MO Center= -1.5D+00, 7.0D-01, -1.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.741565 5 C s 271 -3.476267 10 C s
14 -2.903503 1 C s 273 -2.271744 10 C py
184 2.011562 7 C s 128 -1.827930 5 C py
155 -1.824017 6 C s 127 1.740702 5 C px
242 1.739323 9 C s 11 1.713922 1 C px
Vector 364 Occ=0.000000D+00 E= 4.043839D+00
MO Center= 1.6D+00, 8.4D-01, 2.7D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.383401 1 C s 43 -1.721934 2 C s
217 1.342409 8 C s 242 -1.234770 9 C s
131 1.112710 5 C px 160 -1.046074 6 C px
184 -1.034078 7 C s 213 1.009278 8 C s
170 0.942313 6 C dxy 155 0.930029 6 C s
Vector 365 Occ=0.000000D+00 E= 4.051771D+00
MO Center= 4.5D-01, 2.1D-01, 1.7D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 4.400433 11 C s 273 4.362448 10 C py
126 -3.895099 5 C s 14 -3.512262 1 C s
128 3.337844 5 C py 43 3.200868 2 C s
141 3.183482 5 C dxy 170 -3.164803 6 C dxy
127 -2.550046 5 C px 285 -2.529183 10 C dxx
Vector 366 Occ=0.000000D+00 E= 4.095741D+00
MO Center= 9.4D-01, 1.3D-01, 1.6D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 9.391002 10 C s 242 -7.031674 9 C s
126 -6.936200 5 C s 213 6.414302 8 C s
227 -5.540201 8 C dxx 429 5.333417 19 H s
257 -3.568411 9 C dxy 439 -3.357914 20 H s
209 -3.297352 8 C s 259 2.913847 9 C dyy
Vector 367 Occ=0.000000D+00 E= 4.118950D+00
MO Center= -9.2D-01, 9.3D-01, 2.7D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.096975 7 C s 271 -4.797790 10 C s
419 4.085508 18 H s 14 3.860573 1 C s
213 -3.531253 8 C s 242 3.332569 9 C s
97 -3.264815 4 O s 201 -3.222772 7 C dyy
180 -3.117295 7 C s 199 -3.132506 7 C dxy
Vector 368 Occ=0.000000D+00 E= 4.124631D+00
MO Center= -2.8D+00, 7.0D-01, -1.7D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.943309 5 C s 419 -2.180912 18 H s
199 2.121535 7 C dxy 272 2.066913 10 C px
450 -2.044722 21 H s 273 -2.020524 10 C py
242 -1.994835 9 C s 128 -1.975601 5 C py
97 1.846703 4 O s 184 -1.720453 7 C s
Vector 369 Occ=0.000000D+00 E= 4.138060D+00
MO Center= -1.5D+00, 7.9D-01, -1.4D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -9.240081 10 C s 126 8.657083 5 C s
184 7.149154 7 C s 155 -6.304592 6 C s
213 -6.186705 8 C s 242 5.000112 9 C s
14 -2.862628 1 C s 188 2.819742 7 C s
419 2.753088 18 H s 127 2.710685 5 C px
Vector 370 Occ=0.000000D+00 E= 4.149040D+00
MO Center= 1.4D+00, 3.9D-01, 2.4D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.612358 7 C s 126 4.853758 5 C s
213 -4.496863 8 C s 257 -4.059567 9 C dxy
439 -3.678042 20 H s 141 3.147054 5 C dxy
180 -3.115222 7 C s 286 -3.003035 10 C dxy
419 3.004647 18 H s 271 -2.849325 10 C s
Vector 371 Occ=0.000000D+00 E= 4.155084D+00
MO Center= -2.5D+00, 4.7D-01, 1.7D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.240072 4 O s 242 -3.470273 9 C s
184 -3.350110 7 C s 419 -2.510963 18 H s
155 2.493734 6 C s 271 2.500266 10 C s
199 2.320437 7 C dxy 213 2.229195 8 C s
201 2.067321 7 C dyy 170 1.965173 6 C dxy
Vector 372 Occ=0.000000D+00 E= 4.172066D+00
MO Center= 1.7D+00, 8.0D-01, 3.4D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 5.412432 9 C s 409 4.968021 17 H s
213 -4.913060 8 C s 155 4.417441 6 C s
439 4.253017 20 H s 259 -3.319796 9 C dyy
170 3.269609 6 C dxy 209 3.099238 8 C s
127 -3.010844 5 C px 429 -2.933372 19 H s
Vector 373 Occ=0.000000D+00 E= 4.195207D+00
MO Center= 5.8D-01, 2.9D-01, 2.8D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 9.426842 6 C s 184 -8.093382 7 C s
213 7.010042 8 C s 242 -4.500517 9 C s
300 4.015181 11 C s 288 3.518813 10 C dyy
286 3.162039 10 C dxy 126 -3.099270 5 C s
214 -2.964573 8 C px 128 -2.844497 5 C py
Vector 374 Occ=0.000000D+00 E= 4.229789D+00
MO Center= 8.8D-01, 6.5D-01, 3.2D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 10.188870 6 C s 242 -9.463374 9 C s
184 -8.952500 7 C s 213 8.573266 8 C s
126 -6.613859 5 C s 151 -4.820185 6 C s
271 4.698659 10 C s 238 4.416473 9 C s
180 4.202330 7 C s 169 -3.731249 6 C dxx
Vector 375 Occ=0.000000D+00 E= 4.260795D+00
MO Center= 2.5D-01, -2.9D-01, 2.3D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 4.441245 8 C s 184 -3.946200 7 C s
170 -3.553748 6 C dxy 217 -3.337495 8 C s
199 -3.304882 7 C dxy 68 -2.894932 3 O s
271 -2.818786 10 C s 159 2.690160 6 C s
450 2.432009 21 H s 230 -2.182596 8 C dyy
Vector 376 Occ=0.000000D+00 E= 4.269672D+00
MO Center= 1.7D+00, 8.9D-01, 3.4D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -3.118777 8 C s 244 3.006152 9 C py
126 2.959768 5 C s 184 -2.404087 7 C s
257 -2.383049 9 C dxy 156 2.197029 6 C px
215 2.129486 8 C py 155 -2.024800 6 C s
243 1.980612 9 C px 273 -1.882970 10 C py
Vector 377 Occ=0.000000D+00 E= 4.273359D+00
MO Center= -2.1D+00, 1.5D-01, 2.3D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 2.666637 10 C s 242 -2.380899 9 C s
39 2.178577 2 C s 68 -1.982959 3 O s
409 1.887927 17 H s 217 -1.864422 8 C s
273 1.725747 10 C py 10 -1.674522 1 C s
127 -1.680173 5 C px 302 1.641853 11 C py
Vector 378 Occ=0.000000D+00 E= 4.300435D+00
MO Center= 1.2D+00, 3.5D-01, 2.7D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 4.395257 10 C s 156 3.947702 6 C px
126 -3.594574 5 C s 185 3.494264 7 C px
155 3.348683 6 C s 184 -2.778736 7 C s
217 2.713414 8 C s 122 2.664232 5 C s
128 2.648372 5 C py 329 -2.460273 12 O s
Vector 379 Occ=0.000000D+00 E= 4.339514D+00
MO Center= 1.5D+00, 6.4D-01, 3.0D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 4.918067 8 C py 126 4.270612 5 C s
185 -4.064775 7 C px 243 3.946794 9 C px
300 -3.907984 11 C s 140 3.883524 5 C dxx
159 3.699081 6 C s 288 -3.576986 10 C dyy
217 -3.544995 8 C s 304 -3.497928 11 C s
Vector 380 Occ=0.000000D+00 E= 4.403388D+00
MO Center= 4.5D-01, -1.5D-01, 3.4D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 5.436158 5 C py 156 4.716139 6 C px
215 -4.546853 8 C py 185 4.406312 7 C px
213 4.382697 8 C s 242 -4.136669 9 C s
244 -3.723795 9 C py 273 3.661345 10 C py
272 -3.526075 10 C px 243 -3.166334 9 C px
Vector 381 Occ=0.000000D+00 E= 4.409512D+00
MO Center= -9.6D-02, -3.4D-01, 3.6D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 4.820629 10 C px 128 -3.948385 5 C py
185 -3.662409 7 C px 215 3.504447 8 C py
243 3.410821 9 C px 156 -3.375638 6 C px
409 -2.767572 17 H s 126 -2.327183 5 C s
180 -2.295577 7 C s 244 2.273514 9 C py
Vector 382 Occ=0.000000D+00 E= 4.444041D+00
MO Center= 1.5D+00, 4.2D-01, 3.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.204218 5 C s 217 -6.044710 8 C s
429 -6.008386 19 H s 128 -5.892902 5 C py
272 5.583306 10 C px 227 5.450072 8 C dxx
439 4.514037 20 H s 159 4.394627 6 C s
257 3.795121 9 C dxy 243 3.418740 9 C px
Vector 383 Occ=0.000000D+00 E= 4.576561D+00
MO Center= 1.2D+00, -3.0D-01, 1.6D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
439 4.945748 20 H s 170 4.788431 6 C dxy
199 3.939669 7 C dxy 300 3.535686 11 C s
184 3.177731 7 C s 259 -2.978368 9 C dyy
419 -2.975121 18 H s 409 2.659332 17 H s
217 -2.644678 8 C s 242 -2.403639 9 C s
Vector 384 Occ=0.000000D+00 E= 4.628418D+00
MO Center= 1.4D+00, 4.9D-01, 3.0D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.783085 5 C s 271 -10.086121 10 C s
242 8.391553 9 C s 213 -7.628854 8 C s
143 -7.494301 5 C dyy 286 -7.181784 10 C dxy
155 -6.918682 6 C s 151 6.589057 6 C s
209 6.329022 8 C s 122 -6.104697 5 C s
Vector 385 Occ=0.000000D+00 E= 4.690175D+00
MO Center= -3.0D+00, 7.6D-01, -1.7D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.557272 1 C s 43 -4.702490 2 C s
39 2.092106 2 C s 6 1.866798 1 C s
44 1.720359 2 C px 36 1.626122 2 C px
10 -1.571438 1 C s 7 1.547887 1 C px
24 1.463754 1 C dxx 53 -1.443379 2 C dxx
Vector 386 Occ=0.000000D+00 E= 4.729348D+00
MO Center= 2.3D+00, 8.2D-01, 3.2D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -4.482199 10 C s 184 4.345464 7 C s
242 3.869728 9 C s 155 -2.863930 6 C s
286 -2.853764 10 C dxy 217 2.595933 8 C s
131 2.491340 5 C px 429 -2.427448 19 H s
126 2.401862 5 C s 300 -2.056677 11 C s
Vector 387 Occ=0.000000D+00 E= 4.787861D+00
MO Center= 1.2D+00, 7.2D-01, 3.6D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.441081 6 C s 242 -3.571868 9 C s
170 -3.223745 6 C dxy 409 -3.094608 17 H s
257 2.597704 9 C dxy 272 2.050927 10 C px
127 -1.959402 5 C px 439 1.942573 20 H s
126 1.803062 5 C s 160 -1.741035 6 C px
Vector 388 Occ=0.000000D+00 E= 4.996732D+00
MO Center= 1.4D+00, 1.7D-01, 2.4D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.237137 5 C s 101 -1.920351 4 O s
14 -1.879336 1 C s 271 1.887911 10 C s
122 -1.735097 5 C s 304 1.738751 11 C s
300 1.697305 11 C s 429 1.663543 19 H s
239 -1.648107 9 C px 277 1.644291 10 C py
Vector 389 Occ=0.000000D+00 E= 5.045910D+00
MO Center= -3.2D+00, 4.9D-01, -1.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 1.177003 5 C py 8 -0.972762 1 C py
272 -0.975586 10 C px 271 0.954104 10 C s
393 -0.862125 15 H py 9 -0.844705 1 C pz
389 -0.834244 15 H s 155 -0.781847 6 C s
384 -0.751288 14 H pz 390 0.684817 15 H s
Vector 390 Occ=0.000000D+00 E= 5.080008D+00
MO Center= -8.9D-01, -2.1D+00, 1.2D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
357 1.425411 13 O pz 353 -1.144542 13 O pz
217 1.088413 8 C s 361 -1.055092 13 O pz
126 -0.823857 5 C s 188 0.773890 7 C s
304 -0.727163 11 C s 14 -0.681877 1 C s
273 0.648970 10 C py 365 0.642899 13 O pz
Vector 391 Occ=0.000000D+00 E= 5.108123D+00
MO Center= -2.2D-01, 4.9D-01, -5.0D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.681184 2 C s 14 -1.483209 1 C s
286 -1.294281 10 C dxy 126 1.148430 5 C s
124 1.080974 5 C py 182 1.051025 7 C py
184 0.973183 7 C s 180 -0.949776 7 C s
228 -0.927051 8 C dxy 201 -0.912455 7 C dyy
Vector 392 Occ=0.000000D+00 E= 5.118304D+00
MO Center= -1.4D+00, 1.0D+00, -3.2D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.180137 1 C s 43 -2.063692 2 C s
126 -1.314461 5 C s 44 1.174282 2 C px
39 1.066774 2 C s 131 -1.041772 5 C px
188 -1.042843 7 C s 124 1.001189 5 C py
153 0.881174 6 C py 8 -0.866725 1 C py
Vector 393 Occ=0.000000D+00 E= 5.122349D+00
MO Center= 3.7D-01, -1.6D+00, -3.7D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.826641 5 C s 217 1.597084 8 C s
188 1.536931 7 C s 304 -1.502742 11 C s
160 -1.381236 6 C px 131 1.345397 5 C px
248 -1.307574 9 C py 328 -1.189579 12 O pz
14 0.974829 1 C s 132 -0.956174 5 C py
Vector 394 Occ=0.000000D+00 E= 5.132457D+00
MO Center= 1.8D+00, 3.3D-01, 2.1D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 1.831587 6 C px 300 1.618133 11 C s
248 1.515122 9 C py 151 -1.485852 6 C s
217 -1.462800 8 C s 188 -1.437468 7 C s
155 1.416217 6 C s 180 1.350996 7 C s
169 -1.283787 6 C dxx 170 1.279904 6 C dxy
Vector 395 Occ=0.000000D+00 E= 5.143139D+00
MO Center= -1.1D+00, 1.2D+00, -6.4D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 0.980839 4 O s 156 -0.956202 6 C px
127 0.936621 5 C px 66 0.907665 3 O py
67 0.877101 3 O pz 209 -0.857203 8 C s
184 0.846847 7 C s 141 -0.795995 5 C dxy
101 0.791158 4 O s 39 -0.753079 2 C s
Vector 396 Occ=0.000000D+00 E= 5.242876D+00
MO Center= 1.5D+00, 8.2D-01, 3.6D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 4.880144 8 C dxx 201 -4.118562 7 C dyy
257 3.778224 9 C dxy 429 -3.704126 19 H s
419 3.632515 18 H s 273 3.226313 10 C py
180 -2.885676 7 C s 209 2.881461 8 C s
170 -2.851277 6 C dxy 199 -2.711590 7 C dxy
Vector 397 Occ=0.000000D+00 E= 5.257599D+00
MO Center= 4.7D-01, 6.1D-01, 3.4D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 4.089094 5 C py 272 -3.899395 10 C px
155 -3.215073 6 C s 199 3.219760 7 C dxy
227 -2.820691 8 C dxx 101 2.526594 4 O s
170 2.440623 6 C dxy 188 2.387764 7 C s
429 2.359742 19 H s 304 -2.253565 11 C s
Vector 398 Occ=0.000000D+00 E= 5.341585D+00
MO Center= -4.1D-01, 7.9D-01, -4.5D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.445409 1 C s 217 3.060402 8 C s
101 2.898347 4 O s 43 -2.791412 2 C s
40 -2.411131 2 C px 159 -2.199458 6 C s
39 -2.057285 2 C s 44 1.956090 2 C px
141 1.808932 5 C dxy 228 1.654665 8 C dxy
Vector 399 Occ=0.000000D+00 E= 5.371631D+00
MO Center= -2.4D-01, 4.5D-01, -3.1D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.444502 1 C s 128 -3.403155 5 C py
43 -2.843443 2 C s 272 2.744575 10 C px
155 2.170585 6 C s 44 1.905061 2 C px
271 -1.747585 10 C s 141 -1.707323 5 C dxy
157 -1.694917 6 C py 228 -1.632921 8 C dxy
Vector 400 Occ=0.000000D+00 E= 5.431246D+00
MO Center= 8.1D-01, -1.7D+00, -1.9D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 3.590595 10 C dxy 273 -2.880692 10 C py
141 -2.743146 5 C dxy 124 -2.165065 5 C py
302 -1.861519 11 C py 358 -1.764076 13 O s
288 -1.680414 10 C dyy 128 -1.607424 5 C py
127 1.556274 5 C px 301 -1.527432 11 C px
Vector 401 Occ=0.000000D+00 E= 5.641498D+00
MO Center= -1.3D+00, 5.3D-01, 1.6D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
273 3.324590 10 C py 271 2.938673 10 C s
217 2.538417 8 C s 140 -2.504471 5 C dxx
170 -2.368866 6 C dxy 127 -2.323411 5 C px
300 2.262861 11 C s 39 2.240903 2 C s
128 2.184092 5 C py 43 -1.980463 2 C s
Vector 402 Occ=0.000000D+00 E= 5.771992D+00
MO Center= -6.5D-01, -2.0D+00, 1.3D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 3.520038 10 C s 126 -2.956525 5 C s
272 -2.317836 10 C px 285 -2.271608 10 C dxx
300 -1.899691 11 C s 362 1.820329 13 O s
329 -1.735341 12 O s 128 1.683932 5 C py
302 -1.650371 11 C py 356 -1.635523 13 O py
Vector 403 Occ=0.000000D+00 E= 5.952928D+00
MO Center= -9.8D-01, 3.9D-01, 2.8D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.676380 6 C s 271 4.508381 10 C s
127 -4.209170 5 C px 242 -3.782164 9 C s
184 -3.071724 7 C s 126 -2.960326 5 C s
272 2.867808 10 C px 273 2.412999 10 C py
170 -2.250998 6 C dxy 213 2.068651 8 C s
Vector 404 Occ=0.000000D+00 E= 6.132061D+00
MO Center= -3.0D-01, -2.1D+00, 1.6D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 3.441462 10 C dxy 155 2.610360 6 C s
242 -2.015771 9 C s 257 1.931314 9 C dxy
143 1.860249 5 C dyy 298 -1.739133 11 C py
126 -1.628470 5 C s 128 -1.604586 5 C py
184 -1.569845 7 C s 272 1.460901 10 C px
Vector 405 Occ=0.000000D+00 E= 6.327248D+00
MO Center= -1.6D+00, 1.5D+00, -8.7D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 2.319951 2 C s 155 -2.305130 6 C s
38 -1.989328 2 C pz 39 -1.980016 2 C s
37 1.848228 2 C py 67 -1.589123 3 O pz
66 1.516465 3 O py 126 1.487035 5 C s
184 1.414316 7 C s 57 -1.381096 2 C dyz
Vector 406 Occ=0.000000D+00 E= 6.469220D+00
MO Center= 4.6D-01, -2.6D+00, -2.6D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 2.696571 9 C s 315 2.462451 11 C dxy
297 -2.175007 11 C px 285 1.902488 10 C dxx
298 1.829513 11 C py 317 -1.819449 11 C dyy
296 -1.604776 11 C s 238 -1.587233 9 C s
327 1.564615 12 O py 329 1.488395 12 O s
Vector 407 Occ=0.000000D+00 E= 6.824333D+00
MO Center= 6.1D-01, -2.7D+00, -3.8D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.340641 5 C s 339 -1.274221 12 O dxz
341 -1.002906 12 O dyz 272 0.767373 10 C px
273 -0.765630 10 C py 368 -0.763913 13 O dxz
345 0.637608 12 O dxz 155 -0.603737 6 C s
347 0.510933 12 O dyz 301 -0.451417 11 C px
Vector 408 Occ=0.000000D+00 E= 6.836636D+00
MO Center= -1.5D+00, 1.6D+00, -1.0D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 1.311214 3 O dxy 156 -1.268798 6 C px
78 1.116677 3 O dxz 97 1.014262 4 O s
128 -0.859067 5 C py 126 -0.760903 5 C s
83 -0.695608 3 O dxy 184 0.650317 7 C s
185 -0.613488 7 C px 143 -0.608937 5 C dyy
Vector 409 Occ=0.000000D+00 E= 6.902094D+00
MO Center= -1.5D+00, 1.6D+00, -1.1D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 1.427232 5 C px 101 1.291544 4 O s
97 1.228387 4 O s 155 -1.055853 6 C s
273 -1.017292 10 C py 39 -0.985710 2 C s
184 0.959183 7 C s 80 0.913051 3 O dyz
271 -0.858805 10 C s 76 -0.832758 3 O dxx
Vector 410 Occ=0.000000D+00 E= 6.915557D+00
MO Center= -5.5D-01, -2.3D+00, 1.0D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
370 1.526111 13 O dyz 217 1.318927 8 C s
272 -1.294357 10 C px 97 1.173696 4 O s
128 1.177641 5 C py 155 -1.156780 6 C s
242 1.025337 9 C s 376 -0.933692 13 O dyz
160 -0.795912 6 C px 159 -0.716593 6 C s
Vector 411 Occ=0.000000D+00 E= 6.947056D+00
MO Center= 8.7D-01, -2.7D+00, -4.8D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.510294 5 C s 301 -1.282387 11 C px
273 -1.244721 10 C py 358 -1.209891 13 O s
338 1.103754 12 O dxy 315 1.061613 11 C dxy
127 1.023234 5 C px 329 1.002652 12 O s
362 -0.954023 13 O s 271 -0.864633 10 C s
Vector 412 Occ=0.000000D+00 E= 7.019878D+00
MO Center= -1.3D+00, 5.3D-01, -4.6D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 1.754050 5 C py 155 -1.422265 6 C s
272 -1.367606 10 C px 271 1.321688 10 C s
141 -1.008216 5 C dxy 242 0.922959 9 C s
273 0.801792 10 C py 170 -0.790774 6 C dxy
107 0.777464 4 O dxz 368 0.648360 13 O dxz
Vector 413 Occ=0.000000D+00 E= 7.027883D+00
MO Center= -6.8D-01, -1.6D+00, -1.3D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 1.303685 13 O dxz 155 1.152485 6 C s
374 -0.929387 13 O dxz 271 -0.876773 10 C s
170 0.854786 6 C dxy 128 -0.801786 5 C py
43 0.688960 2 C s 286 -0.645765 10 C dxy
339 -0.589090 12 O dxz 141 0.573056 5 C dxy
Vector 414 Occ=0.000000D+00 E= 7.069168D+00
MO Center= -1.2D+00, 4.9D-01, 7.2D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.749431 4 O s 217 1.459934 8 C s
155 -1.368851 6 C s 109 1.325268 4 O dyz
122 -1.133794 5 C s 126 1.127547 5 C s
115 -0.999490 4 O dyz 140 -0.982328 5 C dxx
143 -0.834219 5 C dyy 160 -0.836839 6 C px
Vector 415 Occ=0.000000D+00 E= 7.122257D+00
MO Center= -1.4D-01, -1.4D+00, -2.1D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 1.068168 11 C dxy 126 0.879932 5 C s
341 -0.817623 12 O dyz 286 0.794122 10 C dxy
170 -0.688437 6 C dxy 347 0.661712 12 O dyz
339 0.628560 12 O dxz 43 -0.601648 2 C s
128 -0.556851 5 C py 140 -0.521486 5 C dxx
Vector 416 Occ=0.000000D+00 E= 7.132326D+00
MO Center= -5.0D-01, -8.2D-01, -2.7D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 1.175988 10 C dxy 170 -1.034293 6 C dxy
341 0.846344 12 O dyz 257 0.838416 9 C dxy
143 0.732243 5 C dyy 199 -0.672070 7 C dxy
107 0.650650 4 O dxz 347 -0.637755 12 O dyz
409 -0.624426 17 H s 140 -0.579064 5 C dxx
Vector 417 Occ=0.000000D+00 E= 7.199263D+00
MO Center= -1.1D+00, 4.3D-02, 1.5D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 1.275853 5 C dxy 286 1.230640 10 C dxy
107 -1.133043 4 O dxz 106 -1.028125 4 O dxy
113 0.978060 4 O dxz 257 0.940374 9 C dxy
97 0.933391 4 O s 112 0.911735 4 O dxy
155 0.818186 6 C s 128 -0.810124 5 C py
Vector 418 Occ=0.000000D+00 E= 7.280572D+00
MO Center= -4.1D-01, -2.0D+00, -1.0D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 4.613272 13 O s 329 -2.994947 12 O s
301 2.970933 11 C px 272 -2.135749 10 C px
126 -2.070682 5 C s 333 -1.547620 12 O s
68 1.490255 3 O s 302 -1.471319 11 C py
242 1.412411 9 C s 362 1.418931 13 O s
Vector 419 Occ=0.000000D+00 E= 7.295531D+00
MO Center= -1.4D+00, 1.0D+00, -7.8D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.407655 3 O s 39 2.022283 2 C s
42 1.992586 2 C pz 101 -1.923729 4 O s
41 -1.835878 2 C py 56 -1.426421 2 C dyy
58 -1.356106 2 C dzz 300 1.312039 11 C s
69 -1.238716 3 O px 71 1.208548 3 O pz
Vector 420 Occ=0.000000D+00 E= 7.329411D+00
MO Center= 1.3D-01, -1.6D+00, -5.0D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.701090 3 O s 329 2.411020 12 O s
317 -2.162986 11 C dyy 286 1.929362 10 C dxy
97 1.713251 4 O s 242 1.592692 9 C s
271 -1.392572 10 C s 330 -1.271177 12 O px
155 -1.253797 6 C s 257 1.205107 9 C dxy
Vector 421 Occ=0.000000D+00 E= 7.367854D+00
MO Center= -7.1D-01, -1.7D-01, -5.7D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.982566 3 O s 97 2.751267 4 O s
53 -1.908677 2 C dxx 358 1.718998 13 O s
10 -1.651590 1 C s 39 1.320033 2 C s
35 -1.290378 2 C s 71 1.132279 3 O pz
86 -1.132997 3 O dyz 127 1.084280 5 C px
Vector 422 Occ=0.000000D+00 E= 7.390555D+00
MO Center= -1.2D-01, -1.9D+00, -2.3D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 4.353567 13 O s 329 3.853009 12 O s
314 -2.513415 11 C dxx 126 2.452192 5 C s
68 -2.096524 3 O s 242 2.005861 9 C s
296 -1.906021 11 C s 317 -1.775347 11 C dyy
331 1.704327 12 O py 273 -1.655909 10 C py
Vector 423 Occ=0.000000D+00 E= 7.468322D+00
MO Center= -1.1D+00, -4.3D-01, 1.6D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.029862 5 C s 14 -2.058117 1 C s
97 2.058421 4 O s 271 -1.832884 10 C s
155 -1.768464 6 C s 43 1.713773 2 C s
329 1.608393 12 O s 213 -1.570264 8 C s
304 1.449905 11 C s 35 -1.336210 2 C s
Vector 424 Occ=0.000000D+00 E= 7.492317D+00
MO Center= -9.1D-01, -1.0D+00, 1.1D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 2.204042 12 O s 217 1.959607 8 C s
300 1.840717 11 C s 159 -1.801484 6 C s
141 1.704798 5 C dxy 43 -1.694031 2 C s
126 1.673596 5 C s 14 1.554246 1 C s
304 1.540594 11 C s 314 -1.510285 11 C dxx
Vector 425 Occ=0.000000D+00 E= 7.582676D+00
MO Center= -1.0D+00, -5.8D-01, 2.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.904345 4 O s 155 -2.504032 6 C s
127 2.455152 5 C px 98 2.334039 4 O px
122 -1.978620 5 C s 242 1.591092 9 C s
271 -1.569441 10 C s 272 -1.431284 10 C px
143 -1.278231 5 C dyy 140 -1.258159 5 C dxx
Vector 426 Occ=0.000000D+00 E= 7.650203D+00
MO Center= -9.0D-01, -1.2D+00, 2.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
273 -2.364864 10 C py 97 2.272851 4 O s
127 2.075617 5 C px 358 2.022357 13 O s
98 1.882136 4 O px 449 -1.870751 21 H s
126 1.709091 5 C s 140 -1.711709 5 C dxx
122 -1.604484 5 C s 373 -1.409635 13 O dxy
Vector 427 Occ=0.000000D+00 E= 8.613537D+00
MO Center= 1.8D+00, 7.1D-01, 3.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 3.549489 8 C s 126 3.439985 5 C s
180 3.326091 7 C s 238 3.065681 9 C s
151 3.038121 6 C s 14 2.774217 1 C s
184 2.584218 7 C s 267 2.475768 10 C s
43 -2.446833 2 C s 242 2.087115 9 C s
Vector 428 Occ=0.000000D+00 E= 8.742592D+00
MO Center= 1.5D+00, 4.6D-01, 2.9D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 -3.755715 9 C s 151 3.690242 6 C s
267 -3.584274 10 C s 180 3.041640 7 C s
271 -2.693456 10 C s 184 2.628066 7 C s
155 2.466339 6 C s 242 -2.270455 9 C s
284 1.682644 10 C dzz 255 1.657335 9 C dzz
Vector 429 Occ=0.000000D+00 E= 8.752137D+00
MO Center= 1.2D+00, 5.1D-01, 3.2D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.106730 5 C s 122 3.649285 5 C s
209 -3.524102 8 C s 213 -3.089541 8 C s
267 2.985625 10 C s 151 2.460662 6 C s
140 -2.431877 5 C dxx 134 -2.036504 5 C dxx
139 -2.043598 5 C dzz 137 -2.007170 5 C dyy
Vector 430 Occ=0.000000D+00 E= 8.823479D+00
MO Center= -3.1D+00, 8.5D-01, -2.1D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.104934 1 C s 6 5.978521 1 C s
39 4.135427 2 C s 14 3.510476 1 C s
43 -3.326777 2 C s 18 -2.825521 1 C dxx
21 -2.823685 1 C dyy 23 -2.822086 1 C dzz
35 2.704814 2 C s 27 -2.181373 1 C dyy
Vector 431 Occ=0.000000D+00 E= 8.897910D+00
MO Center= -1.3D+00, -6.3D-02, -2.8D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.728814 2 C s 10 -4.618420 1 C s
300 -4.404764 11 C s 35 3.822660 2 C s
296 -3.437264 11 C s 50 -2.195117 2 C dyy
52 -2.199094 2 C dzz 56 -2.184311 2 C dyy
58 -2.191860 2 C dzz 47 -2.142591 2 C dxx
Vector 432 Occ=0.000000D+00 E= 8.906065D+00
MO Center= -5.7D-01, -7.9D-01, -1.9D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 6.525629 11 C s 39 6.050695 2 C s
296 4.351755 11 C s 10 -3.644437 1 C s
35 2.773785 2 C s 304 2.579920 11 C s
308 -2.361447 11 C dxx 311 -2.364440 11 C dyy
313 -2.354172 11 C dzz 314 -2.341654 11 C dxx
Vector 433 Occ=0.000000D+00 E= 8.977121D+00
MO Center= 1.5D+00, 6.9D-01, 3.4D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.811160 7 C s 271 5.339939 10 C s
155 -4.610528 6 C s 242 -4.201006 9 C s
188 -3.536851 7 C s 304 3.461500 11 C s
180 3.332331 7 C s 151 -2.730975 6 C s
267 2.672605 10 C s 300 -2.577334 11 C s
Vector 434 Occ=0.000000D+00 E= 8.994520D+00
MO Center= 1.6D+00, 4.9D-01, 2.9D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.134403 5 C s 213 5.640784 8 C s
155 -4.370117 6 C s 217 -4.338669 8 C s
159 3.659010 6 C s 242 -3.347900 9 C s
209 3.280678 8 C s 271 -2.708096 10 C s
122 2.526109 5 C s 140 -2.362771 5 C dxx
Vector 435 Occ=0.000000D+00 E= 9.105338D+00
MO Center= 1.5D+00, 3.7D-01, 2.8D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.166561 5 C s 271 -8.163691 10 C s
242 7.007463 9 C s 155 -6.599601 6 C s
213 -6.256035 8 C s 184 6.008574 7 C s
300 2.927560 11 C s 238 2.343586 9 C s
209 -2.146744 8 C s 217 2.067818 8 C s
Vector 436 Occ=0.000000D+00 E= 1.773290D+01
MO Center= -1.3D-01, -2.4D+00, -1.6D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
354 5.857728 13 O s 325 4.974464 12 O s
358 4.340200 13 O s 329 3.908008 12 O s
217 2.866397 8 C s 366 -2.486770 13 O dxx
369 -2.489020 13 O dyy 371 -2.498018 13 O dzz
337 -2.104548 12 O dxx 340 -2.109303 12 O dyy
Vector 437 Occ=0.000000D+00 E= 1.785906D+01
MO Center= -1.5D+00, 1.6D+00, -1.1D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 7.210206 3 O s 68 6.838671 3 O s
76 -3.156468 3 O dxx 79 -3.161399 3 O dyy
81 -3.161920 3 O dzz 82 -2.708954 3 O dxx
217 -2.716214 8 C s 85 -2.664170 3 O dyy
87 -2.657752 3 O dzz 72 -2.453980 3 O s
Vector 438 Occ=0.000000D+00 E= 1.798126D+01
MO Center= 1.1D-01, -2.3D+00, -2.1D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 6.106793 12 O s 325 5.446312 12 O s
358 -4.880232 13 O s 354 -4.369287 13 O s
126 2.821053 5 C s 337 -2.433191 12 O dxx
340 -2.441378 12 O dyy 342 -2.438217 12 O dzz
97 2.336019 4 O s 93 2.148840 4 O s
Vector 439 Occ=0.000000D+00 E= 1.801767D+01
MO Center= -1.1D+00, 8.5D-02, 3.3D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.596121 4 O s 93 6.778091 4 O s
108 -3.097100 4 O dyy 105 -3.074706 4 O dxx
110 -3.088546 4 O dzz 111 -2.900375 4 O dxx
116 -2.810655 4 O dzz 114 -2.795805 4 O dyy
127 2.398963 5 C px 68 -2.309095 3 O s
Vector 440 Occ=0.000000D+00 E= 3.482677D+01
MO Center= 1.8D+00, 6.3D-01, 3.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.078913 5 C s 242 3.266533 9 C s
209 3.228041 8 C s 14 3.199319 1 C s
184 3.145230 7 C s 151 2.860162 6 C s
238 2.711355 9 C s 180 2.682738 7 C s
43 -2.492955 2 C s 267 2.170890 10 C s
Vector 441 Occ=0.000000D+00 E= 3.535027D+01
MO Center= -3.1D+00, 8.1D-01, -1.6D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.628066 1 C s 6 5.636440 1 C s
14 4.428055 1 C s 43 -4.204080 2 C s
2 -4.152988 1 C s 39 3.961290 2 C s
18 -2.541975 1 C dxx 21 -2.531155 1 C dyy
23 -2.529089 1 C dzz 24 -2.483107 1 C dxx
Vector 442 Occ=0.000000D+00 E= 3.582641D+01
MO Center= 1.5D+00, 9.2D-02, 2.2D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 7.026986 11 C s 184 -5.794819 7 C s
242 4.332726 9 C s 271 -4.266471 10 C s
180 -4.003668 7 C s 176 3.124159 7 C s
296 2.826081 11 C s 43 2.714354 2 C s
292 -2.713852 11 C s 14 -2.555547 1 C s
Vector 443 Occ=0.000000D+00 E= 3.588942D+01
MO Center= -2.0D+00, 1.0D+00, -3.2D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.610341 2 C s 10 -5.957910 1 C s
35 4.232283 2 C s 31 -4.170299 2 C s
53 -3.364701 2 C dxx 56 -3.306780 2 C dyy
58 -3.238251 2 C dzz 50 -2.565986 2 C dyy
52 -2.564440 2 C dzz 47 -2.529149 2 C dxx
Vector 444 Occ=0.000000D+00 E= 3.596695D+01
MO Center= 1.7D+00, 9.7D-01, 3.9D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.175004 6 C s 213 -5.383834 8 C s
217 4.867189 8 C s 242 4.499348 9 C s
151 3.631250 6 C s 209 -3.257400 8 C s
147 -3.149641 6 C s 160 -2.856928 6 C px
172 -2.729297 6 C dyy 205 2.687377 8 C s
Vector 445 Occ=0.000000D+00 E= 3.615004D+01
MO Center= 1.3D+00, -4.7D-01, 1.1D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.726162 8 C s 304 -5.329509 11 C s
188 4.782144 7 C s 184 -4.147306 7 C s
267 -3.932298 10 C s 271 -3.859239 10 C s
300 -3.763423 11 C s 296 -3.564726 11 C s
209 3.152011 8 C s 159 3.043936 6 C s
Vector 446 Occ=0.000000D+00 E= 3.630279D+01
MO Center= 1.2D+00, -4.7D-01, 1.2D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 5.027741 10 C s 300 -4.603584 11 C s
238 4.536430 9 C s 126 -4.237759 5 C s
151 -3.437673 6 C s 234 -2.814008 9 C s
285 -2.375935 10 C dxx 127 -2.314428 5 C px
217 2.316231 8 C s 292 2.256926 11 C s
Vector 447 Occ=0.000000D+00 E= 3.639373D+01
MO Center= 7.2D-01, 2.5D-01, 2.6D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.849140 5 C s 122 3.692819 5 C s
242 -3.260927 9 C s 267 3.221307 10 C s
180 -3.113819 7 C s 118 -3.069337 5 C s
140 -2.983929 5 C dxx 217 -2.717425 8 C s
300 -2.631948 11 C s 184 -2.614583 7 C s
Vector 448 Occ=0.000000D+00 E= 3.686567D+01
MO Center= 9.4D-01, 3.9D-01, 3.0D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.060228 5 C s 271 -5.782939 10 C s
155 -4.460945 6 C s 122 4.087278 5 C s
242 3.933925 9 C s 300 3.619794 11 C s
118 -3.071990 5 C s 151 -2.960238 6 C s
209 -2.969552 8 C s 238 2.949726 9 C s
Vector 449 Occ=0.000000D+00 E= 6.722876D+01
MO Center= 1.2D-01, -2.4D+00, -2.9D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 4.684357 12 O s 325 3.916692 12 O s
354 3.410742 13 O s 358 3.304828 13 O s
321 -3.189917 12 O s 217 2.837902 8 C s
350 -2.723935 13 O s 159 -2.077407 6 C s
320 1.996634 12 O s 343 -1.826717 12 O dxx
Vector 450 Occ=0.000000D+00 E= 6.769222D+01
MO Center= -1.5D+00, 1.5D+00, -1.1D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.288306 3 O s 64 4.997596 3 O s
60 -4.218004 3 O s 217 -2.652446 8 C s
59 2.623268 3 O s 82 -2.532368 3 O dxx
85 -2.497600 3 O dyy 72 -2.484424 3 O s
87 -2.494225 3 O dzz 76 -2.297174 3 O dxx
Vector 451 Occ=0.000000D+00 E= 6.810188D+01
MO Center= -4.1D-02, -2.6D+00, -1.5D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 -6.024309 13 O s 329 5.913052 12 O s
354 -3.804865 13 O s 325 3.347240 12 O s
350 3.276194 13 O s 321 -2.924596 12 O s
126 2.671342 5 C s 272 2.249337 10 C px
377 2.055975 13 O dzz 349 -2.026988 13 O s
Vector 452 Occ=0.000000D+00 E= 6.898387D+01
MO Center= -1.2D+00, 3.4D-01, 4.7D-01, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.817116 4 O s 93 5.081573 4 O s
89 -4.476856 4 O s 127 3.179143 5 C px
217 -3.192194 8 C s 111 -3.052814 4 O dxx
116 -2.953108 4 O dzz 114 -2.923713 4 O dyy
88 2.742760 4 O s 108 -2.496396 4 O dyy
center of mass
--------------
x = 0.03196394 y = -0.05180034 z = -0.01138518
moments of inertia (a.u.)
------------------
1820.565100426316 266.957260442817 -218.035927451407
266.957260442817 2325.860384524111 -39.090434161461
-218.035927451407 -39.090434161461 3819.204058368990
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -47.000000 -47.000000 94.000000
1 1 0 0 -0.655359 -0.271328 -0.271328 -0.112703
1 0 1 0 1.580798 0.678244 0.678244 0.224311
1 0 0 1 0.870042 0.145695 0.145695 0.578652
2 2 0 0 -42.558641 -629.678170 -629.678170 1216.797699
2 1 1 0 3.075708 68.080238 68.080238 -133.084768
2 1 0 1 -0.348792 -57.442922 -57.442922 114.537052
2 0 2 0 -65.362855 -466.449479 -466.449479 867.536104
2 0 1 1 1.744739 -11.972362 -11.972362 25.689464
2 0 0 2 -58.177749 -72.556598 -72.556598 86.935446
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 21
No. of electrons : 94
Alpha electrons : 47
Beta electrons : 47
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: 457
number of shells: 191
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-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.
--- ---------- --------- --------- ---------
C 0.70 49 20.0 434
O 0.60 49 18.0 434
H 0.35 45 21.0 434
Grid pruning is: on
Number of quadrature shells: 997
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=pbe0 formula=C9H8O4 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -6.545554 1.442312 -0.282258 0.000073 0.000076 -0.000046
2 C -3.829912 2.045935 -0.752327 -0.000039 -0.000156 0.000148
3 O -3.004363 3.482241 -2.273066 0.000039 0.000012 -0.000064
4 O -2.320815 0.654775 0.861431 -0.000014 0.000106 -0.000049
5 C 0.297025 0.879574 0.672348 -0.000182 0.000011 -0.000084
6 C 1.419678 3.205978 1.074663 0.000022 0.000039 0.000040
7 C 4.025932 3.407821 0.993189 0.000000 0.000056 0.000016
8 C 5.498762 1.289626 0.512862 0.000069 0.000005 0.000006
9 C 4.351654 -1.022440 0.123218 0.000078 -0.000037 0.000050
10 C 1.730218 -1.281396 0.201434 0.000106 -0.000088 -0.000036
11 C 0.717339 -3.898548 -0.220560 -0.000037 -0.000021 -0.000013
12 O 2.041751 -5.589193 -0.943179 -0.000049 0.000040 -0.000065
13 O -1.729305 -4.306618 0.279836 0.000060 -0.000020 0.000088
14 H -6.987098 1.628722 1.720926 -0.000010 0.000007 0.000002
15 H -6.923031 -0.512148 -0.825616 -0.000016 -0.000005 -0.000004
16 H -7.720784 2.700163 -1.398168 -0.000005 -0.000024 0.000017
17 H 0.249348 4.841521 1.430043 -0.000014 -0.000005 0.000019
18 H 4.904025 5.229130 1.305279 -0.000009 -0.000010 0.000000
19 H 7.536839 1.444103 0.447908 -0.000017 -0.000001 0.000002
20 H 5.444219 -2.708421 -0.255544 -0.000028 0.000011 0.000006
21 H -2.505232 -2.741563 0.818228 -0.000028 0.000005 -0.000032
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.07 | 104.38 |
----------------------------------------
| WALL | 0.07 | 104.56 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 5 -648.17880503 -1.0D-06 0.00011 0.00003 0.00208 0.00734 4847.2
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 1.49300 -0.00006
2 Stretch 1 14 1.08996 0.00001
3 Stretch 1 15 1.09191 0.00001
4 Stretch 1 16 1.08560 -0.00002
5 Stretch 2 3 1.19002 0.00006
6 Stretch 2 4 1.38164 -0.00011
7 Stretch 4 5 1.39400 -0.00003
8 Stretch 5 6 1.38341 0.00006
9 Stretch 5 10 1.39462 0.00010
10 Stretch 6 7 1.38397 0.00003
11 Stretch 6 17 1.08074 0.00001
12 Stretch 7 8 1.38869 0.00007
13 Stretch 7 18 1.08263 -0.00001
14 Stretch 8 9 1.38128 0.00005
15 Stretch 8 19 1.08214 -0.00002
16 Stretch 9 10 1.39457 0.00006
17 Stretch 9 20 1.08187 -0.00002
18 Stretch 10 11 1.50173 0.00002
19 Stretch 11 12 1.19909 -0.00004
20 Stretch 11 13 1.33904 -0.00002
21 Stretch 13 21 0.96730 0.00001
22 Bend 1 2 3 127.06111 -0.00001
23 Bend 1 2 4 109.83801 0.00004
24 Bend 2 1 14 110.42699 0.00000
25 Bend 2 1 15 109.56418 0.00001
26 Bend 2 1 16 109.24414 0.00001
27 Bend 2 4 5 118.98334 -0.00003
28 Bend 3 2 4 123.09977 -0.00003
29 Bend 4 5 6 119.44907 -0.00002
30 Bend 4 5 10 118.89951 0.00004
31 Bend 5 6 7 119.46087 0.00001
32 Bend 5 6 17 119.56092 -0.00001
33 Bend 5 10 9 117.75376 -0.00001
34 Bend 5 10 11 126.06235 -0.00003
35 Bend 6 5 10 121.57689 -0.00002
36 Bend 6 7 8 120.17872 0.00001
37 Bend 6 7 18 119.45011 -0.00001
38 Bend 7 6 17 120.97561 -0.00000
39 Bend 7 8 9 119.71172 0.00000
40 Bend 7 8 19 120.27765 -0.00000
41 Bend 8 7 18 120.37115 -0.00000
42 Bend 8 9 10 121.31561 -0.00000
43 Bend 8 9 20 121.55175 0.00001
44 Bend 9 8 19 120.01045 -0.00000
45 Bend 9 10 11 116.18284 0.00004
46 Bend 10 9 20 117.13264 -0.00001
47 Bend 10 11 12 121.79558 0.00000
48 Bend 10 11 13 117.67254 0.00001
49 Bend 11 13 21 109.30538 0.00002
50 Bend 12 11 13 120.52254 -0.00001
51 Bend 14 1 15 107.61441 -0.00000
52 Bend 14 1 16 110.53156 -0.00001
53 Bend 15 1 16 109.43446 -0.00001
54 Torsion 1 2 4 5 177.91804 0.00004
55 Torsion 2 4 5 6 61.02056 0.00005
56 Torsion 2 4 5 10 -122.06845 0.00004
57 Torsion 3 2 1 14 -128.76562 0.00000
58 Torsion 3 2 1 15 112.87141 0.00000
59 Torsion 3 2 1 16 -7.00145 -0.00000
60 Torsion 3 2 4 5 -1.72448 0.00004
61 Torsion 4 2 1 14 51.60965 0.00000
62 Torsion 4 2 1 15 -66.75332 0.00000
63 Torsion 4 2 1 16 173.37382 0.00000
64 Torsion 4 5 6 7 177.26710 -0.00000
65 Torsion 4 5 6 17 -3.31353 0.00000
66 Torsion 4 5 10 9 -177.44495 0.00000
67 Torsion 4 5 10 11 2.16672 0.00000
68 Torsion 5 6 7 8 -0.04255 -0.00000
69 Torsion 5 6 7 18 179.90810 -0.00000
70 Torsion 5 10 9 8 0.37895 -0.00000
71 Torsion 5 10 9 20 -179.61063 -0.00000
72 Torsion 5 10 11 12 169.91618 -0.00003
73 Torsion 5 10 11 13 -11.19038 -0.00003
74 Torsion 6 5 10 9 -0.60239 -0.00000
75 Torsion 6 5 10 11 179.00928 -0.00000
76 Torsion 6 7 8 9 -0.17408 -0.00000
77 Torsion 6 7 8 19 179.98128 0.00000
78 Torsion 7 6 5 10 0.44152 0.00000
79 Torsion 7 8 9 10 -0.00016 0.00000
80 Torsion 7 8 9 20 179.98896 0.00000
81 Torsion 8 7 6 17 -179.45348 -0.00000
82 Torsion 8 9 10 11 -179.27124 0.00000
83 Torsion 9 8 7 18 179.87574 -0.00000
84 Torsion 9 10 11 12 -10.46677 -0.00003
85 Torsion 9 10 11 13 168.42667 -0.00004
86 Torsion 10 5 6 17 179.86088 0.00001
87 Torsion 10 9 8 19 179.84490 0.00000
88 Torsion 10 11 13 21 1.74436 0.00002
89 Torsion 11 10 9 20 0.73918 0.00000
90 Torsion 12 11 13 21 -179.34743 0.00001
91 Torsion 17 6 7 18 0.49716 -0.00000
92 Torsion 18 7 8 19 0.03109 -0.00000
93 Torsion 19 8 9 20 -0.16598 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=pbe0 formula=C9H8O4 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 : 21
No. of electrons : 94
Alpha electrons : 47
Beta electrons : 47
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: 457
number of shells: 191
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-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.
--- ---------- --------- --------- ---------
C 0.70 49 20.0 434
O 0.60 49 18.0 434
H 0.35 45 21.0 434
Grid pruning is: on
Number of quadrature shells: 997
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 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.65026E-07
Largest S eigenvalue : 7.85708E-06
!! The overlap matrix has 5 vectors deemed linearly dependent with
eigenvalues:
4.65D-07 1.34D-06 3.50D-06 5.67D-06 7.86D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe0 formula=C9H8O4 charge=0 mult=1
Time after variat. SCF: 4854.2
Time prior to 1st pass: 4854.3
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.08 62083302
Stack Space remaining (MW): 62.26 62256188
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -648.1787613766 -1.43D+03 5.11D-05 2.44D-04 4914.2
d= 0,ls=0.0,diis 2 -648.1788055434 -4.42D-05 6.92D-06 4.67D-06 4972.4
d= 0,ls=0.0,diis 3 -648.1788061369 -5.94D-07 2.98D-06 2.53D-06 5029.6
Total DFT energy = -648.178806136877
One electron energy = -2430.846463661505
Coulomb energy = 1088.214695969127
Exchange-Corr. energy = -85.539696040028
Nuclear repulsion energy = 779.992657595530
Numeric. integr. density = 93.999993783165
Total iterative time = 175.3s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.930175D+01
MO Center= -1.2D+00, 3.5D-01, 4.6D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.552835 4 O s 89 0.464187 4 O s
97 0.040694 4 O s
Vector 2 Occ=2.000000D+00 E=-1.925371D+01
MO Center= -9.2D-01, -2.3D+00, 1.5D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
349 0.552775 13 O s 350 0.464452 13 O s
358 0.031715 13 O s
Vector 3 Occ=2.000000D+00 E=-1.923230D+01
MO Center= -1.6D+00, 1.9D+00, -1.2D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.552749 3 O s 60 0.464516 3 O s
68 0.034441 3 O s
Vector 4 Occ=2.000000D+00 E=-1.919352D+01
MO Center= 1.1D+00, -3.0D+00, -4.9D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
320 0.552751 12 O s 321 0.464529 12 O s
329 0.034650 12 O s
Vector 5 Occ=2.000000D+00 E=-1.039217D+01
MO Center= -2.0D+00, 1.1D+00, -4.0D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565175 2 C s 31 0.455136 2 C s
39 0.078479 2 C s
Vector 6 Occ=2.000000D+00 E=-1.036355D+01
MO Center= 3.8D-01, -2.1D+00, -1.2D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
291 0.565209 11 C s 292 0.455026 11 C s
300 0.054858 11 C s 296 0.026045 11 C s
Vector 7 Occ=2.000000D+00 E=-1.032503D+01
MO Center= 1.6D-01, 4.7D-01, 3.6D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.565221 5 C s 118 0.454650 5 C s
126 0.047368 5 C s 122 0.029943 5 C s
Vector 8 Occ=2.000000D+00 E=-1.026786D+01
MO Center= 9.2D-01, -6.8D-01, 1.1D-01, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 0.565025 10 C s 263 0.454573 10 C s
271 0.037009 10 C s 267 0.032196 10 C s
Vector 9 Occ=2.000000D+00 E=-1.025997D+01
MO Center= -3.5D+00, 7.6D-01, -1.5D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565091 1 C s 2 0.455008 1 C s
10 0.055568 1 C s 14 0.031730 1 C s
6 0.027896 1 C s 43 -0.027525 2 C s
Vector 10 Occ=2.000000D+00 E=-1.025746D+01
MO Center= 2.1D+00, 1.8D+00, 5.2D-01, r^2= 8.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.556767 7 C s 176 0.448179 7 C s
146 0.094064 6 C s 147 0.075752 6 C s
184 0.041122 7 C s 180 0.031101 7 C s
Vector 11 Occ=2.000000D+00 E=-1.025545D+01
MO Center= 7.9D-01, 1.7D+00, 5.7D-01, r^2= 8.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.557194 6 C s 147 0.448393 6 C s
175 -0.094041 7 C s 176 -0.075653 7 C s
151 0.033991 6 C s 155 0.033571 6 C s
Vector 12 Occ=2.000000D+00 E=-1.025231D+01
MO Center= 2.3D+00, -5.3D-01, 6.8D-02, r^2= 5.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 0.561572 9 C s 234 0.451943 9 C s
204 0.061823 8 C s 205 0.049828 8 C s
238 0.033222 9 C s 242 0.031510 9 C s
Vector 13 Occ=2.000000D+00 E=-1.024923D+01
MO Center= 2.9D+00, 6.7D-01, 2.7D-01, r^2= 5.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 0.561260 8 C s 205 0.451751 8 C s
233 -0.062045 9 C s 234 -0.049864 9 C s
213 0.039437 8 C s 209 0.032719 8 C s
Vector 14 Occ=2.000000D+00 E=-1.182895D+00
MO Center= -1.3D+00, 7.2D-01, -3.5D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.418260 4 O s 97 0.255053 4 O s
64 0.230296 3 O s 35 0.197052 2 C s
68 0.147575 3 O s 89 -0.140004 4 O s
122 0.093312 5 C s 88 -0.090669 4 O s
31 -0.086192 2 C s 39 0.084997 2 C s
Vector 15 Occ=2.000000D+00 E=-1.141431D+00
MO Center= -2.6D-01, -2.1D+00, -5.1D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
354 0.407067 13 O s 325 0.242878 12 O s
358 0.241500 13 O s 296 0.221958 11 C s
350 -0.136529 13 O s 329 0.128752 12 O s
292 -0.095630 11 C s 349 -0.088522 13 O s
321 -0.082524 12 O s 64 -0.080790 3 O s
Vector 16 Occ=2.000000D+00 E=-1.097768D+00
MO Center= -1.5D+00, 1.2D+00, -5.6D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.416170 3 O s 93 -0.298017 4 O s
68 0.248461 3 O s 97 -0.197608 4 O s
60 -0.142092 3 O s 35 0.126081 2 C s
89 0.099460 4 O s 38 -0.093614 2 C pz
59 -0.092276 3 O s 37 0.087249 2 C py
Vector 17 Occ=2.000000D+00 E=-1.055999D+00
MO Center= 3.2D-01, -2.5D+00, -2.0D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 0.408644 12 O s 354 -0.315888 13 O s
329 0.281553 12 O s 358 -0.194068 13 O s
321 -0.140306 12 O s 297 0.111996 11 C px
350 0.105710 13 O s 296 0.098092 11 C s
320 -0.091027 12 O s 293 0.089366 11 C px
Vector 18 Occ=2.000000D+00 E=-9.176232D-01
MO Center= 1.3D+00, 4.9D-01, 2.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.215123 10 C s 122 0.213330 5 C s
238 0.200480 9 C s 151 0.196672 6 C s
180 0.197384 7 C s 209 0.183032 8 C s
93 -0.080401 4 O s 263 -0.080456 10 C s
271 0.078225 10 C s 118 -0.077430 5 C s
Vector 19 Occ=2.000000D+00 E=-8.319669D-01
MO Center= -9.6D-01, 7.0D-01, 7.8D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.270939 1 C s 35 0.201455 2 C s
209 0.181114 8 C s 122 -0.167533 5 C s
180 0.149305 7 C s 94 -0.126160 4 O px
68 -0.106967 3 O s 64 -0.104171 3 O s
238 0.104623 9 C s 2 -0.098509 1 C s
Vector 20 Occ=2.000000D+00 E=-8.128152D-01
MO Center= 1.1D+00, 3.5D-01, 2.6D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.278400 10 C s 151 -0.246251 6 C s
180 -0.223645 7 C s 238 0.200589 9 C s
263 -0.102107 10 C s 124 -0.088936 5 C py
147 0.088832 6 C s 6 0.086684 1 C s
296 0.085731 11 C s 176 0.084754 7 C s
Vector 21 Occ=2.000000D+00 E=-7.857115D-01
MO Center= -2.8D-01, 6.7D-01, 1.1D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.268256 1 C s 209 -0.233214 8 C s
122 0.190962 5 C s 151 0.173163 6 C s
238 -0.157307 9 C s 93 -0.111468 4 O s
2 -0.099421 1 C s 36 -0.090982 2 C px
205 0.085531 8 C s 10 0.080360 1 C s
Vector 22 Occ=2.000000D+00 E=-6.974304D-01
MO Center= -3.6D-01, 3.6D-01, 1.7D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.187820 4 O px 209 0.184099 8 C s
6 0.157631 1 C s 98 0.145768 4 O px
35 -0.143267 2 C s 296 -0.126854 11 C s
90 0.125211 4 O px 151 -0.121731 6 C s
267 -0.119243 10 C s 122 0.116846 5 C s
Vector 23 Occ=2.000000D+00 E=-6.807263D-01
MO Center= 1.2D+00, 2.5D-01, 2.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.240016 7 C s 238 -0.219078 9 C s
296 0.184564 11 C s 151 -0.154048 6 C s
124 -0.118483 5 C py 211 0.113087 8 C py
267 0.108494 10 C s 354 -0.104754 13 O s
268 -0.097805 10 C px 419 0.088678 18 H s
Vector 24 Occ=2.000000D+00 E=-6.449657D-01
MO Center= -3.3D-01, -1.5D+00, 1.6D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
355 0.246320 13 O px 296 0.207612 11 C s
351 0.164950 13 O px 359 0.158236 13 O px
449 -0.155646 21 H s 297 -0.130906 11 C px
325 -0.130695 12 O s 448 -0.127046 21 H s
356 -0.115066 13 O py 329 -0.109267 12 O s
Vector 25 Occ=2.000000D+00 E=-6.246841D-01
MO Center= 5.9D-01, 2.7D-01, 2.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.175588 5 C s 238 -0.149979 9 C s
269 0.146687 10 C py 35 0.142672 2 C s
123 0.127606 5 C px 151 -0.121846 6 C s
439 -0.103404 20 H s 265 0.100003 10 C py
242 -0.098329 9 C s 409 -0.097102 17 H s
Vector 26 Occ=2.000000D+00 E=-5.735022D-01
MO Center= 9.3D-01, -6.6D-02, 1.6D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.151039 8 C s 429 0.124269 19 H s
298 0.122407 11 C py 238 -0.120772 9 C s
93 -0.115484 4 O s 152 -0.115668 6 C px
356 0.108368 13 O py 296 0.106711 11 C s
180 -0.105982 7 C s 269 -0.105937 10 C py
Vector 27 Occ=2.000000D+00 E=-5.451907D-01
MO Center= -1.9D+00, 9.6D-01, -2.9D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.221271 2 C s 36 -0.165251 2 C px
68 -0.162070 3 O s 65 -0.160168 3 O px
7 0.152275 1 C px 14 -0.142469 1 C s
64 -0.137706 3 O s 69 -0.121155 3 O px
44 -0.113967 2 C px 32 -0.110405 2 C px
Vector 28 Occ=2.000000D+00 E=-5.428088D-01
MO Center= -3.8D-01, 8.2D-01, -1.3D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.190851 3 O s 68 0.168817 3 O s
94 -0.139973 4 O px 35 -0.137360 2 C s
67 -0.127305 3 O pz 95 -0.125104 4 O py
99 -0.118412 4 O py 98 -0.115910 4 O px
66 0.109293 3 O py 97 0.108616 4 O s
Vector 29 Occ=2.000000D+00 E=-5.364869D-01
MO Center= -7.5D-01, 6.0D-01, 5.4D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.199405 4 O pz 100 0.183005 4 O pz
92 0.134384 4 O pz 37 0.115921 2 C py
304 0.112747 11 C s 14 -0.111389 1 C s
66 0.101210 3 O py 38 0.093719 2 C pz
272 0.093005 10 C px 188 -0.091032 7 C s
Vector 30 Occ=2.000000D+00 E=-5.116901D-01
MO Center= 9.6D-01, 7.6D-01, 1.6D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.160665 7 C py 210 0.143143 8 C px
419 0.130421 18 H s 296 -0.121047 11 C s
178 0.110636 7 C py 429 0.103219 19 H s
269 0.100182 10 C py 124 -0.099242 5 C py
206 0.099469 8 C px 66 0.095690 3 O py
Vector 31 Occ=2.000000D+00 E=-4.974460D-01
MO Center= -7.1D-01, 6.6D-01, -1.3D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.160382 3 O pz 37 0.132078 2 C py
71 0.117429 3 O pz 181 -0.110232 7 C px
63 0.109512 3 O pz 379 0.104271 14 H s
211 -0.102451 8 C py 240 0.099759 9 C py
68 -0.099016 3 O s 9 0.096914 1 C pz
Vector 32 Occ=2.000000D+00 E=-4.763803D-01
MO Center= 4.2D-02, -1.7D+00, -1.3D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
299 0.223959 11 C pz 357 0.189776 13 O pz
361 0.161459 13 O pz 295 0.144460 11 C pz
353 0.126408 13 O pz 328 0.121649 12 O pz
327 -0.118167 12 O py 303 0.113583 11 C pz
332 0.105025 12 O pz 270 0.098975 10 C pz
Vector 33 Occ=2.000000D+00 E=-4.720075D-01
MO Center= 9.1D-01, -1.3D-01, 1.2D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.155228 6 C py 409 0.138603 17 H s
439 -0.138649 20 H s 240 0.121839 9 C py
239 -0.113183 9 C px 408 0.107904 17 H s
149 0.106779 6 C py 267 0.104563 10 C s
438 -0.104094 20 H s 122 -0.101255 5 C s
Vector 34 Occ=2.000000D+00 E=-4.644927D-01
MO Center= 6.4D-01, -1.4D+00, -1.4D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 0.213539 12 O s 325 0.188233 12 O s
327 -0.184162 12 O py 297 -0.134849 11 C px
323 -0.129809 12 O py 331 -0.125826 12 O py
326 0.120030 12 O px 328 -0.117129 12 O pz
298 0.113465 11 C py 239 -0.099441 9 C px
Vector 35 Occ=2.000000D+00 E=-4.569994D-01
MO Center= -2.1D+00, 4.7D-01, -3.0D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.175891 1 C py 399 0.149238 16 H s
96 -0.137043 4 O pz 68 0.134895 3 O s
66 0.127695 3 O py 389 -0.124230 15 H s
4 0.121725 1 C py 67 -0.121407 3 O pz
14 0.114477 1 C s 100 -0.114553 4 O pz
Vector 36 Occ=2.000000D+00 E=-4.481757D-01
MO Center= -1.7D+00, 7.6D-01, -5.9D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
399 0.184058 16 H s 7 -0.164228 1 C px
94 -0.141144 4 O px 9 -0.138103 1 C pz
398 0.127879 16 H s 98 -0.127182 4 O px
210 0.118551 8 C px 123 0.117356 5 C px
3 -0.112169 1 C px 93 0.108503 4 O s
Vector 37 Occ=2.000000D+00 E=-4.339794D-01
MO Center= -1.4D+00, 5.9D-01, 8.3D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.182410 4 O py 99 0.179216 4 O py
128 -0.156699 5 C py 379 -0.153165 14 H s
389 0.149172 15 H s 9 -0.148278 1 C pz
8 -0.125582 1 C py 91 0.123751 4 O py
66 0.108618 3 O py 211 -0.108594 8 C py
Vector 38 Occ=2.000000D+00 E=-4.286429D-01
MO Center= 6.0D-01, -4.3D-01, 2.1D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
356 0.221296 13 O py 358 -0.164172 13 O s
360 0.164477 13 O py 352 0.151101 13 O py
354 -0.138144 13 O s 181 0.130958 7 C px
419 0.122856 18 H s 152 -0.121705 6 C px
449 0.120305 21 H s 329 -0.109679 12 O s
Vector 39 Occ=2.000000D+00 E=-4.081486D-01
MO Center= 1.3D-01, 6.2D-01, -6.6D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.150670 3 O pz 183 -0.124392 7 C pz
71 0.117830 3 O pz 125 -0.118188 5 C pz
66 0.115461 3 O py 154 -0.115137 6 C pz
241 -0.113203 9 C pz 70 0.104604 3 O py
63 0.101556 3 O pz 37 0.099739 2 C py
Vector 40 Occ=2.000000D+00 E=-3.976236D-01
MO Center= 1.3D+00, 5.5D-01, 1.5D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.143877 7 C py 240 0.132169 9 C py
212 -0.116247 8 C pz 439 -0.115737 20 H s
211 -0.103744 8 C py 186 0.098297 7 C py
178 0.097176 7 C py 66 -0.090731 3 O py
124 0.090578 5 C py 236 0.089267 9 C py
Vector 41 Occ=2.000000D+00 E=-3.882957D-01
MO Center= 9.0D-01, -4.2D-02, 1.6D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
356 0.162342 13 O py 268 0.147046 10 C px
210 0.143621 8 C px 239 -0.142543 9 C px
360 0.127060 13 O py 429 0.122075 19 H s
352 0.110341 13 O py 152 0.109574 6 C px
181 -0.108571 7 C px 96 -0.107546 4 O pz
Vector 42 Occ=2.000000D+00 E=-3.632403D-01
MO Center= -1.3D-01, 2.6D-01, -2.4D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 0.224445 5 C py 95 -0.201148 4 O py
99 -0.200375 4 O py 91 -0.136436 4 O py
96 -0.135310 4 O pz 100 -0.135807 4 O pz
66 0.133548 3 O py 67 0.126288 3 O pz
356 -0.125296 13 O py 70 0.118295 3 O py
Vector 43 Occ=2.000000D+00 E=-3.393939D-01
MO Center= 6.5D-02, -2.2D+00, -9.4D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
357 0.305141 13 O pz 361 0.279792 13 O pz
328 -0.260499 12 O pz 332 -0.220211 12 O pz
353 0.203465 13 O pz 324 -0.173419 12 O pz
355 0.079672 13 O px 299 -0.078878 11 C pz
359 0.073946 13 O px 101 -0.072930 4 O s
Vector 44 Occ=2.000000D+00 E=-3.296500D-01
MO Center= -1.6D+00, 1.4D+00, -7.8D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.359197 3 O px 69 0.322511 3 O px
61 0.243307 3 O px 14 0.217757 1 C s
43 -0.165163 2 C s 44 0.145519 2 C px
95 -0.125441 4 O py 99 -0.115424 4 O py
67 0.114049 3 O pz 71 0.105785 3 O pz
Vector 45 Occ=2.000000D+00 E=-3.006896D-01
MO Center= 8.9D-01, -2.3D+00, -2.9D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
326 0.289961 12 O px 330 0.258313 12 O px
327 0.240281 12 O py 331 0.219468 12 O py
322 0.197318 12 O px 323 0.162665 12 O py
304 -0.124161 11 C s 355 0.124556 13 O px
269 0.122464 10 C py 300 -0.110849 11 C s
Vector 46 Occ=2.000000D+00 E=-2.908803D-01
MO Center= 1.3D+00, -4.9D-02, 1.5D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
270 0.222997 10 C pz 183 -0.198655 7 C pz
274 0.172320 10 C pz 187 -0.161647 7 C pz
154 -0.141859 6 C pz 241 0.142533 9 C pz
266 0.139128 10 C pz 328 -0.129333 12 O pz
179 -0.125223 7 C pz 327 0.120865 12 O py
Vector 47 Occ=2.000000D+00 E=-2.857374D-01
MO Center= 1.3D+00, 5.6D-01, 3.0D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.221241 5 C pz 212 -0.218730 8 C pz
129 0.188772 5 C pz 216 -0.181271 8 C pz
154 0.170675 6 C pz 241 -0.164177 9 C pz
158 0.139300 6 C pz 121 0.138379 5 C pz
208 -0.137884 8 C pz 245 -0.129157 9 C pz
Vector 48 Occ=0.000000D+00 E=-6.086568D-02
MO Center= 1.1D+00, -2.4D-01, 1.4D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 0.449237 10 C pz 133 -0.341030 5 C pz
187 0.270457 7 C pz 191 0.262137 7 C pz
274 0.244201 10 C pz 131 -0.230555 5 C px
43 -0.227888 2 C s 249 -0.225297 9 C pz
303 0.209508 11 C pz 183 0.201936 7 C pz
Vector 49 Occ=0.000000D+00 E=-3.537713D-02
MO Center= 3.2D-01, 8.0D-01, 7.0D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.664768 2 C s 14 -0.599341 1 C s
162 -0.458789 6 C pz 133 0.362493 5 C pz
131 0.358316 5 C px 217 0.336674 8 C s
160 -0.324413 6 C px 188 0.309228 7 C s
249 -0.281837 9 C pz 41 -0.280332 2 C py
Vector 50 Occ=0.000000D+00 E=-1.642850D-02
MO Center= -9.7D-01, 9.4D-01, 3.1D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.027460 1 C s 381 -0.726143 14 H s
411 -0.693858 17 H s 217 0.532119 8 C s
131 0.491577 5 C px 160 -0.404484 6 C px
44 0.397510 2 C px 391 0.336550 15 H s
161 0.326003 6 C py 42 0.321325 2 C pz
Vector 51 Occ=0.000000D+00 E=-1.081098D-02
MO Center= -2.8D+00, 7.9D-01, 4.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.630990 1 C s 217 1.284396 8 C s
43 -1.217408 2 C s 381 -1.213944 14 H s
411 -1.154476 17 H s 391 -1.042469 15 H s
160 -0.930548 6 C px 401 -0.630457 16 H s
246 0.569574 9 C s 190 0.513273 7 C py
Vector 52 Occ=0.000000D+00 E= 1.352759D-03
MO Center= 2.3D+00, 2.1D+00, 5.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.091131 1 C s 43 -2.475044 2 C s
421 2.447400 18 H s 217 -2.234384 8 C s
190 -1.796262 7 C py 431 1.802481 19 H s
131 -1.481268 5 C px 188 -1.187141 7 C s
160 1.037548 6 C px 277 -0.955863 10 C py
Vector 53 Occ=0.000000D+00 E= 1.717586D-02
MO Center= 1.4D+00, 9.7D-01, 5.2D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
411 3.429482 17 H s 217 2.807083 8 C s
431 -2.686285 19 H s 161 -2.235999 6 C py
159 -2.207407 6 C s 218 1.925778 8 C px
441 -1.896455 20 H s 189 -1.830399 7 C px
248 -1.647797 9 C py 421 1.106065 18 H s
Vector 54 Occ=0.000000D+00 E= 2.554144D-02
MO Center= -2.3D+00, 6.9D-01, 3.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.236804 1 C s 43 -4.456663 2 C s
401 -2.747557 16 H s 451 1.885849 21 H s
411 1.846870 17 H s 131 -1.751528 5 C px
160 1.586963 6 C px 248 1.369839 9 C py
161 -1.256422 6 C py 421 -1.261596 18 H s
Vector 55 Occ=0.000000D+00 E= 3.268823D-02
MO Center= -2.0D+00, 4.8D-01, 1.4D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.848867 1 C s 43 -4.836017 2 C s
381 -3.170178 14 H s 44 2.417120 2 C px
431 -2.103273 19 H s 15 1.818780 1 C px
411 1.822059 17 H s 160 1.685587 6 C px
218 1.669551 8 C px 391 1.569216 15 H s
Vector 56 Occ=0.000000D+00 E= 3.360458D-02
MO Center= 2.8D-01, 8.5D-01, 2.2D-01, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
421 -4.398464 18 H s 14 4.191419 1 C s
43 -3.381143 2 C s 190 3.370245 7 C py
411 2.825982 17 H s 441 2.830419 20 H s
161 -2.199561 6 C py 248 2.209950 9 C py
277 -1.512076 10 C py 401 1.501440 16 H s
Vector 57 Occ=0.000000D+00 E= 4.346928D-02
MO Center= 5.0D-01, -5.5D-01, 9.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 1.574590 15 H s 401 -1.249921 16 H s
14 -1.123509 1 C s 451 -0.898732 21 H s
431 0.889785 19 H s 220 0.792155 8 C pz
133 -0.776142 5 C pz 191 -0.778146 7 C pz
421 -0.684635 18 H s 162 0.676776 6 C pz
Vector 58 Occ=0.000000D+00 E= 4.658102D-02
MO Center= -4.5D-01, 3.3D-01, 2.6D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.661133 1 C s 43 -5.127350 2 C s
391 -2.159160 15 H s 44 2.145906 2 C px
401 2.153172 16 H s 188 -2.053421 7 C s
441 -1.976510 20 H s 421 1.820796 18 H s
411 -1.764329 17 H s 15 1.590640 1 C px
Vector 59 Occ=0.000000D+00 E= 5.075398D-02
MO Center= 4.1D-01, 8.4D-03, 1.1D-01, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.832826 1 C s 43 -7.804051 2 C s
218 -4.384780 8 C px 431 4.315211 19 H s
441 -4.181883 20 H s 217 4.099946 8 C s
159 -3.886949 6 C s 44 3.860380 2 C px
247 3.167906 9 C px 15 2.994803 1 C px
Vector 60 Occ=0.000000D+00 E= 5.763208D-02
MO Center= 2.2D-01, 7.2D-01, -4.1D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.635730 1 C s 44 4.161747 2 C px
217 -3.428795 8 C s 160 2.799351 6 C px
431 -2.784728 19 H s 421 2.698511 18 H s
441 2.694487 20 H s 159 2.599167 6 C s
190 -2.562428 7 C py 381 2.391767 14 H s
Vector 61 Occ=0.000000D+00 E= 6.261821D-02
MO Center= -5.6D-01, 1.4D-01, 7.8D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 4.300835 5 C px 451 2.727075 21 H s
391 -2.712056 15 H s 14 2.306328 1 C s
411 -2.081495 17 H s 401 2.051499 16 H s
101 1.811511 4 O s 160 -1.586197 6 C px
161 1.559166 6 C py 132 -1.291970 5 C py
Vector 62 Occ=0.000000D+00 E= 7.120053D-02
MO Center= -1.3D-02, 8.3D-01, -6.7D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
411 3.217253 17 H s 160 2.805766 6 C px
421 -2.705467 18 H s 431 2.232538 19 H s
188 -2.213279 7 C s 304 1.805592 11 C s
381 -1.692211 14 H s 190 1.645758 7 C py
247 1.538061 9 C px 159 -1.498200 6 C s
Vector 63 Occ=0.000000D+00 E= 8.030947D-02
MO Center= -6.0D-01, -7.3D-01, 9.0D-02, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.601381 2 C s 14 -7.050413 1 C s
131 4.967186 5 C px 217 4.645741 8 C s
441 -4.424124 20 H s 160 -3.816847 6 C px
188 3.485320 7 C s 248 -3.182184 9 C py
159 -3.139176 6 C s 15 -3.072021 1 C px
Vector 64 Occ=0.000000D+00 E= 8.416597D-02
MO Center= 3.9D-01, 1.8D-01, -1.8D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 3.158088 10 C pz 133 -2.523381 5 C pz
14 -2.152498 1 C s 411 1.862547 17 H s
304 -1.809123 11 C s 307 -1.791048 11 C pz
188 1.677544 7 C s 249 -1.663978 9 C pz
131 -1.639033 5 C px 45 -1.523804 2 C py
Vector 65 Occ=0.000000D+00 E= 9.306791D-02
MO Center= -1.8D+00, 4.6D-01, 2.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 6.165553 7 C s 217 5.272467 8 C s
304 -5.016253 11 C s 17 3.626945 1 C pz
381 -3.632942 14 H s 160 -3.432610 6 C px
44 -3.233165 2 C px 130 -2.975664 5 C s
277 -2.787960 10 C py 189 -2.108191 7 C px
Vector 66 Occ=0.000000D+00 E= 9.440048D-02
MO Center= -7.3D-01, 7.7D-01, -4.7D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.703943 1 C s 44 3.690696 2 C px
131 2.934588 5 C px 46 2.398604 2 C pz
421 2.399927 18 H s 190 -2.333863 7 C py
278 -2.190695 10 C pz 133 2.178863 5 C pz
16 2.022351 1 C py 411 -1.913074 17 H s
Vector 67 Occ=0.000000D+00 E= 1.006812D-01
MO Center= -1.3D+00, 9.9D-02, -3.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.366195 2 C s 304 15.322221 11 C s
188 -10.834088 7 C s 14 -9.989501 1 C s
159 -6.850386 6 C s 277 6.633710 10 C py
219 6.461310 8 C py 247 5.355918 9 C px
190 5.182113 7 C py 15 -4.801115 1 C px
Vector 68 Occ=0.000000D+00 E= 1.047113D-01
MO Center= 1.6D+00, 1.1D+00, 3.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 8.864816 8 C s 131 6.131230 5 C px
190 5.458930 7 C py 159 -4.658971 6 C s
160 -4.334776 6 C px 14 3.965853 1 C s
421 -3.863150 18 H s 219 3.513399 8 C py
304 3.499150 11 C s 44 3.247286 2 C px
Vector 69 Occ=0.000000D+00 E= 1.079442D-01
MO Center= -4.6D-01, 7.4D-01, 3.3D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.826290 6 C s 217 -10.748637 8 C s
189 6.600857 7 C px 131 -5.286829 5 C px
161 4.955602 6 C py 275 4.856117 10 C s
130 4.623762 5 C s 411 -4.483280 17 H s
190 -4.338118 7 C py 43 3.794617 2 C s
Vector 70 Occ=0.000000D+00 E= 1.164336D-01
MO Center= -2.9D-01, 6.2D-01, 2.7D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.636006 1 C s 217 17.313956 8 C s
188 14.040420 7 C s 304 -12.971576 11 C s
43 -12.498057 2 C s 160 -9.908826 6 C px
130 -6.259110 5 C s 44 5.878418 2 C px
132 -5.674228 5 C py 159 -5.500002 6 C s
Vector 71 Occ=0.000000D+00 E= 1.226253D-01
MO Center= 8.6D-01, 3.6D-01, 3.6D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 7.021511 7 C s 304 -6.370934 11 C s
160 -5.524887 6 C px 411 -4.785169 17 H s
218 -4.073849 8 C px 246 -3.676983 9 C s
130 -3.536443 5 C s 431 3.542120 19 H s
219 -3.227752 8 C py 276 -3.184760 10 C px
Vector 72 Occ=0.000000D+00 E= 1.241726D-01
MO Center= 1.7D+00, -1.1D-01, 3.0D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 15.082979 7 C s 304 -15.146978 11 C s
218 10.499918 8 C px 159 10.174659 6 C s
219 -8.530700 8 C py 431 -8.392910 19 H s
43 8.248743 2 C s 14 -7.478101 1 C s
247 -7.409467 9 C px 246 -6.020432 9 C s
Vector 73 Occ=0.000000D+00 E= 1.290659D-01
MO Center= 8.9D-01, 7.0D-01, 2.8D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 5.984206 8 C s 411 5.983580 17 H s
161 -4.721319 6 C py 431 -4.195400 19 H s
218 3.953253 8 C px 159 -3.317260 6 C s
44 -3.076405 2 C px 248 -3.022609 9 C py
189 -2.939592 7 C px 391 -2.493197 15 H s
Vector 74 Occ=0.000000D+00 E= 1.316242D-01
MO Center= 1.8D+00, 1.2D+00, 4.1D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 11.176446 11 C s 190 10.934012 7 C py
188 -9.882426 7 C s 421 -9.601525 18 H s
43 -6.994262 2 C s 159 -6.468597 6 C s
248 6.249010 9 C py 219 5.493365 8 C py
441 4.699366 20 H s 277 4.661071 10 C py
Vector 75 Occ=0.000000D+00 E= 1.364330D-01
MO Center= 4.6D-01, -5.6D-02, 4.6D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 7.449533 8 C s 14 -5.897194 1 C s
441 -4.899811 20 H s 44 -4.670938 2 C px
189 -4.584143 7 C px 248 -4.267530 9 C py
451 -4.179434 21 H s 131 -3.455143 5 C px
160 -3.431336 6 C px 246 3.235564 9 C s
Vector 76 Occ=0.000000D+00 E= 1.395944D-01
MO Center= -1.1D-01, 4.9D-01, 2.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.857966 8 C s 159 -3.851923 6 C s
160 -3.194095 6 C px 401 -2.736156 16 H s
17 -2.675020 1 C pz 381 2.665057 14 H s
451 2.601672 21 H s 189 -2.495058 7 C px
14 -2.450669 1 C s 411 -2.172658 17 H s
Vector 77 Occ=0.000000D+00 E= 1.415438D-01
MO Center= -1.1D+00, 6.9D-01, 2.8D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 21.593338 1 C s 43 -14.800372 2 C s
188 -10.432138 7 C s 160 8.231327 6 C px
44 6.097001 2 C px 217 -5.732333 8 C s
304 4.857129 11 C s 130 4.560313 5 C s
401 -4.360508 16 H s 411 4.357281 17 H s
Vector 78 Occ=0.000000D+00 E= 1.465654D-01
MO Center= 2.3D-01, -5.3D-01, 6.2D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 14.977567 8 C s 159 -9.174446 6 C s
14 -8.187498 1 C s 189 -7.321235 7 C px
160 -7.001297 6 C px 190 5.488713 7 C py
391 4.313553 15 H s 304 4.253412 11 C s
219 3.825017 8 C py 246 3.345030 9 C s
Vector 79 Occ=0.000000D+00 E= 1.514258D-01
MO Center= -1.0D+00, 1.3D+00, -9.0D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.702122 1 C s 44 8.883665 2 C px
43 -6.804972 2 C s 217 -6.450458 8 C s
160 5.597353 6 C px 133 4.399361 5 C pz
401 4.057084 16 H s 15 4.016897 1 C px
162 -3.878226 6 C pz 451 -3.703655 21 H s
Vector 80 Occ=0.000000D+00 E= 1.525500D-01
MO Center= 5.8D-01, -1.2D-01, 2.0D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 7.981362 20 H s 247 -7.121127 9 C px
217 -6.284999 8 C s 219 -6.299840 8 C py
248 6.157949 9 C py 14 -5.855930 1 C s
44 -5.684486 2 C px 189 5.477928 7 C px
305 -4.886143 11 C px 131 -4.804308 5 C px
Vector 81 Occ=0.000000D+00 E= 1.599531D-01
MO Center= -6.5D-01, 2.2D-01, 3.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.074316 1 C s 43 -17.017281 2 C s
217 -8.230599 8 C s 44 7.489814 2 C px
160 6.804240 6 C px 188 -5.807614 7 C s
132 4.856903 5 C py 248 4.641644 9 C py
15 4.262404 1 C px 381 -4.205126 14 H s
Vector 82 Occ=0.000000D+00 E= 1.646745D-01
MO Center= 6.8D-01, -7.9D-01, -2.0D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.119923 2 C s 14 -13.521702 1 C s
188 8.296244 7 C s 304 -7.520212 11 C s
217 6.525267 8 C s 130 -6.382500 5 C s
218 6.245057 8 C px 431 -5.688251 19 H s
246 -5.309190 9 C s 305 5.290028 11 C px
Vector 83 Occ=0.000000D+00 E= 1.710456D-01
MO Center= -6.1D-01, 6.2D-01, 4.3D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 11.085717 8 C s 219 8.462605 8 C py
159 -8.056509 6 C s 189 -7.725152 7 C px
188 -7.149157 7 C s 304 4.694686 11 C s
246 4.419562 9 C s 391 4.424899 15 H s
160 -4.320639 6 C px 421 3.960067 18 H s
Vector 84 Occ=0.000000D+00 E= 1.729112D-01
MO Center= -4.4D-01, 3.2D-01, 4.7D-02, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 26.669127 8 C s 159 -19.494691 6 C s
160 -13.424493 6 C px 189 -10.861082 7 C px
190 10.466686 7 C py 275 -9.433530 10 C s
218 -9.234755 8 C px 131 9.126876 5 C px
441 -8.702322 20 H s 130 -8.613753 5 C s
Vector 85 Occ=0.000000D+00 E= 1.842394D-01
MO Center= -2.4D-01, 2.7D-01, 2.2D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 15.092455 1 C s 217 -12.919454 8 C s
188 -12.627750 7 C s 43 -9.108018 2 C s
161 7.969111 6 C py 44 7.596330 2 C px
159 7.405346 6 C s 218 6.959462 8 C px
411 -6.652064 17 H s 160 5.691065 6 C px
Vector 86 Occ=0.000000D+00 E= 1.873960D-01
MO Center= -9.3D-03, 4.5D-01, -1.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 34.214057 1 C s 43 -29.495633 2 C s
44 14.622345 2 C px 217 11.141275 8 C s
15 8.871511 1 C px 160 -7.367118 6 C px
159 -7.014617 6 C s 304 -5.936227 11 C s
218 -4.500660 8 C px 131 4.417446 5 C px
Vector 87 Occ=0.000000D+00 E= 1.910620D-01
MO Center= 8.7D-01, 4.9D-01, 2.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 24.543191 8 C s 159 -18.139634 6 C s
189 -15.573049 7 C px 304 9.418313 11 C s
275 -8.349983 10 C s 219 8.180023 8 C py
190 7.336109 7 C py 43 -7.201102 2 C s
131 -6.833493 5 C px 161 -6.393294 6 C py
Vector 88 Occ=0.000000D+00 E= 1.942330D-01
MO Center= 7.2D-01, 6.0D-01, 2.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.059069 1 C s 44 14.560950 2 C px
131 11.776631 5 C px 277 -7.488032 10 C py
130 -6.066056 5 C s 246 -4.995490 9 C s
43 -4.861325 2 C s 15 4.066365 1 C px
133 3.893701 5 C pz 247 3.284362 9 C px
Vector 89 Occ=0.000000D+00 E= 1.976085D-01
MO Center= 1.7D-01, 1.2D-01, 2.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -23.972384 2 C s 14 23.281144 1 C s
217 17.400861 8 C s 159 -9.765529 6 C s
131 -9.044668 5 C px 189 -8.916371 7 C px
44 8.571488 2 C px 304 -7.527534 11 C s
132 -4.954844 5 C py 247 -4.821169 9 C px
Vector 90 Occ=0.000000D+00 E= 2.016397D-01
MO Center= -2.2D-01, 9.1D-03, 4.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 -23.778843 11 C s 188 23.099752 7 C s
14 19.681443 1 C s 43 -19.116678 2 C s
277 -12.641682 10 C py 246 -11.098288 9 C s
276 -11.142075 10 C px 219 -10.737103 8 C py
130 -7.829323 5 C s 133 -7.213320 5 C pz
Vector 91 Occ=0.000000D+00 E= 2.061129D-01
MO Center= 4.9D-01, 3.9D-01, 3.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 26.009260 1 C s 217 -26.109485 8 C s
43 -25.780211 2 C s 159 16.961250 6 C s
188 -16.373776 7 C s 189 13.573511 7 C px
130 13.173584 5 C s 160 12.573739 6 C px
161 10.161215 6 C py 304 9.219656 11 C s
Vector 92 Occ=0.000000D+00 E= 2.140682D-01
MO Center= -1.0D+00, 7.8D-02, 1.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 28.902035 8 C s 159 -18.116386 6 C s
43 -16.735702 2 C s 14 15.195203 1 C s
189 -12.919401 7 C px 160 -11.602535 6 C px
130 -9.076117 5 C s 188 8.082037 7 C s
275 -7.101442 10 C s 161 -6.662359 6 C py
Vector 93 Occ=0.000000D+00 E= 2.165164D-01
MO Center= 3.8D-01, 2.7D-01, -6.8D-04, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 26.226481 1 C s 44 17.188464 2 C px
278 -10.636111 10 C pz 43 -9.794572 2 C s
133 9.711704 5 C pz 217 -9.220485 8 C s
131 8.540659 5 C px 160 8.102245 6 C px
15 6.198601 1 C px 132 -6.190163 5 C py
Vector 94 Occ=0.000000D+00 E= 2.275080D-01
MO Center= -3.7D-01, 8.5D-01, -1.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 38.788162 8 C s 160 -24.519565 6 C px
188 19.738832 7 C s 159 -18.322124 6 C s
43 -15.534600 2 C s 189 -13.805469 7 C px
130 -11.942471 5 C s 276 -10.648778 10 C px
304 -9.858913 11 C s 278 -8.631278 10 C pz
Vector 95 Occ=0.000000D+00 E= 2.410458D-01
MO Center= 3.4D-01, -5.0D-01, 6.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 7.431531 5 C px 304 5.227139 11 C s
217 -5.157597 8 C s 133 5.123768 5 C pz
189 5.031953 7 C px 277 4.106508 10 C py
43 4.018848 2 C s 305 4.020783 11 C px
247 3.916060 9 C px 161 3.589388 6 C py
Vector 96 Occ=0.000000D+00 E= 2.429522D-01
MO Center= -6.3D-01, 7.4D-01, 2.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 45.806707 8 C s 159 -29.395600 6 C s
160 -24.396968 6 C px 189 -18.942500 7 C px
130 -15.212947 5 C s 131 14.608550 5 C px
190 14.108961 7 C py 275 -11.950571 10 C s
188 10.223345 7 C s 14 9.727026 1 C s
Vector 97 Occ=0.000000D+00 E= 2.497213D-01
MO Center= 8.2D-01, 2.7D-01, -2.2D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -35.307815 8 C s 159 34.106243 6 C s
304 -29.732689 11 C s 188 29.256671 7 C s
14 -24.241654 1 C s 219 -23.781743 8 C py
43 19.899040 2 C s 189 19.520756 7 C px
246 -16.639553 9 C s 190 -16.221765 7 C py
Vector 98 Occ=0.000000D+00 E= 2.535910D-01
MO Center= 1.3D+00, 1.7D-01, 2.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 36.317341 8 C s 159 -30.258581 6 C s
189 -21.504841 7 C px 219 16.937153 8 C py
304 15.479135 11 C s 190 14.593814 7 C py
275 -12.675616 10 C s 131 11.902951 5 C px
161 -11.018827 6 C py 160 -10.106624 6 C px
Vector 99 Occ=0.000000D+00 E= 2.601643D-01
MO Center= 5.1D-01, 2.1D-02, 1.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 -44.504967 11 C s 188 42.884924 7 C s
219 -18.861717 8 C py 247 -16.867331 9 C px
277 -15.954607 10 C py 159 15.475037 6 C s
14 14.013029 1 C s 246 -12.569900 9 C s
248 -10.941654 9 C py 306 -9.971821 11 C py
Vector 100 Occ=0.000000D+00 E= 2.664759D-01
MO Center= 2.5D-01, -2.5D-01, -1.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 48.593177 7 C s 304 -42.546298 11 C s
217 35.512051 8 C s 160 -20.531275 6 C px
130 -16.884614 5 C s 276 -14.695917 10 C px
132 -14.603313 5 C py 248 -14.476837 9 C py
277 -13.767370 10 C py 247 -13.520047 9 C px
Vector 101 Occ=0.000000D+00 E= 2.733507D-01
MO Center= -1.2D+00, 2.1D-01, -2.2D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 26.863344 8 C s 188 22.754751 7 C s
160 -16.416439 6 C px 130 -15.008556 5 C s
131 13.690568 5 C px 159 -13.550530 6 C s
304 -13.112092 11 C s 43 11.995124 2 C s
14 -9.953027 1 C s 189 -9.368803 7 C px
Vector 102 Occ=0.000000D+00 E= 2.833528D-01
MO Center= 7.6D-01, 1.4D+00, 4.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 17.829420 7 C s 304 -17.325822 11 C s
131 11.851484 5 C px 160 -11.818713 6 C px
43 11.136855 2 C s 190 -11.000788 7 C py
130 -10.781920 5 C s 217 9.518518 8 C s
421 8.842687 18 H s 246 -8.056703 9 C s
Vector 103 Occ=0.000000D+00 E= 2.891943D-01
MO Center= 5.1D-01, -6.5D-01, 3.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -14.706840 7 C s 160 13.382390 6 C px
131 -11.844775 5 C px 217 -10.329221 8 C s
304 9.791726 11 C s 130 9.289241 5 C s
246 7.771188 9 C s 247 7.720482 9 C px
441 -6.688869 20 H s 14 6.532403 1 C s
Vector 104 Occ=0.000000D+00 E= 2.918009D-01
MO Center= -6.3D-01, -3.6D-01, -7.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.768538 2 C s 14 -12.779077 1 C s
39 6.341565 2 C s 44 -5.204721 2 C px
72 -4.359782 3 O s 101 -4.114657 4 O s
15 -4.001796 1 C px 277 3.251568 10 C py
248 -2.510096 9 C py 391 -2.377584 15 H s
Vector 105 Occ=0.000000D+00 E= 3.018114D-01
MO Center= -7.3D-01, 1.4D-01, -3.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 7.982892 8 C s 159 -6.947196 6 C s
218 -6.491060 8 C px 160 -6.293572 6 C px
131 6.184784 5 C px 247 5.128098 9 C px
219 4.395116 8 C py 43 4.210723 2 C s
248 -3.888832 9 C py 275 -3.827029 10 C s
Vector 106 Occ=0.000000D+00 E= 3.082869D-01
MO Center= -3.6D-01, -1.2D+00, 2.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 25.853567 1 C s 159 -15.614819 6 C s
43 -15.414268 2 C s 217 13.371470 8 C s
188 -11.598412 7 C s 44 11.242438 2 C px
190 9.607777 7 C py 219 8.508372 8 C py
247 8.226473 9 C px 304 7.924528 11 C s
Vector 107 Occ=0.000000D+00 E= 3.111459D-01
MO Center= 4.6D-01, -1.7D-01, 2.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 43.890652 8 C s 159 -29.738102 6 C s
189 -21.399833 7 C px 160 -17.556352 6 C px
161 -14.540899 6 C py 190 13.529734 7 C py
275 -13.152287 10 C s 219 10.559345 8 C py
130 -10.430644 5 C s 248 -9.849864 9 C py
Vector 108 Occ=0.000000D+00 E= 3.128658D-01
MO Center= 3.3D-01, -1.8D+00, -4.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.488147 1 C s 306 -5.274039 11 C py
304 -4.967928 11 C s 218 4.774772 8 C px
190 -4.596789 7 C py 248 -3.833236 9 C py
188 3.785357 7 C s 132 -3.542282 5 C py
450 -3.125114 21 H s 160 3.028138 6 C px
Vector 109 Occ=0.000000D+00 E= 3.174455D-01
MO Center= -8.6D-01, 4.7D-01, -5.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 23.197460 1 C s 217 22.622668 8 C s
43 -18.043671 2 C s 160 -13.809352 6 C px
159 -11.770829 6 C s 304 -10.062663 11 C s
188 9.886176 7 C s 218 -8.013394 8 C px
130 -7.375175 5 C s 189 -6.967916 7 C px
Vector 110 Occ=0.000000D+00 E= 3.216634D-01
MO Center= -5.4D-01, -8.7D-01, 2.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 11.209343 8 C s 159 -9.243002 6 C s
304 8.446467 11 C s 218 -7.963184 8 C px
160 -7.453867 6 C px 276 -6.052630 10 C px
247 5.733596 9 C px 362 -5.617110 13 O s
101 -5.041876 4 O s 189 -5.066039 7 C px
Vector 111 Occ=0.000000D+00 E= 3.244297D-01
MO Center= -3.9D-01, 7.0D-01, -2.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 29.557796 1 C s 43 -28.370673 2 C s
159 14.782865 6 C s 217 -14.267081 8 C s
218 11.098406 8 C px 160 10.566273 6 C px
131 -9.072834 5 C px 275 8.304298 10 C s
277 -8.078902 10 C py 190 -7.970621 7 C py
Vector 112 Occ=0.000000D+00 E= 3.305961D-01
MO Center= 6.6D-01, -7.7D-01, -2.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 35.495300 8 C s 160 -20.038960 6 C px
43 -19.327239 2 C s 159 -18.666392 6 C s
189 -13.620993 7 C px 218 -12.685537 8 C px
14 11.990066 1 C s 188 11.239927 7 C s
130 -8.577190 5 C s 275 -7.738574 10 C s
Vector 113 Occ=0.000000D+00 E= 3.395222D-01
MO Center= 6.3D-02, 2.7D-01, 3.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.559509 1 C s 188 -14.047209 7 C s
217 -13.464874 8 C s 160 11.683752 6 C px
304 11.647410 11 C s 43 -11.443765 2 C s
132 11.286064 5 C py 44 9.872366 2 C px
276 9.589964 10 C px 411 8.052026 17 H s
Vector 114 Occ=0.000000D+00 E= 3.418018D-01
MO Center= 5.0D-01, 4.1D-01, -9.0D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.430372 1 C s 44 9.963768 2 C px
248 -9.336761 9 C py 304 -9.354048 11 C s
190 -6.979481 7 C py 217 6.702311 8 C s
131 6.603008 5 C px 161 6.467903 6 C py
132 -5.991904 5 C py 411 -5.720455 17 H s
Vector 115 Occ=0.000000D+00 E= 3.541042D-01
MO Center= -4.2D-01, -1.3D-02, 6.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.325116 4 O s 131 7.529537 5 C px
276 -5.967419 10 C px 247 5.895952 9 C px
218 -5.681282 8 C px 441 -4.233130 20 H s
14 4.036936 1 C s 132 -3.835536 5 C py
431 3.442942 19 H s 184 -3.017560 7 C s
Vector 116 Occ=0.000000D+00 E= 3.560292D-01
MO Center= -3.3D-01, -3.6D-01, -4.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -17.663461 2 C s 14 17.280789 1 C s
217 -12.900643 8 C s 159 11.730698 6 C s
190 -10.065288 7 C py 362 -7.373484 13 O s
277 -7.086614 10 C py 305 -6.658286 11 C px
275 6.330093 10 C s 160 5.941926 6 C px
Vector 117 Occ=0.000000D+00 E= 3.588639D-01
MO Center= 1.2D+00, -6.7D-01, -3.0D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 23.365498 7 C s 14 -20.170736 1 C s
304 -18.475352 11 C s 43 17.475504 2 C s
217 16.830921 8 C s 248 -11.727650 9 C py
189 -10.259120 7 C px 44 -9.954925 2 C px
130 -9.324569 5 C s 218 7.884282 8 C px
Vector 118 Occ=0.000000D+00 E= 3.644777D-01
MO Center= 1.6D-01, -8.1D-01, 3.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.574611 2 C s 14 -14.935620 1 C s
188 9.172768 7 C s 190 -7.910073 7 C py
246 -7.698803 9 C s 277 -7.466580 10 C py
304 -6.786393 11 C s 101 6.744492 4 O s
130 -6.248898 5 C s 217 -5.677072 8 C s
Vector 119 Occ=0.000000D+00 E= 3.728706D-01
MO Center= 4.2D-01, -5.8D-01, -1.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 21.944907 8 C s 160 -14.271399 6 C px
159 -13.131090 6 C s 362 -12.436004 13 O s
247 12.298702 9 C px 218 -10.597771 8 C px
276 -10.611024 10 C px 219 9.261447 8 C py
304 8.737321 11 C s 441 -8.265050 20 H s
Vector 120 Occ=0.000000D+00 E= 3.837350D-01
MO Center= -5.0D-01, 5.8D-01, -3.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.887093 1 C s 44 11.177773 2 C px
188 -6.286587 7 C s 160 5.715104 6 C px
217 -4.984197 8 C s 271 4.531425 10 C s
43 -3.515110 2 C s 184 -3.523844 7 C s
101 -3.482651 4 O s 102 3.443287 4 O px
Vector 121 Occ=0.000000D+00 E= 3.897426D-01
MO Center= 3.5D-01, 2.9D-01, -1.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 7.868070 5 C px 304 -7.827229 11 C s
218 7.334948 8 C px 44 6.639051 2 C px
271 -6.109195 10 C s 188 5.712485 7 C s
43 5.335603 2 C s 247 -5.349579 9 C px
130 -4.228769 5 C s 14 4.070078 1 C s
Vector 122 Occ=0.000000D+00 E= 4.014954D-01
MO Center= -1.4D+00, 1.9D-01, 6.7D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 25.580294 2 C s 14 -22.747157 1 C s
217 -18.830668 8 C s 160 12.953029 6 C px
44 -11.149388 2 C px 159 9.822888 6 C s
362 -9.512609 13 O s 304 8.064384 11 C s
450 7.606653 21 H s 189 6.076375 7 C px
Vector 123 Occ=0.000000D+00 E= 4.224118D-01
MO Center= 1.6D-01, 2.5D-01, 2.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 17.317931 8 C s 160 -12.446605 6 C px
159 -10.447981 6 C s 44 -8.190734 2 C px
190 8.172124 7 C py 218 -7.317442 8 C px
131 7.151967 5 C px 14 -6.865090 1 C s
188 6.466938 7 C s 276 -6.063335 10 C px
Vector 124 Occ=0.000000D+00 E= 4.275242D-01
MO Center= 2.8D-01, -1.2D+00, 8.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.667340 2 C s 159 -12.741388 6 C s
217 12.431262 8 C s 14 -11.758750 1 C s
304 10.157788 11 C s 190 7.049966 7 C py
189 -6.933258 7 C px 219 6.907071 8 C py
101 6.517920 4 O s 275 -6.336709 10 C s
Vector 125 Occ=0.000000D+00 E= 4.347066D-01
MO Center= -1.1D+00, 1.0D-01, -1.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 6.123753 5 C px 277 5.484332 10 C py
10 4.731403 1 C s 155 -4.040317 6 C s
247 3.936244 9 C px 39 3.655628 2 C s
304 3.665258 11 C s 72 -3.353377 3 O s
160 -3.243594 6 C px 14 3.176908 1 C s
Vector 126 Occ=0.000000D+00 E= 4.417487D-01
MO Center= -2.0D-01, 3.5D-02, -9.6D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 17.232592 8 C s 188 12.209331 7 C s
160 -10.553294 6 C px 43 -9.653248 2 C s
130 -9.214839 5 C s 159 -8.684737 6 C s
277 -8.550213 10 C py 14 8.107679 1 C s
304 -7.813037 11 C s 126 6.527087 5 C s
Vector 127 Occ=0.000000D+00 E= 4.501820D-01
MO Center= -1.3D+00, 7.9D-01, -1.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 -7.619792 11 C s 188 7.157817 7 C s
72 5.997879 3 O s 131 5.775556 5 C px
242 -5.315364 9 C s 10 -5.252078 1 C s
217 4.953117 8 C s 248 -4.818765 9 C py
362 4.715821 13 O s 160 -3.856248 6 C px
Vector 128 Occ=0.000000D+00 E= 4.543452D-01
MO Center= 8.6D-01, 8.5D-01, 2.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 13.236584 11 C s 188 -10.680291 7 C s
242 6.146952 9 C s 247 6.134772 9 C px
217 -5.835962 8 C s 132 5.047069 5 C py
130 4.648881 5 C s 219 4.628624 8 C py
248 4.345402 9 C py 160 4.263430 6 C px
Vector 129 Occ=0.000000D+00 E= 4.773836D-01
MO Center= -1.7D-02, 2.4D-01, 4.8D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 11.158520 8 C s 160 -7.954427 6 C px
189 -6.281495 7 C px 155 -6.237206 6 C s
159 -5.892446 6 C s 333 4.756183 12 O s
219 3.457430 8 C py 271 -3.432789 10 C s
184 3.374184 7 C s 305 -3.014304 11 C px
Vector 130 Occ=0.000000D+00 E= 4.778733D-01
MO Center= -7.6D-02, 4.0D-01, -1.4D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.339876 2 C s 14 -12.866831 1 C s
72 -6.642681 3 O s 101 -5.291653 4 O s
131 -5.013414 5 C px 277 4.825981 10 C py
304 4.693249 11 C s 217 -4.573407 8 C s
160 4.403762 6 C px 213 -4.208912 8 C s
Vector 131 Occ=0.000000D+00 E= 4.868354D-01
MO Center= 1.5D-01, 2.2D-01, 1.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -29.937244 2 C s 14 29.351855 1 C s
217 25.359515 8 C s 160 -13.023717 6 C px
159 -10.856264 6 C s 44 10.520089 2 C px
188 10.221341 7 C s 304 -9.205741 11 C s
126 8.375039 5 C s 189 -6.996438 7 C px
Vector 132 Occ=0.000000D+00 E= 4.966743D-01
MO Center= 1.3D+00, -1.2D-01, 2.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 14.575818 11 C s 43 13.322464 2 C s
14 -10.353135 1 C s 188 -9.937959 7 C s
300 8.223334 11 C s 131 6.422700 5 C px
247 5.989164 9 C px 126 -5.776817 5 C s
333 -5.796635 12 O s 219 4.802171 8 C py
Vector 133 Occ=0.000000D+00 E= 5.044339D-01
MO Center= 5.1D-01, 3.8D-01, 3.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 21.079254 8 C s 159 -17.962262 6 C s
43 -11.363928 2 C s 300 10.339733 11 C s
14 10.235460 1 C s 189 -9.194755 7 C px
190 8.114222 7 C py 160 -7.883067 6 C px
161 -7.626152 6 C py 219 7.521491 8 C py
Vector 134 Occ=0.000000D+00 E= 5.077142D-01
MO Center= -2.4D-01, 3.4D-01, 2.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.667016 1 C s 43 -10.460292 2 C s
217 8.842957 8 C s 126 -7.535847 5 C s
188 5.557459 7 C s 161 -5.480761 6 C py
277 -5.123798 10 C py 159 -5.020228 6 C s
190 5.018866 7 C py 44 4.214833 2 C px
Vector 135 Occ=0.000000D+00 E= 5.170556D-01
MO Center= -5.0D-01, 6.6D-01, 1.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 22.010327 7 C s 304 -15.304514 11 C s
217 11.975186 8 C s 14 -10.977225 1 C s
43 9.823995 2 C s 130 -9.393127 5 C s
160 -9.424554 6 C px 131 8.270196 5 C px
10 -8.070003 1 C s 246 -7.809936 9 C s
Vector 136 Occ=0.000000D+00 E= 5.332487D-01
MO Center= 1.4D+00, 3.6D-01, 2.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 12.617601 9 C s 213 -9.146391 8 C s
271 -7.224639 10 C s 184 6.947925 7 C s
101 6.362368 4 O s 188 6.156008 7 C s
155 -6.064206 6 C s 131 5.894112 5 C px
304 -5.853143 11 C s 190 -5.744887 7 C py
Vector 137 Occ=0.000000D+00 E= 5.367742D-01
MO Center= -2.1D-01, 2.0D-01, 4.3D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 15.601071 11 C s 188 -12.762302 7 C s
39 7.793689 2 C s 219 6.628834 8 C py
14 -6.233872 1 C s 247 5.344159 9 C px
159 -5.175546 6 C s 10 -4.869312 1 C s
213 -4.850536 8 C s 43 4.135605 2 C s
Vector 138 Occ=0.000000D+00 E= 5.471597D-01
MO Center= -1.6D+00, 3.0D-01, -1.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 7.763077 7 C s 304 -7.659628 11 C s
10 -6.167769 1 C s 159 5.324559 6 C s
219 -4.240976 8 C py 300 -3.750642 11 C s
247 -3.515268 9 C px 11 2.908067 1 C px
189 2.755452 7 C px 246 -2.718582 9 C s
Vector 139 Occ=0.000000D+00 E= 5.535260D-01
MO Center= -1.0D+00, 5.2D-01, -1.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.096101 1 C s 188 -6.365282 7 C s
304 5.873323 11 C s 131 -5.764294 5 C px
14 -4.228140 1 C s 184 -3.987791 7 C s
155 3.872109 6 C s 126 -3.840672 5 C s
130 3.417933 5 C s 160 3.405229 6 C px
Vector 140 Occ=0.000000D+00 E= 5.540968D-01
MO Center= -1.4D+00, 8.3D-01, 4.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 -7.896848 11 C s 188 7.450848 7 C s
10 7.322982 1 C s 159 6.530426 6 C s
14 -5.539843 1 C s 39 -4.540174 2 C s
219 -4.198238 8 C py 217 -3.676883 8 C s
275 3.467786 10 C s 44 -3.429607 2 C px
Vector 141 Occ=0.000000D+00 E= 5.611702D-01
MO Center= -1.0D-01, 3.1D-01, 1.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 21.082817 8 C s 159 -16.411408 6 C s
39 -11.635616 2 C s 189 -10.218083 7 C px
14 7.465655 1 C s 275 -6.967686 10 C s
300 6.982854 11 C s 219 6.818504 8 C py
190 6.773233 7 C py 161 -6.607598 6 C py
Vector 142 Occ=0.000000D+00 E= 5.657886D-01
MO Center= 1.2D+00, 5.0D-01, 8.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 15.084154 11 C s 188 -11.574197 7 C s
14 -8.552353 1 C s 159 -7.594219 6 C s
219 6.778544 8 C py 10 -5.614938 1 C s
44 -5.382969 2 C px 132 5.071253 5 C py
246 5.057242 9 C s 271 4.910537 10 C s
Vector 143 Occ=0.000000D+00 E= 5.778476D-01
MO Center= -1.2D+00, 4.3D-01, 9.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 22.226807 8 C s 39 14.405867 2 C s
159 -11.264376 6 C s 188 10.994916 7 C s
160 -10.558228 6 C px 189 -8.839426 7 C px
161 -8.093134 6 C py 14 -7.040425 1 C s
10 -6.894514 1 C s 450 -6.570039 21 H s
Vector 144 Occ=0.000000D+00 E= 5.843518D-01
MO Center= -1.3D+00, 7.3D-01, -1.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.827959 5 C s 14 7.341701 1 C s
217 -6.360495 8 C s 39 -5.321786 2 C s
277 -5.127232 10 C py 44 5.083927 2 C px
159 4.897476 6 C s 190 -4.167065 7 C py
304 -3.993575 11 C s 219 -3.594681 8 C py
Vector 145 Occ=0.000000D+00 E= 5.991899D-01
MO Center= 6.7D-01, 1.1D+00, 2.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -12.397476 7 C s 43 -11.928405 2 C s
304 11.775573 11 C s 14 11.343401 1 C s
155 -10.056935 6 C s 184 9.608271 7 C s
159 -6.672258 6 C s 213 -6.446382 8 C s
219 5.870832 8 C py 271 5.587430 10 C s
Vector 146 Occ=0.000000D+00 E= 6.069451D-01
MO Center= 4.8D-01, 4.1D-01, 2.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 6.701614 11 C s 217 5.739730 8 C s
43 5.704133 2 C s 131 5.311299 5 C px
44 4.472681 2 C px 304 -3.909639 11 C s
160 -3.283346 6 C px 218 3.290376 8 C px
132 -3.118835 5 C py 188 2.780766 7 C s
Vector 147 Occ=0.000000D+00 E= 6.128372D-01
MO Center= 5.1D-01, 2.4D-01, 3.9D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.448672 1 C s 39 5.344759 2 C s
300 -5.270129 11 C s 44 5.005116 2 C px
242 4.971224 9 C s 43 -4.836810 2 C s
184 -4.746018 7 C s 159 -4.596052 6 C s
126 -4.305462 5 C s 155 4.043791 6 C s
Vector 148 Occ=0.000000D+00 E= 6.250856D-01
MO Center= 1.2D+00, 7.1D-01, 2.1D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 11.991124 8 C s 159 -10.013136 6 C s
43 -7.819340 2 C s 213 -6.705630 8 C s
304 6.214200 11 C s 189 -5.574027 7 C px
219 5.517691 8 C py 126 -5.332192 5 C s
39 -5.108076 2 C s 160 -5.121080 6 C px
Vector 149 Occ=0.000000D+00 E= 6.320392D-01
MO Center= 5.7D-01, 2.5D-01, 3.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.005019 1 C s 43 -11.718120 2 C s
213 -11.316341 8 C s 217 10.850189 8 C s
184 9.546007 7 C s 242 7.386169 9 C s
160 -7.010166 6 C px 450 -6.394514 21 H s
271 -5.857852 10 C s 159 -5.201968 6 C s
Vector 150 Occ=0.000000D+00 E= 6.363696D-01
MO Center= -9.9D-02, 1.6D-01, 6.0D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.847044 5 C s 10 7.586560 1 C s
155 -6.634171 6 C s 184 6.548923 7 C s
39 -5.875714 2 C s 14 5.207118 1 C s
300 5.152783 11 C s 159 -3.873890 6 C s
213 -3.682291 8 C s 217 2.832808 8 C s
Vector 151 Occ=0.000000D+00 E= 6.393299D-01
MO Center= 3.2D-01, 1.0D-01, -3.3D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.852137 1 C s 43 -13.521612 2 C s
304 -11.216842 11 C s 188 10.813819 7 C s
217 6.758093 8 C s 300 -6.548522 11 C s
39 -6.497434 2 C s 450 -5.280812 21 H s
44 5.159692 2 C px 219 -4.902999 8 C py
Vector 152 Occ=0.000000D+00 E= 6.439814D-01
MO Center= 1.2D+00, 8.6D-01, 5.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 11.561328 11 C s 190 9.867069 7 C py
159 -9.703643 6 C s 131 9.642896 5 C px
247 7.629727 9 C px 218 -6.942240 8 C px
160 -6.768189 6 C px 188 -6.683998 7 C s
43 6.253626 2 C s 217 5.902700 8 C s
Vector 153 Occ=0.000000D+00 E= 6.492150D-01
MO Center= 2.3D-01, 3.0D-01, 1.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.375196 1 C s 43 -13.367660 2 C s
159 11.333323 6 C s 304 -11.207808 11 C s
217 -10.498464 8 C s 190 -9.650429 7 C py
160 7.748862 6 C px 10 7.372176 1 C s
155 -7.026923 6 C s 213 6.824087 8 C s
Vector 154 Occ=0.000000D+00 E= 6.574603D-01
MO Center= -9.5D-01, 6.4D-01, -1.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 26.352944 1 C s 43 -17.522740 2 C s
217 9.802121 8 C s 159 -9.569816 6 C s
188 -8.161533 7 C s 190 8.075436 7 C py
44 8.016387 2 C px 10 7.363983 1 C s
304 7.181339 11 C s 160 -6.117865 6 C px
Vector 155 Occ=0.000000D+00 E= 6.709930D-01
MO Center= 1.5D+00, 1.0D+00, 2.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 -10.438197 8 C px 161 9.503918 6 C py
14 -8.057196 1 C s 184 7.327635 7 C s
242 -6.964080 9 C s 304 6.996112 11 C s
188 -6.786224 7 C s 247 5.926653 9 C px
430 5.440323 19 H s 431 5.251347 19 H s
Vector 156 Occ=0.000000D+00 E= 6.734428D-01
MO Center= 4.0D-01, 1.3D-01, -2.7D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -13.605674 2 C s 14 13.053139 1 C s
217 -10.977423 8 C s 160 6.514038 6 C px
39 -6.212563 2 C s 159 6.143539 6 C s
189 5.817696 7 C px 188 -5.277805 7 C s
248 5.142290 9 C py 130 4.639493 5 C s
Vector 157 Occ=0.000000D+00 E= 6.766036D-01
MO Center= 1.3D+00, -1.7D-01, 6.2D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 17.467778 8 C s 159 -12.979967 6 C s
14 12.343349 1 C s 189 -11.354524 7 C px
219 10.585940 8 C py 248 -8.124327 9 C py
39 -7.911218 2 C s 126 -7.680444 5 C s
131 7.713874 5 C px 247 7.693355 9 C px
Vector 158 Occ=0.000000D+00 E= 6.786915D-01
MO Center= 2.0D-01, 5.2D-01, -3.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 14.328626 8 C s 213 -11.149026 8 C s
159 -10.784448 6 C s 189 -7.513872 7 C px
39 6.566980 2 C s 155 5.711449 6 C s
300 5.109343 11 C s 126 5.077151 5 C s
160 -4.583026 6 C px 132 -4.246496 5 C py
Vector 159 Occ=0.000000D+00 E= 6.928635D-01
MO Center= 1.1D+00, 2.5D-02, 1.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 14.340327 5 C s 188 10.385903 7 C s
242 9.537725 9 C s 300 9.047892 11 C s
248 -8.424824 9 C py 184 -7.498158 7 C s
43 -6.898985 2 C s 304 -6.752784 11 C s
217 6.682058 8 C s 218 -6.579676 8 C px
Vector 160 Occ=0.000000D+00 E= 6.944146D-01
MO Center= 6.5D-01, 5.5D-01, -6.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.297706 1 C s 43 -13.085146 2 C s
155 6.692019 6 C s 44 5.451676 2 C px
213 -5.108823 8 C s 131 -4.997919 5 C px
184 -4.604360 7 C s 218 -4.511637 8 C px
161 4.249510 6 C py 271 3.974937 10 C s
Vector 161 Occ=0.000000D+00 E= 7.029422D-01
MO Center= 7.5D-01, 7.2D-01, 2.2D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.092442 8 C s 155 -5.336296 6 C s
126 4.722932 5 C s 450 -4.185475 21 H s
131 4.105078 5 C px 39 4.007334 2 C s
10 -3.727596 1 C s 271 -3.672653 10 C s
188 3.054665 7 C s 300 2.838445 11 C s
Vector 162 Occ=0.000000D+00 E= 7.090558D-01
MO Center= 9.4D-01, -1.9D-01, 3.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 16.592677 11 C s 242 9.831288 9 C s
271 -9.832369 10 C s 362 -9.777737 13 O s
184 -9.619429 7 C s 450 6.526107 21 H s
277 -5.936350 10 C py 190 -5.208475 7 C py
188 4.760785 7 C s 276 -4.368082 10 C px
Vector 163 Occ=0.000000D+00 E= 7.188820D-01
MO Center= 1.2D+00, 3.4D-02, 1.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 18.703406 8 C s 160 -15.141858 6 C px
188 14.410045 7 C s 304 -10.597135 11 C s
213 -10.505614 8 C s 300 -10.098006 11 C s
130 -9.988369 5 C s 276 -8.677576 10 C px
159 -8.449026 6 C s 218 -8.263681 8 C px
Vector 164 Occ=0.000000D+00 E= 7.253105D-01
MO Center= 4.1D-02, 1.4D-01, -8.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.259155 2 C s 126 4.993920 5 C s
271 4.850422 10 C s 155 -4.634868 6 C s
362 4.432136 13 O s 131 4.348479 5 C px
184 3.970351 7 C s 450 -3.506390 21 H s
10 -3.346149 1 C s 217 3.141995 8 C s
Vector 165 Occ=0.000000D+00 E= 7.422587D-01
MO Center= -3.2D-01, 6.5D-02, 2.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.513522 1 C s 43 -8.780542 2 C s
304 -8.433563 11 C s 188 6.879053 7 C s
10 -6.226810 1 C s 271 5.835954 10 C s
242 -5.655886 9 C s 217 5.122157 8 C s
362 4.577451 13 O s 160 -4.500274 6 C px
Vector 166 Occ=0.000000D+00 E= 7.522298D-01
MO Center= 5.3D-01, -1.8D-01, -1.0D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.404349 2 C s 131 6.917823 5 C px
271 -6.700984 10 C s 155 5.309629 6 C s
10 -4.063534 1 C s 301 4.039407 11 C px
14 3.937976 1 C s 242 -3.863293 9 C s
44 3.699410 2 C px 213 3.635049 8 C s
Vector 167 Occ=0.000000D+00 E= 7.560341D-01
MO Center= 1.2D+00, -3.3D-02, 1.3D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.931399 1 C s 43 -7.781093 2 C s
217 -6.551705 8 C s 160 5.173772 6 C px
450 5.013657 21 H s 271 -4.830357 10 C s
188 -4.104387 7 C s 130 3.414902 5 C s
159 3.247915 6 C s 131 -3.010401 5 C px
Vector 168 Occ=0.000000D+00 E= 7.645222D-01
MO Center= 4.5D-01, -8.5D-01, 2.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 8.329745 11 C s 188 -7.726701 7 C s
14 7.621873 1 C s 302 -7.468123 11 C py
184 6.547047 7 C s 273 -5.922491 10 C py
272 -5.566590 10 C px 43 -5.230397 2 C s
243 -5.053907 9 C px 215 -4.451627 8 C py
Vector 169 Occ=0.000000D+00 E= 7.740637D-01
MO Center= -6.5D-01, 1.6D-01, 1.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 20.748449 8 C s 159 -13.727940 6 C s
10 -13.587909 1 C s 160 -13.122960 6 C px
190 9.527083 7 C py 39 9.059808 2 C s
304 8.210456 11 C s 218 -7.855867 8 C px
189 -7.588249 7 C px 102 -7.375459 4 O px
Vector 170 Occ=0.000000D+00 E= 7.842554D-01
MO Center= -5.5D-01, 3.9D-01, 8.6D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 8.512231 7 C s 242 8.137411 9 C s
126 7.913175 5 C s 304 -7.948858 11 C s
271 -7.208060 10 C s 213 -5.419322 8 C s
190 -5.274320 7 C py 132 -5.183908 5 C py
276 -5.051857 10 C px 39 -4.607275 2 C s
Vector 171 Occ=0.000000D+00 E= 8.005674D-01
MO Center= 1.3D+00, 7.0D-01, 2.8D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.451150 5 C s 242 10.393152 9 C s
159 9.753516 6 C s 188 7.785291 7 C s
271 -7.792575 10 C s 304 -7.804685 11 C s
184 7.354935 7 C s 39 7.271535 2 C s
155 -7.069264 6 C s 217 -6.695531 8 C s
Vector 172 Occ=0.000000D+00 E= 8.028648D-01
MO Center= 1.1D+00, 3.1D-01, 1.6D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -10.526863 6 C s 126 10.008762 5 C s
271 -8.190870 10 C s 14 -5.750532 1 C s
188 5.752273 7 C s 184 5.619815 7 C s
159 5.358375 6 C s 247 -5.289143 9 C px
304 -5.108201 11 C s 213 -4.926358 8 C s
Vector 173 Occ=0.000000D+00 E= 8.228037D-01
MO Center= 6.1D-01, 5.9D-01, 2.1D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 17.709280 8 C s 126 13.275198 5 C s
159 -10.417599 6 C s 160 -10.460864 6 C px
101 -9.852041 4 O s 39 8.521971 2 C s
189 -8.036625 7 C px 271 -6.901013 10 C s
10 -6.703143 1 C s 14 -6.543610 1 C s
Vector 174 Occ=0.000000D+00 E= 8.409132D-01
MO Center= -4.9D-01, 1.0D-01, 6.9D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -9.444704 10 C s 101 9.059917 4 O s
217 8.530033 8 C s 39 -5.867947 2 C s
160 -5.528672 6 C px 10 4.664757 1 C s
43 -4.653130 2 C s 185 4.139783 7 C px
41 4.046156 2 C py 156 3.966009 6 C px
Vector 175 Occ=0.000000D+00 E= 8.606981D-01
MO Center= -1.0D+00, 7.8D-02, 3.3D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.104506 2 C s 14 -6.921251 1 C s
10 4.150011 1 C s 188 3.971180 7 C s
300 -3.619618 11 C s 242 -3.483312 9 C s
271 3.056348 10 C s 40 2.954883 2 C px
301 -2.900567 11 C px 450 -2.693590 21 H s
Vector 176 Occ=0.000000D+00 E= 8.662810D-01
MO Center= -1.9D-01, -2.1D-01, 1.5D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 14.733814 8 C s 188 12.755791 7 C s
304 -10.677984 11 C s 160 -9.115320 6 C px
362 9.049995 13 O s 39 -8.993512 2 C s
43 -8.970263 2 C s 10 7.449615 1 C s
301 6.905439 11 C px 300 -5.331300 11 C s
Vector 177 Occ=0.000000D+00 E= 8.755927D-01
MO Center= -1.9D+00, 2.6D-02, -8.7D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.739388 2 C s 10 5.843280 1 C s
450 5.738458 21 H s 14 -5.598791 1 C s
101 -5.584243 4 O s 362 -5.106041 13 O s
131 4.960824 5 C px 40 3.541545 2 C px
104 3.383734 4 O pz 155 3.161690 6 C s
Vector 178 Occ=0.000000D+00 E= 8.881144D-01
MO Center= -1.0D+00, 2.9D-01, -4.3D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 8.297001 5 C py 272 -8.281414 10 C px
155 -6.943096 6 C s 217 6.808817 8 C s
242 5.516512 9 C s 159 -4.967860 6 C s
304 4.489036 11 C s 160 -4.140376 6 C px
184 3.897537 7 C s 300 3.874833 11 C s
Vector 179 Occ=0.000000D+00 E= 8.922889D-01
MO Center= 3.6D-01, -4.1D-01, 2.4D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.173066 6 C s 217 -4.767900 8 C s
14 4.669098 1 C s 271 3.686910 10 C s
159 3.575659 6 C s 128 -3.516819 5 C py
301 3.468378 11 C px 126 -3.438253 5 C s
304 -3.438139 11 C s 10 3.404628 1 C s
Vector 180 Occ=0.000000D+00 E= 8.991706D-01
MO Center= 6.5D-01, 2.5D-01, 1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 14.123801 10 C s 155 -8.029386 6 C s
300 -7.712543 11 C s 126 5.602212 5 C s
242 -5.604595 9 C s 243 5.245123 9 C px
273 -4.856780 10 C py 301 -4.753722 11 C px
131 -4.258684 5 C px 186 -4.018176 7 C py
Vector 181 Occ=0.000000D+00 E= 9.380549D-01
MO Center= 2.0D-01, 2.1D-01, 1.8D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 10.294813 8 C s 271 9.105219 10 C s
14 7.758524 1 C s 155 -7.691466 6 C s
43 -6.825947 2 C s 39 -6.538200 2 C s
128 5.662763 5 C py 188 5.645593 7 C s
101 5.496886 4 O s 160 -5.439457 6 C px
Vector 182 Occ=0.000000D+00 E= 9.558120D-01
MO Center= -7.9D-01, -7.4D-02, 7.3D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 7.027473 8 C s 188 5.951721 7 C s
160 -5.585988 6 C px 131 5.309614 5 C px
101 -4.898643 4 O s 242 4.061469 9 C s
272 -3.970351 10 C px 304 -3.910074 11 C s
130 -3.859948 5 C s 43 3.799906 2 C s
Vector 183 Occ=0.000000D+00 E= 9.599901D-01
MO Center= 3.3D-01, 3.1D-01, 3.5D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.095170 4 O s 242 -5.539284 9 C s
272 5.522833 10 C px 128 -5.155990 5 C py
243 5.164607 9 C px 14 5.122510 1 C s
156 -4.957582 6 C px 214 -4.508133 8 C px
127 4.415262 5 C px 304 -4.344963 11 C s
Vector 184 Occ=0.000000D+00 E= 9.681084D-01
MO Center= -4.3D-01, 5.5D-01, 2.6D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.688170 5 C s 273 -7.613400 10 C py
127 6.732857 5 C px 271 -6.248543 10 C s
128 -5.037345 5 C py 272 4.944898 10 C px
188 4.335375 7 C s 362 -4.288485 13 O s
304 -3.553740 11 C s 450 3.334921 21 H s
Vector 185 Occ=0.000000D+00 E= 9.824997D-01
MO Center= 7.7D-01, 2.1D-01, 2.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -6.639870 9 C s 126 6.101379 5 C s
272 5.537254 10 C px 213 4.451657 8 C s
188 4.149715 7 C s 217 4.089302 8 C s
243 3.993277 9 C px 101 -3.663577 4 O s
304 -3.375061 11 C s 214 -3.188392 8 C px
Vector 186 Occ=0.000000D+00 E= 9.858966D-01
MO Center= -3.4D-01, 6.8D-01, 8.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 11.257061 5 C s 43 -7.446649 2 C s
242 -6.572387 9 C s 14 6.371780 1 C s
272 6.061042 10 C px 128 -5.595794 5 C py
271 -5.560148 10 C s 217 4.746284 8 C s
156 -4.602878 6 C px 160 -4.165064 6 C px
Vector 187 Occ=0.000000D+00 E= 1.013904D+00
MO Center= 1.8D-01, -4.4D-01, 1.7D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 10.810830 10 C px 188 6.909039 7 C s
128 -6.453876 5 C py 301 -6.375134 11 C px
101 -5.928771 4 O s 126 5.926957 5 C s
243 5.629635 9 C px 242 -5.397941 9 C s
304 -5.404927 11 C s 362 -5.414368 13 O s
Vector 188 Occ=0.000000D+00 E= 1.026052D+00
MO Center= -1.2D+00, 6.2D-02, 2.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.532806 2 C s 14 -7.240944 1 C s
39 5.192984 2 C s 300 4.558922 11 C s
126 4.208502 5 C s 101 -4.015223 4 O s
272 4.008161 10 C px 159 3.984788 6 C s
304 -4.000883 11 C s 190 -3.857590 7 C py
Vector 189 Occ=0.000000D+00 E= 1.028236D+00
MO Center= 4.0D-01, -1.6D-02, 1.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.019982 7 C s 213 -4.388919 8 C s
242 4.396966 9 C s 271 -3.904719 10 C s
300 3.918568 11 C s 214 3.611026 8 C px
155 -3.124108 6 C s 186 -2.984291 7 C py
243 -2.935308 9 C px 273 2.645973 10 C py
Vector 190 Occ=0.000000D+00 E= 1.033547D+00
MO Center= -1.2D-01, -2.8D-01, 4.2D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 13.863628 10 C s 184 -10.603869 7 C s
213 7.743178 8 C s 155 7.049767 6 C s
126 -6.902037 5 C s 300 -6.422831 11 C s
242 -6.120615 9 C s 43 -5.819064 2 C s
304 -5.580988 11 C s 186 5.231311 7 C py
Vector 191 Occ=0.000000D+00 E= 1.036696D+00
MO Center= -2.0D-01, 3.1D-01, -2.6D-03, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 11.896468 5 C s 272 9.906115 10 C px
128 -8.414969 5 C py 273 -7.719193 10 C py
242 -7.125043 9 C s 155 5.485267 6 C s
271 -4.680403 10 C s 184 -4.321674 7 C s
301 -3.637852 11 C px 244 3.246576 9 C py
Vector 192 Occ=0.000000D+00 E= 1.064202D+00
MO Center= 6.1D-01, 2.6D-01, 4.0D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.432352 5 C s 39 3.569175 2 C s
155 -2.731550 6 C s 97 -2.620139 4 O s
131 2.157557 5 C px 101 -2.062231 4 O s
273 -1.992129 10 C py 129 -1.738674 5 C pz
157 1.606008 6 C py 158 1.590204 6 C pz
Vector 193 Occ=0.000000D+00 E= 1.066529D+00
MO Center= 9.2D-01, -5.8D-01, 8.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 5.130459 10 C s 300 -4.891820 11 C s
101 -4.239431 4 O s 217 3.813946 8 C s
126 3.278249 5 C s 333 2.527136 12 O s
188 2.243671 7 C s 362 2.252074 13 O s
243 2.189051 9 C px 184 -1.980955 7 C s
Vector 194 Occ=0.000000D+00 E= 1.081160D+00
MO Center= -8.4D-01, -2.1D-01, 1.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 5.798472 5 C px 213 4.003723 8 C s
272 -3.131768 10 C px 155 3.088955 6 C s
271 -3.019610 10 C s 44 2.852719 2 C px
160 -2.682292 6 C px 12 2.567547 1 C py
159 -2.579568 6 C s 40 2.563322 2 C px
Vector 195 Occ=0.000000D+00 E= 1.089854D+00
MO Center= 7.9D-01, 3.1D-01, 2.3D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.107648 1 C s 43 -8.141516 2 C s
271 -6.347787 10 C s 242 5.315746 9 C s
304 -4.704475 11 C s 126 4.324781 5 C s
44 4.273006 2 C px 358 -3.515715 13 O s
300 3.165379 11 C s 155 3.127069 6 C s
Vector 196 Occ=0.000000D+00 E= 1.094839D+00
MO Center= 2.7D-01, -8.3D-01, -9.1D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 13.446979 8 C s 242 -12.563235 9 C s
159 -9.796478 6 C s 300 9.789887 11 C s
272 7.855785 10 C px 160 -6.516642 6 C px
189 -6.204026 7 C px 14 -4.924505 1 C s
273 4.856555 10 C py 219 4.743361 8 C py
Vector 197 Occ=0.000000D+00 E= 1.101255D+00
MO Center= 3.3D-01, 6.6D-01, -1.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.351637 5 C s 155 -8.580346 6 C s
184 7.232808 7 C s 271 -5.968037 10 C s
43 -5.895240 2 C s 213 -5.919696 8 C s
14 5.738026 1 C s 273 -3.793404 10 C py
217 3.584680 8 C s 72 -3.523297 3 O s
Vector 198 Occ=0.000000D+00 E= 1.110041D+00
MO Center= -3.1D-01, 7.3D-01, -2.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.985247 5 C s 271 -5.416571 10 C s
72 -4.475692 3 O s 217 -4.400166 8 C s
14 3.541480 1 C s 159 3.497459 6 C s
184 3.332149 7 C s 189 2.944159 7 C px
44 2.920094 2 C px 155 -2.589741 6 C s
Vector 199 Occ=0.000000D+00 E= 1.118061D+00
MO Center= -1.1D+00, 6.9D-01, -4.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.299728 5 C s 273 -5.794277 10 C py
127 5.266380 5 C px 217 -4.798899 8 C s
159 4.498398 6 C s 72 4.449836 3 O s
304 -4.301035 11 C s 300 -3.769332 11 C s
39 -3.614295 2 C s 188 3.588168 7 C s
Vector 200 Occ=0.000000D+00 E= 1.122044D+00
MO Center= -1.8D-02, 4.7D-01, 8.3D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.555539 5 C s 273 -8.950877 10 C py
127 8.497643 5 C px 271 -8.431211 10 C s
43 -8.000135 2 C s 300 -7.550338 11 C s
14 6.521103 1 C s 155 -6.495829 6 C s
157 4.271330 6 C py 362 -3.057723 13 O s
Vector 201 Occ=0.000000D+00 E= 1.134794D+00
MO Center= -1.3D-01, 2.0D-01, 4.7D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -22.483876 9 C s 213 21.702155 8 C s
184 -19.721101 7 C s 155 18.385198 6 C s
271 14.502662 10 C s 126 -10.877203 5 C s
214 -10.321225 8 C px 186 8.582734 7 C py
244 -8.566312 9 C py 127 -8.173268 5 C px
Vector 202 Occ=0.000000D+00 E= 1.143396D+00
MO Center= -6.1D-01, 1.0D+00, -3.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.048018 7 C s 155 -7.057380 6 C s
10 -6.506496 1 C s 126 6.134294 5 C s
271 -5.231754 10 C s 213 -5.023471 8 C s
188 4.852061 7 C s 242 4.285289 9 C s
304 -3.872710 11 C s 43 3.720486 2 C s
Vector 203 Occ=0.000000D+00 E= 1.147005D+00
MO Center= -8.9D-02, -1.2D+00, -9.0D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -14.175428 7 C s 242 -14.050231 9 C s
155 13.966852 6 C s 213 13.630742 8 C s
271 6.974544 10 C s 214 -6.500624 8 C px
126 -6.156962 5 C s 186 6.085677 7 C py
272 5.540727 10 C px 244 -4.629045 9 C py
Vector 204 Occ=0.000000D+00 E= 1.152561D+00
MO Center= -2.6D-01, -8.5D-01, 6.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 10.097786 13 O s 304 8.817084 11 C s
217 8.672997 8 C s 159 -8.237884 6 C s
126 -5.968456 5 C s 271 5.866129 10 C s
272 -5.776033 10 C px 128 4.663809 5 C py
188 -4.619335 7 C s 189 -4.525959 7 C px
Vector 205 Occ=0.000000D+00 E= 1.164444D+00
MO Center= 3.6D-01, -2.8D-01, -1.3D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 13.342317 11 C s 155 -10.492842 6 C s
213 -10.481928 8 C s 271 -7.916628 10 C s
242 6.976834 9 C s 126 5.382250 5 C s
214 5.073447 8 C px 43 5.043730 2 C s
184 4.948813 7 C s 273 4.586804 10 C py
Vector 206 Occ=0.000000D+00 E= 1.173309D+00
MO Center= -1.4D+00, 4.8D-01, -1.6D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 12.869027 5 C s 242 11.287393 9 C s
213 -9.693220 8 C s 155 -9.345203 6 C s
217 7.548505 8 C s 39 5.598987 2 C s
271 -5.203652 10 C s 160 -5.131774 6 C px
244 4.815260 9 C py 159 -4.549509 6 C s
Vector 207 Occ=0.000000D+00 E= 1.176943D+00
MO Center= 2.1D-01, -1.7D+00, -1.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 10.090152 6 C s 184 -7.578890 7 C s
271 6.972484 10 C s 213 6.760842 8 C s
333 -6.163006 12 O s 242 -5.695596 9 C s
305 5.306474 11 C px 217 5.187658 8 C s
362 4.860425 13 O s 159 -4.075183 6 C s
Vector 208 Occ=0.000000D+00 E= 1.190979D+00
MO Center= -4.7D-01, -4.7D-01, -1.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 14.690235 6 C s 126 -12.067702 5 C s
242 -11.594216 9 C s 213 11.488670 8 C s
184 -10.804332 7 C s 271 9.358623 10 C s
157 -6.469357 6 C py 186 6.150944 7 C py
188 -5.906057 7 C s 214 -4.991307 8 C px
Vector 209 Occ=0.000000D+00 E= 1.198057D+00
MO Center= 3.0D-01, -9.9D-01, -3.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 22.211470 9 C s 155 -20.170059 6 C s
184 17.615115 7 C s 271 -15.418778 10 C s
213 -12.847547 8 C s 126 9.932723 5 C s
127 8.607600 5 C px 272 -8.520207 10 C px
243 -7.590697 9 C px 304 7.365637 11 C s
Vector 210 Occ=0.000000D+00 E= 1.201521D+00
MO Center= 8.0D-01, -2.3D-01, 3.7D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.464522 8 C s 271 -5.639247 10 C s
184 4.349873 7 C s 242 4.069444 9 C s
156 -3.891446 6 C px 243 -3.508767 9 C px
238 -3.404445 9 C s 215 -3.188723 8 C py
450 -2.452058 21 H s 273 -2.406104 10 C py
Vector 211 Occ=0.000000D+00 E= 1.209349D+00
MO Center= 2.3D-02, -2.2D-01, -8.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 11.646760 9 C s 155 -10.469754 6 C s
272 -6.559696 10 C px 271 6.417025 10 C s
128 5.360399 5 C py 304 4.986494 11 C s
39 4.822642 2 C s 14 4.349205 1 C s
43 -4.101778 2 C s 126 3.927006 5 C s
Vector 212 Occ=0.000000D+00 E= 1.222231D+00
MO Center= -1.5D+00, 7.2D-01, -2.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.003576 1 C s 43 -12.780917 2 C s
217 8.715481 8 C s 184 6.661424 7 C s
271 -6.071688 10 C s 126 5.751842 5 C s
128 -4.664157 5 C py 159 -4.639104 6 C s
68 -4.415341 3 O s 273 -4.246931 10 C py
Vector 213 Occ=0.000000D+00 E= 1.227628D+00
MO Center= 5.7D-01, 4.8D-01, 1.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 24.489750 5 C s 213 -24.083026 8 C s
184 19.029047 7 C s 273 -10.982167 10 C py
242 9.988300 9 C s 271 -9.149177 10 C s
214 8.752886 8 C px 186 -8.519366 7 C py
244 8.265088 9 C py 155 -7.088038 6 C s
Vector 214 Occ=0.000000D+00 E= 1.237193D+00
MO Center= -9.8D-01, 8.1D-01, 7.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 18.531256 5 C s 213 -14.992931 8 C s
242 11.860764 9 C s 271 -10.697105 10 C s
14 8.197551 1 C s 155 -7.776211 6 C s
184 7.440339 7 C s 273 -6.526019 10 C py
127 6.091041 5 C px 157 5.405031 6 C py
Vector 215 Occ=0.000000D+00 E= 1.238191D+00
MO Center= 6.5D-02, 1.3D-02, -1.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 22.435295 10 C s 184 -18.715196 7 C s
155 15.930441 6 C s 213 13.183381 8 C s
126 -11.414827 5 C s 242 -10.582875 9 C s
300 -8.495089 11 C s 14 6.634780 1 C s
214 -6.640775 8 C px 185 5.932965 7 C px
Vector 216 Occ=0.000000D+00 E= 1.253041D+00
MO Center= -2.3D-01, 3.3D-01, -1.3D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 17.295957 5 C s 273 -14.100756 10 C py
300 -12.126361 11 C s 155 -10.240847 6 C s
213 -8.935601 8 C s 127 8.577481 5 C px
242 7.671143 9 C s 39 -7.267268 2 C s
184 7.141208 7 C s 271 -6.758432 10 C s
Vector 217 Occ=0.000000D+00 E= 1.271140D+00
MO Center= -3.4D-01, 6.9D-03, 3.0D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.869373 8 C s 217 -5.512583 8 C s
126 4.907078 5 C s 159 4.520207 6 C s
450 -4.347637 21 H s 128 -3.646041 5 C py
156 -3.462699 6 C px 304 -3.434057 11 C s
10 -3.385903 1 C s 300 -3.147054 11 C s
Vector 218 Occ=0.000000D+00 E= 1.275099D+00
MO Center= 4.2D-01, 5.9D-01, 1.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 11.679281 7 C s 155 -8.382024 6 C s
271 -7.436873 10 C s 14 6.982244 1 C s
188 -6.098751 7 C s 10 6.029512 1 C s
156 -5.245677 6 C px 217 -4.800465 8 C s
304 4.242004 11 C s 127 4.179115 5 C px
Vector 219 Occ=0.000000D+00 E= 1.287718D+00
MO Center= 2.7D-01, 4.8D-01, 1.3D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.500142 1 C s 242 7.968694 9 C s
44 5.083162 2 C px 43 -5.031961 2 C s
217 -5.026994 8 C s 155 -4.995796 6 C s
215 4.640571 8 C py 185 -4.038075 7 C px
127 3.602852 5 C px 159 3.607657 6 C s
Vector 220 Occ=0.000000D+00 E= 1.299643D+00
MO Center= 9.3D-02, -3.3D-01, 9.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 14.477107 7 C s 304 -12.136524 11 C s
271 10.759458 10 C s 184 -8.732506 7 C s
277 -6.798001 10 C py 128 6.760419 5 C py
213 5.745613 8 C s 219 -5.714693 8 C py
246 -5.728359 9 C s 215 5.592276 8 C py
Vector 221 Occ=0.000000D+00 E= 1.305622D+00
MO Center= 7.4D-01, 3.1D-01, 7.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.688637 5 C s 271 -10.078369 10 C s
39 -7.888909 2 C s 213 -7.917606 8 C s
215 7.038940 8 C py 244 6.777332 9 C py
242 6.325803 9 C s 272 5.517311 10 C px
185 -5.372120 7 C px 188 5.174829 7 C s
Vector 222 Occ=0.000000D+00 E= 1.320727D+00
MO Center= 6.4D-01, -4.7D-01, 1.4D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 19.403480 5 C s 271 -15.135936 10 C s
300 -14.888804 11 C s 242 9.625349 9 C s
217 -9.474585 8 C s 159 9.307633 6 C s
273 -7.873689 10 C py 14 -7.220944 1 C s
188 6.617078 7 C s 219 -5.869633 8 C py
Vector 223 Occ=0.000000D+00 E= 1.326136D+00
MO Center= 6.6D-01, 4.6D-01, 2.3D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 16.592510 5 C s 271 -6.668358 10 C s
217 -6.321326 8 C s 128 -4.711403 5 C py
10 -4.497492 1 C s 101 -4.424217 4 O s
159 4.364109 6 C s 329 -3.988628 12 O s
122 -3.776281 5 C s 273 -3.731990 10 C py
Vector 224 Occ=0.000000D+00 E= 1.335946D+00
MO Center= 9.3D-01, 6.2D-01, 2.9D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.040147 6 C s 184 -10.060428 7 C s
213 7.704176 8 C s 43 -6.663105 2 C s
14 6.127939 1 C s 39 -5.278614 2 C s
128 -4.641273 5 C py 127 -4.271142 5 C px
186 3.863607 7 C py 304 -3.188896 11 C s
Vector 225 Occ=0.000000D+00 E= 1.341539D+00
MO Center= 3.0D-02, 3.3D-01, 2.0D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -18.880576 10 C s 126 17.697808 5 C s
184 16.412232 7 C s 127 15.816387 5 C px
155 -12.724234 6 C s 273 -12.607769 10 C py
213 -12.331386 8 C s 39 8.398751 2 C s
97 7.815296 4 O s 156 -7.513820 6 C px
Vector 226 Occ=0.000000D+00 E= 1.355662D+00
MO Center= -9.9D-01, 6.0D-01, -3.2D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 7.697780 10 C s 39 -5.299567 2 C s
304 -4.734315 11 C s 127 -4.114882 5 C px
159 3.946791 6 C s 126 -3.826452 5 C s
131 -3.832114 5 C px 217 -3.811265 8 C s
188 3.051573 7 C s 215 2.976230 8 C py
Vector 227 Occ=0.000000D+00 E= 1.358733D+00
MO Center= 9.6D-01, 5.3D-01, 1.6D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.903622 7 C s 188 -4.896680 7 C s
156 -4.247647 6 C px 304 4.204594 11 C s
213 4.117649 8 C s 97 -3.916100 4 O s
242 -3.892811 9 C s 217 -3.826137 8 C s
244 -3.563053 9 C py 155 3.019894 6 C s
Vector 228 Occ=0.000000D+00 E= 1.366539D+00
MO Center= 1.3D+00, 5.5D-01, 3.2D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -11.771741 9 C s 213 11.706737 8 C s
155 -7.187530 6 C s 14 -6.046064 1 C s
10 -5.050502 1 C s 43 5.057218 2 C s
244 -4.983569 9 C py 300 4.753892 11 C s
39 -4.373841 2 C s 101 3.795242 4 O s
Vector 229 Occ=0.000000D+00 E= 1.374241D+00
MO Center= 7.5D-01, 4.9D-01, 1.3D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 10.591045 10 C s 155 -6.540556 6 C s
300 -5.036421 11 C s 39 4.728461 2 C s
156 -4.588592 6 C px 185 -4.271596 7 C px
242 -3.791239 9 C s 217 -3.759515 8 C s
184 3.672600 7 C s 159 3.169640 6 C s
Vector 230 Occ=0.000000D+00 E= 1.385220D+00
MO Center= 7.8D-01, 7.5D-02, 1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 10.411063 7 C s 215 10.054170 8 C py
213 -9.782055 8 C s 185 -9.690896 7 C px
156 -9.368880 6 C px 244 8.409855 9 C py
273 -8.267828 10 C py 242 8.206527 9 C s
217 -7.588507 8 C s 159 6.698883 6 C s
Vector 231 Occ=0.000000D+00 E= 1.401501D+00
MO Center= 4.4D-01, 1.9D-01, 1.3D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 19.633921 10 C s 242 -14.408256 9 C s
155 -12.881384 6 C s 126 7.687684 5 C s
217 -6.970067 8 C s 243 6.586522 9 C px
273 6.287894 10 C py 101 -5.521540 4 O s
128 5.254982 5 C py 188 -5.252212 7 C s
Vector 232 Occ=0.000000D+00 E= 1.410093D+00
MO Center= 1.4D-01, -2.0D-02, 1.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.181251 7 C s 39 -7.154994 2 C s
128 -4.689104 5 C py 188 -4.222260 7 C s
272 4.178667 10 C px 271 4.133751 10 C s
14 4.027475 1 C s 248 3.595376 9 C py
180 -3.262173 7 C s 97 -3.158286 4 O s
Vector 233 Occ=0.000000D+00 E= 1.417744D+00
MO Center= -4.9D-01, 9.3D-01, -2.6D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 12.936837 8 C s 155 11.848506 6 C s
242 -11.264641 9 C s 39 8.806007 2 C s
184 -6.681685 7 C s 186 6.377974 7 C py
128 -6.046603 5 C py 272 5.657128 10 C px
43 -5.150264 2 C s 157 -5.174173 6 C py
Vector 234 Occ=0.000000D+00 E= 1.425084D+00
MO Center= 1.8D-01, -3.7D-02, 4.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 13.052347 8 C s 126 11.468260 5 C s
242 -11.523790 9 C s 184 -10.613043 7 C s
214 -5.640174 8 C px 272 3.972617 10 C px
39 -3.588690 2 C s 186 3.457222 7 C py
273 -3.378368 10 C py 127 3.267404 5 C px
Vector 235 Occ=0.000000D+00 E= 1.431834D+00
MO Center= -1.5D+00, 7.4D-01, 1.9D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.088662 8 C s 271 -6.006708 10 C s
272 -5.721980 10 C px 10 5.586392 1 C s
14 5.227621 1 C s 126 4.138048 5 C s
243 -3.451300 9 C px 358 3.330971 13 O s
6 -3.061934 1 C s 301 3.003422 11 C px
Vector 236 Occ=0.000000D+00 E= 1.434399D+00
MO Center= -1.5D+00, 4.8D-01, 1.3D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 9.810275 8 C s 184 -8.786676 7 C s
271 -7.355860 10 C s 273 -5.741924 10 C py
217 -5.354654 8 C s 127 5.006555 5 C px
128 -4.547911 5 C py 97 4.259880 4 O s
186 4.010193 7 C py 215 4.022100 8 C py
Vector 237 Occ=0.000000D+00 E= 1.443646D+00
MO Center= 7.5D-01, 4.5D-01, 1.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.528787 6 C s 184 -7.269555 7 C s
242 -6.037389 9 C s 218 -5.823228 8 C px
185 5.435360 7 C px 43 -5.362441 2 C s
156 5.322924 6 C px 14 4.285770 1 C s
213 -3.972414 8 C s 217 3.747009 8 C s
Vector 238 Occ=0.000000D+00 E= 1.452023D+00
MO Center= -5.1D-01, 2.6D-01, 1.8D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 11.804907 8 C s 242 -10.069035 9 C s
39 -8.374919 2 C s 43 -7.820911 2 C s
14 7.721546 1 C s 300 -7.672827 11 C s
271 7.277123 10 C s 159 -6.674494 6 C s
272 6.583294 10 C px 213 6.440741 8 C s
Vector 239 Occ=0.000000D+00 E= 1.457202D+00
MO Center= -1.1D+00, 6.8D-01, 7.1D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.402146 2 C s 39 7.336708 2 C s
242 -6.862967 9 C s 14 -6.136411 1 C s
272 5.828921 10 C px 300 -5.610681 11 C s
10 -5.080176 1 C s 127 4.346381 5 C px
128 -3.998585 5 C py 68 3.525621 3 O s
Vector 240 Occ=0.000000D+00 E= 1.469116D+00
MO Center= -1.6D+00, 7.6D-01, -9.4D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 6.907900 10 C s 68 6.412008 3 O s
40 -4.464651 2 C px 6 -4.244583 1 C s
242 -4.121141 9 C s 304 3.959113 11 C s
215 -3.774753 8 C py 126 3.752641 5 C s
10 3.678801 1 C s 29 -3.458017 1 C dzz
Vector 241 Occ=0.000000D+00 E= 1.482638D+00
MO Center= 2.2D-01, 3.8D-01, 1.7D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -7.630186 9 C s 128 7.145704 5 C py
271 6.778937 10 C s 39 6.135942 2 C s
184 6.119038 7 C s 126 5.571919 5 C s
215 -5.278214 8 C py 156 4.729251 6 C px
157 4.411745 6 C py 185 4.350035 7 C px
Vector 242 Occ=0.000000D+00 E= 1.517153D+00
MO Center= 4.6D-01, 6.1D-01, 2.6D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 29.242877 5 C s 271 -25.457501 10 C s
155 -23.353636 6 C s 242 14.425473 9 C s
184 12.340697 7 C s 213 -10.245446 8 C s
304 -8.876208 11 C s 188 8.606203 7 C s
159 8.455653 6 C s 190 -7.700657 7 C py
Vector 243 Occ=0.000000D+00 E= 1.520486D+00
MO Center= -4.2D-03, 7.3D-01, -4.5D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 15.093871 5 C s 271 -13.021946 10 C s
39 11.901099 2 C s 300 11.655652 11 C s
14 -10.341790 1 C s 155 -9.477901 6 C s
242 8.107826 9 C s 101 -7.595501 4 O s
43 7.465726 2 C s 184 6.688925 7 C s
Vector 244 Occ=0.000000D+00 E= 1.523757D+00
MO Center= 9.7D-01, 1.2D+00, 3.3D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 11.834162 7 C s 213 -10.410361 8 C s
155 -9.852822 6 C s 126 7.690208 5 C s
272 6.530104 10 C px 128 -5.318956 5 C py
271 -4.939582 10 C s 43 -4.772508 2 C s
304 4.402711 11 C s 131 -3.976839 5 C px
Vector 245 Occ=0.000000D+00 E= 1.545350D+00
MO Center= 2.9D-01, -4.1D-01, 6.7D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 19.996273 5 C s 271 -12.685874 10 C s
300 9.881210 11 C s 273 -7.819504 10 C py
128 -7.267564 5 C py 362 -6.827353 13 O s
272 6.555995 10 C px 301 -5.551269 11 C px
329 5.511059 12 O s 10 -5.380777 1 C s
Vector 246 Occ=0.000000D+00 E= 1.554423D+00
MO Center= -1.9D-01, -9.3D-03, -1.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 20.535293 5 C s 271 -18.761433 10 C s
242 16.422654 9 C s 213 -11.907931 8 C s
155 -11.565955 6 C s 127 10.907334 5 C px
273 -10.804082 10 C py 184 10.713988 7 C s
10 8.787745 1 C s 14 5.359581 1 C s
Vector 247 Occ=0.000000D+00 E= 1.560722D+00
MO Center= -6.6D-03, 7.4D-01, 6.4D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.472808 5 C s 188 9.520600 7 C s
271 -8.857162 10 C s 272 8.306619 10 C px
304 -7.908477 11 C s 14 -7.675982 1 C s
10 -7.180442 1 C s 39 7.034417 2 C s
184 -5.651722 7 C s 128 -5.445285 5 C py
Vector 248 Occ=0.000000D+00 E= 1.564919D+00
MO Center= -1.2D+00, 3.6D-01, 3.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.244992 1 C s 155 10.627752 6 C s
43 -10.256141 2 C s 217 10.227143 8 C s
272 8.903380 10 C px 128 -8.182625 5 C py
159 -6.203516 6 C s 160 -6.195266 6 C px
131 4.267684 5 C px 243 4.268305 9 C px
Vector 249 Occ=0.000000D+00 E= 1.587429D+00
MO Center= 4.4D-01, -4.0D-01, 1.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 15.930946 9 C s 217 15.584546 8 C s
213 -11.504090 8 C s 273 10.930874 10 C py
159 -10.839113 6 C s 160 -9.739600 6 C px
184 8.824714 7 C s 14 -7.684874 1 C s
128 7.252578 5 C py 272 -6.937850 10 C px
Vector 250 Occ=0.000000D+00 E= 1.605629D+00
MO Center= -1.0D+00, 6.3D-02, 6.8D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 13.732810 10 C px 128 -11.987627 5 C py
126 11.158910 5 C s 39 -8.014424 2 C s
242 -7.901660 9 C s 14 -7.775098 1 C s
273 -7.635438 10 C py 271 -7.117598 10 C s
243 6.397068 9 C px 217 -6.266393 8 C s
Vector 251 Occ=0.000000D+00 E= 1.633230D+00
MO Center= -4.9D-01, -4.2D-01, -1.7D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 18.201662 6 C s 126 -14.694271 5 C s
184 -12.947792 7 C s 242 -12.655107 9 C s
213 10.897095 8 C s 271 8.590644 10 C s
127 -8.174661 5 C px 10 8.007729 1 C s
97 -7.562670 4 O s 157 -6.321555 6 C py
Vector 252 Occ=0.000000D+00 E= 1.646123D+00
MO Center= 3.6D-01, -8.8D-01, -1.2D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -5.518339 10 C s 10 5.319639 1 C s
300 4.968090 11 C s 329 3.236497 12 O s
101 -3.109825 4 O s 40 3.011885 2 C px
97 -2.952701 4 O s 213 -2.819819 8 C s
184 -2.805639 7 C s 14 -2.698812 1 C s
Vector 253 Occ=0.000000D+00 E= 1.657031D+00
MO Center= 8.8D-01, -9.2D-01, -5.7D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 10.082481 10 C px 242 -8.483729 9 C s
271 8.486800 10 C s 128 -8.261814 5 C py
243 7.324730 9 C px 155 6.943621 6 C s
126 -5.856395 5 C s 300 -5.326340 11 C s
157 -5.172579 6 C py 97 -5.001230 4 O s
Vector 254 Occ=0.000000D+00 E= 1.675913D+00
MO Center= 5.6D-01, 4.2D-01, 1.7D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 12.413045 5 C s 271 -10.287411 10 C s
272 7.093604 10 C px 128 -5.189092 5 C py
302 4.951537 11 C py 39 3.686186 2 C s
10 -3.538158 1 C s 184 3.284366 7 C s
101 -3.051787 4 O s 329 2.986491 12 O s
Vector 255 Occ=0.000000D+00 E= 1.692293D+00
MO Center= 8.1D-01, 5.2D-01, 2.6D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
273 7.541345 10 C py 14 -5.331992 1 C s
126 -5.309331 5 C s 271 5.320597 10 C s
128 5.250034 5 C py 43 5.106464 2 C s
127 -5.021827 5 C px 156 4.565806 6 C px
300 4.138875 11 C s 213 2.988316 8 C s
Vector 256 Occ=0.000000D+00 E= 1.712109D+00
MO Center= -1.0D+00, 4.2D-01, -6.5D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.087266 2 C s 101 -6.882777 4 O s
126 6.041071 5 C s 10 -5.778938 1 C s
35 -4.812374 2 C s 304 -4.794711 11 C s
6 4.699068 1 C s 188 4.486532 7 C s
58 -3.770177 2 C dzz 14 3.712623 1 C s
Vector 257 Occ=0.000000D+00 E= 1.731459D+00
MO Center= -6.5D-01, 1.7D-01, 1.9D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 12.062929 5 C s 271 -8.878348 10 C s
217 6.816418 8 C s 184 6.709048 7 C s
155 -6.395584 6 C s 160 -6.087106 6 C px
242 5.560383 9 C s 39 5.277502 2 C s
188 4.813834 7 C s 213 -4.467012 8 C s
Vector 258 Occ=0.000000D+00 E= 1.770615D+00
MO Center= 6.8D-01, 6.0D-01, 2.2D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.843434 2 C s 127 -5.868584 5 C px
273 4.819538 10 C py 101 -4.744883 4 O s
97 -4.297410 4 O s 155 3.611502 6 C s
14 -3.569382 1 C s 43 3.467870 2 C s
300 2.983338 11 C s 439 2.788561 20 H s
Vector 259 Occ=0.000000D+00 E= 1.784733D+00
MO Center= -6.4D-01, -1.8D-01, -9.2D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 4.157460 10 C s 43 -2.984110 2 C s
155 2.775794 6 C s 128 2.281114 5 C py
10 2.133163 1 C s 169 -2.015093 6 C dxx
101 -1.987826 4 O s 213 1.903762 8 C s
14 1.891650 1 C s 304 -1.737040 11 C s
Vector 260 Occ=0.000000D+00 E= 1.829330D+00
MO Center= -9.9D-01, 7.0D-01, -3.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 5.756198 9 C s 272 -4.925469 10 C px
128 3.687459 5 C py 271 -3.632304 10 C s
126 2.939020 5 C s 39 -2.863439 2 C s
243 -2.765274 9 C px 14 2.486361 1 C s
43 -2.432082 2 C s 301 2.435814 11 C px
Vector 261 Occ=0.000000D+00 E= 1.855426D+00
MO Center= -2.8D-01, -1.1D+00, -1.5D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.304305 5 C s 155 -4.852145 6 C s
128 4.795302 5 C py 217 4.089940 8 C s
157 3.305781 6 C py 39 3.146671 2 C s
159 -2.925204 6 C s 300 2.872015 11 C s
14 -2.632815 1 C s 362 -2.644512 13 O s
Vector 262 Occ=0.000000D+00 E= 1.891488D+00
MO Center= -5.8D-01, -3.1D-01, -2.5D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.345601 4 O s 217 5.305689 8 C s
126 -4.758464 5 C s 160 -3.927373 6 C px
450 -3.798501 21 H s 271 3.750388 10 C s
188 3.590107 7 C s 362 3.533457 13 O s
300 -3.336886 11 C s 43 -3.061898 2 C s
Vector 263 Occ=0.000000D+00 E= 1.927042D+00
MO Center= 1.5D+00, 2.0D-01, 2.4D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 7.229871 10 C px 126 6.306273 5 C s
128 -6.172754 5 C py 273 -4.750130 10 C py
271 -4.450354 10 C s 185 -4.283140 7 C px
156 -4.089191 6 C px 242 -4.061886 9 C s
243 3.917425 9 C px 213 3.798869 8 C s
Vector 264 Occ=0.000000D+00 E= 1.956293D+00
MO Center= 7.4D-01, -3.7D-01, -6.9D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 5.511170 9 C s 215 3.510764 8 C py
273 -3.300609 10 C py 185 -3.153995 7 C px
228 3.016474 8 C dxy 213 -2.741203 8 C s
155 -2.616851 6 C s 244 2.490829 9 C py
317 -2.401327 11 C dyy 314 -2.364807 11 C dxx
Vector 265 Occ=0.000000D+00 E= 1.982964D+00
MO Center= 1.2D+00, -6.0D-01, 1.1D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 8.303359 9 C s 213 -5.851303 8 C s
271 -5.544912 10 C s 257 5.432380 9 C dxy
286 4.111975 10 C dxy 273 -3.523435 10 C py
228 3.253201 8 C dxy 244 3.153143 9 C py
126 3.119964 5 C s 214 2.723625 8 C px
Vector 266 Occ=0.000000D+00 E= 2.026106D+00
MO Center= 1.5D+00, 1.4D+00, 4.5D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 13.083263 7 C s 155 -10.381607 6 C s
213 -9.962816 8 C s 242 7.987684 9 C s
199 -5.978760 7 C dxy 127 5.148508 5 C px
170 -5.108740 6 C dxy 214 5.103231 8 C px
272 -4.725666 10 C px 156 -4.685223 6 C px
Vector 267 Occ=0.000000D+00 E= 2.040346D+00
MO Center= 1.9D+00, -1.9D-01, 1.4D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 4.649140 8 C s 213 3.715348 8 C s
286 3.312113 10 C dxy 256 -2.827556 9 C dxx
159 -2.533869 6 C s 230 2.321266 8 C dyy
257 2.320979 9 C dxy 244 -2.186594 9 C py
160 -2.025127 6 C px 170 -1.937637 6 C dxy
Vector 268 Occ=0.000000D+00 E= 2.044268D+00
MO Center= -1.3D+00, 8.8D-01, -2.5D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.691860 6 C s 128 -5.165707 5 C py
242 -4.735327 9 C s 213 4.114962 8 C s
272 3.839974 10 C px 126 -3.533223 5 C s
157 -3.277764 6 C py 184 -3.180743 7 C s
217 -3.071462 8 C s 304 -2.976237 11 C s
Vector 269 Occ=0.000000D+00 E= 2.075926D+00
MO Center= -9.9D-01, -1.7D-01, -2.2D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 2.120117 10 C dxx 271 2.078238 10 C s
213 2.054542 8 C s 143 -1.780268 5 C dyy
242 -1.770622 9 C s 184 -1.646653 7 C s
362 -1.632812 13 O s 101 1.366526 4 O s
316 1.360924 11 C dxz 217 -1.345957 8 C s
Vector 270 Occ=0.000000D+00 E= 2.092645D+00
MO Center= 3.5D-01, -6.0D-01, 1.5D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 8.439205 6 C s 213 7.374444 8 C s
184 -7.269663 7 C s 242 -6.968592 9 C s
300 5.998589 11 C s 127 -5.123009 5 C px
288 4.510809 10 C dyy 238 -4.454830 9 C s
272 4.418168 10 C px 285 4.395094 10 C dxx
Vector 271 Occ=0.000000D+00 E= 2.125318D+00
MO Center= -1.1D+00, 1.9D-01, -3.2D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.065385 8 C s 97 4.966857 4 O s
160 -4.070678 6 C px 101 3.751413 4 O s
159 -3.312790 6 C s 10 -3.293865 1 C s
188 2.712645 7 C s 54 2.652669 2 C dxy
131 2.387397 5 C px 99 2.368945 4 O py
Vector 272 Occ=0.000000D+00 E= 2.163794D+00
MO Center= -3.2D-01, -5.9D-01, 1.5D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
273 4.750086 10 C py 271 4.609095 10 C s
128 4.529790 5 C py 288 4.113534 10 C dyy
439 4.017663 20 H s 127 -3.809432 5 C px
259 -3.787500 9 C dyy 126 -3.231965 5 C s
227 3.183036 8 C dxx 140 -3.077859 5 C dxx
Vector 273 Occ=0.000000D+00 E= 2.203472D+00
MO Center= 2.8D-01, -1.8D+00, -1.3D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 3.333383 11 C s 273 2.989951 10 C py
97 2.883619 4 O s 131 -2.409162 5 C px
127 -2.347974 5 C px 140 -2.158024 5 C dxx
40 -2.077162 2 C px 172 2.084911 6 C dyy
288 2.085822 10 C dyy 122 -2.005527 5 C s
Vector 274 Occ=0.000000D+00 E= 2.209527D+00
MO Center= 4.2D-01, 4.0D-01, 3.0D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 5.683302 6 C s 180 -5.550991 7 C s
409 -5.416941 17 H s 169 5.372817 6 C dxx
201 -5.065258 7 C dyy 419 4.883554 18 H s
172 4.723509 6 C dyy 97 4.535237 4 O s
126 4.152009 5 C s 257 -4.171221 9 C dxy
Vector 275 Occ=0.000000D+00 E= 2.272445D+00
MO Center= 8.3D-01, 3.8D-01, 3.3D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 10.270769 8 C dxx 429 -9.146447 19 H s
209 7.617000 8 C s 439 6.575556 20 H s
259 -6.219257 9 C dyy 201 -5.649349 7 C dyy
238 -5.541143 9 C s 419 5.129489 18 H s
180 -5.057597 7 C s 213 -4.761190 8 C s
Vector 276 Occ=0.000000D+00 E= 2.293774D+00
MO Center= -3.3D-02, 1.7D-02, 2.1D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
419 -6.874876 18 H s 201 6.607196 7 C dyy
227 -6.146579 8 C dxx 180 5.635170 7 C s
43 5.417352 2 C s 429 5.283592 19 H s
209 -4.805212 8 C s 199 4.605584 7 C dxy
14 -4.504514 1 C s 151 -4.330732 6 C s
Vector 277 Occ=0.000000D+00 E= 2.378707D+00
MO Center= 4.9D-01, -2.8D-01, 2.5D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 10.808308 6 C dxy 419 -9.881219 18 H s
184 -9.404803 7 C s 199 9.366407 7 C dxy
409 8.871560 17 H s 227 -8.477119 8 C dxx
429 8.257025 19 H s 201 7.730903 7 C dyy
213 7.269878 8 C s 257 -7.067525 9 C dxy
Vector 278 Occ=0.000000D+00 E= 2.398080D+00
MO Center= -3.8D-01, -1.3D+00, 9.1D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 11.550852 13 O s 449 -6.148629 21 H s
97 -4.914091 4 O s 360 4.750375 13 O py
242 4.543636 9 C s 213 -3.572782 8 C s
271 3.589409 10 C s 439 3.451243 20 H s
302 -3.130670 11 C py 333 -3.134126 12 O s
Vector 279 Occ=0.000000D+00 E= 2.455781D+00
MO Center= -4.2D-01, -2.8D-01, 1.5D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.239380 5 C s 213 -7.295328 8 C s
184 7.222482 7 C s 170 -6.515938 6 C dxy
199 -5.554810 7 C dxy 419 5.315680 18 H s
257 5.178318 9 C dxy 155 -5.135683 6 C s
429 -4.927986 19 H s 409 -4.851389 17 H s
Vector 280 Occ=0.000000D+00 E= 2.476971D+00
MO Center= -1.3D-01, -8.9D-01, 1.3D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 5.906588 9 C dxy 286 5.828278 10 C dxy
358 4.620948 13 O s 242 3.675480 9 C s
439 3.591054 20 H s 126 -3.384966 5 C s
14 3.305023 1 C s 301 2.624681 11 C px
97 2.588814 4 O s 98 2.537896 4 O px
Vector 281 Occ=0.000000D+00 E= 2.507379D+00
MO Center= -1.1D+00, 4.0D-01, -5.4D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.322165 4 O s 155 -8.865136 6 C s
358 7.297855 13 O s 127 6.481152 5 C px
170 -5.400146 6 C dxy 184 5.238496 7 C s
409 -5.205740 17 H s 242 5.119276 9 C s
273 -4.655640 10 C py 140 -4.337404 5 C dxx
Vector 282 Occ=0.000000D+00 E= 2.586363D+00
MO Center= -5.5D-01, 2.5D-01, -6.8D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.165564 3 O s 329 5.501404 12 O s
242 4.630314 9 C s 213 -3.941464 8 C s
217 -3.802980 8 C s 227 3.586521 8 C dxx
184 3.406639 7 C s 238 -3.252629 9 C s
429 -3.186900 19 H s 155 -3.143752 6 C s
Vector 283 Occ=0.000000D+00 E= 2.617426D+00
MO Center= 2.6D-02, -9.1D-01, -5.2D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 8.712682 12 O s 68 -7.134684 3 O s
43 -4.912738 2 C s 126 4.337514 5 C s
14 3.976455 1 C s 213 -3.901128 8 C s
227 3.674561 8 C dxx 302 3.667497 11 C py
439 3.557324 20 H s 257 3.347781 9 C dxy
Vector 284 Occ=0.000000D+00 E= 2.634743D+00
MO Center= -1.3D+00, 6.1D-01, -1.9D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.237853 3 O s 155 3.183792 6 C s
14 3.164429 1 C s 358 -3.115831 13 O s
170 2.843019 6 C dxy 272 2.796601 10 C px
141 2.765793 5 C dxy 242 -2.695045 9 C s
140 2.507944 5 C dxx 409 2.409885 17 H s
Vector 285 Occ=0.000000D+00 E= 2.663619D+00
MO Center= 5.4D-01, -9.9D-01, -3.0D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 6.236121 12 O s 126 4.332351 5 C s
314 -3.522894 11 C dxx 140 -3.234597 5 C dxx
217 3.119107 8 C s 296 -3.040549 11 C s
331 2.818695 12 O py 159 -2.456279 6 C s
301 -2.403120 11 C px 122 -2.338293 5 C s
Vector 286 Occ=0.000000D+00 E= 2.684297D+00
MO Center= 1.4D+00, -2.2D-01, 1.3D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.400175 1 C s 217 -2.409385 8 C s
329 -2.384227 12 O s 314 2.183356 11 C dxx
126 -2.022299 5 C s 286 1.964641 10 C dxy
44 1.806817 2 C px 257 1.666709 9 C dxy
302 -1.638642 11 C py 429 -1.615156 19 H s
Vector 287 Occ=0.000000D+00 E= 2.708732D+00
MO Center= -4.0D-01, -1.1D+00, 7.1D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 4.228266 11 C s 450 4.174487 21 H s
315 -4.086672 11 C dxy 362 -3.709759 13 O s
188 -3.436762 7 C s 449 -2.790202 21 H s
68 2.475067 3 O s 217 -2.126489 8 C s
285 -2.129593 10 C dxx 141 2.081284 5 C dxy
Vector 288 Occ=0.000000D+00 E= 2.777287D+00
MO Center= -2.4D+00, 2.4D-01, 1.2D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 2.939595 8 C s 358 -2.815732 13 O s
379 -2.761762 14 H s 304 -2.674303 11 C s
188 2.545018 7 C s 362 2.496919 13 O s
131 2.383268 5 C px 130 -2.054713 5 C s
389 1.953790 15 H s 160 -1.895757 6 C px
Vector 289 Occ=0.000000D+00 E= 2.825457D+00
MO Center= 1.8D+00, 1.0D+00, 3.5D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 1.892536 8 C s 159 -1.244064 6 C s
160 -1.238724 6 C px 183 -1.161563 7 C pz
39 -1.072134 2 C s 179 0.867268 7 C pz
241 0.862512 9 C pz 161 -0.791192 6 C py
189 -0.776312 7 C px 131 0.758894 5 C px
Vector 290 Occ=0.000000D+00 E= 2.835242D+00
MO Center= -5.7D-01, 6.9D-01, -1.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.502306 8 C s 159 -4.525422 6 C s
14 3.877180 1 C s 160 -3.600053 6 C px
131 3.303437 5 C px 97 -3.000104 4 O s
43 -2.895309 2 C s 399 -2.667331 16 H s
189 -2.649051 7 C px 190 2.409129 7 C py
Vector 291 Occ=0.000000D+00 E= 2.844926D+00
MO Center= 8.3D-02, 7.9D-01, 4.1D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.158578 8 C s 159 -4.264164 6 C s
43 -3.552049 2 C s 160 -3.151788 6 C px
189 -2.642780 7 C px 399 -2.500382 16 H s
190 2.314772 7 C py 14 2.161071 1 C s
161 -1.933381 6 C py 213 1.925622 8 C s
Vector 292 Occ=0.000000D+00 E= 2.864052D+00
MO Center= 3.4D-01, -4.6D-01, 1.9D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 3.770500 8 C s 43 -3.321828 2 C s
14 3.095080 1 C s 358 2.873058 13 O s
450 -2.430220 21 H s 155 2.255947 6 C s
188 2.253123 7 C s 429 2.143834 19 H s
304 -2.041745 11 C s 273 -1.996586 10 C py
Vector 293 Occ=0.000000D+00 E= 2.871144D+00
MO Center= 1.6D+00, 8.8D-01, 2.7D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 4.563142 8 C s 188 4.429727 7 C s
97 -3.617636 4 O s 271 3.380779 10 C s
429 3.139694 19 H s 304 -3.096704 11 C s
127 -2.880777 5 C px 419 2.623918 18 H s
409 2.462582 17 H s 160 -2.300747 6 C px
Vector 294 Occ=0.000000D+00 E= 2.898172D+00
MO Center= -1.2D-01, -6.1D-01, 1.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
450 2.702532 21 H s 39 -2.346476 2 C s
101 2.295371 4 O s 126 -1.912925 5 C s
358 -1.883499 13 O s 14 -1.866171 1 C s
217 -1.760438 8 C s 188 -1.712253 7 C s
399 -1.578548 16 H s 317 1.360257 11 C dyy
Vector 295 Occ=0.000000D+00 E= 2.913423D+00
MO Center= -9.9D-01, 5.1D-01, -2.1D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
450 2.280288 21 H s 188 -1.920935 7 C s
217 -1.624496 8 C s 304 1.564651 11 C s
271 -1.529221 10 C s 43 1.500607 2 C s
97 1.507390 4 O s 160 1.426409 6 C px
126 1.385738 5 C s 103 1.310857 4 O py
Vector 296 Occ=0.000000D+00 E= 2.930832D+00
MO Center= 1.9D-01, -4.3D-01, -9.0D-03, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 5.234872 8 C s 160 -3.295782 6 C px
188 2.827099 7 C s 155 2.711754 6 C s
14 2.449355 1 C s 101 2.450212 4 O s
159 -2.440270 6 C s 131 2.275630 5 C px
304 -2.161854 11 C s 39 -2.148024 2 C s
Vector 297 Occ=0.000000D+00 E= 2.975390D+00
MO Center= -1.2D+00, 3.4D-01, -1.4D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.558155 1 C s 43 -5.419094 2 C s
97 -2.936195 4 O s 39 2.554418 2 C s
44 2.298176 2 C px 68 -2.194420 3 O s
389 2.039449 15 H s 399 1.988746 16 H s
6 -1.790153 1 C s 188 -1.474454 7 C s
Vector 298 Occ=0.000000D+00 E= 2.989195D+00
MO Center= -4.0D-01, 3.1D-01, 1.2D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.134240 2 C s 14 -6.440288 1 C s
131 2.419723 5 C px 184 -2.255701 7 C s
68 2.219819 3 O s 419 -2.210422 18 H s
188 1.799229 7 C s 130 -1.656528 5 C s
213 1.579654 8 C s 6 1.549606 1 C s
Vector 299 Occ=0.000000D+00 E= 3.001190D+00
MO Center= 1.4D+00, 5.7D-01, 2.8D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 5.171110 10 C s 126 -4.267515 5 C s
273 3.249546 10 C py 127 -3.118440 5 C px
429 -2.828387 19 H s 409 2.707069 17 H s
419 2.697483 18 H s 439 -2.472880 20 H s
156 2.352832 6 C px 244 -2.285749 9 C py
Vector 300 Occ=0.000000D+00 E= 3.065669D+00
MO Center= 1.4D+00, 7.2D-01, 2.9D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 3.645864 9 C s 155 3.624841 6 C s
244 2.834525 9 C py 97 2.782259 4 O s
409 2.771127 17 H s 184 -2.528402 7 C s
273 -2.299052 10 C py 157 -2.181925 6 C py
271 -2.063199 10 C s 213 -1.942026 8 C s
Vector 301 Occ=0.000000D+00 E= 3.087279D+00
MO Center= -3.3D-01, 6.2D-01, 7.1D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.297212 5 C s 217 5.023958 8 C s
155 -4.657431 6 C s 97 4.598928 4 O s
68 -3.967013 3 O s 184 3.664585 7 C s
10 -3.162955 1 C s 188 3.163977 7 C s
160 -3.052886 6 C px 101 -2.963674 4 O s
Vector 302 Occ=0.000000D+00 E= 3.091801D+00
MO Center= 1.0D+00, 4.2D-01, 2.7D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 4.910405 9 C s 155 3.566785 6 C s
213 -3.534582 8 C s 439 3.543895 20 H s
217 -3.325275 8 C s 244 2.820604 9 C py
409 2.688193 17 H s 429 -2.551957 19 H s
157 -2.493418 6 C py 214 2.430874 8 C px
Vector 303 Occ=0.000000D+00 E= 3.130902D+00
MO Center= -1.1D+00, 9.5D-01, -2.0D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.049501 3 O s 72 -3.431977 3 O s
10 -2.979737 1 C s 379 2.709330 14 H s
389 2.699328 15 H s 43 2.634380 2 C s
217 2.015957 8 C s 39 1.984846 2 C s
242 1.505154 9 C s 184 1.484341 7 C s
Vector 304 Occ=0.000000D+00 E= 3.138566D+00
MO Center= 3.5D-02, 7.3D-01, 6.9D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.518664 4 O s 39 -2.288406 2 C s
68 1.811647 3 O s 131 -1.734830 5 C px
43 -1.662822 2 C s 155 -1.639879 6 C s
379 1.537307 14 H s 72 -1.335609 3 O s
101 1.332519 4 O s 127 1.179088 5 C px
Vector 305 Occ=0.000000D+00 E= 3.156308D+00
MO Center= -2.7D+00, 6.2D-01, -5.5D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
389 2.526005 15 H s 155 1.504472 6 C s
213 1.425131 8 C s 379 -1.082942 14 H s
27 -1.076309 1 C dyy 39 -1.041345 2 C s
10 -1.015498 1 C s 128 -0.937924 5 C py
272 0.873360 10 C px 13 0.859412 1 C pz
Vector 306 Occ=0.000000D+00 E= 3.163678D+00
MO Center= 4.1D-01, 3.8D-01, 2.2D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.652400 5 C s 97 6.022191 4 O s
242 5.509020 9 C s 155 -5.307272 6 C s
213 -4.621561 8 C s 271 -3.864087 10 C s
184 3.769539 7 C s 127 2.661017 5 C px
68 -2.553120 3 O s 101 -2.457345 4 O s
Vector 307 Occ=0.000000D+00 E= 3.174918D+00
MO Center= 1.3D+00, 5.7D-01, 2.6D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.234213 5 C s 68 -1.446291 3 O s
43 -1.357093 2 C s 273 -1.293592 10 C py
131 -1.187473 5 C px 155 -1.151359 6 C s
127 1.128873 5 C px 213 -1.114153 8 C s
242 1.103669 9 C s 101 -1.095298 4 O s
Vector 308 Occ=0.000000D+00 E= 3.184928D+00
MO Center= -4.8D-01, 7.4D-01, -4.6D-03, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.058482 2 C s 68 3.678849 3 O s
10 3.360728 1 C s 39 2.590575 2 C s
127 2.337720 5 C px 358 2.187193 13 O s
379 -2.137514 14 H s 97 2.007455 4 O s
40 1.983857 2 C px 14 -1.959639 1 C s
Vector 309 Occ=0.000000D+00 E= 3.217775D+00
MO Center= 5.4D-01, -1.5D+00, -1.3D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 7.415268 12 O s 358 -4.531834 13 O s
272 2.555515 10 C px 362 2.374177 13 O s
333 -2.255811 12 O s 126 2.230438 5 C s
97 -2.192730 4 O s 305 2.168659 11 C px
348 -2.122996 12 O dzz 343 -1.980777 12 O dxx
Vector 310 Occ=0.000000D+00 E= 3.234234D+00
MO Center= -1.9D+00, 6.5D-01, -1.8D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.863093 3 O s 126 -3.288597 5 C s
329 -2.560184 12 O s 217 -2.378340 8 C s
10 -2.000071 1 C s 399 1.939588 16 H s
213 -1.834641 8 C s 159 1.496898 6 C s
160 1.455611 6 C px 39 -1.435077 2 C s
Vector 311 Occ=0.000000D+00 E= 3.251413D+00
MO Center= -4.7D-02, 4.8D-01, 2.7D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.448256 5 C s 97 5.323458 4 O s
127 4.198508 5 C px 184 3.567108 7 C s
271 -3.422535 10 C s 155 -3.299582 6 C s
68 3.103195 3 O s 101 -2.931115 4 O s
156 -2.464197 6 C px 409 -2.386034 17 H s
Vector 312 Occ=0.000000D+00 E= 3.284138D+00
MO Center= 1.2D+00, 5.8D-01, 2.2D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.810530 4 O s 127 2.523690 5 C px
213 -2.233339 8 C s 43 2.067330 2 C s
155 -1.975399 6 C s 271 -1.946258 10 C s
40 1.739355 2 C px 329 1.712269 12 O s
10 1.568952 1 C s 101 -1.534519 4 O s
Vector 313 Occ=0.000000D+00 E= 3.287076D+00
MO Center= -2.2D-02, -6.8D-01, 8.4D-03, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 4.047635 12 O s 213 4.022827 8 C s
358 3.257164 13 O s 155 3.176600 6 C s
242 -3.098643 9 C s 184 -3.045784 7 C s
140 2.579085 5 C dxx 304 2.551159 11 C s
439 -2.370945 20 H s 257 -2.251442 9 C dxy
Vector 314 Occ=0.000000D+00 E= 3.298195D+00
MO Center= 5.8D-01, 4.4D-03, 1.4D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.726023 6 C s 126 1.947033 5 C s
101 -1.449339 4 O s 358 1.455273 13 O s
419 -1.384811 18 H s 329 -1.343625 12 O s
286 -1.271612 10 C dxy 300 -1.225051 11 C s
14 1.215510 1 C s 257 -1.191638 9 C dxy
Vector 315 Occ=0.000000D+00 E= 3.315516D+00
MO Center= 1.2D+00, 5.3D-01, 1.6D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.389569 6 C s 184 -3.713385 7 C s
68 -3.197282 3 O s 358 2.486360 13 O s
43 -2.449434 2 C s 300 -2.447502 11 C s
14 2.262870 1 C s 97 -2.028257 4 O s
429 1.900125 19 H s 271 1.881336 10 C s
Vector 316 Occ=0.000000D+00 E= 3.329863D+00
MO Center= 1.0D+00, -1.4D-01, 1.8D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.641585 5 C s 273 -3.200409 10 C py
43 -3.033959 2 C s 128 -2.568399 5 C py
217 -2.506188 8 C s 131 -2.485257 5 C px
300 -2.368253 11 C s 39 -2.287211 2 C s
155 2.228865 6 C s 159 1.946228 6 C s
Vector 317 Occ=0.000000D+00 E= 3.340868D+00
MO Center= 7.9D-01, -2.2D-01, 1.4D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 2.905280 8 C s 217 -2.881827 8 C s
126 -2.626825 5 C s 14 2.149664 1 C s
329 -1.850720 12 O s 272 -1.683663 10 C px
419 -1.571592 18 H s 127 1.520311 5 C px
188 -1.507527 7 C s 10 1.457250 1 C s
Vector 318 Occ=0.000000D+00 E= 3.346815D+00
MO Center= 4.2D-02, 2.6D-01, 2.6D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.391714 5 C s 273 -3.169379 10 C py
272 2.880598 10 C px 128 -2.293954 5 C py
188 1.797774 7 C s 184 -1.746540 7 C s
127 1.635691 5 C px 301 -1.634500 11 C px
358 -1.591797 13 O s 242 -1.443499 9 C s
Vector 319 Occ=0.000000D+00 E= 3.362832D+00
MO Center= 4.8D-01, 2.8D-01, 1.0D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.625092 9 C s 271 -3.405758 10 C s
126 -2.875024 5 C s 243 -2.809148 9 C px
184 2.788431 7 C s 272 -2.774899 10 C px
429 -2.579964 19 H s 217 -2.549885 8 C s
214 2.212126 8 C px 157 -1.601345 6 C py
Vector 320 Occ=0.000000D+00 E= 3.377170D+00
MO Center= 4.2D-01, -5.7D-01, 4.3D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.903462 5 C s 213 -3.225547 8 C s
272 2.548566 10 C px 157 2.100943 6 C py
409 -1.903506 17 H s 329 -1.807609 12 O s
39 -1.789513 2 C s 242 -1.657547 9 C s
419 1.625545 18 H s 101 1.601922 4 O s
Vector 321 Occ=0.000000D+00 E= 3.406616D+00
MO Center= 1.2D+00, 2.8D-01, 2.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.146210 6 C s 242 -6.258253 9 C s
271 -5.521997 10 C s 128 -4.279874 5 C py
272 3.734053 10 C px 213 3.559816 8 C s
157 -3.013048 6 C py 358 -2.528644 13 O s
419 -2.177505 18 H s 186 2.092795 7 C py
Vector 322 Occ=0.000000D+00 E= 3.409682D+00
MO Center= 5.4D-01, 6.4D-01, 2.0D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -4.299876 6 C s 126 4.191311 5 C s
304 3.424657 11 C s 127 2.913166 5 C px
184 2.897827 7 C s 271 -2.642252 10 C s
190 2.302896 7 C py 188 -1.962202 7 C s
159 -1.951036 6 C s 273 -1.940504 10 C py
Vector 323 Occ=0.000000D+00 E= 3.428292D+00
MO Center= 6.4D-01, 3.3D-01, 1.5D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 4.376158 13 O s 329 -3.520414 12 O s
155 2.945117 6 C s 244 2.859198 9 C py
131 -2.247345 5 C px 242 2.104417 9 C s
243 -2.092178 9 C px 214 2.039498 8 C px
218 2.037004 8 C px 157 -1.943100 6 C py
Vector 324 Occ=0.000000D+00 E= 3.437897D+00
MO Center= 9.7D-01, 6.6D-01, 2.5D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 5.047410 10 C s 273 2.864463 10 C py
127 -2.163000 5 C px 217 1.890001 8 C s
126 -1.756560 5 C s 128 1.737410 5 C py
419 1.637605 18 H s 101 -1.609122 4 O s
161 -1.592694 6 C py 440 -1.579189 20 H s
Vector 325 Occ=0.000000D+00 E= 3.452225D+00
MO Center= 3.2D-01, -7.0D-02, 1.1D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.699627 7 C s 213 -6.173817 8 C s
126 6.013816 5 C s 300 4.241199 11 C s
159 -3.686527 6 C s 217 3.566102 8 C s
409 -3.516605 17 H s 358 3.413550 13 O s
140 -2.789154 5 C dxx 271 -2.707864 10 C s
Vector 326 Occ=0.000000D+00 E= 3.466544D+00
MO Center= 6.6D-01, -8.6D-02, 1.0D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -3.043575 9 C s 10 2.869823 1 C s
126 2.440947 5 C s 127 2.333372 5 C px
156 -2.175349 6 C px 213 2.107350 8 C s
271 -2.022451 10 C s 272 1.958200 10 C px
97 1.811205 4 O s 40 1.666946 2 C px
Vector 327 Occ=0.000000D+00 E= 3.468580D+00
MO Center= 9.5D-01, 2.2D-01, 1.4D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.183164 7 C s 68 2.338492 3 O s
213 -2.242284 8 C s 409 -2.188377 17 H s
217 2.108506 8 C s 156 -1.865009 6 C px
160 -1.827278 6 C px 300 1.833454 11 C s
186 -1.775641 7 C py 273 1.725073 10 C py
Vector 328 Occ=0.000000D+00 E= 3.485925D+00
MO Center= -2.3D+00, 8.5D-01, -8.6D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.982757 1 C s 126 -4.760338 5 C s
39 -3.605157 2 C s 11 3.584203 1 C px
68 3.119323 3 O s 40 2.873086 2 C px
271 2.499110 10 C s 156 2.341889 6 C px
7 1.848585 1 C px 35 -1.820389 2 C s
Vector 329 Occ=0.000000D+00 E= 3.502485D+00
MO Center= 2.3D-01, 5.8D-01, 1.3D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.119504 5 C s 242 -4.729044 9 C s
213 4.070869 8 C s 68 -2.973709 3 O s
272 2.523911 10 C px 227 -2.194318 8 C dxx
301 -2.063980 11 C px 419 -2.039242 18 H s
315 -1.933266 11 C dxy 439 -1.920697 20 H s
Vector 330 Occ=0.000000D+00 E= 3.506101D+00
MO Center= 3.7D-01, 7.0D-01, 1.6D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.433950 1 C s 155 3.342437 6 C s
39 -2.839287 2 C s 14 2.045876 1 C s
271 -1.893515 10 C s 128 -1.794764 5 C py
11 1.784465 1 C px 126 -1.726643 5 C s
156 -1.553734 6 C px 242 1.413712 9 C s
Vector 331 Occ=0.000000D+00 E= 3.537768D+00
MO Center= -5.8D-01, 4.1D-01, -9.2D-03, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
273 3.286825 10 C py 358 2.847083 13 O s
127 -2.390158 5 C px 217 -2.187595 8 C s
155 -2.095840 6 C s 300 2.033101 11 C s
131 -1.928307 5 C px 160 1.769164 6 C px
159 1.660908 6 C s 213 1.603616 8 C s
Vector 332 Occ=0.000000D+00 E= 3.547818D+00
MO Center= 2.1D-01, 1.1D-01, 1.1D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.706151 7 C s 242 7.824136 9 C s
155 -7.369231 6 C s 213 -6.602572 8 C s
271 -4.918890 10 C s 304 4.869863 11 C s
300 4.420517 11 C s 272 -3.870095 10 C px
214 3.264655 8 C px 188 -3.205128 7 C s
Vector 333 Occ=0.000000D+00 E= 3.565363D+00
MO Center= -4.8D-01, 7.1D-01, 1.1D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 3.896662 10 C px 126 3.612410 5 C s
300 3.387496 11 C s 127 -3.211624 5 C px
217 3.080262 8 C s 101 -2.419494 4 O s
128 -2.196256 5 C py 155 2.034967 6 C s
159 -1.836303 6 C s 242 -1.811728 9 C s
Vector 334 Occ=0.000000D+00 E= 3.567083D+00
MO Center= 9.5D-01, 3.9D-01, 2.1D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.953837 4 O s 300 -3.728210 11 C s
184 -3.434601 7 C s 127 3.391709 5 C px
273 -3.382645 10 C py 14 3.209126 1 C s
272 -2.318073 10 C px 10 2.290578 1 C s
358 -2.160310 13 O s 101 2.145841 4 O s
Vector 335 Occ=0.000000D+00 E= 3.586080D+00
MO Center= -3.6D-01, 4.8D-01, 2.8D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.804450 4 O s 68 -1.993194 3 O s
213 1.988270 8 C s 217 1.811710 8 C s
42 -1.631230 2 C pz 39 -1.611149 2 C s
300 1.579732 11 C s 379 -1.550155 14 H s
273 1.541398 10 C py 131 1.456617 5 C px
Vector 336 Occ=0.000000D+00 E= 3.592195D+00
MO Center= 1.0D+00, 7.1D-01, 2.2D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.701555 3 O s 97 -2.537620 4 O s
155 2.464558 6 C s 184 -2.324988 7 C s
242 -1.818629 9 C s 101 -1.682086 4 O s
126 1.550786 5 C s 301 -1.525344 11 C px
272 1.508695 10 C px 42 1.471084 2 C pz
Vector 337 Occ=0.000000D+00 E= 3.598613D+00
MO Center= -1.0D+00, 4.4D-01, 5.1D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 2.364288 8 C s 379 2.126351 14 H s
9 -1.771907 1 C pz 126 -1.707222 5 C s
271 -1.676792 10 C s 14 1.662467 1 C s
43 -1.573892 2 C s 184 -1.438728 7 C s
244 -1.392909 9 C py 389 -1.342037 15 H s
Vector 338 Occ=0.000000D+00 E= 3.611944D+00
MO Center= -4.8D-01, 4.3D-01, 8.7D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 4.407498 11 C s 271 -3.678228 10 C s
273 2.719216 10 C py 126 -2.131280 5 C s
43 1.583384 2 C s 170 1.586881 6 C dxy
302 1.551068 11 C py 128 -1.534865 5 C py
389 1.536016 15 H s 14 -1.516177 1 C s
Vector 339 Occ=0.000000D+00 E= 3.619362D+00
MO Center= -5.7D-01, 1.2D-01, 4.5D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.053836 5 C s 300 -3.801869 11 C s
273 -3.268830 10 C py 184 2.429793 7 C s
379 -2.162493 14 H s 43 -2.135082 2 C s
409 -2.124915 17 H s 14 1.849437 1 C s
329 1.794537 12 O s 301 -1.766952 11 C px
Vector 340 Occ=0.000000D+00 E= 3.634745D+00
MO Center= -1.7D+00, 5.1D-01, -2.2D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.313352 4 O s 126 -4.105066 5 C s
272 -3.048943 10 C px 399 2.990688 16 H s
213 2.835029 8 C s 184 -2.287201 7 C s
358 2.060094 13 O s 68 1.840920 3 O s
8 -1.796475 1 C py 12 -1.707160 1 C py
Vector 341 Occ=0.000000D+00 E= 3.638510D+00
MO Center= 5.6D-01, 1.4D-01, 1.1D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -5.247007 9 C s 155 4.771946 6 C s
300 4.488984 11 C s 126 -3.614811 5 C s
272 3.552016 10 C px 273 3.566161 10 C py
358 -2.785538 13 O s 128 -2.350772 5 C py
243 2.267492 9 C px 302 2.258256 11 C py
Vector 342 Occ=0.000000D+00 E= 3.650248D+00
MO Center= 4.4D-01, 4.1D-01, 1.2D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.554935 4 O s 126 3.507380 5 C s
358 -2.690189 13 O s 409 -2.473192 17 H s
151 2.451865 6 C s 155 -2.453134 6 C s
329 2.260953 12 O s 14 -2.182602 1 C s
419 2.007943 18 H s 172 1.937961 6 C dyy
Vector 343 Occ=0.000000D+00 E= 3.666180D+00
MO Center= -3.8D-01, 4.8D-01, 1.3D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 5.101567 8 C s 160 -3.536829 6 C px
126 3.406816 5 C s 170 -3.093046 6 C dxy
188 3.093145 7 C s 213 3.052780 8 C s
159 -2.966239 6 C s 184 -2.922523 7 C s
140 -2.366837 5 C dxx 190 2.331177 7 C py
Vector 344 Occ=0.000000D+00 E= 3.694355D+00
MO Center= 7.5D-01, 1.9D-01, 1.0D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 3.807863 10 C s 155 -2.653320 6 C s
68 -2.604431 3 O s 128 2.345423 5 C py
304 -2.012809 11 C s 217 -1.945987 8 C s
159 1.876215 6 C s 184 1.759182 7 C s
244 1.648038 9 C py 302 -1.626071 11 C py
Vector 345 Occ=0.000000D+00 E= 3.722828D+00
MO Center= 7.0D-01, -1.6D-01, 1.4D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -6.430882 7 C s 155 5.894128 6 C s
213 5.271550 8 C s 242 -4.073493 9 C s
273 3.817689 10 C py 126 -3.336629 5 C s
127 -3.337132 5 C px 217 3.153189 8 C s
271 3.059586 10 C s 244 -2.771581 9 C py
Vector 346 Occ=0.000000D+00 E= 3.728242D+00
MO Center= 7.3D-01, 5.1D-01, 2.3D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 10.761770 9 C s 126 10.612338 5 C s
184 10.376564 7 C s 213 -10.425486 8 C s
271 -9.239351 10 C s 155 -9.031098 6 C s
273 -6.776644 10 C py 127 5.024470 5 C px
186 -4.557500 7 C py 214 4.516498 8 C px
Vector 347 Occ=0.000000D+00 E= 3.766021D+00
MO Center= 7.7D-01, 5.8D-02, 1.6D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.524509 9 C s 271 -5.736361 10 C s
213 -3.434785 8 C s 272 -3.157426 10 C px
39 3.011362 2 C s 329 -2.762100 12 O s
300 2.665540 11 C s 199 2.516468 7 C dxy
358 2.351126 13 O s 409 -2.301696 17 H s
Vector 348 Occ=0.000000D+00 E= 3.778484D+00
MO Center= -3.0D-01, 6.9D-01, -3.5D-03, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.181218 2 C s 188 3.512719 7 C s
155 -3.048206 6 C s 217 2.544408 8 C s
160 -2.434782 6 C px 126 2.391854 5 C s
43 2.255299 2 C s 157 2.262787 6 C py
14 -2.204662 1 C s 127 2.162809 5 C px
Vector 349 Occ=0.000000D+00 E= 3.804446D+00
MO Center= 9.5D-01, 3.9D-01, 2.6D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
429 3.197934 19 H s 97 3.117962 4 O s
217 3.106513 8 C s 227 -3.068246 8 C dxx
242 2.785147 9 C s 439 -2.720705 20 H s
213 -2.480371 8 C s 300 -2.410131 11 C s
419 -2.408998 18 H s 358 2.311659 13 O s
Vector 350 Occ=0.000000D+00 E= 3.809981D+00
MO Center= -8.0D-01, 4.0D-01, 4.2D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.037050 6 C s 213 4.450435 8 C s
126 -4.368745 5 C s 97 3.302286 4 O s
242 -3.236784 9 C s 184 -3.095591 7 C s
14 -2.737588 1 C s 199 -2.587810 7 C dxy
286 2.544332 10 C dxy 39 2.498135 2 C s
Vector 351 Occ=0.000000D+00 E= 3.823137D+00
MO Center= -1.3D+00, 2.3D-02, -4.1D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 2.826251 8 C s 271 2.747175 10 C s
329 2.715617 12 O s 97 -2.565809 4 O s
272 2.284647 10 C px 300 -2.282789 11 C s
242 -2.138743 9 C s 155 2.103502 6 C s
302 2.099093 11 C py 304 -2.067637 11 C s
Vector 352 Occ=0.000000D+00 E= 3.828741D+00
MO Center= 5.5D-01, 5.9D-01, 2.3D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 5.706918 5 C px 273 -4.911465 10 C py
271 -4.276664 10 C s 213 -4.077603 8 C s
300 -3.979756 11 C s 101 3.634116 4 O s
242 3.304842 9 C s 217 3.222938 8 C s
184 3.095454 7 C s 97 2.482863 4 O s
Vector 353 Occ=0.000000D+00 E= 3.846119D+00
MO Center= -1.4D-01, 4.5D-01, 5.6D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 12.632975 9 C s 184 12.348044 7 C s
271 -12.288878 10 C s 213 -12.201140 8 C s
155 -11.105991 6 C s 126 9.037669 5 C s
214 5.728388 8 C px 244 5.217704 9 C py
127 4.821689 5 C px 217 -4.637753 8 C s
Vector 354 Occ=0.000000D+00 E= 3.856109D+00
MO Center= 6.2D-01, 1.8D-01, 1.9D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
429 -4.858811 19 H s 227 4.427296 8 C dxx
199 -4.226570 7 C dxy 122 3.957410 5 C s
257 3.824360 9 C dxy 143 3.565512 5 C dyy
419 3.463998 18 H s 39 -3.166267 2 C s
286 3.100385 10 C dxy 439 2.975980 20 H s
Vector 355 Occ=0.000000D+00 E= 3.912362D+00
MO Center= -2.0D+00, 6.5D-01, -1.7D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 11.171250 5 C s 271 -6.444802 10 C s
97 -4.201722 4 O s 272 3.588254 10 C px
184 3.481844 7 C s 213 -3.412084 8 C s
155 -3.315045 6 C s 128 -2.482941 5 C py
358 -2.387450 13 O s 273 -2.303655 10 C py
Vector 356 Occ=0.000000D+00 E= 3.939932D+00
MO Center= 3.8D-01, -1.6D-02, 1.9D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -15.824173 10 C s 126 14.682409 5 C s
155 -9.695726 6 C s 213 -9.113039 8 C s
184 8.951881 7 C s 242 8.213253 9 C s
273 -6.955833 10 C py 127 6.569132 5 C px
257 -4.914693 9 C dxy 170 4.673470 6 C dxy
Vector 357 Occ=0.000000D+00 E= 3.948641D+00
MO Center= -6.3D-01, -5.5D-01, 2.8D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.093041 5 C s 155 -5.458005 6 C s
271 -3.848281 10 C s 184 3.506413 7 C s
257 -3.023002 9 C dxy 217 2.637649 8 C s
43 -2.519873 2 C s 122 -2.479567 5 C s
227 -2.352649 8 C dxx 429 2.327363 19 H s
Vector 358 Occ=0.000000D+00 E= 3.967483D+00
MO Center= 2.4D+00, 1.1D+00, 3.3D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 3.986348 10 C s 126 -3.155565 5 C s
155 2.222963 6 C s 242 -2.142132 9 C s
184 -1.809148 7 C s 213 1.808834 8 C s
257 1.265544 9 C dxy 199 -1.046659 7 C dxy
214 -1.044867 8 C px 127 -1.032570 5 C px
Vector 359 Occ=0.000000D+00 E= 3.978493D+00
MO Center= -2.2D+00, 3.4D-01, 1.1D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.366910 5 C s 271 -3.217917 10 C s
97 -2.282510 4 O s 242 2.057874 9 C s
14 1.828713 1 C s 243 -1.617777 9 C px
155 -1.556829 6 C s 184 1.550251 7 C s
213 -1.418667 8 C s 101 -1.209840 4 O s
Vector 360 Occ=0.000000D+00 E= 4.003887D+00
MO Center= 2.0D+00, 9.7D-01, 3.4D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 1.769018 9 C s 271 -1.408706 10 C s
272 -1.119336 10 C px 315 1.118108 11 C dxy
126 1.094567 5 C s 155 -0.966790 6 C s
184 0.898264 7 C s 301 0.824723 11 C px
285 0.803705 10 C dxx 362 0.777513 13 O s
Vector 361 Occ=0.000000D+00 E= 4.007374D+00
MO Center= 1.0D-01, -1.2D+00, -3.1D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.271622 9 C s 272 -4.300645 10 C px
155 -3.257323 6 C s 213 -3.246382 8 C s
271 -2.994354 10 C s 184 2.964816 7 C s
301 2.530765 11 C px 243 -2.402684 9 C px
329 -2.308305 12 O s 128 2.255014 5 C py
Vector 362 Occ=0.000000D+00 E= 4.018032D+00
MO Center= 8.0D-01, 9.9D-01, 3.4D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 1.205207 9 C s 272 -1.117385 10 C px
43 1.014968 2 C s 273 0.954322 10 C py
243 -0.930963 9 C px 128 0.884283 5 C py
271 -0.861538 10 C s 141 0.802780 5 C dxy
450 0.793338 21 H s 11 -0.780805 1 C px
Vector 363 Occ=0.000000D+00 E= 4.030772D+00
MO Center= -1.5D+00, 7.0D-01, -1.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.735283 5 C s 271 -3.452898 10 C s
14 -2.894209 1 C s 273 -2.266580 10 C py
184 1.996898 7 C s 128 -1.824320 5 C py
155 -1.811309 6 C s 127 1.732232 5 C px
242 1.729852 9 C s 11 1.720683 1 C px
Vector 364 Occ=0.000000D+00 E= 4.043922D+00
MO Center= 1.6D+00, 8.5D-01, 2.8D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.336745 1 C s 43 -1.676383 2 C s
217 1.372455 8 C s 242 -1.250535 9 C s
131 1.110719 5 C px 184 -1.067915 7 C s
160 -1.053598 6 C px 213 1.036525 8 C s
155 0.952011 6 C s 170 0.876421 6 C dxy
Vector 365 Occ=0.000000D+00 E= 4.051922D+00
MO Center= 4.3D-01, 2.1D-01, 1.6D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 4.399109 11 C s 273 4.364649 10 C py
126 -3.902401 5 C s 14 -3.545142 1 C s
128 3.348008 5 C py 43 3.219702 2 C s
141 3.184771 5 C dxy 170 -3.190577 6 C dxy
127 -2.546609 5 C px 285 -2.535899 10 C dxx
Vector 366 Occ=0.000000D+00 E= 4.095797D+00
MO Center= 9.4D-01, 1.4D-01, 1.6D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 9.392735 10 C s 242 -7.026478 9 C s
126 -6.938421 5 C s 213 6.420506 8 C s
227 -5.547583 8 C dxx 429 5.340398 19 H s
257 -3.555513 9 C dxy 439 -3.350436 20 H s
209 -3.307454 8 C s 259 2.914631 9 C dyy
Vector 367 Occ=0.000000D+00 E= 4.118930D+00
MO Center= -9.0D-01, 9.2D-01, 2.8D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.137164 7 C s 271 -4.832045 10 C s
419 4.097015 18 H s 14 3.840105 1 C s
213 -3.552550 8 C s 242 3.355148 9 C s
97 -3.251869 4 O s 201 -3.233118 7 C dyy
180 -3.127315 7 C s 199 -3.140722 7 C dxy
Vector 368 Occ=0.000000D+00 E= 4.124775D+00
MO Center= -2.8D+00, 6.9D-01, -1.7D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.918371 5 C s 419 -2.177742 18 H s
199 2.117195 7 C dxy 272 2.080339 10 C px
450 -2.066613 21 H s 242 -2.049365 9 C s
273 -1.997265 10 C py 128 -1.972839 5 C py
97 1.824886 4 O s 184 -1.741164 7 C s
Vector 369 Occ=0.000000D+00 E= 4.138061D+00
MO Center= -1.5D+00, 7.9D-01, -1.5D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -9.188761 10 C s 126 8.609919 5 C s
184 7.073649 7 C s 155 -6.281386 6 C s
213 -6.128440 8 C s 242 4.978586 9 C s
14 -2.868560 1 C s 188 2.810714 7 C s
127 2.724633 5 C px 419 2.714631 18 H s
Vector 370 Occ=0.000000D+00 E= 4.149229D+00
MO Center= 1.4D+00, 3.9D-01, 2.4D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.690677 7 C s 126 4.923085 5 C s
213 -4.542251 8 C s 257 -4.063003 9 C dxy
439 -3.684861 20 H s 141 3.152657 5 C dxy
180 -3.152129 7 C s 419 3.045675 18 H s
286 -3.003771 10 C dxy 271 -2.912366 10 C s
Vector 371 Occ=0.000000D+00 E= 4.155243D+00
MO Center= -2.5D+00, 4.7D-01, 1.6D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.245853 4 O s 242 -3.552513 9 C s
184 -3.344331 7 C s 155 2.506713 6 C s
419 -2.499120 18 H s 271 2.477695 10 C s
199 2.329707 7 C dxy 213 2.248956 8 C s
201 2.058110 7 C dyy 170 1.989737 6 C dxy
Vector 372 Occ=0.000000D+00 E= 4.172030D+00
MO Center= 1.7D+00, 8.0D-01, 3.4D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -5.382960 9 C s 409 -4.980083 17 H s
213 4.916962 8 C s 155 -4.428708 6 C s
439 -4.233223 20 H s 259 3.308772 9 C dyy
170 -3.288346 6 C dxy 209 -3.098822 8 C s
127 2.999078 5 C px 429 2.925995 19 H s
Vector 373 Occ=0.000000D+00 E= 4.195162D+00
MO Center= 5.8D-01, 2.9D-01, 2.8D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 9.381840 6 C s 184 -8.060704 7 C s
213 6.977178 8 C s 242 -4.475721 9 C s
300 4.035205 11 C s 288 3.531106 10 C dyy
286 3.165140 10 C dxy 126 -3.065993 5 C s
214 -2.959418 8 C px 128 -2.827590 5 C py
Vector 374 Occ=0.000000D+00 E= 4.229902D+00
MO Center= 8.8D-01, 6.5D-01, 3.2D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 10.214206 6 C s 242 -9.467970 9 C s
184 -8.964040 7 C s 213 8.589251 8 C s
126 -6.621768 5 C s 151 -4.825830 6 C s
271 4.679423 10 C s 238 4.425412 9 C s
180 4.196571 7 C s 169 -3.728582 6 C dxx
Vector 375 Occ=0.000000D+00 E= 4.260742D+00
MO Center= 1.9D-01, -2.7D-01, 2.3D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 4.506646 8 C s 184 -3.935047 7 C s
170 -3.494634 6 C dxy 217 -3.378595 8 C s
199 -3.284207 7 C dxy 68 -2.920133 3 O s
271 -2.773776 10 C s 159 2.720020 6 C s
450 2.420558 21 H s 230 -2.190872 8 C dyy
Vector 376 Occ=0.000000D+00 E= 4.269686D+00
MO Center= 1.7D+00, 9.1D-01, 3.4D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -3.045752 8 C s 126 3.016804 5 C s
244 3.002483 9 C py 184 -2.454834 7 C s
257 -2.402104 9 C dxy 156 2.162511 6 C px
215 2.153870 8 C py 155 -2.002586 6 C s
243 1.959474 9 C px 273 -1.961367 10 C py
Vector 377 Occ=0.000000D+00 E= 4.273562D+00
MO Center= -2.0D+00, 1.2D-01, 2.3D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 2.710798 10 C s 242 -2.397974 9 C s
39 2.144705 2 C s 409 1.912203 17 H s
68 -1.895550 3 O s 217 -1.786861 8 C s
10 -1.711609 1 C s 302 1.668781 11 C py
273 1.645281 10 C py 127 -1.625145 5 C px
Vector 378 Occ=0.000000D+00 E= 4.300825D+00
MO Center= 1.2D+00, 3.5D-01, 2.7D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 4.374303 10 C s 156 3.956803 6 C px
126 -3.610749 5 C s 185 3.504371 7 C px
155 3.343499 6 C s 184 -2.770520 7 C s
217 2.750669 8 C s 122 2.655688 5 C s
128 2.655870 5 C py 329 -2.472789 12 O s
Vector 379 Occ=0.000000D+00 E= 4.339597D+00
MO Center= 1.5D+00, 6.4D-01, 3.0D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 4.906487 8 C py 126 4.267132 5 C s
185 -4.045896 7 C px 243 3.941999 9 C px
300 -3.910484 11 C s 140 3.882205 5 C dxx
159 3.682279 6 C s 288 -3.583645 10 C dyy
217 -3.523572 8 C s 304 -3.488292 11 C s
Vector 380 Occ=0.000000D+00 E= 4.403531D+00
MO Center= 5.4D-01, -7.5D-02, 3.4D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 5.577059 5 C py 156 4.839035 6 C px
215 -4.671939 8 C py 185 4.535043 7 C px
213 4.435489 8 C s 242 -4.134714 9 C s
244 -3.803771 9 C py 273 3.718629 10 C py
272 -3.693304 10 C px 243 -3.286855 9 C px
Vector 381 Occ=0.000000D+00 E= 4.409988D+00
MO Center= -1.8D-01, -4.0D-01, 3.6D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 4.722998 10 C px 128 -3.784433 5 C py
185 -3.520903 7 C px 215 3.350791 8 C py
243 3.311502 9 C px 156 -3.227927 6 C px
409 -2.673320 17 H s 180 -2.265558 7 C s
126 -2.220372 5 C s 244 2.139345 9 C py
Vector 382 Occ=0.000000D+00 E= 4.444185D+00
MO Center= 1.4D+00, 4.1D-01, 3.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.192733 5 C s 217 -6.023599 8 C s
429 -5.999081 19 H s 128 -5.886570 5 C py
272 5.561773 10 C px 227 5.441547 8 C dxx
439 4.501929 20 H s 159 4.385907 6 C s
257 3.793774 9 C dxy 243 3.412178 9 C px
Vector 383 Occ=0.000000D+00 E= 4.576575D+00
MO Center= 1.2D+00, -3.0D-01, 1.6D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
439 4.949669 20 H s 170 4.789555 6 C dxy
199 3.941113 7 C dxy 300 3.537792 11 C s
184 3.185018 7 C s 259 -2.987831 9 C dyy
419 -2.967099 18 H s 409 2.656944 17 H s
217 -2.637423 8 C s 242 -2.382395 9 C s
Vector 384 Occ=0.000000D+00 E= 4.628608D+00
MO Center= 1.4D+00, 4.9D-01, 3.0D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.791214 5 C s 271 -10.074752 10 C s
242 8.386519 9 C s 213 -7.636372 8 C s
143 -7.495307 5 C dyy 286 -7.186174 10 C dxy
155 -6.924304 6 C s 151 6.589263 6 C s
209 6.328920 8 C s 122 -6.105636 5 C s
Vector 385 Occ=0.000000D+00 E= 4.690249D+00
MO Center= -3.0D+00, 7.6D-01, -1.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.558652 1 C s 43 -4.707609 2 C s
39 2.083675 2 C s 6 1.863774 1 C s
44 1.718380 2 C px 36 1.626106 2 C px
10 -1.568935 1 C s 7 1.547795 1 C px
24 1.462715 1 C dxx 53 -1.440920 2 C dxx
Vector 386 Occ=0.000000D+00 E= 4.729445D+00
MO Center= 2.3D+00, 8.2D-01, 3.2D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -4.485327 10 C s 184 4.351846 7 C s
242 3.873941 9 C s 155 -2.880363 6 C s
286 -2.863962 10 C dxy 217 2.603420 8 C s
131 2.495876 5 C px 126 2.427017 5 C s
429 -2.429874 19 H s 300 -2.056707 11 C s
Vector 387 Occ=0.000000D+00 E= 4.787855D+00
MO Center= 1.2D+00, 7.2D-01, 3.6D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.446399 6 C s 242 -3.573480 9 C s
170 -3.222337 6 C dxy 409 -3.093178 17 H s
257 2.598914 9 C dxy 272 2.047982 10 C px
127 -1.957077 5 C px 439 1.943622 20 H s
126 1.784129 5 C s 160 -1.738863 6 C px
Vector 388 Occ=0.000000D+00 E= 4.996812D+00
MO Center= 1.4D+00, 1.6D-01, 2.4D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.228761 5 C s 101 -1.920251 4 O s
271 1.892620 10 C s 14 -1.881109 1 C s
122 -1.732092 5 C s 304 1.733561 11 C s
300 1.698343 11 C s 429 1.663559 19 H s
239 -1.648421 9 C px 277 1.643665 10 C py
Vector 389 Occ=0.000000D+00 E= 5.045625D+00
MO Center= -3.2D+00, 4.9D-01, -1.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 1.167777 5 C py 8 -0.966698 1 C py
272 -0.969607 10 C px 271 0.953807 10 C s
393 -0.861241 15 H py 9 -0.849256 1 C pz
389 -0.833856 15 H s 155 -0.766369 6 C s
384 -0.751971 14 H pz 390 0.684737 15 H s
Vector 390 Occ=0.000000D+00 E= 5.079964D+00
MO Center= -9.0D-01, -2.1D+00, 1.2D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
357 1.425543 13 O pz 353 -1.144755 13 O pz
217 1.085337 8 C s 361 -1.054847 13 O pz
126 -0.821522 5 C s 188 0.770904 7 C s
304 -0.720536 11 C s 14 -0.675508 1 C s
273 0.640307 10 C py 365 0.642431 13 O pz
Vector 391 Occ=0.000000D+00 E= 5.107969D+00
MO Center= -2.3D-01, 5.0D-01, -3.4D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.687617 2 C s 14 -1.493062 1 C s
286 -1.294168 10 C dxy 126 1.120245 5 C s
124 1.081641 5 C py 182 1.050410 7 C py
184 0.980558 7 C s 180 -0.946925 7 C s
228 -0.924799 8 C dxy 201 -0.909530 7 C dyy
Vector 392 Occ=0.000000D+00 E= 5.118266D+00
MO Center= -1.4D+00, 1.0D+00, -3.3D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.131996 1 C s 43 -2.043508 2 C s
126 -1.374496 5 C s 44 1.135112 2 C px
188 -1.105948 7 C s 131 -1.096016 5 C px
39 1.035578 2 C s 124 0.996280 5 C py
160 0.906665 6 C px 153 0.874141 6 C py
Vector 393 Occ=0.000000D+00 E= 5.122078D+00
MO Center= 3.4D-01, -1.6D+00, -3.7D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.748738 5 C s 217 1.589182 8 C s
188 1.498772 7 C s 304 -1.488923 11 C s
160 -1.344753 6 C px 131 1.303467 5 C px
248 -1.298823 9 C py 328 -1.191752 12 O pz
14 1.050963 1 C s 324 0.957143 12 O pz
Vector 394 Occ=0.000000D+00 E= 5.132447D+00
MO Center= 1.8D+00, 3.3D-01, 2.0D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 1.848679 6 C px 300 1.612565 11 C s
248 1.533650 9 C py 151 -1.482520 6 C s
217 -1.488827 8 C s 188 -1.467286 7 C s
155 1.411599 6 C s 180 1.350005 7 C s
169 -1.281523 6 C dxx 170 1.280823 6 C dxy
Vector 395 Occ=0.000000D+00 E= 5.143165D+00
MO Center= -1.1D+00, 1.2D+00, -6.2D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 0.999129 4 O s 127 0.952920 5 C px
156 -0.941359 6 C px 66 0.899302 3 O py
67 0.877087 3 O pz 209 -0.873811 8 C s
184 0.851119 7 C s 101 0.806560 4 O s
141 -0.804425 5 C dxy 39 -0.765972 2 C s
Vector 396 Occ=0.000000D+00 E= 5.242846D+00
MO Center= 1.4D+00, 8.2D-01, 3.6D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 4.853245 8 C dxx 201 -4.101346 7 C dyy
257 3.767072 9 C dxy 429 -3.682112 19 H s
419 3.611099 18 H s 273 3.230973 10 C py
180 -2.873048 7 C s 209 2.867503 8 C s
170 -2.828022 6 C dxy 199 -2.683878 7 C dxy
Vector 397 Occ=0.000000D+00 E= 5.257394D+00
MO Center= 4.8D-01, 6.1D-01, 3.4D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 4.077872 5 C py 272 -3.899607 10 C px
199 3.243901 7 C dxy 155 -3.207772 6 C s
227 -2.872063 8 C dxx 101 2.524216 4 O s
170 2.468140 6 C dxy 429 2.398265 19 H s
188 2.370386 7 C s 304 -2.226220 11 C s
Vector 398 Occ=0.000000D+00 E= 5.341132D+00
MO Center= -4.1D-01, 8.0D-01, -4.5D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.446256 1 C s 217 3.070244 8 C s
101 2.873627 4 O s 43 -2.791057 2 C s
40 -2.401102 2 C px 159 -2.214838 6 C s
39 -2.039248 2 C s 44 1.960222 2 C px
141 1.810358 5 C dxy 228 1.656758 8 C dxy
Vector 399 Occ=0.000000D+00 E= 5.371424D+00
MO Center= -2.4D-01, 4.6D-01, -3.1D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.442084 1 C s 128 -3.406379 5 C py
43 -2.837069 2 C s 272 2.746535 10 C px
155 2.171581 6 C s 44 1.902060 2 C px
271 -1.740130 10 C s 141 -1.718197 5 C dxy
157 -1.700067 6 C py 228 -1.641624 8 C dxy
Vector 400 Occ=0.000000D+00 E= 5.431347D+00
MO Center= 8.2D-01, -1.7D+00, -1.9D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 3.593510 10 C dxy 273 -2.871489 10 C py
141 -2.732755 5 C dxy 124 -2.161475 5 C py
302 -1.863904 11 C py 358 -1.768184 13 O s
288 -1.680279 10 C dyy 128 -1.584272 5 C py
127 1.552991 5 C px 301 -1.529501 11 C px
Vector 401 Occ=0.000000D+00 E= 5.641575D+00
MO Center= -1.3D+00, 5.3D-01, 1.7D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
273 3.340458 10 C py 271 2.960981 10 C s
217 2.545270 8 C s 140 -2.500786 5 C dxx
170 -2.370757 6 C dxy 127 -2.340003 5 C px
300 2.267396 11 C s 39 2.239199 2 C s
128 2.193371 5 C py 43 -1.970398 2 C s
Vector 402 Occ=0.000000D+00 E= 5.772483D+00
MO Center= -6.5D-01, -2.0D+00, 1.3D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 3.529972 10 C s 126 -2.968983 5 C s
272 -2.327429 10 C px 285 -2.274661 10 C dxx
300 -1.901251 11 C s 362 1.826203 13 O s
329 -1.737138 12 O s 128 1.694010 5 C py
302 -1.655456 11 C py 143 1.627128 5 C dyy
Vector 403 Occ=0.000000D+00 E= 5.953122D+00
MO Center= -9.8D-01, 3.9D-01, 2.8D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.676317 6 C s 271 4.506946 10 C s
127 -4.203370 5 C px 242 -3.778609 9 C s
184 -3.072332 7 C s 126 -2.963066 5 C s
272 2.866069 10 C px 273 2.406233 10 C py
170 -2.250461 6 C dxy 213 2.067838 8 C s
Vector 404 Occ=0.000000D+00 E= 6.132335D+00
MO Center= -3.0D-01, -2.1D+00, 1.7D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 3.447004 10 C dxy 155 2.615391 6 C s
242 -2.021008 9 C s 257 1.932325 9 C dxy
143 1.864340 5 C dyy 298 -1.738899 11 C py
126 -1.619718 5 C s 128 -1.611854 5 C py
184 -1.574620 7 C s 272 1.469293 10 C px
Vector 405 Occ=0.000000D+00 E= 6.327488D+00
MO Center= -1.6D+00, 1.5D+00, -8.6D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 2.322057 2 C s 155 -2.304496 6 C s
38 -1.980646 2 C pz 39 -1.982197 2 C s
37 1.859714 2 C py 67 -1.581378 3 O pz
66 1.525986 3 O py 126 1.489375 5 C s
184 1.415301 7 C s 57 -1.385270 2 C dyz
Vector 406 Occ=0.000000D+00 E= 6.469372D+00
MO Center= 4.6D-01, -2.6D+00, -2.5D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 2.701269 9 C s 315 2.467015 11 C dxy
297 -2.175874 11 C px 285 1.907790 10 C dxx
298 1.834685 11 C py 317 -1.822348 11 C dyy
296 -1.605976 11 C s 238 -1.590557 9 C s
327 1.567399 12 O py 329 1.490625 12 O s
Vector 407 Occ=0.000000D+00 E= 6.824097D+00
MO Center= 6.1D-01, -2.7D+00, -3.7D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.316555 5 C s 339 -1.276570 12 O dxz
341 -1.003867 12 O dyz 368 -0.766087 13 O dxz
272 0.757426 10 C px 273 -0.751511 10 C py
345 0.638765 12 O dxz 155 -0.590530 6 C s
347 0.511284 12 O dyz 301 -0.447402 11 C px
Vector 408 Occ=0.000000D+00 E= 6.836686D+00
MO Center= -1.5D+00, 1.6D+00, -1.0D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 1.309918 3 O dxy 156 -1.286554 6 C px
78 1.120764 3 O dxz 97 1.025287 4 O s
128 -0.883477 5 C py 126 -0.708010 5 C s
83 -0.695186 3 O dxy 184 0.689559 7 C s
185 -0.625675 7 C px 143 -0.616475 5 C dyy
Vector 409 Occ=0.000000D+00 E= 6.901995D+00
MO Center= -1.5D+00, 1.6D+00, -1.1D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 1.416070 5 C px 101 1.289705 4 O s
97 1.212838 4 O s 155 -1.060067 6 C s
273 -1.019169 10 C py 39 -0.991489 2 C s
184 0.935784 7 C s 80 0.913465 3 O dyz
271 -0.861405 10 C s 76 -0.832657 3 O dxx
Vector 410 Occ=0.000000D+00 E= 6.915489D+00
MO Center= -5.5D-01, -2.3D+00, 1.0D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
370 1.527975 13 O dyz 217 1.304481 8 C s
272 -1.279248 10 C px 97 1.172154 4 O s
128 1.168630 5 C py 155 -1.154741 6 C s
242 1.014593 9 C s 376 -0.934493 13 O dyz
160 -0.786355 6 C px 159 -0.709297 6 C s
Vector 411 Occ=0.000000D+00 E= 6.947152D+00
MO Center= 8.7D-01, -2.7D+00, -4.8D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.512665 5 C s 301 -1.282914 11 C px
273 -1.245408 10 C py 358 -1.209879 13 O s
338 1.102775 12 O dxy 315 1.061205 11 C dxy
127 1.020444 5 C px 329 1.001732 12 O s
362 -0.952163 13 O s 271 -0.858919 10 C s
Vector 412 Occ=0.000000D+00 E= 7.019734D+00
MO Center= -1.3D+00, 5.5D-01, -4.6D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 1.757518 5 C py 155 -1.443032 6 C s
272 -1.373012 10 C px 271 1.312666 10 C s
141 -1.010226 5 C dxy 242 0.928270 9 C s
170 -0.805227 6 C dxy 273 0.789318 10 C py
107 0.784387 4 O dxz 79 0.640592 3 O dyy
Vector 413 Occ=0.000000D+00 E= 7.027744D+00
MO Center= -6.7D-01, -1.6D+00, -1.2D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 1.314045 13 O dxz 155 1.149044 6 C s
374 -0.936311 13 O dxz 170 0.848323 6 C dxy
271 -0.850392 10 C s 128 -0.788083 5 C py
43 0.677667 2 C s 286 -0.638854 10 C dxy
339 -0.593690 12 O dxz 141 0.560238 5 C dxy
Vector 414 Occ=0.000000D+00 E= 7.069534D+00
MO Center= -1.2D+00, 4.9D-01, 7.2D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.756589 4 O s 217 1.466017 8 C s
155 -1.354870 6 C s 109 1.322081 4 O dyz
122 -1.137454 5 C s 126 1.127571 5 C s
115 -0.997710 4 O dyz 140 -0.982326 5 C dxx
143 -0.838742 5 C dyy 160 -0.841102 6 C px
Vector 415 Occ=0.000000D+00 E= 7.122279D+00
MO Center= -1.1D-01, -1.5D+00, -2.1D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 1.064070 11 C dxy 126 0.876997 5 C s
341 -0.833927 12 O dyz 286 0.783089 10 C dxy
170 -0.671501 6 C dxy 347 0.673737 12 O dyz
339 0.638743 12 O dxz 43 -0.603296 2 C s
128 -0.557134 5 C py 287 0.517905 10 C dxz
Vector 416 Occ=0.000000D+00 E= 7.132313D+00
MO Center= -5.3D-01, -7.7D-01, -2.6D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 1.188157 10 C dxy 170 -1.038559 6 C dxy
257 0.845592 9 C dxy 341 0.835104 12 O dyz
143 0.738387 5 C dyy 199 -0.675444 7 C dxy
107 0.652113 4 O dxz 347 -0.628438 12 O dyz
409 -0.627237 17 H s 140 -0.583672 5 C dxx
Vector 417 Occ=0.000000D+00 E= 7.198974D+00
MO Center= -1.1D+00, 4.9D-02, 1.6D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 1.273135 5 C dxy 286 1.231094 10 C dxy
107 -1.135300 4 O dxz 106 -1.025527 4 O dxy
113 0.979213 4 O dxz 257 0.941654 9 C dxy
97 0.925692 4 O s 112 0.909379 4 O dxy
155 0.820376 6 C s 315 0.810857 11 C dxy
Vector 418 Occ=0.000000D+00 E= 7.280727D+00
MO Center= -4.1D-01, -2.0D+00, -1.0D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 4.609805 13 O s 329 -3.010299 12 O s
301 2.977756 11 C px 272 -2.139388 10 C px
126 -2.079248 5 C s 333 -1.550135 12 O s
68 1.489708 3 O s 302 -1.476376 11 C py
362 1.421191 13 O s 242 1.409506 9 C s
Vector 419 Occ=0.000000D+00 E= 7.295611D+00
MO Center= -1.4D+00, 1.0D+00, -7.8D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.411275 3 O s 39 2.019451 2 C s
42 1.984286 2 C pz 101 -1.925826 4 O s
41 -1.846210 2 C py 56 -1.431592 2 C dyy
58 -1.354098 2 C dzz 300 1.309740 11 C s
69 -1.238867 3 O px 71 1.203073 3 O pz
Vector 420 Occ=0.000000D+00 E= 7.329535D+00
MO Center= 1.4D-01, -1.6D+00, -4.9D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.687712 3 O s 329 2.398069 12 O s
317 -2.169212 11 C dyy 286 1.933756 10 C dxy
97 1.726016 4 O s 242 1.605776 9 C s
271 -1.393661 10 C s 155 -1.268780 6 C s
330 -1.272017 12 O px 257 1.208457 9 C dxy
Vector 421 Occ=0.000000D+00 E= 7.367727D+00
MO Center= -7.2D-01, -1.5D-01, -5.7D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.999391 3 O s 97 2.756625 4 O s
53 -1.914568 2 C dxx 358 1.702067 13 O s
10 -1.663739 1 C s 39 1.322637 2 C s
35 -1.296270 2 C s 71 1.133042 3 O pz
86 -1.138088 3 O dyz 70 -1.081345 3 O py
Vector 422 Occ=0.000000D+00 E= 7.390708D+00
MO Center= -1.2D-01, -1.9D+00, -2.3D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 4.372856 13 O s 329 3.855717 12 O s
314 -2.522508 11 C dxx 126 2.438914 5 C s
68 -2.082914 3 O s 242 2.007304 9 C s
296 -1.910091 11 C s 317 -1.775275 11 C dyy
331 1.710229 12 O py 273 -1.662388 10 C py
Vector 423 Occ=0.000000D+00 E= 7.468527D+00
MO Center= -1.1D+00, -4.4D-01, 1.6D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.030395 5 C s 14 -2.062696 1 C s
97 2.037581 4 O s 271 -1.833749 10 C s
155 -1.756496 6 C s 43 1.712012 2 C s
329 1.617515 12 O s 213 -1.567330 8 C s
304 1.460680 11 C s 35 -1.333740 2 C s
Vector 424 Occ=0.000000D+00 E= 7.492827D+00
MO Center= -9.1D-01, -1.0D+00, 1.1D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 2.191969 12 O s 217 1.961394 8 C s
300 1.838110 11 C s 159 -1.794930 6 C s
141 1.716222 5 C dxy 43 -1.692239 2 C s
126 1.675341 5 C s 14 1.551442 1 C s
304 1.522886 11 C s 314 -1.500190 11 C dxx
Vector 425 Occ=0.000000D+00 E= 7.582568D+00
MO Center= -1.0D+00, -5.8D-01, 2.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.915501 4 O s 155 -2.515048 6 C s
127 2.461584 5 C px 98 2.335598 4 O px
122 -1.982553 5 C s 242 1.593856 9 C s
271 -1.571422 10 C s 272 -1.431421 10 C px
140 -1.266769 5 C dxx 143 -1.272992 5 C dyy
Vector 426 Occ=0.000000D+00 E= 7.650718D+00
MO Center= -9.0D-01, -1.2D+00, 2.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
273 -2.369932 10 C py 97 2.263315 4 O s
127 2.072181 5 C px 358 2.022402 13 O s
98 1.876943 4 O px 449 -1.873812 21 H s
126 1.718274 5 C s 140 -1.711600 5 C dxx
122 -1.600557 5 C s 373 -1.415299 13 O dxy
Vector 427 Occ=0.000000D+00 E= 8.613578D+00
MO Center= 1.8D+00, 7.1D-01, 3.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 3.550739 8 C s 126 3.440772 5 C s
180 3.325594 7 C s 238 3.067511 9 C s
151 3.035669 6 C s 14 2.785731 1 C s
184 2.586007 7 C s 267 2.476388 10 C s
43 -2.457309 2 C s 242 2.090404 9 C s
Vector 428 Occ=0.000000D+00 E= 8.742607D+00
MO Center= 1.5D+00, 4.6D-01, 2.9D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 -3.754515 9 C s 151 3.693453 6 C s
267 -3.583120 10 C s 180 3.041559 7 C s
271 -2.692109 10 C s 184 2.629333 7 C s
155 2.465860 6 C s 242 -2.268709 9 C s
284 1.682345 10 C dzz 255 1.656712 9 C dzz
Vector 429 Occ=0.000000D+00 E= 8.752173D+00
MO Center= 1.2D+00, 5.1D-01, 3.2D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.105047 5 C s 122 3.650448 5 C s
209 -3.523472 8 C s 213 -3.089400 8 C s
267 2.988017 10 C s 151 2.460152 6 C s
140 -2.432232 5 C dxx 134 -2.036701 5 C dxx
139 -2.043854 5 C dzz 137 -2.007418 5 C dyy
Vector 430 Occ=0.000000D+00 E= 8.823585D+00
MO Center= -3.1D+00, 8.4D-01, -2.1D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.110587 1 C s 6 5.979121 1 C s
39 4.136715 2 C s 14 3.520063 1 C s
43 -3.334678 2 C s 18 -2.826462 1 C dxx
21 -2.824636 1 C dyy 23 -2.822980 1 C dzz
35 2.700268 2 C s 27 -2.183253 1 C dyy
Vector 431 Occ=0.000000D+00 E= 8.898000D+00
MO Center= -1.3D+00, -5.2D-02, -2.7D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.757804 2 C s 10 -4.623961 1 C s
300 -4.382846 11 C s 35 3.831211 2 C s
296 -3.423049 11 C s 50 -2.202015 2 C dyy
52 -2.205602 2 C dzz 56 -2.192800 2 C dyy
58 -2.200188 2 C dzz 47 -2.149193 2 C dxx
Vector 432 Occ=0.000000D+00 E= 8.906053D+00
MO Center= -5.6D-01, -8.0D-01, -1.9D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 6.538767 11 C s 39 6.028616 2 C s
296 4.362075 11 C s 10 -3.631070 1 C s
35 2.760487 2 C s 304 2.592071 11 C s
308 -2.367079 11 C dxx 311 -2.370088 11 C dyy
313 -2.359678 11 C dzz 314 -2.348005 11 C dxx
Vector 433 Occ=0.000000D+00 E= 8.977100D+00
MO Center= 1.5D+00, 6.9D-01, 3.4D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.810550 7 C s 271 5.348422 10 C s
155 -4.595141 6 C s 242 -4.195548 9 C s
188 -3.536647 7 C s 304 3.464843 11 C s
180 3.334880 7 C s 151 -2.724801 6 C s
267 2.675128 10 C s 300 -2.589279 11 C s
Vector 434 Occ=0.000000D+00 E= 8.994512D+00
MO Center= 1.6D+00, 4.9D-01, 2.9D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.125625 5 C s 213 5.637257 8 C s
155 -4.386994 6 C s 217 -4.332819 8 C s
159 3.652962 6 C s 242 -3.358257 9 C s
209 3.278059 8 C s 271 -2.688606 10 C s
122 2.525607 5 C s 140 -2.362059 5 C dxx
Vector 435 Occ=0.000000D+00 E= 9.105328D+00
MO Center= 1.5D+00, 3.7D-01, 2.8D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.160169 5 C s 271 -8.157511 10 C s
242 7.003084 9 C s 155 -6.601020 6 C s
213 -6.255502 8 C s 184 6.009902 7 C s
300 2.928812 11 C s 238 2.342970 9 C s
209 -2.148062 8 C s 217 2.069076 8 C s
Vector 436 Occ=0.000000D+00 E= 1.773317D+01
MO Center= -1.2D-01, -2.4D+00, -1.6D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
354 5.847767 13 O s 325 4.980092 12 O s
358 4.333519 13 O s 329 3.914039 12 O s
217 2.876608 8 C s 366 -2.482608 13 O dxx
369 -2.484895 13 O dyy 371 -2.493941 13 O dzz
337 -2.107017 12 O dxx 340 -2.111812 12 O dyy
Vector 437 Occ=0.000000D+00 E= 1.785828D+01
MO Center= -1.5D+00, 1.6D+00, -1.1D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 7.203208 3 O s 68 6.821829 3 O s
76 -3.152758 3 O dxx 79 -3.157693 3 O dyy
81 -3.158166 3 O dzz 82 -2.704923 3 O dxx
217 -2.713154 8 C s 85 -2.659665 3 O dyy
87 -2.654254 3 O dzz 72 -2.446349 3 O s
Vector 438 Occ=0.000000D+00 E= 1.798167D+01
MO Center= 1.1D-01, -2.3D+00, -2.1D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 6.106562 12 O s 325 5.439841 12 O s
358 -4.885471 13 O s 354 -4.371205 13 O s
126 2.830588 5 C s 337 -2.430761 12 O dxx
340 -2.438991 12 O dyy 342 -2.435760 12 O dzz
97 2.336255 4 O s 93 2.150391 4 O s
Vector 439 Occ=0.000000D+00 E= 1.801766D+01
MO Center= -1.1D+00, 8.5D-02, 3.3D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.590111 4 O s 93 6.773624 4 O s
108 -3.095067 4 O dyy 105 -3.072572 4 O dxx
110 -3.086490 4 O dzz 111 -2.898633 4 O dxx
116 -2.808686 4 O dzz 114 -2.793643 4 O dyy
127 2.395885 5 C px 68 -2.321887 3 O s
Vector 440 Occ=0.000000D+00 E= 3.482712D+01
MO Center= 1.8D+00, 6.3D-01, 3.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.077773 5 C s 242 3.269221 9 C s
14 3.217722 1 C s 209 3.227914 8 C s
184 3.150349 7 C s 151 2.859721 6 C s
238 2.711081 9 C s 180 2.684710 7 C s
43 -2.510850 2 C s 267 2.170295 10 C s
Vector 441 Occ=0.000000D+00 E= 3.535086D+01
MO Center= -3.1D+00, 8.1D-01, -1.6D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.635045 1 C s 6 5.635192 1 C s
14 4.436494 1 C s 43 -4.210360 2 C s
2 -4.153612 1 C s 39 3.956182 2 C s
18 -2.542372 1 C dxx 21 -2.531534 1 C dyy
23 -2.529572 1 C dzz 24 -2.484642 1 C dxx
Vector 442 Occ=0.000000D+00 E= 3.582658D+01
MO Center= 1.5D+00, 9.0D-02, 2.2D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 7.030768 11 C s 184 -5.787357 7 C s
242 4.327209 9 C s 271 -4.262947 10 C s
180 -3.999100 7 C s 176 3.120521 7 C s
296 2.827861 11 C s 43 2.712195 2 C s
292 -2.715257 11 C s 14 -2.555892 1 C s
Vector 443 Occ=0.000000D+00 E= 3.588927D+01
MO Center= -2.0D+00, 1.0D+00, -3.2D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.622192 2 C s 10 -5.944329 1 C s
35 4.230453 2 C s 31 -4.171394 2 C s
53 -3.368171 2 C dxx 56 -3.308219 2 C dyy
58 -3.241527 2 C dzz 50 -2.565912 2 C dyy
52 -2.565756 2 C dzz 47 -2.529950 2 C dxx
Vector 444 Occ=0.000000D+00 E= 3.596678D+01
MO Center= 1.7D+00, 9.7D-01, 3.8D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.164773 6 C s 213 -5.380250 8 C s
217 4.827437 8 C s 242 4.506954 9 C s
151 3.620655 6 C s 209 -3.260290 8 C s
147 -3.142726 6 C s 160 -2.831585 6 C px
172 -2.726832 6 C dyy 205 2.687401 8 C s
Vector 445 Occ=0.000000D+00 E= 3.614959D+01
MO Center= 1.3D+00, -4.7D-01, 1.1D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.731853 8 C s 304 -5.334609 11 C s
188 4.790331 7 C s 184 -4.136297 7 C s
267 -3.940650 10 C s 271 -3.872944 10 C s
300 -3.745545 11 C s 296 -3.556386 11 C s
209 3.155299 8 C s 159 3.042847 6 C s
Vector 446 Occ=0.000000D+00 E= 3.630337D+01
MO Center= 1.2D+00, -4.7D-01, 1.2D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 5.028367 10 C s 300 -4.621151 11 C s
238 4.530262 9 C s 126 -4.216983 5 C s
151 -3.433009 6 C s 234 -2.808359 9 C s
285 -2.377884 10 C dxx 127 -2.311433 5 C px
217 2.296211 8 C s 292 2.265880 11 C s
Vector 447 Occ=0.000000D+00 E= 3.639376D+01
MO Center= 7.2D-01, 2.5D-01, 2.6D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.856763 5 C s 122 3.698241 5 C s
242 -3.264080 9 C s 267 3.211896 10 C s
180 -3.111827 7 C s 118 -3.074067 5 C s
140 -2.987691 5 C dxx 217 -2.733498 8 C s
184 -2.612839 7 C s 300 -2.618701 11 C s
Vector 448 Occ=0.000000D+00 E= 3.686546D+01
MO Center= 9.4D-01, 3.9D-01, 3.0D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.043461 5 C s 271 -5.772807 10 C s
155 -4.456761 6 C s 122 4.086722 5 C s
242 3.932488 9 C s 300 3.622977 11 C s
118 -3.070032 5 C s 151 -2.964566 6 C s
209 -2.974410 8 C s 238 2.953655 9 C s
Vector 449 Occ=0.000000D+00 E= 6.722942D+01
MO Center= 1.2D-01, -2.4D+00, -2.9D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 4.686142 12 O s 325 3.917257 12 O s
354 3.401257 13 O s 358 3.295343 13 O s
321 -3.190491 12 O s 217 2.846082 8 C s
350 -2.716422 13 O s 159 -2.080271 6 C s
320 1.996971 12 O s 343 -1.827192 12 O dxx
Vector 450 Occ=0.000000D+00 E= 6.768981D+01
MO Center= -1.5D+00, 1.5D+00, -1.1D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.271156 3 O s 64 4.992568 3 O s
60 -4.212822 3 O s 217 -2.656283 8 C s
59 2.620120 3 O s 82 -2.528477 3 O dxx
85 -2.493240 3 O dyy 87 -2.490796 3 O dzz
72 -2.477323 3 O s 76 -2.294256 3 O dxx
Vector 451 Occ=0.000000D+00 E= 6.810430D+01
MO Center= -4.4D-02, -2.6D+00, -1.5D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 -6.030664 13 O s 329 5.913649 12 O s
354 -3.806393 13 O s 325 3.343459 12 O s
350 3.278056 13 O s 321 -2.922055 12 O s
126 2.681542 5 C s 272 2.261677 10 C px
377 2.057696 13 O dzz 349 -2.028089 13 O s
Vector 452 Occ=0.000000D+00 E= 6.898317D+01
MO Center= -1.2D+00, 3.4D-01, 4.7D-01, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.813792 4 O s 93 5.082107 4 O s
89 -4.476860 4 O s 127 3.177134 5 C px
217 -3.174247 8 C s 111 -3.052805 4 O dxx
116 -2.952625 4 O dzz 114 -2.923253 4 O dyy
88 2.742782 4 O s 108 -2.496408 4 O dyy
center of mass
--------------
x = 0.03178544 y = -0.05043293 z = -0.00955002
moments of inertia (a.u.)
------------------
1821.093350422460 267.688276862589 -217.687342194299
267.688276862589 2325.187388786823 -38.356643289331
-217.687342194299 -38.356643289331 3821.943715329104
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -47.000000 -47.000000 94.000000
1 1 0 0 -0.655664 -0.263757 -0.263757 -0.128149
1 0 1 0 1.579301 0.620104 0.620104 0.339094
1 0 0 1 0.864401 0.065955 0.065955 0.732491
2 2 0 0 -42.568424 -629.883084 -629.883084 1217.197744
2 1 1 0 3.097254 68.243894 68.243894 -133.390534
2 1 0 1 -0.348721 -57.368866 -57.368866 114.389011
2 0 2 0 -65.401775 -466.944481 -466.944481 868.487187
2 0 1 1 1.753499 -11.767966 -11.767966 25.289432
2 0 0 2 -58.153136 -72.174058 -72.174058 86.194980
Line search:
step= 1.00 grad=-2.0D-06 hess= 8.5D-07 energy= -648.178806 mode=accept
new step= 1.00 predicted energy= -648.178806
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 C 6.0000 -3.46368264 0.76155895 -0.15004626
2 C 6.0000 -2.02706622 1.08544704 -0.39539884
3 O 8.0000 -1.59142119 1.85027594 -1.19618322
4 O 8.0000 -1.22793742 0.34716847 0.45605676
5 C 6.0000 0.15748718 0.46589982 0.35599068
6 C 6.0000 0.75205627 1.69707322 0.56740907
7 C 6.0000 2.13125381 1.80329499 0.52400046
8 C 6.0000 2.91026269 0.68185349 0.27086357
9 C 6.0000 2.30277493 -0.54153724 0.06578057
10 C 6.0000 0.91551333 -0.67811184 0.10744599
11 C 6.0000 0.37933920 -2.06316009 -0.11508555
12 O 8.0000 1.08057979 -2.95872566 -0.49444997
13 O 8.0000 -0.91624005 -2.27804728 0.14681180
14 H 1.0000 -3.69943327 0.85407599 0.91011484
15 H 1.0000 -3.66076272 -0.27189065 -0.44244877
16 H 1.0000 -4.08647194 1.42829475 -0.73831749
17 H 1.0000 0.13308641 2.56298592 0.75431257
18 H 1.0000 2.59622833 2.76709294 0.68810187
19 H 1.0000 3.98875681 0.76325779 0.23628208
20 H 1.0000 2.88013200 -1.43434334 -0.13416346
21 H 1.0000 -1.32682958 -1.44931454 0.43009480
Atomic Mass
-----------
C 12.000000
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 779.9926575955
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.1281491022 0.3390935992 0.7324906614
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C9H8O4 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 : 21
No. of electrons : 94
Alpha electrons : 47
Beta electrons : 47
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: 457
number of shells: 191
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-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.
--- ---------- --------- --------- ---------
C 0.70 49 20.0 434
O 0.60 49 18.0 434
H 0.35 45 21.0 434
Grid pruning is: on
Number of quadrature shells: 997
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 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.65026E-07
Largest S eigenvalue : 7.85708E-06
!! The overlap matrix has 5 vectors deemed linearly dependent with
eigenvalues:
4.65D-07 1.34D-06 3.50D-06 5.67D-06 7.86D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe0 formula=C9H8O4 charge=0 mult=1
Time after variat. SCF: 5043.4
Time prior to 1st pass: 5043.5
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.08 62083302
Stack Space remaining (MW): 62.26 62256188
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -648.1788063050 -1.43D+03 3.29D-06 9.22D-07 5101.8
d= 0,ls=0.0,diis 2 -648.1788060076 2.97D-07 2.19D-06 3.85D-06 5161.0
Total DFT energy = -648.178806007586
One electron energy = -2430.847464862867
Coulomb energy = 1088.215618802252
Exchange-Corr. energy = -85.539617542501
Nuclear repulsion energy = 779.992657595530
Numeric. integr. density = 93.999993781640
Total iterative time = 117.5s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.930180D+01
MO Center= -1.2D+00, 3.5D-01, 4.6D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.552835 4 O s 89 0.464187 4 O s
97 0.040693 4 O s
Vector 2 Occ=2.000000D+00 E=-1.925387D+01
MO Center= -9.2D-01, -2.3D+00, 1.5D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
349 0.552776 13 O s 350 0.464453 13 O s
358 0.031713 13 O s
Vector 3 Occ=2.000000D+00 E=-1.923229D+01
MO Center= -1.6D+00, 1.9D+00, -1.2D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.552749 3 O s 60 0.464516 3 O s
68 0.034442 3 O s
Vector 4 Occ=2.000000D+00 E=-1.919340D+01
MO Center= 1.1D+00, -3.0D+00, -4.9D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
320 0.552751 12 O s 321 0.464529 12 O s
329 0.034651 12 O s
Vector 5 Occ=2.000000D+00 E=-1.039217D+01
MO Center= -2.0D+00, 1.1D+00, -4.0D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565175 2 C s 31 0.455136 2 C s
39 0.078480 2 C s
Vector 6 Occ=2.000000D+00 E=-1.036352D+01
MO Center= 3.8D-01, -2.1D+00, -1.2D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
291 0.565209 11 C s 292 0.455026 11 C s
300 0.054858 11 C s 296 0.026045 11 C s
Vector 7 Occ=2.000000D+00 E=-1.032508D+01
MO Center= 1.6D-01, 4.7D-01, 3.6D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.565221 5 C s 118 0.454650 5 C s
126 0.047368 5 C s 122 0.029943 5 C s
Vector 8 Occ=2.000000D+00 E=-1.026780D+01
MO Center= 9.2D-01, -6.8D-01, 1.1D-01, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 0.565025 10 C s 263 0.454573 10 C s
271 0.037010 10 C s 267 0.032196 10 C s
Vector 9 Occ=2.000000D+00 E=-1.025997D+01
MO Center= -3.5D+00, 7.6D-01, -1.5D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565091 1 C s 2 0.455008 1 C s
10 0.055568 1 C s 14 0.031731 1 C s
6 0.027896 1 C s 43 -0.027525 2 C s
Vector 10 Occ=2.000000D+00 E=-1.025749D+01
MO Center= 2.1D+00, 1.8D+00, 5.2D-01, r^2= 8.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.556227 7 C s 176 0.447744 7 C s
146 0.097245 6 C s 147 0.078311 6 C s
184 0.041119 7 C s 180 0.031057 7 C s
Vector 11 Occ=2.000000D+00 E=-1.025555D+01
MO Center= 7.9D-01, 1.7D+00, 5.7D-01, r^2= 8.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.556649 6 C s 147 0.447955 6 C s
175 -0.097223 7 C s 176 -0.078214 7 C s
151 0.033959 6 C s 155 0.033545 6 C s
Vector 12 Occ=2.000000D+00 E=-1.025225D+01
MO Center= 2.3D+00, -5.3D-01, 6.8D-02, r^2= 5.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 0.561501 9 C s 234 0.451886 9 C s
204 0.062471 8 C s 205 0.050349 8 C s
238 0.033221 9 C s 242 0.031501 9 C s
Vector 13 Occ=2.000000D+00 E=-1.024920D+01
MO Center= 2.9D+00, 6.7D-01, 2.7D-01, r^2= 5.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 0.561195 8 C s 205 0.451699 8 C s
233 -0.062690 9 C s 234 -0.050383 9 C s
213 0.039429 8 C s 209 0.032717 8 C s
Vector 14 Occ=2.000000D+00 E=-1.182913D+00
MO Center= -1.3D+00, 7.2D-01, -3.5D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.418308 4 O s 97 0.255084 4 O s
64 0.230224 3 O s 35 0.197023 2 C s
68 0.147533 3 O s 89 -0.140019 4 O s
122 0.093327 5 C s 88 -0.090679 4 O s
31 -0.086180 2 C s 39 0.084983 2 C s
Vector 15 Occ=2.000000D+00 E=-1.141453D+00
MO Center= -2.7D-01, -2.1D+00, -5.1D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
354 0.407276 13 O s 325 0.242620 12 O s
358 0.241623 13 O s 296 0.221885 11 C s
350 -0.136597 13 O s 329 0.128579 12 O s
292 -0.095598 11 C s 349 -0.088566 13 O s
321 -0.082437 12 O s 64 -0.080793 3 O s
Vector 16 Occ=2.000000D+00 E=-1.097774D+00
MO Center= -1.5D+00, 1.2D+00, -5.6D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.416209 3 O s 93 -0.297960 4 O s
68 0.248487 3 O s 97 -0.197576 4 O s
60 -0.142106 3 O s 35 0.126119 2 C s
89 0.099441 4 O s 38 -0.093609 2 C pz
59 -0.092285 3 O s 37 0.087252 2 C py
Vector 17 Occ=2.000000D+00 E=-1.055983D+00
MO Center= 3.2D-01, -2.5D+00, -2.0D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 0.408786 12 O s 354 -0.315649 13 O s
329 0.281628 12 O s 358 -0.193920 13 O s
321 -0.140355 12 O s 297 0.111970 11 C px
350 0.105628 13 O s 296 0.098266 11 C s
320 -0.091060 12 O s 293 0.089350 11 C px
Vector 18 Occ=2.000000D+00 E=-9.176258D-01
MO Center= 1.3D+00, 4.9D-01, 2.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.215057 10 C s 122 0.213374 5 C s
238 0.200393 9 C s 151 0.196768 6 C s
180 0.197426 7 C s 209 0.182996 8 C s
93 -0.080417 4 O s 263 -0.080433 10 C s
271 0.078208 10 C s 118 -0.077446 5 C s
Vector 19 Occ=2.000000D+00 E=-8.319715D-01
MO Center= -9.6D-01, 7.0D-01, 7.8D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.270932 1 C s 35 0.201453 2 C s
209 0.181095 8 C s 122 -0.167517 5 C s
180 0.149369 7 C s 94 -0.126171 4 O px
68 -0.106969 3 O s 64 -0.104173 3 O s
238 0.104585 9 C s 2 -0.098506 1 C s
Vector 20 Occ=2.000000D+00 E=-8.128143D-01
MO Center= 1.1D+00, 3.5D-01, 2.6D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.278417 10 C s 151 -0.246281 6 C s
180 -0.223564 7 C s 238 0.200661 9 C s
263 -0.102115 10 C s 124 -0.088955 5 C py
147 0.088840 6 C s 6 0.086670 1 C s
296 0.085718 11 C s 176 0.084724 7 C s
Vector 21 Occ=2.000000D+00 E=-7.857145D-01
MO Center= -2.8D-01, 6.7D-01, 1.1D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.268263 1 C s 209 -0.233249 8 C s
122 0.190959 5 C s 151 0.173114 6 C s
238 -0.157262 9 C s 93 -0.111467 4 O s
2 -0.099423 1 C s 36 -0.090982 2 C px
205 0.085545 8 C s 10 0.080363 1 C s
Vector 22 Occ=2.000000D+00 E=-6.974374D-01
MO Center= -3.6D-01, 3.6D-01, 1.7D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.187840 4 O px 209 0.184118 8 C s
6 0.157643 1 C s 98 0.145783 4 O px
35 -0.143275 2 C s 296 -0.126822 11 C s
90 0.125224 4 O px 151 -0.121758 6 C s
267 -0.119246 10 C s 122 0.116793 5 C s
Vector 23 Occ=2.000000D+00 E=-6.807310D-01
MO Center= 1.2D+00, 2.5D-01, 2.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.240060 7 C s 238 -0.219069 9 C s
296 0.184597 11 C s 151 -0.153975 6 C s
124 -0.118488 5 C py 211 0.113078 8 C py
267 0.108515 10 C s 354 -0.104762 13 O s
268 -0.097788 10 C px 419 0.088693 18 H s
Vector 24 Occ=2.000000D+00 E=-6.449996D-01
MO Center= -3.3D-01, -1.5D+00, 1.6D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
355 0.246352 13 O px 296 0.207517 11 C s
351 0.164972 13 O px 359 0.158251 13 O px
449 -0.155655 21 H s 297 -0.130939 11 C px
325 -0.130652 12 O s 448 -0.127052 21 H s
356 -0.115094 13 O py 329 -0.109214 12 O s
Vector 25 Occ=2.000000D+00 E=-6.246850D-01
MO Center= 5.9D-01, 2.7D-01, 2.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.175622 5 C s 238 -0.150023 9 C s
269 0.146671 10 C py 35 0.142649 2 C s
123 0.127603 5 C px 151 -0.121859 6 C s
439 -0.103400 20 H s 265 0.099992 10 C py
242 -0.098338 9 C s 409 -0.097125 17 H s
Vector 26 Occ=2.000000D+00 E=-5.735073D-01
MO Center= 9.3D-01, -6.6D-02, 1.6D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.151049 8 C s 429 0.124262 19 H s
298 0.122403 11 C py 238 -0.120790 9 C s
93 -0.115488 4 O s 152 -0.115705 6 C px
356 0.108390 13 O py 296 0.106782 11 C s
180 -0.105927 7 C s 269 -0.105955 10 C py
Vector 27 Occ=2.000000D+00 E=-5.451943D-01
MO Center= -1.9D+00, 9.5D-01, -2.9D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.221067 2 C s 36 -0.165354 2 C px
68 -0.161809 3 O s 65 -0.160105 3 O px
7 0.152311 1 C px 14 -0.142457 1 C s
64 -0.137403 3 O s 69 -0.121110 3 O px
44 -0.113973 2 C px 32 -0.110470 2 C px
Vector 28 Occ=2.000000D+00 E=-5.428184D-01
MO Center= -3.8D-01, 8.2D-01, -1.3D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.191068 3 O s 68 0.169059 3 O s
94 -0.140037 4 O px 35 -0.137724 2 C s
67 -0.127320 3 O pz 95 -0.124918 4 O py
99 -0.118246 4 O py 98 -0.115984 4 O px
66 0.109422 3 O py 97 0.108577 4 O s
Vector 29 Occ=2.000000D+00 E=-5.364964D-01
MO Center= -7.5D-01, 6.0D-01, 5.4D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.199391 4 O pz 100 0.182993 4 O pz
92 0.134375 4 O pz 37 0.115935 2 C py
304 0.112782 11 C s 14 -0.111382 1 C s
66 0.101175 3 O py 38 0.093720 2 C pz
272 0.093041 10 C px 188 -0.091057 7 C s
Vector 30 Occ=2.000000D+00 E=-5.116920D-01
MO Center= 9.6D-01, 7.6D-01, 1.6D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.160685 7 C py 210 0.143132 8 C px
419 0.130432 18 H s 296 -0.121046 11 C s
178 0.110649 7 C py 429 0.103219 19 H s
269 0.100212 10 C py 124 -0.099276 5 C py
206 0.099462 8 C px 66 0.095678 3 O py
Vector 31 Occ=2.000000D+00 E=-4.974480D-01
MO Center= -7.1D-01, 6.6D-01, -1.3D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.160375 3 O pz 37 0.132083 2 C py
71 0.117425 3 O pz 181 -0.110239 7 C px
63 0.109507 3 O pz 379 0.104289 14 H s
211 -0.102439 8 C py 240 0.099735 9 C py
68 -0.099016 3 O s 9 0.096934 1 C pz
Vector 32 Occ=2.000000D+00 E=-4.763783D-01
MO Center= 4.1D-02, -1.7D+00, -1.3D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
299 0.223935 11 C pz 357 0.189978 13 O pz
361 0.161626 13 O pz 295 0.144442 11 C pz
353 0.126544 13 O pz 328 0.121729 12 O pz
327 -0.117955 12 O py 303 0.113589 11 C pz
332 0.105078 12 O pz 270 0.098994 10 C pz
Vector 33 Occ=2.000000D+00 E=-4.720067D-01
MO Center= 9.1D-01, -1.3D-01, 1.2D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.155331 6 C py 409 0.138719 17 H s
439 -0.138738 20 H s 240 0.121908 9 C py
239 -0.113330 9 C px 408 0.107999 17 H s
149 0.106849 6 C py 267 0.104651 10 C s
438 -0.104171 20 H s 122 -0.101381 5 C s
Vector 34 Occ=2.000000D+00 E=-4.644703D-01
MO Center= 6.4D-01, -1.4D+00, -1.4D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 0.213699 12 O s 325 0.188413 12 O s
327 -0.184318 12 O py 297 -0.134994 11 C px
323 -0.129916 12 O py 331 -0.125952 12 O py
326 0.120162 12 O px 328 -0.117077 12 O pz
298 0.113504 11 C py 239 -0.099252 9 C px
Vector 35 Occ=2.000000D+00 E=-4.570062D-01
MO Center= -2.1D+00, 4.7D-01, -3.0D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.175866 1 C py 399 0.149173 16 H s
96 -0.137054 4 O pz 68 0.134924 3 O s
66 0.127728 3 O py 389 -0.124231 15 H s
4 0.121708 1 C py 67 -0.121426 3 O pz
14 0.114496 1 C s 100 -0.114564 4 O pz
Vector 36 Occ=2.000000D+00 E=-4.481813D-01
MO Center= -1.7D+00, 7.6D-01, -5.9D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
399 0.184109 16 H s 7 -0.164235 1 C px
94 -0.141134 4 O px 9 -0.138160 1 C pz
398 0.127914 16 H s 98 -0.127170 4 O px
210 0.118535 8 C px 123 0.117344 5 C px
3 -0.112175 1 C px 93 0.108486 4 O s
Vector 37 Occ=2.000000D+00 E=-4.339850D-01
MO Center= -1.4D+00, 5.8D-01, 8.3D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.182483 4 O py 99 0.179294 4 O py
128 -0.156783 5 C py 379 -0.153157 14 H s
389 0.149189 15 H s 9 -0.148254 1 C pz
8 -0.125615 1 C py 91 0.123801 4 O py
66 0.108641 3 O py 211 -0.108576 8 C py
Vector 38 Occ=2.000000D+00 E=-4.286682D-01
MO Center= 6.1D-01, -4.3D-01, 2.1D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
356 0.221260 13 O py 358 -0.164111 13 O s
360 0.164443 13 O py 352 0.151077 13 O py
354 -0.138094 13 O s 181 0.130860 7 C px
419 0.122887 18 H s 152 -0.121605 6 C px
449 0.120298 21 H s 329 -0.109884 12 O s
Vector 39 Occ=2.000000D+00 E=-4.081522D-01
MO Center= 1.3D-01, 6.2D-01, -6.6D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.150656 3 O pz 183 -0.124427 7 C pz
71 0.117815 3 O pz 125 -0.118222 5 C pz
66 0.115417 3 O py 154 -0.115214 6 C pz
241 -0.113193 9 C pz 70 0.104572 3 O py
63 0.101548 3 O pz 37 0.099754 2 C py
Vector 40 Occ=2.000000D+00 E=-3.976206D-01
MO Center= 1.3D+00, 5.5D-01, 1.5D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.143855 7 C py 240 0.132195 9 C py
212 -0.116199 8 C pz 439 -0.115774 20 H s
211 -0.103747 8 C py 186 0.098298 7 C py
178 0.097161 7 C py 66 -0.090816 3 O py
124 0.090546 5 C py 236 0.089284 9 C py
Vector 41 Occ=2.000000D+00 E=-3.883005D-01
MO Center= 9.0D-01, -4.2D-02, 1.6D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
356 0.162299 13 O py 268 0.147088 10 C px
210 0.143673 8 C px 239 -0.142606 9 C px
360 0.127026 13 O py 429 0.122125 19 H s
352 0.110313 13 O py 152 0.109576 6 C px
181 -0.108573 7 C px 96 -0.107498 4 O pz
Vector 42 Occ=2.000000D+00 E=-3.632519D-01
MO Center= -1.3D-01, 2.6D-01, -2.4D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 0.224432 5 C py 95 -0.201108 4 O py
99 -0.200335 4 O py 91 -0.136410 4 O py
96 -0.135316 4 O pz 100 -0.135808 4 O pz
66 0.133554 3 O py 67 0.126296 3 O pz
356 -0.125238 13 O py 70 0.118296 3 O py
Vector 43 Occ=2.000000D+00 E=-3.394047D-01
MO Center= 6.6D-02, -2.2D+00, -9.4D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
357 0.305062 13 O pz 361 0.279713 13 O pz
328 -0.260504 12 O pz 332 -0.220216 12 O pz
353 0.203414 13 O pz 324 -0.173421 12 O pz
355 0.079654 13 O px 299 -0.078993 11 C pz
359 0.073924 13 O px 101 -0.072898 4 O s
Vector 44 Occ=2.000000D+00 E=-3.296518D-01
MO Center= -1.6D+00, 1.4D+00, -7.8D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.359201 3 O px 69 0.322515 3 O px
61 0.243310 3 O px 14 0.217754 1 C s
43 -0.165154 2 C s 44 0.145516 2 C px
95 -0.125418 4 O py 99 -0.115404 4 O py
67 0.114042 3 O pz 71 0.105782 3 O pz
Vector 45 Occ=2.000000D+00 E=-3.006496D-01
MO Center= 8.9D-01, -2.3D+00, -2.9D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
326 0.289893 12 O px 330 0.258253 12 O px
327 0.240123 12 O py 331 0.219335 12 O py
322 0.197271 12 O px 323 0.162557 12 O py
304 -0.124054 11 C s 355 0.124484 13 O px
269 0.122433 10 C py 300 -0.110800 11 C s
Vector 46 Occ=2.000000D+00 E=-2.908685D-01
MO Center= 1.3D+00, -5.2D-02, 1.5D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
270 0.222920 10 C pz 183 -0.198526 7 C pz
274 0.172235 10 C pz 187 -0.161553 7 C pz
241 0.142535 9 C pz 154 -0.141812 6 C pz
266 0.139081 10 C pz 328 -0.129347 12 O pz
179 -0.125142 7 C pz 327 0.121188 12 O py
Vector 47 Occ=2.000000D+00 E=-2.857420D-01
MO Center= 1.3D+00, 5.6D-01, 3.0D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.221249 5 C pz 212 -0.218773 8 C pz
129 0.188777 5 C pz 216 -0.181303 8 C pz
154 0.170605 6 C pz 241 -0.164128 9 C pz
158 0.139245 6 C pz 121 0.138384 5 C pz
208 -0.137911 8 C pz 245 -0.129114 9 C pz
Vector 48 Occ=0.000000D+00 E=-6.085946D-02
MO Center= 1.1D+00, -2.4D-01, 1.4D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 0.449223 10 C pz 133 -0.341050 5 C pz
187 0.270478 7 C pz 191 0.262159 7 C pz
274 0.244214 10 C pz 131 -0.230505 5 C px
43 -0.227861 2 C s 249 -0.225248 9 C pz
303 0.209475 11 C pz 183 0.201946 7 C pz
Vector 49 Occ=0.000000D+00 E=-3.538092D-02
MO Center= 3.2D-01, 8.0D-01, 7.0D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.664753 2 C s 14 -0.599322 1 C s
162 -0.458867 6 C pz 133 0.362510 5 C pz
131 0.358307 5 C px 217 0.336714 8 C s
160 -0.324442 6 C px 188 0.309207 7 C s
249 -0.281778 9 C pz 41 -0.280334 2 C py
Vector 50 Occ=0.000000D+00 E=-1.643099D-02
MO Center= -9.8D-01, 9.4D-01, 3.2D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.027816 1 C s 381 -0.726288 14 H s
411 -0.694023 17 H s 217 0.532249 8 C s
131 0.491642 5 C px 160 -0.404618 6 C px
44 0.397551 2 C px 391 0.336504 15 H s
161 0.326070 6 C py 42 0.321314 2 C pz
Vector 51 Occ=0.000000D+00 E=-1.081657D-02
MO Center= -2.8D+00, 7.9D-01, 4.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.630890 1 C s 217 1.283879 8 C s
43 -1.217463 2 C s 381 -1.213844 14 H s
411 -1.154468 17 H s 391 -1.042468 15 H s
160 -0.930337 6 C px 401 -0.630364 16 H s
246 0.569449 9 C s 190 0.513099 7 C py
Vector 52 Occ=0.000000D+00 E= 1.351196D-03
MO Center= 2.3D+00, 2.1D+00, 5.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.090558 1 C s 43 -2.474664 2 C s
421 2.447872 18 H s 217 -2.233574 8 C s
190 -1.796383 7 C py 431 1.801478 19 H s
131 -1.481324 5 C px 188 -1.187276 7 C s
160 1.037872 6 C px 411 0.961128 17 H s
Vector 53 Occ=0.000000D+00 E= 1.717514D-02
MO Center= 1.4D+00, 9.7D-01, 5.2D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
411 3.429904 17 H s 217 2.807995 8 C s
431 -2.687046 19 H s 161 -2.236577 6 C py
159 -2.207847 6 C s 218 1.926241 8 C px
441 -1.895488 20 H s 189 -1.830088 7 C px
248 -1.647049 9 C py 421 1.103672 18 H s
Vector 54 Occ=0.000000D+00 E= 2.553758D-02
MO Center= -2.3D+00, 6.9D-01, 3.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.236422 1 C s 43 -4.456367 2 C s
401 -2.747567 16 H s 451 1.886234 21 H s
411 1.846184 17 H s 131 -1.751247 5 C px
160 1.586358 6 C px 248 1.369183 9 C py
161 -1.256053 6 C py 421 -1.261420 18 H s
Vector 55 Occ=0.000000D+00 E= 3.268632D-02
MO Center= -2.0D+00, 4.8D-01, 1.4D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.845137 1 C s 43 -4.833057 2 C s
381 -3.170058 14 H s 44 2.415543 2 C px
431 -2.104302 19 H s 15 1.817468 1 C px
411 1.819815 17 H s 160 1.684702 6 C px
218 1.670192 8 C px 391 1.570628 15 H s
Vector 56 Occ=0.000000D+00 E= 3.360326D-02
MO Center= 2.8D-01, 8.5D-01, 2.2D-01, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
421 -4.398893 18 H s 14 4.200999 1 C s
43 -3.388249 2 C s 190 3.370565 7 C py
411 2.826655 17 H s 441 2.831799 20 H s
248 2.211616 9 C py 161 -2.199919 6 C py
277 -1.513747 10 C py 401 1.501857 16 H s
Vector 57 Occ=0.000000D+00 E= 4.347426D-02
MO Center= 5.0D-01, -5.5D-01, 9.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 1.576783 15 H s 401 -1.252291 16 H s
14 -1.126740 1 C s 451 -0.899646 21 H s
431 0.889280 19 H s 220 0.791903 8 C pz
133 -0.776665 5 C pz 191 -0.777579 7 C pz
421 -0.686838 18 H s 162 0.676302 6 C pz
Vector 58 Occ=0.000000D+00 E= 4.657843D-02
MO Center= -4.5D-01, 3.3D-01, 2.6D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.656618 1 C s 43 -5.124466 2 C s
391 -2.157549 15 H s 44 2.144254 2 C px
401 2.152464 16 H s 188 -2.052414 7 C s
441 -1.975728 20 H s 421 1.822213 18 H s
411 -1.764255 17 H s 15 1.589492 1 C px
Vector 59 Occ=0.000000D+00 E= 5.075549D-02
MO Center= 4.1D-01, 8.1D-03, 1.1D-01, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.833808 1 C s 43 -7.804479 2 C s
218 -4.384707 8 C px 431 4.314655 19 H s
441 -4.182946 20 H s 217 4.100122 8 C s
159 -3.886526 6 C s 44 3.860819 2 C px
247 3.168495 9 C px 15 2.995282 1 C px
Vector 60 Occ=0.000000D+00 E= 5.763209D-02
MO Center= 2.2D-01, 7.2D-01, -4.1D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.636289 1 C s 44 4.161957 2 C px
217 -3.429269 8 C s 160 2.800494 6 C px
431 -2.785039 19 H s 421 2.697962 18 H s
441 2.695204 20 H s 159 2.599485 6 C s
190 -2.562227 7 C py 381 2.391746 14 H s
Vector 61 Occ=0.000000D+00 E= 6.261370D-02
MO Center= -5.6D-01, 1.4D-01, 7.8D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 4.300699 5 C px 451 2.726808 21 H s
391 -2.712182 15 H s 14 2.306454 1 C s
411 -2.080955 17 H s 401 2.051426 16 H s
101 1.811924 4 O s 160 -1.585150 6 C px
161 1.559075 6 C py 132 -1.291703 5 C py
Vector 62 Occ=0.000000D+00 E= 7.119853D-02
MO Center= -1.3D-02, 8.3D-01, -6.7D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
411 3.217341 17 H s 160 2.805388 6 C px
421 -2.706145 18 H s 431 2.234132 19 H s
188 -2.214110 7 C s 304 1.807057 11 C s
381 -1.692167 14 H s 190 1.646214 7 C py
247 1.539046 9 C px 159 -1.499004 6 C s
Vector 63 Occ=0.000000D+00 E= 8.030935D-02
MO Center= -6.0D-01, -7.3D-01, 9.0D-02, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.601380 2 C s 14 -7.049531 1 C s
131 4.968029 5 C px 217 4.645767 8 C s
441 -4.424412 20 H s 160 -3.817335 6 C px
188 3.485411 7 C s 248 -3.182630 9 C py
159 -3.138871 6 C s 15 -3.071839 1 C px
Vector 64 Occ=0.000000D+00 E= 8.416768D-02
MO Center= 3.9D-01, 1.8D-01, -1.8D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 3.157527 10 C pz 133 -2.523055 5 C pz
14 -2.151948 1 C s 411 1.862549 17 H s
304 -1.809829 11 C s 307 -1.790943 11 C pz
188 1.678570 7 C s 249 -1.663668 9 C pz
131 -1.637151 5 C px 45 -1.524387 2 C py
Vector 65 Occ=0.000000D+00 E= 9.306357D-02
MO Center= -1.8D+00, 4.6D-01, 2.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 6.165791 7 C s 217 5.271742 8 C s
304 -5.017166 11 C s 17 3.626651 1 C pz
381 -3.633255 14 H s 160 -3.431950 6 C px
44 -3.232149 2 C px 130 -2.976180 5 C s
277 -2.788721 10 C py 189 -2.108259 7 C px
Vector 66 Occ=0.000000D+00 E= 9.439852D-02
MO Center= -7.3D-01, 7.7D-01, -4.6D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.700847 1 C s 44 3.690315 2 C px
131 2.933871 5 C px 46 2.399074 2 C pz
421 2.399451 18 H s 190 -2.333287 7 C py
278 -2.190985 10 C pz 133 2.179697 5 C pz
16 2.021163 1 C py 411 -1.913648 17 H s
Vector 67 Occ=0.000000D+00 E= 1.006773D-01
MO Center= -1.3D+00, 1.0D-01, -3.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.365999 2 C s 304 15.319435 11 C s
188 -10.831244 7 C s 14 -9.991106 1 C s
159 -6.848382 6 C s 277 6.633447 10 C py
219 6.459814 8 C py 247 5.354308 9 C px
190 5.181293 7 C py 15 -4.801450 1 C px
Vector 68 Occ=0.000000D+00 E= 1.047089D-01
MO Center= 1.6D+00, 1.1D+00, 3.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 8.859751 8 C s 131 6.128787 5 C px
190 5.457376 7 C py 159 -4.653492 6 C s
160 -4.335689 6 C px 14 3.967896 1 C s
421 -3.863537 18 H s 219 3.511507 8 C py
304 3.496573 11 C s 44 3.246246 2 C px
Vector 69 Occ=0.000000D+00 E= 1.079419D-01
MO Center= -4.6D-01, 7.4D-01, 3.3D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.833729 6 C s 217 -10.756603 8 C s
189 6.603740 7 C px 131 -5.291602 5 C px
161 4.956011 6 C py 275 4.859080 10 C s
130 4.623695 5 C s 411 -4.482270 17 H s
190 -4.344885 7 C py 43 3.793241 2 C s
Vector 70 Occ=0.000000D+00 E= 1.164308D-01
MO Center= -2.9D-01, 6.1D-01, 2.7D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.637324 1 C s 217 17.312185 8 C s
188 14.038302 7 C s 304 -12.970504 11 C s
43 -12.501316 2 C s 160 -9.907824 6 C px
130 -6.258055 5 C s 44 5.878794 2 C px
132 -5.674465 5 C py 159 -5.499512 6 C s
Vector 71 Occ=0.000000D+00 E= 1.226255D-01
MO Center= 8.6D-01, 3.6D-01, 3.6D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 7.020068 7 C s 304 -6.370518 11 C s
160 -5.526106 6 C px 411 -4.786235 17 H s
218 -4.076481 8 C px 246 -3.676413 9 C s
130 -3.537177 5 C s 431 3.544513 19 H s
219 -3.226705 8 C py 276 -3.185865 10 C px
Vector 72 Occ=0.000000D+00 E= 1.241736D-01
MO Center= 1.7D+00, -1.1D-01, 3.0D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 15.084362 7 C s 304 -15.146090 11 C s
218 10.497083 8 C px 159 10.169345 6 C s
219 -8.529212 8 C py 431 -8.390969 19 H s
43 8.247700 2 C s 14 -7.477287 1 C s
247 -7.409167 9 C px 246 -6.019788 9 C s
Vector 73 Occ=0.000000D+00 E= 1.290657D-01
MO Center= 8.9D-01, 7.0D-01, 2.8D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 5.978970 8 C s 411 5.985822 17 H s
161 -4.722158 6 C py 431 -4.196485 19 H s
218 3.954707 8 C px 159 -3.315992 6 C s
44 -3.074799 2 C px 248 -3.018616 9 C py
189 -2.935647 7 C px 391 -2.493923 15 H s
Vector 74 Occ=0.000000D+00 E= 1.316242D-01
MO Center= 1.8D+00, 1.2D+00, 4.1D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 11.181205 11 C s 190 10.935365 7 C py
188 -9.885580 7 C s 421 -9.601536 18 H s
43 -6.994480 2 C s 159 -6.469826 6 C s
248 6.248653 9 C py 219 5.494997 8 C py
441 4.696085 20 H s 277 4.664351 10 C py
Vector 75 Occ=0.000000D+00 E= 1.364329D-01
MO Center= 4.6D-01, -5.6D-02, 4.6D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 7.447295 8 C s 14 -5.899075 1 C s
441 -4.901046 20 H s 44 -4.672776 2 C px
189 -4.584598 7 C px 248 -4.270757 9 C py
451 -4.182067 21 H s 131 -3.455197 5 C px
160 -3.429485 6 C px 246 3.233903 9 C s
Vector 76 Occ=0.000000D+00 E= 1.395942D-01
MO Center= -1.1D-01, 4.9D-01, 2.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.873835 8 C s 159 -3.859896 6 C s
160 -3.200710 6 C px 401 -2.736290 16 H s
17 -2.673045 1 C pz 381 2.663925 14 H s
451 2.599120 21 H s 189 -2.503793 7 C px
14 -2.454244 1 C s 411 -2.174815 17 H s
Vector 77 Occ=0.000000D+00 E= 1.415409D-01
MO Center= -1.1D+00, 6.9D-01, 2.8D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 21.591165 1 C s 43 -14.798401 2 C s
188 -10.431276 7 C s 160 8.232678 6 C px
44 6.095255 2 C px 217 -5.735639 8 C s
304 4.856355 11 C s 130 4.561405 5 C s
401 -4.359601 16 H s 411 4.357966 17 H s
Vector 78 Occ=0.000000D+00 E= 1.465660D-01
MO Center= 2.3D-01, -5.3D-01, 6.4D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 14.972637 8 C s 159 -9.172266 6 C s
14 -8.185697 1 C s 189 -7.319435 7 C px
160 -6.998826 6 C px 190 5.486403 7 C py
391 4.312524 15 H s 304 4.254072 11 C s
219 3.825021 8 C py 246 3.343969 9 C s
Vector 79 Occ=0.000000D+00 E= 1.514255D-01
MO Center= -1.0D+00, 1.3D+00, -9.0D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.695420 1 C s 44 8.877390 2 C px
43 -6.800146 2 C s 217 -6.460861 8 C s
160 5.602289 6 C px 133 4.399629 5 C pz
401 4.058373 16 H s 15 4.014713 1 C px
162 -3.879953 6 C pz 451 -3.705503 21 H s
Vector 80 Occ=0.000000D+00 E= 1.525531D-01
MO Center= 5.8D-01, -1.2D-01, 2.0D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 7.977613 20 H s 247 -7.118959 9 C px
217 -6.269381 8 C s 219 -6.297791 8 C py
248 6.153716 9 C py 14 -5.865428 1 C s
44 -5.693540 2 C px 189 5.473222 7 C px
305 -4.884485 11 C px 131 -4.802440 5 C px
Vector 81 Occ=0.000000D+00 E= 1.599488D-01
MO Center= -6.5D-01, 2.2D-01, 3.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.073035 1 C s 43 -17.016372 2 C s
217 -8.222087 8 C s 44 7.489081 2 C px
160 6.800535 6 C px 188 -5.808931 7 C s
132 4.856408 5 C py 248 4.639489 9 C py
15 4.262678 1 C px 381 -4.206020 14 H s
Vector 82 Occ=0.000000D+00 E= 1.646769D-01
MO Center= 6.8D-01, -7.9D-01, -2.0D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.117563 2 C s 14 -13.518272 1 C s
188 8.297818 7 C s 304 -7.521611 11 C s
217 6.528630 8 C s 130 -6.383842 5 C s
218 6.244759 8 C px 431 -5.687766 19 H s
246 -5.309406 9 C s 305 5.289758 11 C px
Vector 83 Occ=0.000000D+00 E= 1.710435D-01
MO Center= -6.1D-01, 6.2D-01, 4.3D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 11.060945 8 C s 219 8.457012 8 C py
159 -8.039190 6 C s 189 -7.714263 7 C px
188 -7.154313 7 C s 304 4.693895 11 C s
246 4.417470 9 C s 391 4.426887 15 H s
160 -4.308653 6 C px 421 3.962713 18 H s
Vector 84 Occ=0.000000D+00 E= 1.729109D-01
MO Center= -4.4D-01, 3.2D-01, 4.7D-02, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 26.672834 8 C s 159 -19.498444 6 C s
160 -13.426317 6 C px 189 -10.866176 7 C px
190 10.463275 7 C py 275 -9.435336 10 C s
218 -9.235693 8 C px 131 9.128634 5 C px
441 -8.703993 20 H s 130 -8.611442 5 C s
Vector 85 Occ=0.000000D+00 E= 1.842346D-01
MO Center= -2.4D-01, 2.7D-01, 2.2D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 15.089681 1 C s 217 -12.932502 8 C s
188 -12.635702 7 C s 43 -9.104609 2 C s
161 7.971856 6 C py 44 7.596393 2 C px
159 7.411429 6 C s 218 6.960970 8 C px
411 -6.651577 17 H s 160 5.696602 6 C px
Vector 86 Occ=0.000000D+00 E= 1.873951D-01
MO Center= -9.6D-03, 4.5D-01, -1.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 34.225554 1 C s 43 -29.504180 2 C s
44 14.627494 2 C px 217 11.152833 8 C s
15 8.874155 1 C px 160 -7.372494 6 C px
159 -7.022688 6 C s 304 -5.937300 11 C s
218 -4.504735 8 C px 131 4.421927 5 C px
Vector 87 Occ=0.000000D+00 E= 1.910610D-01
MO Center= 8.7D-01, 4.9D-01, 2.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 24.540857 8 C s 159 -18.139479 6 C s
189 -15.572630 7 C px 304 9.420996 11 C s
275 -8.349667 10 C s 219 8.181490 8 C py
190 7.336078 7 C py 43 -7.205954 2 C s
131 -6.833579 5 C px 161 -6.391877 6 C py
Vector 88 Occ=0.000000D+00 E= 1.942317D-01
MO Center= 7.2D-01, 6.0D-01, 2.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.028242 1 C s 44 14.548583 2 C px
131 11.782585 5 C px 277 -7.486925 10 C py
130 -6.067123 5 C s 246 -4.998735 9 C s
43 -4.831826 2 C s 15 4.059268 1 C px
133 3.896674 5 C pz 247 3.287200 9 C px
Vector 89 Occ=0.000000D+00 E= 1.976065D-01
MO Center= 1.7D-01, 1.2D-01, 2.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -23.991108 2 C s 14 23.313564 1 C s
217 17.386441 8 C s 159 -9.753647 6 C s
131 -9.029914 5 C px 189 -8.906955 7 C px
44 8.588843 2 C px 304 -7.541950 11 C s
132 -4.954247 5 C py 247 -4.820411 9 C px
Vector 90 Occ=0.000000D+00 E= 2.016350D-01
MO Center= -2.2D-01, 9.3D-03, 4.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 -23.770468 11 C s 188 23.091807 7 C s
14 19.672271 1 C s 43 -19.101958 2 C s
277 -12.641451 10 C py 246 -11.101302 9 C s
276 -11.140942 10 C px 219 -10.741198 8 C py
130 -7.823631 5 C s 133 -7.208894 5 C pz
Vector 91 Occ=0.000000D+00 E= 2.061119D-01
MO Center= 4.9D-01, 3.9D-01, 3.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 26.004088 1 C s 217 -26.117618 8 C s
43 -25.771904 2 C s 159 16.966896 6 C s
188 -16.367900 7 C s 189 13.578641 7 C px
130 13.171934 5 C s 160 12.576467 6 C px
161 10.160552 6 C py 304 9.215728 11 C s
Vector 92 Occ=0.000000D+00 E= 2.140633D-01
MO Center= -1.0D+00, 7.8D-02, 1.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 28.918947 8 C s 159 -18.121757 6 C s
43 -16.730203 2 C s 14 15.175665 1 C s
189 -12.925531 7 C px 160 -11.613813 6 C px
130 -9.079222 5 C s 188 8.095713 7 C s
275 -7.104235 10 C s 161 -6.669701 6 C py
Vector 93 Occ=0.000000D+00 E= 2.165139D-01
MO Center= 3.8D-01, 2.7D-01, -3.9D-04, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 26.229135 1 C s 44 17.190580 2 C px
278 -10.634812 10 C pz 43 -9.796643 2 C s
133 9.711603 5 C pz 217 -9.209391 8 C s
131 8.540201 5 C px 160 8.101665 6 C px
15 6.200900 1 C px 132 -6.191879 5 C py
Vector 94 Occ=0.000000D+00 E= 2.275050D-01
MO Center= -3.7D-01, 8.5D-01, -1.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 38.785071 8 C s 160 -24.514906 6 C px
188 19.730057 7 C s 159 -18.323532 6 C s
43 -15.537237 2 C s 189 -13.805801 7 C px
130 -11.940244 5 C s 276 -10.646333 10 C px
304 -9.853069 11 C s 278 -8.633409 10 C pz
Vector 95 Occ=0.000000D+00 E= 2.410445D-01
MO Center= 3.4D-01, -5.0D-01, 6.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 7.440944 5 C px 304 5.219415 11 C s
133 5.124770 5 C pz 217 -5.135604 8 C s
189 5.024481 7 C px 277 4.101917 10 C py
43 4.023699 2 C s 305 4.019389 11 C px
247 3.912286 9 C px 161 3.583762 6 C py
Vector 96 Occ=0.000000D+00 E= 2.429428D-01
MO Center= -6.3D-01, 7.4D-01, 2.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 45.788763 8 C s 159 -29.377306 6 C s
160 -24.387684 6 C px 189 -18.933091 7 C px
130 -15.212146 5 C s 131 14.596028 5 C px
190 14.097134 7 C py 275 -11.943296 10 C s
188 10.240425 7 C s 14 9.722083 1 C s
Vector 97 Occ=0.000000D+00 E= 2.497243D-01
MO Center= 8.2D-01, 2.7D-01, -2.1D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -35.327382 8 C s 159 34.115640 6 C s
304 -29.725930 11 C s 188 29.247301 7 C s
14 -24.250201 1 C s 219 -23.783309 8 C py
43 19.900247 2 C s 189 19.527567 7 C px
246 -16.638973 9 C s 190 -16.227639 7 C py
Vector 98 Occ=0.000000D+00 E= 2.535912D-01
MO Center= 1.3D+00, 1.7D-01, 2.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 36.311236 8 C s 159 -30.256140 6 C s
189 -21.501886 7 C px 219 16.935555 8 C py
304 15.482850 11 C s 190 14.593738 7 C py
275 -12.675482 10 C s 131 11.907475 5 C px
161 -11.018504 6 C py 160 -10.106733 6 C px
Vector 99 Occ=0.000000D+00 E= 2.601642D-01
MO Center= 5.1D-01, 2.0D-02, 1.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 -44.508654 11 C s 188 42.885613 7 C s
219 -18.868012 8 C py 247 -16.869433 9 C px
277 -15.956652 10 C py 159 15.488518 6 C s
14 14.008785 1 C s 246 -12.572953 9 C s
248 -10.939452 9 C py 306 -9.972294 11 C py
Vector 100 Occ=0.000000D+00 E= 2.664757D-01
MO Center= 2.5D-01, -2.5D-01, -1.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 48.592346 7 C s 304 -42.542740 11 C s
217 35.525116 8 C s 160 -20.534147 6 C px
130 -16.887446 5 C s 276 -14.694516 10 C px
132 -14.602495 5 C py 248 -14.479127 9 C py
277 -13.766496 10 C py 247 -13.519935 9 C px
Vector 101 Occ=0.000000D+00 E= 2.733425D-01
MO Center= -1.2D+00, 2.1D-01, -2.2D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 26.865099 8 C s 188 22.765014 7 C s
160 -16.418428 6 C px 130 -15.010768 5 C s
131 13.690763 5 C px 159 -13.546466 6 C s
304 -13.123579 11 C s 43 11.992426 2 C s
14 -9.949579 1 C s 189 -9.368345 7 C px
Vector 102 Occ=0.000000D+00 E= 2.833454D-01
MO Center= 7.6D-01, 1.4D+00, 4.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 17.840878 7 C s 304 -17.335205 11 C s
131 11.850929 5 C px 160 -11.824943 6 C px
43 11.139326 2 C s 190 -11.002539 7 C py
130 -10.785855 5 C s 217 9.523648 8 C s
421 8.843882 18 H s 246 -8.060336 9 C s
Vector 103 Occ=0.000000D+00 E= 2.891910D-01
MO Center= 5.1D-01, -6.5D-01, 3.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -14.706981 7 C s 160 13.388911 6 C px
131 -11.850074 5 C px 217 -10.341744 8 C s
304 9.784156 11 C s 130 9.293605 5 C s
246 7.768175 9 C s 247 7.715468 9 C px
441 -6.683981 20 H s 14 6.546133 1 C s
Vector 104 Occ=0.000000D+00 E= 2.918006D-01
MO Center= -6.3D-01, -3.6D-01, -7.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.761431 2 C s 14 -12.769343 1 C s
39 6.339569 2 C s 44 -5.203178 2 C px
72 -4.359945 3 O s 101 -4.116977 4 O s
15 -4.000272 1 C px 277 3.259844 10 C py
248 -2.515222 9 C py 391 -2.377359 15 H s
Vector 105 Occ=0.000000D+00 E= 3.018102D-01
MO Center= -7.3D-01, 1.4D-01, -3.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 7.957955 8 C s 159 -6.932964 6 C s
218 -6.485878 8 C px 160 -6.278120 6 C px
131 6.178649 5 C px 247 5.130530 9 C px
219 4.393042 8 C py 43 4.201368 2 C s
248 -3.883056 9 C py 275 -3.820715 10 C s
Vector 106 Occ=0.000000D+00 E= 3.082892D-01
MO Center= -3.7D-01, -1.2D+00, 2.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 25.868178 1 C s 159 -15.610469 6 C s
43 -15.422526 2 C s 217 13.366966 8 C s
188 -11.597682 7 C s 44 11.246848 2 C px
190 9.604351 7 C py 219 8.505919 8 C py
247 8.224158 9 C px 304 7.920203 11 C s
Vector 107 Occ=0.000000D+00 E= 3.111444D-01
MO Center= 4.6D-01, -1.7D-01, 2.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 43.879889 8 C s 159 -29.732061 6 C s
189 -21.398241 7 C px 160 -17.546609 6 C px
161 -14.540610 6 C py 190 13.525177 7 C py
275 -13.149791 10 C s 219 10.559867 8 C py
130 -10.425013 5 C s 248 -9.850809 9 C py
Vector 108 Occ=0.000000D+00 E= 3.128699D-01
MO Center= 3.3D-01, -1.8D+00, -4.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.498308 1 C s 306 -5.274780 11 C py
304 -4.975109 11 C s 218 4.784741 8 C px
190 -4.608352 7 C py 248 -3.825714 9 C py
188 3.783001 7 C s 132 -3.538317 5 C py
450 -3.125970 21 H s 160 3.043549 6 C px
Vector 109 Occ=0.000000D+00 E= 3.174440D-01
MO Center= -8.5D-01, 4.7D-01, -5.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 23.180994 1 C s 217 22.635338 8 C s
43 -18.034653 2 C s 160 -13.817044 6 C px
159 -11.776515 6 C s 304 -10.065042 11 C s
188 9.895165 7 C s 218 -8.015453 8 C px
130 -7.379404 5 C s 189 -6.973171 7 C px
Vector 110 Occ=0.000000D+00 E= 3.216593D-01
MO Center= -5.4D-01, -8.7D-01, 2.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 11.217284 8 C s 159 -9.248372 6 C s
304 8.449000 11 C s 218 -7.965688 8 C px
160 -7.456927 6 C px 276 -6.053717 10 C px
247 5.735062 9 C px 362 -5.617913 13 O s
189 -5.070058 7 C px 101 -5.041903 4 O s
Vector 111 Occ=0.000000D+00 E= 3.244300D-01
MO Center= -3.9D-01, 7.0D-01, -2.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 29.556183 1 C s 43 -28.373900 2 C s
159 14.784250 6 C s 217 -14.264716 8 C s
218 11.096107 8 C px 160 10.562736 6 C px
131 -9.074007 5 C px 275 8.305394 10 C s
277 -8.081026 10 C py 190 -7.972202 7 C py
Vector 112 Occ=0.000000D+00 E= 3.305974D-01
MO Center= 6.6D-01, -7.7D-01, -2.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 35.492195 8 C s 160 -20.034713 6 C px
43 -19.331354 2 C s 159 -18.670452 6 C s
189 -13.619468 7 C px 218 -12.688044 8 C px
14 11.997525 1 C s 188 11.229015 7 C s
130 -8.573927 5 C s 275 -7.740159 10 C s
Vector 113 Occ=0.000000D+00 E= 3.395175D-01
MO Center= 6.3D-02, 2.7D-01, 3.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.555833 1 C s 188 -14.048572 7 C s
217 -13.468440 8 C s 160 11.686172 6 C px
304 11.646800 11 C s 43 -11.436825 2 C s
132 11.286245 5 C py 44 9.873642 2 C px
276 9.591788 10 C px 411 8.051142 17 H s
Vector 114 Occ=0.000000D+00 E= 3.418003D-01
MO Center= 5.0D-01, 4.1D-01, -9.0D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.430663 1 C s 44 9.962739 2 C px
248 -9.339710 9 C py 304 -9.355673 11 C s
190 -6.978731 7 C py 217 6.714866 8 C s
131 6.601615 5 C px 161 6.468415 6 C py
132 -5.995668 5 C py 411 -5.722837 17 H s
Vector 115 Occ=0.000000D+00 E= 3.540978D-01
MO Center= -4.2D-01, -1.2D-02, 6.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.328055 4 O s 131 7.530607 5 C px
276 -5.965289 10 C px 247 5.896296 9 C px
218 -5.682880 8 C px 441 -4.232234 20 H s
14 4.036788 1 C s 132 -3.832654 5 C py
431 3.444887 19 H s 184 -3.019064 7 C s
Vector 116 Occ=0.000000D+00 E= 3.560296D-01
MO Center= -3.3D-01, -3.6D-01, -4.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -17.662386 2 C s 14 17.281096 1 C s
217 -12.897653 8 C s 159 11.727298 6 C s
190 -10.062126 7 C py 362 -7.372923 13 O s
277 -7.085383 10 C py 305 -6.658151 11 C px
275 6.328683 10 C s 160 5.941717 6 C px
Vector 117 Occ=0.000000D+00 E= 3.588671D-01
MO Center= 1.2D+00, -6.8D-01, -3.0D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 23.363148 7 C s 14 -20.169280 1 C s
304 -18.472314 11 C s 43 17.473132 2 C s
217 16.836756 8 C s 248 -11.728743 9 C py
189 -10.261416 7 C px 44 -9.953972 2 C px
130 -9.324634 5 C s 218 7.879622 8 C px
Vector 118 Occ=0.000000D+00 E= 3.644743D-01
MO Center= 1.6D-01, -8.1D-01, 3.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.575493 2 C s 14 -14.938533 1 C s
188 9.176945 7 C s 190 -7.911172 7 C py
246 -7.697986 9 C s 277 -7.466812 10 C py
304 -6.788500 11 C s 101 6.740986 4 O s
130 -6.251111 5 C s 217 -5.665790 8 C s
Vector 119 Occ=0.000000D+00 E= 3.728696D-01
MO Center= 4.2D-01, -5.8D-01, -1.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 21.947511 8 C s 160 -14.271314 6 C px
159 -13.134257 6 C s 362 -12.435316 13 O s
247 12.300744 9 C px 218 -10.598757 8 C px
276 -10.610301 10 C px 219 9.263796 8 C py
304 8.740433 11 C s 441 -8.266272 20 H s
Vector 120 Occ=0.000000D+00 E= 3.837331D-01
MO Center= -5.0D-01, 5.8D-01, -3.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.882529 1 C s 44 11.177809 2 C px
188 -6.285189 7 C s 160 5.716918 6 C px
217 -4.986994 8 C s 271 4.527135 10 C s
43 -3.505479 2 C s 184 -3.521330 7 C s
101 -3.483766 4 O s 102 3.444840 4 O px
Vector 121 Occ=0.000000D+00 E= 3.897426D-01
MO Center= 3.5D-01, 2.9D-01, -1.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 7.868891 5 C px 304 -7.829730 11 C s
218 7.337631 8 C px 44 6.634334 2 C px
271 -6.111447 10 C s 188 5.718066 7 C s
43 5.334846 2 C s 247 -5.352182 9 C px
130 -4.229835 5 C s 14 4.065217 1 C s
Vector 122 Occ=0.000000D+00 E= 4.014907D-01
MO Center= -1.4D+00, 1.9D-01, 6.7D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 25.581106 2 C s 14 -22.748477 1 C s
217 -18.832612 8 C s 160 12.953517 6 C px
44 -11.150116 2 C px 159 9.825641 6 C s
362 -9.512860 13 O s 304 8.063034 11 C s
450 7.606076 21 H s 189 6.077481 7 C px
Vector 123 Occ=0.000000D+00 E= 4.224095D-01
MO Center= 1.6D-01, 2.6D-01, 2.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 17.316521 8 C s 160 -12.445936 6 C px
159 -10.447074 6 C s 44 -8.190938 2 C px
190 8.171456 7 C py 218 -7.316891 8 C px
131 7.152445 5 C px 14 -6.865505 1 C s
188 6.465267 7 C s 276 -6.063655 10 C px
Vector 124 Occ=0.000000D+00 E= 4.275234D-01
MO Center= 2.8D-01, -1.2D+00, 8.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.667724 2 C s 159 -12.742101 6 C s
217 12.431148 8 C s 14 -11.759544 1 C s
304 10.160342 11 C s 190 7.050983 7 C py
189 -6.933513 7 C px 219 6.907870 8 C py
101 6.518123 4 O s 275 -6.337309 10 C s
Vector 125 Occ=0.000000D+00 E= 4.347031D-01
MO Center= -1.1D+00, 1.0D-01, -1.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 6.125976 5 C px 277 5.479506 10 C py
10 4.732945 1 C s 155 -4.040706 6 C s
247 3.934001 9 C px 39 3.655171 2 C s
304 3.661776 11 C s 72 -3.353219 3 O s
160 -3.246696 6 C px 14 3.179698 1 C s
Vector 126 Occ=0.000000D+00 E= 4.417497D-01
MO Center= -2.0D-01, 3.4D-02, -9.4D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 17.232201 8 C s 188 12.212498 7 C s
160 -10.552806 6 C px 43 -9.653684 2 C s
130 -9.215892 5 C s 159 -8.683811 6 C s
277 -8.551888 10 C py 14 8.106143 1 C s
304 -7.817412 11 C s 126 6.528854 5 C s
Vector 127 Occ=0.000000D+00 E= 4.501801D-01
MO Center= -1.3D+00, 7.9D-01, -1.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 -7.611932 11 C s 188 7.149976 7 C s
72 5.998315 3 O s 131 5.774608 5 C px
242 -5.314159 9 C s 10 -5.252681 1 C s
217 4.947434 8 C s 248 -4.816349 9 C py
362 4.713673 13 O s 160 -3.851525 6 C px
Vector 128 Occ=0.000000D+00 E= 4.543429D-01
MO Center= 8.6D-01, 8.5D-01, 2.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 13.238276 11 C s 188 -10.682897 7 C s
242 6.148525 9 C s 247 6.134888 9 C px
217 -5.841072 8 C s 132 5.048537 5 C py
130 4.651172 5 C s 219 4.628537 8 C py
248 4.345998 9 C py 160 4.265290 6 C px
Vector 129 Occ=0.000000D+00 E= 4.773796D-01
MO Center= -1.8D-02, 2.3D-01, 6.2D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 11.177034 8 C s 160 -7.972713 6 C px
189 -6.288799 7 C px 155 -6.250628 6 C s
159 -5.904680 6 C s 333 4.765636 12 O s
219 3.458129 8 C py 271 -3.436851 10 C s
184 3.375664 7 C s 305 -3.028015 11 C px
Vector 130 Occ=0.000000D+00 E= 4.778728D-01
MO Center= -7.5D-02, 4.0D-01, -1.5D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.337236 2 C s 14 -12.874776 1 C s
72 -6.646154 3 O s 101 -5.296362 4 O s
131 -5.005503 5 C px 277 4.834853 10 C py
304 4.697790 11 C s 217 -4.529359 8 C s
160 4.372027 6 C px 213 -4.211139 8 C s
Vector 131 Occ=0.000000D+00 E= 4.868348D-01
MO Center= 1.4D-01, 2.2D-01, 1.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -29.942032 2 C s 14 29.354993 1 C s
217 25.366810 8 C s 160 -13.026573 6 C px
159 -10.860870 6 C s 44 10.520800 2 C px
188 10.223456 7 C s 304 -9.207134 11 C s
126 8.375534 5 C s 189 -6.998913 7 C px
Vector 132 Occ=0.000000D+00 E= 4.966785D-01
MO Center= 1.3D+00, -1.2D-01, 2.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 14.564573 11 C s 43 13.322582 2 C s
14 -10.352358 1 C s 188 -9.927684 7 C s
300 8.216157 11 C s 131 6.422908 5 C px
247 5.985965 9 C px 126 -5.772548 5 C s
333 -5.798113 12 O s 219 4.795971 8 C py
Vector 133 Occ=0.000000D+00 E= 5.044301D-01
MO Center= 5.1D-01, 3.8D-01, 3.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 21.074872 8 C s 159 -17.962379 6 C s
43 -11.358229 2 C s 300 10.345475 11 C s
14 10.232061 1 C s 189 -9.193701 7 C px
190 8.116826 7 C py 160 -7.880457 6 C px
161 -7.626789 6 C py 219 7.523014 8 C py
Vector 134 Occ=0.000000D+00 E= 5.077087D-01
MO Center= -2.4D-01, 3.4D-01, 2.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.659244 1 C s 43 -10.452793 2 C s
217 8.833858 8 C s 126 -7.534259 5 C s
188 5.558009 7 C s 161 -5.478141 6 C py
277 -5.123241 10 C py 159 -5.013500 6 C s
190 5.016033 7 C py 44 4.212777 2 C px
Vector 135 Occ=0.000000D+00 E= 5.170538D-01
MO Center= -5.0D-01, 6.6D-01, 1.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 22.008886 7 C s 304 -15.303420 11 C s
217 11.976991 8 C s 14 -10.975921 1 C s
43 9.821594 2 C s 130 -9.392982 5 C s
160 -9.424145 6 C px 131 8.268474 5 C px
10 -8.070254 1 C s 246 -7.809097 9 C s
Vector 136 Occ=0.000000D+00 E= 5.332503D-01
MO Center= 1.4D+00, 3.6D-01, 2.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 12.618851 9 C s 213 -9.143411 8 C s
271 -7.226223 10 C s 184 6.943661 7 C s
101 6.363601 4 O s 188 6.171306 7 C s
155 -6.059498 6 C s 131 5.892741 5 C px
304 -5.869934 11 C s 190 -5.745235 7 C py
Vector 137 Occ=0.000000D+00 E= 5.367741D-01
MO Center= -2.1D-01, 2.0D-01, 4.3D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 15.597083 11 C s 188 -12.757833 7 C s
39 7.793893 2 C s 219 6.627307 8 C py
14 -6.233124 1 C s 247 5.340745 9 C px
159 -5.174928 6 C s 10 -4.870730 1 C s
213 -4.858200 8 C s 43 4.135211 2 C s
Vector 138 Occ=0.000000D+00 E= 5.471607D-01
MO Center= -1.6D+00, 3.0D-01, -1.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 7.759396 7 C s 304 -7.653374 11 C s
10 -6.175070 1 C s 159 5.317057 6 C s
219 -4.237074 8 C py 300 -3.749481 11 C s
247 -3.512699 9 C px 11 2.908467 1 C px
189 2.751325 7 C px 246 -2.716845 9 C s
Vector 139 Occ=0.000000D+00 E= 5.535258D-01
MO Center= -1.0D+00, 5.2D-01, -1.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.070443 1 C s 188 -6.388405 7 C s
304 5.897993 11 C s 131 -5.765657 5 C px
14 -4.217006 1 C s 184 -3.982859 7 C s
155 3.873812 6 C s 126 -3.839291 5 C s
130 3.417021 5 C s 160 3.407190 6 C px
Vector 140 Occ=0.000000D+00 E= 5.540962D-01
MO Center= -1.4D+00, 8.4D-01, 4.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 -7.879724 11 C s 188 7.433452 7 C s
10 7.341386 1 C s 159 6.527571 6 C s
14 -5.553634 1 C s 39 -4.541628 2 C s
219 -4.190761 8 C py 217 -3.681967 8 C s
275 3.464650 10 C s 44 -3.440005 2 C px
Vector 141 Occ=0.000000D+00 E= 5.611695D-01
MO Center= -1.0D-01, 3.1D-01, 1.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 21.084090 8 C s 159 -16.414053 6 C s
39 -11.632434 2 C s 189 -10.219799 7 C px
14 7.465273 1 C s 275 -6.969057 10 C s
300 6.984579 11 C s 219 6.821346 8 C py
190 6.774125 7 C py 161 -6.607350 6 C py
Vector 142 Occ=0.000000D+00 E= 5.657908D-01
MO Center= 1.2D+00, 5.0D-01, 8.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 15.086930 11 C s 188 -11.576589 7 C s
14 -8.553875 1 C s 159 -7.596457 6 C s
219 6.780321 8 C py 10 -5.614728 1 C s
44 -5.383735 2 C px 132 5.071037 5 C py
246 5.058752 9 C s 271 4.910310 10 C s
Vector 143 Occ=0.000000D+00 E= 5.778425D-01
MO Center= -1.2D+00, 4.3D-01, 9.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 22.224190 8 C s 39 14.405661 2 C s
159 -11.261621 6 C s 188 10.997241 7 C s
160 -10.557715 6 C px 189 -8.837673 7 C px
161 -8.092604 6 C py 14 -7.039167 1 C s
10 -6.893981 1 C s 450 -6.571328 21 H s
Vector 144 Occ=0.000000D+00 E= 5.843481D-01
MO Center= -1.3D+00, 7.3D-01, -1.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.828672 5 C s 14 7.340858 1 C s
217 -6.362459 8 C s 39 -5.323630 2 C s
277 -5.127220 10 C py 44 5.083878 2 C px
159 4.898573 6 C s 190 -4.168650 7 C py
304 -3.993392 11 C s 219 -3.594601 8 C py
Vector 145 Occ=0.000000D+00 E= 5.991843D-01
MO Center= 6.7D-01, 1.1D+00, 2.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -12.397502 7 C s 43 -11.927881 2 C s
304 11.775441 11 C s 14 11.341209 1 C s
155 -10.059410 6 C s 184 9.607802 7 C s
159 -6.668828 6 C s 213 -6.446089 8 C s
219 5.868864 8 C py 271 5.587285 10 C s
Vector 146 Occ=0.000000D+00 E= 6.069440D-01
MO Center= 4.8D-01, 4.1D-01, 2.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 6.701145 11 C s 217 5.739841 8 C s
43 5.701106 2 C s 131 5.311852 5 C px
44 4.472880 2 C px 304 -3.907949 11 C s
160 -3.284302 6 C px 218 3.289456 8 C px
132 -3.119417 5 C py 188 2.778913 7 C s
Vector 147 Occ=0.000000D+00 E= 6.128411D-01
MO Center= 5.1D-01, 2.4D-01, 3.9D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.452162 1 C s 39 5.344125 2 C s
300 -5.267911 11 C s 44 5.007723 2 C px
242 4.970517 9 C s 43 -4.837280 2 C s
184 -4.742409 7 C s 159 -4.597170 6 C s
126 -4.305281 5 C s 155 4.041443 6 C s
Vector 148 Occ=0.000000D+00 E= 6.250828D-01
MO Center= 1.2D+00, 7.1D-01, 2.1D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 11.988084 8 C s 159 -10.010331 6 C s
43 -7.821227 2 C s 213 -6.704751 8 C s
304 6.212509 11 C s 189 -5.572846 7 C px
219 5.516857 8 C py 126 -5.332574 5 C s
39 -5.107089 2 C s 160 -5.119083 6 C px
Vector 149 Occ=0.000000D+00 E= 6.320351D-01
MO Center= 5.7D-01, 2.5D-01, 3.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.016290 1 C s 43 -11.728991 2 C s
213 -11.315288 8 C s 217 10.842854 8 C s
184 9.547655 7 C s 242 7.381899 9 C s
160 -7.005081 6 C px 450 -6.397819 21 H s
271 -5.857341 10 C s 159 -5.193921 6 C s
Vector 150 Occ=0.000000D+00 E= 6.363686D-01
MO Center= -9.9D-02, 1.6D-01, 6.0D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.850202 5 C s 10 7.586066 1 C s
155 -6.635416 6 C s 184 6.546798 7 C s
39 -5.880613 2 C s 14 5.207265 1 C s
300 5.149496 11 C s 159 -3.876861 6 C s
213 -3.679212 8 C s 217 2.839241 8 C s
Vector 151 Occ=0.000000D+00 E= 6.393279D-01
MO Center= 3.2D-01, 1.0D-01, -2.5D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.851482 1 C s 43 -13.521385 2 C s
304 -11.225081 11 C s 188 10.819473 7 C s
217 6.748596 8 C s 300 -6.556303 11 C s
39 -6.493099 2 C s 450 -5.283607 21 H s
44 5.160395 2 C px 219 -4.907668 8 C py
Vector 152 Occ=0.000000D+00 E= 6.439769D-01
MO Center= 1.2D+00, 8.6D-01, 5.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 11.568952 11 C s 190 9.872177 7 C py
159 -9.712812 6 C s 131 9.644758 5 C px
247 7.634089 9 C px 218 -6.947951 8 C px
160 -6.775123 6 C px 188 -6.689735 7 C s
43 6.250084 2 C s 217 5.913134 8 C s
Vector 153 Occ=0.000000D+00 E= 6.492149D-01
MO Center= 2.3D-01, 3.0D-01, 1.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.364709 1 C s 43 -13.356297 2 C s
159 11.332225 6 C s 304 -11.200521 11 C s
217 -10.500816 8 C s 190 -9.651525 7 C py
160 7.750181 6 C px 10 7.372121 1 C s
155 -7.031416 6 C s 213 6.826858 8 C s
Vector 154 Occ=0.000000D+00 E= 6.574558D-01
MO Center= -9.5D-01, 6.4D-01, -1.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 26.355838 1 C s 43 -17.525019 2 C s
217 9.798488 8 C s 159 -9.566855 6 C s
188 -8.159241 7 C s 190 8.075207 7 C py
44 8.017156 2 C px 10 7.364137 1 C s
304 7.178212 11 C s 160 -6.115482 6 C px
Vector 155 Occ=0.000000D+00 E= 6.709911D-01
MO Center= 1.5D+00, 1.0D+00, 2.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 -10.435122 8 C px 161 9.505327 6 C py
14 -8.056802 1 C s 184 7.330628 7 C s
242 -6.962796 9 C s 304 6.993768 11 C s
188 -6.785439 7 C s 247 5.927133 9 C px
430 5.438178 19 H s 431 5.249283 19 H s
Vector 156 Occ=0.000000D+00 E= 6.734462D-01
MO Center= 4.0D-01, 1.3D-01, -2.7D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -13.613238 2 C s 14 13.062731 1 C s
217 -10.972991 8 C s 160 6.509893 6 C px
39 -6.223022 2 C s 159 6.140187 6 C s
189 5.814119 7 C px 188 -5.285638 7 C s
248 5.135378 9 C py 130 4.640724 5 C s
Vector 157 Occ=0.000000D+00 E= 6.766083D-01
MO Center= 1.3D+00, -1.7D-01, 6.2D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 17.488404 8 C s 159 -12.995534 6 C s
14 12.338758 1 C s 189 -11.366494 7 C px
219 10.592014 8 C py 248 -8.125625 9 C py
39 -7.899613 2 C s 126 -7.686677 5 C s
131 7.715174 5 C px 247 7.692411 9 C px
Vector 158 Occ=0.000000D+00 E= 6.786889D-01
MO Center= 2.0D-01, 5.2D-01, -3.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 14.308508 8 C s 213 -11.148604 8 C s
159 -10.772824 6 C s 189 -7.500833 7 C px
39 6.569934 2 C s 155 5.711200 6 C s
300 5.120011 11 C s 126 5.082629 5 C s
160 -4.576125 6 C px 132 -4.240263 5 C py
Vector 159 Occ=0.000000D+00 E= 6.928644D-01
MO Center= 1.1D+00, 2.6D-02, 1.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 14.332224 5 C s 188 10.378786 7 C s
242 9.535054 9 C s 300 9.041622 11 C s
248 -8.424670 9 C py 184 -7.498107 7 C s
43 -6.912776 2 C s 304 -6.751281 11 C s
217 6.690782 8 C s 218 -6.587877 8 C px
Vector 160 Occ=0.000000D+00 E= 6.944162D-01
MO Center= 6.5D-01, 5.5D-01, -6.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.294239 1 C s 43 -13.076231 2 C s
155 6.695107 6 C s 44 5.450262 2 C px
213 -5.109119 8 C s 131 -4.998267 5 C px
184 -4.596387 7 C s 218 -4.503216 8 C px
161 4.249322 6 C py 271 3.977921 10 C s
Vector 161 Occ=0.000000D+00 E= 7.029381D-01
MO Center= 7.5D-01, 7.2D-01, 2.2D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.089614 8 C s 155 -5.337588 6 C s
126 4.727297 5 C s 450 -4.185290 21 H s
131 4.106231 5 C px 39 4.008394 2 C s
10 -3.728443 1 C s 271 -3.672668 10 C s
188 3.061600 7 C s 300 2.839780 11 C s
Vector 162 Occ=0.000000D+00 E= 7.090593D-01
MO Center= 9.4D-01, -1.9D-01, 3.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 16.592075 11 C s 242 9.836596 9 C s
271 -9.833128 10 C s 362 -9.778835 13 O s
184 -9.624396 7 C s 450 6.527370 21 H s
277 -5.936972 10 C py 190 -5.208534 7 C py
188 4.767290 7 C s 276 -4.373529 10 C px
Vector 163 Occ=0.000000D+00 E= 7.188914D-01
MO Center= 1.2D+00, 3.4D-02, 1.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 18.708146 8 C s 160 -15.142772 6 C px
188 14.407274 7 C s 304 -10.595693 11 C s
213 -10.507056 8 C s 300 -10.103000 11 C s
130 -9.988860 5 C s 276 -8.675289 10 C px
159 -8.453242 6 C s 218 -8.264023 8 C px
Vector 164 Occ=0.000000D+00 E= 7.253092D-01
MO Center= 4.1D-02, 1.4D-01, -8.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.258429 2 C s 126 4.993245 5 C s
271 4.847805 10 C s 155 -4.633328 6 C s
362 4.428697 13 O s 131 4.346773 5 C px
184 3.967980 7 C s 450 -3.503989 21 H s
10 -3.344926 1 C s 217 3.142606 8 C s
Vector 165 Occ=0.000000D+00 E= 7.422550D-01
MO Center= -3.2D-01, 6.5D-02, 2.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.512633 1 C s 43 -8.778118 2 C s
304 -8.431055 11 C s 188 6.876710 7 C s
10 -6.228431 1 C s 271 5.833493 10 C s
242 -5.656976 9 C s 217 5.121463 8 C s
362 4.577926 13 O s 160 -4.499560 6 C px
Vector 166 Occ=0.000000D+00 E= 7.522351D-01
MO Center= 5.3D-01, -1.8D-01, -1.0D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.401339 2 C s 131 6.914924 5 C px
271 -6.703524 10 C s 155 5.308260 6 C s
10 -4.060494 1 C s 301 4.040210 11 C px
14 3.938445 1 C s 242 -3.863863 9 C s
44 3.700049 2 C px 213 3.638957 8 C s
Vector 167 Occ=0.000000D+00 E= 7.560408D-01
MO Center= 1.2D+00, -3.3D-02, 1.3D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.930986 1 C s 43 -7.783148 2 C s
217 -6.550663 8 C s 160 5.173036 6 C px
450 5.012609 21 H s 271 -4.826482 10 C s
188 -4.104640 7 C s 130 3.416026 5 C s
159 3.247728 6 C s 131 -3.012545 5 C px
Vector 168 Occ=0.000000D+00 E= 7.645224D-01
MO Center= 4.4D-01, -8.5D-01, 2.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 8.334259 11 C s 188 -7.729167 7 C s
14 7.618123 1 C s 302 -7.468025 11 C py
184 6.547823 7 C s 273 -5.922099 10 C py
272 -5.565945 10 C px 43 -5.228121 2 C s
243 -5.053814 9 C px 215 -4.451588 8 C py
Vector 169 Occ=0.000000D+00 E= 7.740606D-01
MO Center= -6.5D-01, 1.6D-01, 1.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 20.749054 8 C s 159 -13.727941 6 C s
10 -13.588139 1 C s 160 -13.124353 6 C px
190 9.527157 7 C py 39 9.061362 2 C s
304 8.209080 11 C s 218 -7.856188 8 C px
189 -7.588096 7 C px 102 -7.375744 4 O px
Vector 170 Occ=0.000000D+00 E= 7.842524D-01
MO Center= -5.5D-01, 3.9D-01, 8.6D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 8.509201 7 C s 242 8.137004 9 C s
126 7.910896 5 C s 304 -7.945727 11 C s
271 -7.206725 10 C s 213 -5.417980 8 C s
190 -5.272489 7 C py 132 -5.183372 5 C py
276 -5.051232 10 C px 39 -4.607886 2 C s
Vector 171 Occ=0.000000D+00 E= 8.005658D-01
MO Center= 1.3D+00, 7.0D-01, 2.8D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.456650 5 C s 242 10.397223 9 C s
159 9.756354 6 C s 188 7.791266 7 C s
271 -7.796824 10 C s 304 -7.810020 11 C s
184 7.356656 7 C s 39 7.269642 2 C s
155 -7.074593 6 C s 217 -6.696472 8 C s
Vector 172 Occ=0.000000D+00 E= 8.028651D-01
MO Center= 1.1D+00, 3.1D-01, 1.6D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -10.522036 6 C s 126 10.006325 5 C s
271 -8.189619 10 C s 14 -5.751369 1 C s
188 5.750221 7 C s 184 5.616262 7 C s
159 5.351053 6 C s 247 -5.288326 9 C px
304 -5.105084 11 C s 213 -4.925456 8 C s
Vector 173 Occ=0.000000D+00 E= 8.227983D-01
MO Center= 6.1D-01, 5.9D-01, 2.1D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 17.708102 8 C s 126 13.272900 5 C s
159 -10.417978 6 C s 160 -10.459288 6 C px
101 -9.853729 4 O s 39 8.523263 2 C s
189 -8.036483 7 C px 271 -6.898486 10 C s
10 -6.703582 1 C s 14 -6.543931 1 C s
Vector 174 Occ=0.000000D+00 E= 8.409045D-01
MO Center= -4.9D-01, 1.0D-01, 6.9D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -9.446550 10 C s 101 9.058125 4 O s
217 8.533911 8 C s 39 -5.867364 2 C s
160 -5.531075 6 C px 10 4.664626 1 C s
43 -4.652698 2 C s 185 4.140267 7 C px
41 4.046181 2 C py 156 3.966049 6 C px
Vector 175 Occ=0.000000D+00 E= 8.606908D-01
MO Center= -1.0D+00, 7.8D-02, 3.3D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.106040 2 C s 14 -6.921703 1 C s
10 4.151209 1 C s 188 3.969810 7 C s
300 -3.618817 11 C s 242 -3.483081 9 C s
271 3.055237 10 C s 40 2.955474 2 C px
301 -2.900812 11 C px 450 -2.692504 21 H s
Vector 176 Occ=0.000000D+00 E= 8.662769D-01
MO Center= -1.9D-01, -2.1D-01, 1.5D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 14.732547 8 C s 188 12.755793 7 C s
304 -10.678490 11 C s 160 -9.114483 6 C px
362 9.050878 13 O s 39 -8.992851 2 C s
43 -8.969669 2 C s 10 7.449023 1 C s
301 6.905230 11 C px 300 -5.331657 11 C s
Vector 177 Occ=0.000000D+00 E= 8.755839D-01
MO Center= -1.9D+00, 2.6D-02, -8.7D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.737053 2 C s 10 5.845048 1 C s
450 5.738803 21 H s 14 -5.596364 1 C s
101 -5.584685 4 O s 362 -5.104236 13 O s
131 4.960265 5 C px 40 3.541915 2 C px
104 3.383638 4 O pz 155 3.164355 6 C s
Vector 178 Occ=0.000000D+00 E= 8.881111D-01
MO Center= -1.0D+00, 2.9D-01, -4.3D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 8.295396 5 C py 272 -8.280267 10 C px
155 -6.941093 6 C s 217 6.806433 8 C s
242 5.515505 9 C s 159 -4.965822 6 C s
304 4.487008 11 C s 160 -4.138520 6 C px
184 3.896910 7 C s 300 3.874632 11 C s
Vector 179 Occ=0.000000D+00 E= 8.922889D-01
MO Center= 3.6D-01, -4.1D-01, 2.4D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.173905 6 C s 217 -4.772742 8 C s
14 4.670872 1 C s 271 3.688797 10 C s
159 3.579488 6 C s 128 -3.520249 5 C py
301 3.467114 11 C px 126 -3.437641 5 C s
304 -3.440761 11 C s 10 3.404127 1 C s
Vector 180 Occ=0.000000D+00 E= 8.991730D-01
MO Center= 6.5D-01, 2.5D-01, 1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 14.122781 10 C s 155 -8.030103 6 C s
300 -7.713304 11 C s 126 5.601667 5 C s
242 -5.603152 9 C s 243 5.244792 9 C px
273 -4.857336 10 C py 301 -4.754666 11 C px
131 -4.258760 5 C px 186 -4.018241 7 C py
Vector 181 Occ=0.000000D+00 E= 9.380523D-01
MO Center= 2.0D-01, 2.1D-01, 1.8D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 10.292964 8 C s 271 9.106241 10 C s
14 7.759324 1 C s 155 -7.691943 6 C s
43 -6.826862 2 C s 39 -6.538998 2 C s
128 5.662682 5 C py 188 5.643892 7 C s
101 5.497776 4 O s 160 -5.437979 6 C px
Vector 182 Occ=0.000000D+00 E= 9.558087D-01
MO Center= -8.0D-01, -7.4D-02, 7.3D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 7.030320 8 C s 188 5.951386 7 C s
160 -5.587129 6 C px 131 5.307663 5 C px
101 -4.904645 4 O s 242 4.065514 9 C s
272 -3.973270 10 C px 304 -3.907463 11 C s
130 -3.859471 5 C s 43 3.801165 2 C s
Vector 183 Occ=0.000000D+00 E= 9.599881D-01
MO Center= 3.3D-01, 3.1D-01, 3.5D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.092168 4 O s 242 -5.534829 9 C s
272 5.518404 10 C px 128 -5.156045 5 C py
243 5.163669 9 C px 14 5.122896 1 C s
156 -4.958840 6 C px 214 -4.508672 8 C px
127 4.415689 5 C px 304 -4.346246 11 C s
Vector 184 Occ=0.000000D+00 E= 9.681018D-01
MO Center= -4.3D-01, 5.5D-01, 2.6D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.687205 5 C s 273 -7.613551 10 C py
127 6.733108 5 C px 271 -6.249051 10 C s
128 -5.036649 5 C py 272 4.943526 10 C px
188 4.333688 7 C s 362 -4.288121 13 O s
304 -3.552260 11 C s 450 3.335409 21 H s
Vector 185 Occ=0.000000D+00 E= 9.825005D-01
MO Center= 7.7D-01, 2.1D-01, 2.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -6.646877 9 C s 126 6.113805 5 C s
272 5.544719 10 C px 213 4.454777 8 C s
188 4.146513 7 C s 217 4.092592 8 C s
243 3.996774 9 C px 101 -3.664886 4 O s
304 -3.372244 11 C s 214 -3.191898 8 C px
Vector 186 Occ=0.000000D+00 E= 9.858944D-01
MO Center= -3.4D-01, 6.8D-01, 8.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 11.251385 5 C s 43 -7.446067 2 C s
242 -6.564281 9 C s 14 6.372341 1 C s
272 6.054504 10 C px 128 -5.592272 5 C py
271 -5.560195 10 C s 217 4.743115 8 C s
156 -4.599695 6 C px 159 -4.143993 6 C s
Vector 187 Occ=0.000000D+00 E= 1.013904D+00
MO Center= 1.8D-01, -4.4D-01, 1.7D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 10.810849 10 C px 188 6.908771 7 C s
128 -6.454508 5 C py 301 -6.374612 11 C px
101 -5.926561 4 O s 126 5.927355 5 C s
243 5.628665 9 C px 242 -5.395951 9 C s
304 -5.403877 11 C s 362 -5.415952 13 O s
Vector 188 Occ=0.000000D+00 E= 1.026045D+00
MO Center= -1.2D+00, 6.2D-02, 2.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.530120 2 C s 14 -7.239943 1 C s
39 5.191444 2 C s 300 4.557682 11 C s
126 4.210086 5 C s 101 -4.014486 4 O s
272 4.008239 10 C px 159 3.985074 6 C s
304 -4.001253 11 C s 190 -3.857450 7 C py
Vector 189 Occ=0.000000D+00 E= 1.028235D+00
MO Center= 4.0D-01, -1.6D-02, 1.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.012578 7 C s 213 -4.383787 8 C s
242 4.397095 9 C s 271 -3.893832 10 C s
300 3.910413 11 C s 214 3.608522 8 C px
155 -3.121578 6 C s 186 -2.980354 7 C py
243 -2.937352 9 C px 273 2.644521 10 C py
Vector 190 Occ=0.000000D+00 E= 1.033546D+00
MO Center= -1.1D-01, -2.8D-01, 4.3D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 13.867999 10 C s 184 -10.609238 7 C s
213 7.747362 8 C s 155 7.053814 6 C s
126 -6.901287 5 C s 300 -6.424288 11 C s
242 -6.125396 9 C s 43 -5.820793 2 C s
304 -5.580840 11 C s 186 5.234237 7 C py
Vector 191 Occ=0.000000D+00 E= 1.036697D+00
MO Center= -2.0D-01, 3.1D-01, -2.6D-03, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 11.893205 5 C s 272 9.906315 10 C px
128 -8.414665 5 C py 273 -7.718770 10 C py
242 -7.125204 9 C s 155 5.485859 6 C s
271 -4.677431 10 C s 184 -4.322038 7 C s
301 -3.637802 11 C px 244 3.247123 9 C py
Vector 192 Occ=0.000000D+00 E= 1.064200D+00
MO Center= 6.1D-01, 2.6D-01, 4.0D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.437777 5 C s 39 3.571202 2 C s
155 -2.730080 6 C s 97 -2.621047 4 O s
131 2.158498 5 C px 101 -2.068215 4 O s
273 -1.993513 10 C py 129 -1.737712 5 C pz
157 1.606456 6 C py 158 1.589200 6 C pz
Vector 193 Occ=0.000000D+00 E= 1.066529D+00
MO Center= 9.2D-01, -5.8D-01, 8.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 5.133080 10 C s 300 -4.890281 11 C s
101 -4.238108 4 O s 217 3.811238 8 C s
126 3.272755 5 C s 333 2.525759 12 O s
188 2.245004 7 C s 362 2.252234 13 O s
243 2.190474 9 C px 184 -1.982121 7 C s
Vector 194 Occ=0.000000D+00 E= 1.081152D+00
MO Center= -8.4D-01, -2.1D-01, 1.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 5.798571 5 C px 213 4.001113 8 C s
272 -3.130501 10 C px 155 3.087779 6 C s
271 -3.019407 10 C s 44 2.853813 2 C px
160 -2.684111 6 C px 159 -2.582591 6 C s
12 2.567431 1 C py 40 2.564173 2 C px
Vector 195 Occ=0.000000D+00 E= 1.089851D+00
MO Center= 7.9D-01, 3.1D-01, 2.3D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.106325 1 C s 43 -8.141490 2 C s
271 -6.348695 10 C s 242 5.311206 9 C s
304 -4.704314 11 C s 126 4.326206 5 C s
44 4.271868 2 C px 358 -3.515567 13 O s
300 3.167571 11 C s 155 3.126623 6 C s
Vector 196 Occ=0.000000D+00 E= 1.094840D+00
MO Center= 2.7D-01, -8.3D-01, -8.8D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 13.444731 8 C s 242 -12.561936 9 C s
159 -9.795582 6 C s 300 9.786738 11 C s
272 7.855690 10 C px 160 -6.516089 6 C px
189 -6.202611 7 C px 14 -4.923158 1 C s
273 4.853914 10 C py 219 4.743304 8 C py
Vector 197 Occ=0.000000D+00 E= 1.101254D+00
MO Center= 3.3D-01, 6.6D-01, -1.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.353305 5 C s 155 -8.582020 6 C s
184 7.235731 7 C s 271 -5.969021 10 C s
43 -5.896876 2 C s 213 -5.922669 8 C s
14 5.740337 1 C s 273 -3.795414 10 C py
217 3.580714 8 C s 72 -3.524086 3 O s
Vector 198 Occ=0.000000D+00 E= 1.110038D+00
MO Center= -3.1D-01, 7.3D-01, -2.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.978291 5 C s 271 -5.411765 10 C s
72 -4.475463 3 O s 217 -4.402832 8 C s
14 3.537657 1 C s 159 3.499272 6 C s
184 3.330588 7 C s 189 2.944943 7 C px
44 2.919537 2 C px 155 -2.584712 6 C s
Vector 199 Occ=0.000000D+00 E= 1.118060D+00
MO Center= -1.1D+00, 6.9D-01, -4.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.296359 5 C s 273 -5.792955 10 C py
127 5.264305 5 C px 217 -4.798843 8 C s
159 4.498659 6 C s 72 4.448723 3 O s
304 -4.301530 11 C s 300 -3.767643 11 C s
39 -3.614040 2 C s 188 3.588206 7 C s
Vector 200 Occ=0.000000D+00 E= 1.122042D+00
MO Center= -1.7D-02, 4.7D-01, 8.4D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.561659 5 C s 273 -8.957123 10 C py
127 8.500944 5 C px 271 -8.434275 10 C s
43 -8.002751 2 C s 300 -7.557115 11 C s
14 6.524919 1 C s 155 -6.498712 6 C s
157 4.271739 6 C py 362 -3.055250 13 O s
Vector 201 Occ=0.000000D+00 E= 1.134788D+00
MO Center= -1.3D-01, 1.9D-01, 4.7D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -22.475370 9 C s 213 21.694285 8 C s
184 -19.710742 7 C s 155 18.375209 6 C s
271 14.495684 10 C s 126 -10.866999 5 C s
214 -10.317404 8 C px 186 8.578974 7 C py
244 -8.563453 9 C py 127 -8.168880 5 C px
Vector 202 Occ=0.000000D+00 E= 1.143392D+00
MO Center= -6.1D-01, 1.0D+00, -3.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.062607 7 C s 155 -7.071281 6 C s
10 -6.505886 1 C s 126 6.141058 5 C s
271 -5.240222 10 C s 213 -5.040129 8 C s
188 4.853506 7 C s 242 4.301905 9 C s
304 -3.870115 11 C s 43 3.722835 2 C s
Vector 203 Occ=0.000000D+00 E= 1.147004D+00
MO Center= -8.8D-02, -1.2D+00, -9.0D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -14.177900 7 C s 242 -14.059149 9 C s
155 13.969974 6 C s 213 13.636839 8 C s
271 6.976935 10 C s 214 -6.502829 8 C px
126 -6.156987 5 C s 186 6.087427 7 C py
272 5.545104 10 C px 244 -4.632370 9 C py
Vector 204 Occ=0.000000D+00 E= 1.152555D+00
MO Center= -2.6D-01, -8.5D-01, 6.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 10.098367 13 O s 304 8.816472 11 C s
217 8.672120 8 C s 159 -8.236745 6 C s
126 -5.973870 5 C s 271 5.870600 10 C s
272 -5.775488 10 C px 128 4.663558 5 C py
188 -4.619720 7 C s 189 -4.525535 7 C px
Vector 205 Occ=0.000000D+00 E= 1.164448D+00
MO Center= 3.6D-01, -2.8D-01, -1.3D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 13.340900 11 C s 155 -10.493275 6 C s
213 -10.480129 8 C s 271 -7.917961 10 C s
242 6.976581 9 C s 126 5.383770 5 C s
214 5.072804 8 C px 43 5.043845 2 C s
184 4.948283 7 C s 273 4.586514 10 C py
Vector 206 Occ=0.000000D+00 E= 1.173301D+00
MO Center= -1.4D+00, 4.8D-01, -1.6D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 12.867432 5 C s 242 11.286218 9 C s
213 -9.691763 8 C s 155 -9.343427 6 C s
217 7.548006 8 C s 39 5.598503 2 C s
271 -5.203870 10 C s 160 -5.131417 6 C px
244 4.814628 9 C py 159 -4.549523 6 C s
Vector 207 Occ=0.000000D+00 E= 1.176941D+00
MO Center= 2.1D-01, -1.7D+00, -1.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 10.099657 6 C s 184 -7.585665 7 C s
271 6.978796 10 C s 213 6.765822 8 C s
333 -6.163606 12 O s 242 -5.704739 9 C s
305 5.306043 11 C px 217 5.190067 8 C s
362 4.860244 13 O s 159 -4.076047 6 C s
Vector 208 Occ=0.000000D+00 E= 1.190976D+00
MO Center= -4.7D-01, -4.7D-01, -1.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 14.682485 6 C s 126 -12.061590 5 C s
242 -11.586520 9 C s 213 11.481330 8 C s
184 -10.797163 7 C s 271 9.349302 10 C s
157 -6.466866 6 C py 186 6.148491 7 C py
188 -5.908465 7 C s 214 -4.987879 8 C px
Vector 209 Occ=0.000000D+00 E= 1.198068D+00
MO Center= 3.0D-01, -9.9D-01, -3.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 22.216898 9 C s 155 -20.175601 6 C s
184 17.623236 7 C s 271 -15.428405 10 C s
213 -12.846897 8 C s 126 9.937064 5 C s
127 8.609791 5 C px 272 -8.521248 10 C px
243 -7.593827 9 C px 304 7.364514 11 C s
Vector 210 Occ=0.000000D+00 E= 1.201527D+00
MO Center= 8.0D-01, -2.3D-01, 3.6D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.470448 8 C s 271 -5.634715 10 C s
184 4.343894 7 C s 242 4.050355 9 C s
156 -3.890724 6 C px 243 -3.502356 9 C px
238 -3.401517 9 C s 215 -3.188905 8 C py
450 -2.453618 21 H s 273 -2.401133 10 C py
Vector 211 Occ=0.000000D+00 E= 1.209350D+00
MO Center= 2.3D-02, -2.2D-01, -8.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 11.651275 9 C s 155 -10.472299 6 C s
272 -6.560885 10 C px 271 6.414439 10 C s
128 5.360309 5 C py 304 4.988929 11 C s
39 4.820681 2 C s 14 4.345945 1 C s
43 -4.099027 2 C s 126 3.928138 5 C s
Vector 212 Occ=0.000000D+00 E= 1.222229D+00
MO Center= -1.5D+00, 7.2D-01, -2.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.006055 1 C s 43 -12.782855 2 C s
217 8.717586 8 C s 184 6.662106 7 C s
271 -6.069622 10 C s 126 5.754624 5 C s
128 -4.663955 5 C py 159 -4.640423 6 C s
68 -4.415514 3 O s 39 4.226371 2 C s
Vector 213 Occ=0.000000D+00 E= 1.227627D+00
MO Center= 5.7D-01, 4.8D-01, 1.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 24.485433 5 C s 213 -24.082783 8 C s
184 19.024838 7 C s 273 -10.977841 10 C py
242 9.987232 9 C s 271 -9.146743 10 C s
214 8.752767 8 C px 186 -8.518358 7 C py
244 8.264635 9 C py 155 -7.084682 6 C s
Vector 214 Occ=0.000000D+00 E= 1.237187D+00
MO Center= -9.8D-01, 8.1D-01, 7.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 18.527062 5 C s 213 -14.985681 8 C s
242 11.855559 9 C s 271 -10.682357 10 C s
14 8.200370 1 C s 155 -7.767380 6 C s
184 7.428041 7 C s 273 -6.526266 10 C py
127 6.089065 5 C px 157 5.403378 6 C py
Vector 215 Occ=0.000000D+00 E= 1.238191D+00
MO Center= 6.5D-02, 1.3D-02, -1.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 22.439387 10 C s 184 -18.717404 7 C s
155 15.930859 6 C s 213 13.193503 8 C s
126 -11.426190 5 C s 242 -10.587737 9 C s
300 -8.492002 11 C s 14 6.627297 1 C s
214 -6.643845 8 C px 185 5.931949 7 C px
Vector 216 Occ=0.000000D+00 E= 1.253038D+00
MO Center= -2.3D-01, 3.3D-01, -1.3D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 17.296739 5 C s 273 -14.100909 10 C py
300 -12.124264 11 C s 155 -10.240001 6 C s
213 -8.938550 8 C s 127 8.577660 5 C px
242 7.669660 9 C s 39 -7.267330 2 C s
184 7.144773 7 C s 271 -6.759717 10 C s
Vector 217 Occ=0.000000D+00 E= 1.271128D+00
MO Center= -3.4D-01, 6.8D-03, 3.0D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.867366 8 C s 217 -5.511593 8 C s
126 4.909272 5 C s 159 4.519564 6 C s
450 -4.347233 21 H s 128 -3.647246 5 C py
156 -3.461897 6 C px 304 -3.433437 11 C s
10 -3.386510 1 C s 300 -3.147768 11 C s
Vector 218 Occ=0.000000D+00 E= 1.275102D+00
MO Center= 4.2D-01, 5.9D-01, 1.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 11.680673 7 C s 155 -8.381457 6 C s
271 -7.436723 10 C s 14 6.984156 1 C s
188 -6.099534 7 C s 10 6.028669 1 C s
156 -5.247392 6 C px 217 -4.802555 8 C s
304 4.241562 11 C s 127 4.178658 5 C px
Vector 219 Occ=0.000000D+00 E= 1.287716D+00
MO Center= 2.7D-01, 4.8D-01, 1.3D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.499262 1 C s 242 7.969454 9 C s
44 5.082733 2 C px 43 -5.031267 2 C s
217 -5.026170 8 C s 155 -4.994782 6 C s
215 4.641064 8 C py 185 -4.037862 7 C px
127 3.602440 5 C px 159 3.607132 6 C s
Vector 220 Occ=0.000000D+00 E= 1.299642D+00
MO Center= 9.3D-02, -3.3D-01, 9.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 14.474887 7 C s 304 -12.135523 11 C s
271 10.765529 10 C s 184 -8.731982 7 C s
277 -6.798116 10 C py 128 6.760826 5 C py
213 5.749144 8 C s 219 -5.713316 8 C py
246 -5.727373 9 C s 215 5.590428 8 C py
Vector 221 Occ=0.000000D+00 E= 1.305624D+00
MO Center= 7.4D-01, 3.1D-01, 7.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.685606 5 C s 271 -10.074710 10 C s
39 -7.888598 2 C s 213 -7.915912 8 C s
215 7.039101 8 C py 244 6.776586 9 C py
242 6.325296 9 C s 272 5.517107 10 C px
185 -5.371141 7 C px 188 5.177692 7 C s
Vector 222 Occ=0.000000D+00 E= 1.320730D+00
MO Center= 6.4D-01, -4.7D-01, 1.4D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 19.428857 5 C s 271 -15.143465 10 C s
300 -14.885419 11 C s 242 9.619590 9 C s
217 -9.484869 8 C s 159 9.315329 6 C s
273 -7.880556 10 C py 14 -7.225400 1 C s
188 6.618961 7 C s 219 -5.873498 8 C py
Vector 223 Occ=0.000000D+00 E= 1.326135D+00
MO Center= 6.6D-01, 4.6D-01, 2.3D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 16.563040 5 C s 271 -6.646911 10 C s
217 -6.307172 8 C s 128 -4.703994 5 C py
10 -4.494310 1 C s 101 -4.416486 4 O s
159 4.350491 6 C s 329 -3.997356 12 O s
122 -3.770221 5 C s 273 -3.719551 10 C py
Vector 224 Occ=0.000000D+00 E= 1.335941D+00
MO Center= 9.3D-01, 6.2D-01, 2.9D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.037737 6 C s 184 -10.062681 7 C s
213 7.705878 8 C s 43 -6.661828 2 C s
14 6.126905 1 C s 39 -5.275829 2 C s
128 -4.644732 5 C py 127 -4.267030 5 C px
186 3.864519 7 C py 304 -3.190971 11 C s
Vector 225 Occ=0.000000D+00 E= 1.341535D+00
MO Center= 3.1D-02, 3.3D-01, 2.0D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -18.881837 10 C s 126 17.702984 5 C s
184 16.413039 7 C s 127 15.817614 5 C px
155 -12.726890 6 C s 273 -12.609956 10 C py
213 -12.331044 8 C s 39 8.398659 2 C s
97 7.815987 4 O s 156 -7.514946 6 C px
Vector 226 Occ=0.000000D+00 E= 1.355656D+00
MO Center= -9.9D-01, 5.9D-01, -3.2D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 7.696314 10 C s 39 -5.300996 2 C s
304 -4.735113 11 C s 127 -4.114373 5 C px
159 3.947619 6 C s 126 -3.824095 5 C s
131 -3.832153 5 C px 217 -3.811954 8 C s
188 3.052469 7 C s 215 2.976118 8 C py
Vector 227 Occ=0.000000D+00 E= 1.358730D+00
MO Center= 9.6D-01, 5.3D-01, 1.6D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.905266 7 C s 188 -4.895813 7 C s
156 -4.251286 6 C px 304 4.202677 11 C s
213 4.112796 8 C s 97 -3.916162 4 O s
242 -3.888081 9 C s 217 -3.828219 8 C s
244 -3.559554 9 C py 155 3.023005 6 C s
Vector 228 Occ=0.000000D+00 E= 1.366541D+00
MO Center= 1.3D+00, 5.5D-01, 3.2D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -11.772859 9 C s 213 11.705512 8 C s
155 -7.188776 6 C s 14 -6.044645 1 C s
10 -5.049102 1 C s 43 5.056400 2 C s
244 -4.985407 9 C py 300 4.752285 11 C s
39 -4.372138 2 C s 101 3.793387 4 O s
Vector 229 Occ=0.000000D+00 E= 1.374238D+00
MO Center= 7.5D-01, 4.9D-01, 1.3D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 10.590057 10 C s 155 -6.539583 6 C s
300 -5.040072 11 C s 39 4.726865 2 C s
156 -4.591927 6 C px 185 -4.275270 7 C px
242 -3.782135 9 C s 217 -3.761833 8 C s
184 3.676072 7 C s 159 3.171634 6 C s
Vector 230 Occ=0.000000D+00 E= 1.385223D+00
MO Center= 7.8D-01, 7.4D-02, 1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 10.406258 7 C s 215 10.054616 8 C py
213 -9.786073 8 C s 185 -9.687623 7 C px
156 -9.364838 6 C px 244 8.412352 9 C py
273 -8.268728 10 C py 242 8.212208 9 C s
217 -7.584853 8 C s 159 6.697090 6 C s
Vector 231 Occ=0.000000D+00 E= 1.401502D+00
MO Center= 4.4D-01, 1.9D-01, 1.3D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 19.632996 10 C s 242 -14.401242 9 C s
155 -12.886793 6 C s 126 7.686979 5 C s
217 -6.969761 8 C s 243 6.584895 9 C px
273 6.289417 10 C py 101 -5.522124 4 O s
128 5.258307 5 C py 188 -5.251842 7 C s
Vector 232 Occ=0.000000D+00 E= 1.410089D+00
MO Center= 1.4D-01, -1.9D-02, 1.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.180357 7 C s 39 -7.157410 2 C s
128 -4.688101 5 C py 188 -4.223101 7 C s
272 4.177662 10 C px 271 4.132822 10 C s
14 4.027397 1 C s 248 3.595670 9 C py
180 -3.261838 7 C s 97 -3.156541 4 O s
Vector 233 Occ=0.000000D+00 E= 1.417742D+00
MO Center= -4.9D-01, 9.3D-01, -2.6D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 12.931287 8 C s 155 11.845510 6 C s
242 -11.262612 9 C s 39 8.806298 2 C s
184 -6.673788 7 C s 186 6.375989 7 C py
128 -6.044039 5 C py 272 5.655924 10 C px
43 -5.151040 2 C s 157 -5.173520 6 C py
Vector 234 Occ=0.000000D+00 E= 1.425084D+00
MO Center= 1.8D-01, -3.7D-02, 4.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 13.058529 8 C s 242 -11.529499 9 C s
126 11.471695 5 C s 184 -10.612355 7 C s
214 -5.641849 8 C px 272 3.975630 10 C px
39 -3.584468 2 C s 186 3.459072 7 C py
273 -3.377885 10 C py 127 3.267018 5 C px
Vector 235 Occ=0.000000D+00 E= 1.431833D+00
MO Center= -1.5D+00, 7.4D-01, 6.0D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.084591 8 C s 271 -6.003933 10 C s
272 -5.722405 10 C px 10 5.584597 1 C s
14 5.227919 1 C s 126 4.138551 5 C s
243 -3.452476 9 C px 358 3.330369 13 O s
6 -3.061174 1 C s 301 3.003076 11 C px
Vector 236 Occ=0.000000D+00 E= 1.434396D+00
MO Center= -1.5D+00, 4.8D-01, 1.3D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 9.813813 8 C s 184 -8.790170 7 C s
271 -7.357710 10 C s 273 -5.742022 10 C py
217 -5.355220 8 C s 127 5.006842 5 C px
128 -4.546683 5 C py 97 4.258379 4 O s
186 4.011024 7 C py 215 4.020804 8 C py
Vector 237 Occ=0.000000D+00 E= 1.443648D+00
MO Center= 7.5D-01, 4.5D-01, 1.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.527359 6 C s 184 -7.270491 7 C s
242 -6.043528 9 C s 218 -5.823899 8 C px
185 5.437075 7 C px 43 -5.364014 2 C s
156 5.325349 6 C px 14 4.287069 1 C s
213 -3.970249 8 C s 217 3.752326 8 C s
Vector 238 Occ=0.000000D+00 E= 1.452015D+00
MO Center= -5.1D-01, 2.6D-01, 1.8D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 11.801558 8 C s 242 -10.068878 9 C s
39 -8.371636 2 C s 43 -7.816582 2 C s
14 7.717703 1 C s 300 -7.676023 11 C s
271 7.274816 10 C s 159 -6.672370 6 C s
272 6.587478 10 C px 213 6.441841 8 C s
Vector 239 Occ=0.000000D+00 E= 1.457197D+00
MO Center= -1.1D+00, 6.8D-01, 7.1D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.405505 2 C s 39 7.340714 2 C s
242 -6.858220 9 C s 14 -6.139977 1 C s
272 5.826256 10 C px 300 -5.606898 11 C s
10 -5.081132 1 C s 127 4.347124 5 C px
128 -3.999648 5 C py 68 3.525223 3 O s
Vector 240 Occ=0.000000D+00 E= 1.469110D+00
MO Center= -1.6D+00, 7.6D-01, -9.4D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 6.908344 10 C s 68 6.411925 3 O s
40 -4.464929 2 C px 6 -4.244834 1 C s
242 -4.122099 9 C s 304 3.958373 11 C s
215 -3.774422 8 C py 126 3.752928 5 C s
10 3.679469 1 C s 29 -3.458232 1 C dzz
Vector 241 Occ=0.000000D+00 E= 1.482637D+00
MO Center= 2.2D-01, 3.8D-01, 1.7D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -7.627090 9 C s 128 7.146863 5 C py
271 6.776685 10 C s 39 6.135434 2 C s
184 6.120931 7 C s 126 5.573901 5 C s
215 -5.279286 8 C py 156 4.729916 6 C px
157 4.412844 6 C py 185 4.350854 7 C px
Vector 242 Occ=0.000000D+00 E= 1.517147D+00
MO Center= 4.6D-01, 6.1D-01, 2.6D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 29.258253 5 C s 271 -25.473607 10 C s
155 -23.364796 6 C s 242 14.435117 9 C s
184 12.352510 7 C s 213 -10.255158 8 C s
304 -8.871892 11 C s 188 8.606438 7 C s
159 8.454065 6 C s 190 -7.698415 7 C py
Vector 243 Occ=0.000000D+00 E= 1.520481D+00
MO Center= -4.8D-03, 7.3D-01, -4.5D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 15.085367 5 C s 271 -13.013180 10 C s
39 11.909482 2 C s 300 11.652281 11 C s
14 -10.340978 1 C s 155 -9.479431 6 C s
242 8.098655 9 C s 101 -7.595111 4 O s
43 7.460300 2 C s 184 6.702669 7 C s
Vector 244 Occ=0.000000D+00 E= 1.523749D+00
MO Center= 9.7D-01, 1.2D+00, 3.3D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 11.815411 7 C s 213 -10.400209 8 C s
155 -9.823429 6 C s 126 7.644043 5 C s
272 6.528002 10 C px 128 -5.311296 5 C py
271 -4.898297 10 C s 43 -4.784131 2 C s
304 4.402530 11 C s 131 -3.974863 5 C px
Vector 245 Occ=0.000000D+00 E= 1.545353D+00
MO Center= 2.9D-01, -4.1D-01, 6.7D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 19.981764 5 C s 271 -12.672864 10 C s
300 9.878739 11 C s 273 -7.813003 10 C py
128 -7.265853 5 C py 362 -6.825680 13 O s
272 6.555413 10 C px 301 -5.549212 11 C px
329 5.509135 12 O s 10 -5.385754 1 C s
Vector 246 Occ=0.000000D+00 E= 1.554430D+00
MO Center= -1.9D-01, -1.0D-02, -1.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 20.542699 5 C s 271 -18.765416 10 C s
242 16.425397 9 C s 213 -11.908400 8 C s
155 -11.571244 6 C s 127 10.910502 5 C px
273 -10.809336 10 C py 184 10.715859 7 C s
10 8.786234 1 C s 14 5.358103 1 C s
Vector 247 Occ=0.000000D+00 E= 1.560718D+00
MO Center= -6.6D-03, 7.4D-01, 6.4D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.482352 5 C s 188 9.520821 7 C s
271 -8.864069 10 C s 272 8.303562 10 C px
304 -7.906992 11 C s 14 -7.679711 1 C s
10 -7.178425 1 C s 39 7.033919 2 C s
184 -5.645541 7 C s 128 -5.443269 5 C py
Vector 248 Occ=0.000000D+00 E= 1.564916D+00
MO Center= -1.2D+00, 3.6D-01, 3.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.244659 1 C s 155 10.627088 6 C s
43 -10.255993 2 C s 217 10.224930 8 C s
272 8.911321 10 C px 128 -8.189675 5 C py
159 -6.200218 6 C s 160 -6.195278 6 C px
131 4.267869 5 C px 243 4.272064 9 C px
Vector 249 Occ=0.000000D+00 E= 1.587437D+00
MO Center= 4.4D-01, -4.0D-01, 1.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 15.931018 9 C s 217 15.586095 8 C s
213 -11.505956 8 C s 273 10.926214 10 C py
159 -10.839568 6 C s 160 -9.741414 6 C px
184 8.823917 7 C s 14 -7.684215 1 C s
128 7.244063 5 C py 272 -6.928925 10 C px
Vector 250 Occ=0.000000D+00 E= 1.605626D+00
MO Center= -1.0D+00, 6.2D-02, 6.8D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 13.734431 10 C px 128 -11.988887 5 C py
126 11.162173 5 C s 39 -8.014385 2 C s
242 -7.905873 9 C s 14 -7.772628 1 C s
273 -7.639430 10 C py 271 -7.118170 10 C s
243 6.397677 9 C px 217 -6.270705 8 C s
Vector 251 Occ=0.000000D+00 E= 1.633231D+00
MO Center= -5.0D-01, -4.2D-01, -1.7D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 18.203662 6 C s 126 -14.694619 5 C s
184 -12.950520 7 C s 242 -12.657744 9 C s
213 10.897741 8 C s 271 8.591214 10 C s
127 -8.176000 5 C px 10 8.011160 1 C s
97 -7.565475 4 O s 157 -6.323142 6 C py
Vector 252 Occ=0.000000D+00 E= 1.646134D+00
MO Center= 3.6D-01, -8.8D-01, -1.2D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -5.507055 10 C s 10 5.320881 1 C s
300 4.960784 11 C s 329 3.233666 12 O s
101 -3.105657 4 O s 40 3.009394 2 C px
97 -2.954672 4 O s 184 -2.807123 7 C s
213 -2.818753 8 C s 14 -2.699334 1 C s
Vector 253 Occ=0.000000D+00 E= 1.657045D+00
MO Center= 8.8D-01, -9.2D-01, -5.7D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 10.081632 10 C px 242 -8.482686 9 C s
271 8.486562 10 C s 128 -8.262005 5 C py
243 7.325528 9 C px 155 6.934991 6 C s
126 -5.849696 5 C s 300 -5.331700 11 C s
157 -5.169868 6 C py 97 -4.994765 4 O s
Vector 254 Occ=0.000000D+00 E= 1.675913D+00
MO Center= 5.6D-01, 4.2D-01, 1.7D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 12.415330 5 C s 271 -10.290494 10 C s
272 7.093099 10 C px 128 -5.188695 5 C py
302 4.952176 11 C py 39 3.688126 2 C s
10 -3.537872 1 C s 184 3.283128 7 C s
101 -3.053153 4 O s 329 2.987975 12 O s
Vector 255 Occ=0.000000D+00 E= 1.692287D+00
MO Center= 8.1D-01, 5.2D-01, 2.6D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
273 7.541888 10 C py 14 -5.332224 1 C s
126 -5.311118 5 C s 271 5.322086 10 C s
128 5.248446 5 C py 43 5.107342 2 C s
127 -5.023063 5 C px 156 4.565782 6 C px
300 4.138514 11 C s 213 2.990543 8 C s
Vector 256 Occ=0.000000D+00 E= 1.712106D+00
MO Center= -1.0D+00, 4.2D-01, -6.5D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.086835 2 C s 101 -6.882703 4 O s
126 6.040308 5 C s 10 -5.778514 1 C s
35 -4.812233 2 C s 304 -4.794843 11 C s
6 4.698822 1 C s 188 4.486617 7 C s
58 -3.770069 2 C dzz 14 3.712541 1 C s
Vector 257 Occ=0.000000D+00 E= 1.731450D+00
MO Center= -6.5D-01, 1.7D-01, 1.9D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 12.062255 5 C s 271 -8.877504 10 C s
217 6.816199 8 C s 184 6.708520 7 C s
155 -6.395775 6 C s 160 -6.086623 6 C px
242 5.559690 9 C s 39 5.277010 2 C s
188 4.813800 7 C s 213 -4.466214 8 C s
Vector 258 Occ=0.000000D+00 E= 1.770612D+00
MO Center= 6.8D-01, 6.0D-01, 2.2D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.843287 2 C s 127 -5.868394 5 C px
273 4.819556 10 C py 101 -4.745037 4 O s
97 -4.297331 4 O s 155 3.611269 6 C s
14 -3.569005 1 C s 43 3.467087 2 C s
300 2.983229 11 C s 439 2.788718 20 H s
Vector 259 Occ=0.000000D+00 E= 1.784724D+00
MO Center= -6.4D-01, -1.8D-01, -9.2D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 4.158004 10 C s 43 -2.984758 2 C s
155 2.775163 6 C s 128 2.281036 5 C py
10 2.133910 1 C s 169 -2.015219 6 C dxx
101 -1.986991 4 O s 213 1.903905 8 C s
14 1.892332 1 C s 304 -1.736874 11 C s
Vector 260 Occ=0.000000D+00 E= 1.829322D+00
MO Center= -9.9D-01, 7.0D-01, -3.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 5.756645 9 C s 272 -4.925911 10 C px
128 3.687824 5 C py 271 -3.632873 10 C s
126 2.939194 5 C s 39 -2.863546 2 C s
243 -2.765650 9 C px 14 2.486415 1 C s
43 -2.432226 2 C s 301 2.435856 11 C px
Vector 261 Occ=0.000000D+00 E= 1.855419D+00
MO Center= -2.8D-01, -1.1D+00, -1.5D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.304204 5 C s 155 -4.852865 6 C s
128 4.795763 5 C py 217 4.089186 8 C s
157 3.306002 6 C py 39 3.146170 2 C s
159 -2.924969 6 C s 300 2.872294 11 C s
14 -2.633071 1 C s 362 -2.645113 13 O s
Vector 262 Occ=0.000000D+00 E= 1.891486D+00
MO Center= -5.8D-01, -3.1D-01, -2.5D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.345715 4 O s 217 5.305877 8 C s
126 -4.758571 5 C s 160 -3.927421 6 C px
450 -3.798477 21 H s 271 3.751124 10 C s
188 3.590283 7 C s 362 3.533131 13 O s
300 -3.336607 11 C s 43 -3.062042 2 C s
Vector 263 Occ=0.000000D+00 E= 1.927044D+00
MO Center= 1.5D+00, 2.0D-01, 2.4D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 7.228685 10 C px 126 6.305723 5 C s
128 -6.171740 5 C py 273 -4.750299 10 C py
271 -4.449466 10 C s 185 -4.284003 7 C px
156 -4.089723 6 C px 242 -4.060944 9 C s
243 3.917257 9 C px 213 3.798966 8 C s
Vector 264 Occ=0.000000D+00 E= 1.956299D+00
MO Center= 7.4D-01, -3.7D-01, -6.9D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 5.510531 9 C s 215 3.509864 8 C py
273 -3.298884 10 C py 185 -3.153217 7 C px
228 3.015352 8 C dxy 213 -2.740997 8 C s
155 -2.616364 6 C s 244 2.490140 9 C py
317 -2.401402 11 C dyy 314 -2.364850 11 C dxx
Vector 265 Occ=0.000000D+00 E= 1.982972D+00
MO Center= 1.2D+00, -6.0D-01, 1.1D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 8.303430 9 C s 213 -5.850988 8 C s
271 -5.544965 10 C s 257 5.432567 9 C dxy
286 4.111929 10 C dxy 273 -3.523754 10 C py
228 3.253719 8 C dxy 244 3.153310 9 C py
126 3.120130 5 C s 214 2.723413 8 C px
Vector 266 Occ=0.000000D+00 E= 2.026094D+00
MO Center= 1.5D+00, 1.4D+00, 4.5D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 13.082270 7 C s 155 -10.381054 6 C s
213 -9.959369 8 C s 242 7.985348 9 C s
199 -5.979383 7 C dxy 127 5.148371 5 C px
170 -5.109679 6 C dxy 214 5.102450 8 C px
272 -4.725219 10 C px 156 -4.685454 6 C px
Vector 267 Occ=0.000000D+00 E= 2.040360D+00
MO Center= 1.9D+00, -1.9D-01, 1.4D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 4.652782 8 C s 213 3.717216 8 C s
286 3.312498 10 C dxy 256 -2.828001 9 C dxx
159 -2.536733 6 C s 230 2.323027 8 C dyy
257 2.320689 9 C dxy 244 -2.188475 9 C py
160 -2.026675 6 C px 170 -1.934330 6 C dxy
Vector 268 Occ=0.000000D+00 E= 2.044259D+00
MO Center= -1.3D+00, 8.8D-01, -2.5D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.691847 6 C s 128 -5.164536 5 C py
242 -4.739217 9 C s 213 4.121877 8 C s
272 3.840304 10 C px 126 -3.535327 5 C s
157 -3.278323 6 C py 184 -3.184006 7 C s
217 -3.066184 8 C s 304 -2.976431 11 C s
Vector 269 Occ=0.000000D+00 E= 2.075918D+00
MO Center= -9.9D-01, -1.7D-01, -2.2D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 2.119529 10 C dxx 271 2.078014 10 C s
213 2.053700 8 C s 143 -1.779562 5 C dyy
242 -1.769749 9 C s 184 -1.645750 7 C s
362 -1.632650 13 O s 101 1.367046 4 O s
316 1.360885 11 C dxz 217 -1.345488 8 C s
Vector 270 Occ=0.000000D+00 E= 2.092640D+00
MO Center= 3.5D-01, -6.0D-01, 1.5D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 8.438787 6 C s 213 7.374737 8 C s
184 -7.269582 7 C s 242 -6.969474 9 C s
300 5.998110 11 C s 127 -5.122728 5 C px
288 4.510294 10 C dyy 238 -4.454297 9 C s
272 4.418667 10 C px 285 4.395164 10 C dxx
Vector 271 Occ=0.000000D+00 E= 2.125312D+00
MO Center= -1.1D+00, 1.9D-01, -3.2D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.065594 8 C s 97 4.966842 4 O s
160 -4.070821 6 C px 101 3.751126 4 O s
159 -3.312909 6 C s 10 -3.293663 1 C s
188 2.712728 7 C s 54 2.652567 2 C dxy
131 2.387655 5 C px 99 2.368911 4 O py
Vector 272 Occ=0.000000D+00 E= 2.163785D+00
MO Center= -3.2D-01, -5.9D-01, 1.5D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
273 4.751571 10 C py 271 4.609741 10 C s
128 4.530180 5 C py 288 4.114308 10 C dyy
439 4.017413 20 H s 127 -3.810807 5 C px
259 -3.787719 9 C dyy 126 -3.231853 5 C s
227 3.182704 8 C dxx 140 -3.078756 5 C dxx
Vector 273 Occ=0.000000D+00 E= 2.203482D+00
MO Center= 2.8D-01, -1.8D+00, -1.3D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 3.332968 11 C s 273 2.989605 10 C py
97 2.887742 4 O s 131 -2.407703 5 C px
127 -2.347442 5 C px 140 -2.160607 5 C dxx
172 2.089389 6 C dyy 40 -2.078191 2 C px
288 2.085250 10 C dyy 122 -2.008878 5 C s
Vector 274 Occ=0.000000D+00 E= 2.209517D+00
MO Center= 4.2D-01, 4.0D-01, 3.0D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 5.680973 6 C s 180 -5.549095 7 C s
409 -5.414731 17 H s 169 5.371159 6 C dxx
201 -5.063385 7 C dyy 419 4.882118 18 H s
172 4.721151 6 C dyy 97 4.532247 4 O s
126 4.151723 5 C s 257 -4.171209 9 C dxy
Vector 275 Occ=0.000000D+00 E= 2.272437D+00
MO Center= 8.3D-01, 3.8D-01, 3.3D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 10.268811 8 C dxx 429 -9.144699 19 H s
209 7.615747 8 C s 439 6.575195 20 H s
259 -6.218812 9 C dyy 201 -5.647141 7 C dyy
238 -5.540784 9 C s 419 5.126978 18 H s
180 -5.055939 7 C s 213 -4.759327 8 C s
Vector 276 Occ=0.000000D+00 E= 2.293761D+00
MO Center= -3.3D-02, 1.7D-02, 2.1D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
419 -6.876204 18 H s 201 6.608674 7 C dyy
227 -6.148925 8 C dxx 180 5.636553 7 C s
43 5.416837 2 C s 429 5.285676 19 H s
209 -4.806970 8 C s 199 4.606178 7 C dxy
14 -4.504236 1 C s 151 -4.331221 6 C s
Vector 277 Occ=0.000000D+00 E= 2.378695D+00
MO Center= 4.9D-01, -2.8D-01, 2.5D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 10.807607 6 C dxy 419 -9.881230 18 H s
184 -9.404552 7 C s 199 9.366175 7 C dxy
409 8.871015 17 H s 227 -8.477639 8 C dxx
429 8.257415 19 H s 201 7.731073 7 C dyy
213 7.269741 8 C s 257 -7.067081 9 C dxy
Vector 278 Occ=0.000000D+00 E= 2.398060D+00
MO Center= -3.8D-01, -1.3D+00, 9.1D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 11.552316 13 O s 449 -6.149169 21 H s
97 -4.913449 4 O s 360 4.750835 13 O py
242 4.544030 9 C s 271 3.590013 10 C s
213 -3.572021 8 C s 439 3.451253 20 H s
302 -3.131143 11 C py 333 -3.134398 12 O s
Vector 279 Occ=0.000000D+00 E= 2.455762D+00
MO Center= -4.2D-01, -2.8D-01, 1.5D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.240416 5 C s 213 -7.296705 8 C s
184 7.223632 7 C s 170 -6.516714 6 C dxy
199 -5.555732 7 C dxy 419 5.316736 18 H s
257 5.178904 9 C dxy 155 -5.136486 6 C s
429 -4.929198 19 H s 409 -4.851924 17 H s
Vector 280 Occ=0.000000D+00 E= 2.476964D+00
MO Center= -1.3D-01, -8.9D-01, 1.3D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 5.908223 9 C dxy 286 5.829568 10 C dxy
358 4.620229 13 O s 242 3.676490 9 C s
439 3.592151 20 H s 126 -3.382985 5 C s
14 3.304858 1 C s 301 2.624348 11 C px
97 2.589424 4 O s 98 2.537942 4 O px
Vector 281 Occ=0.000000D+00 E= 2.507365D+00
MO Center= -1.1D+00, 4.0D-01, -5.4D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.322459 4 O s 155 -8.865466 6 C s
358 7.297300 13 O s 127 6.481278 5 C px
170 -5.400265 6 C dxy 184 5.238589 7 C s
409 -5.205925 17 H s 242 5.119110 9 C s
273 -4.655666 10 C py 140 -4.337505 5 C dxx
Vector 282 Occ=0.000000D+00 E= 2.586371D+00
MO Center= -5.5D-01, 2.5D-01, -6.8D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.168980 3 O s 329 5.497093 12 O s
242 4.628642 9 C s 213 -3.939313 8 C s
217 -3.803609 8 C s 227 3.584568 8 C dxx
184 3.405377 7 C s 238 -3.251240 9 C s
429 -3.185097 19 H s 155 -3.143067 6 C s
Vector 283 Occ=0.000000D+00 E= 2.617444D+00
MO Center= 2.7D-02, -9.1D-01, -5.2D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 8.713736 12 O s 68 -7.129231 3 O s
43 -4.912436 2 C s 126 4.336459 5 C s
14 3.977120 1 C s 213 -3.902459 8 C s
227 3.675942 8 C dxx 302 3.668130 11 C py
439 3.558532 20 H s 257 3.348877 9 C dxy
Vector 284 Occ=0.000000D+00 E= 2.634736D+00
MO Center= -1.3D+00, 6.1D-01, -1.9D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.239502 3 O s 155 3.184243 6 C s
14 3.163566 1 C s 358 -3.115694 13 O s
170 2.843368 6 C dxy 272 2.795529 10 C px
141 2.765592 5 C dxy 242 -2.695698 9 C s
140 2.508300 5 C dxx 409 2.410184 17 H s
Vector 285 Occ=0.000000D+00 E= 2.663631D+00
MO Center= 5.4D-01, -9.9D-01, -3.0D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 6.236314 12 O s 126 4.331851 5 C s
314 -3.522090 11 C dxx 140 -3.233421 5 C dxx
217 3.118083 8 C s 296 -3.040344 11 C s
331 2.818580 12 O py 159 -2.456284 6 C s
301 -2.403188 11 C px 122 -2.337532 5 C s
Vector 286 Occ=0.000000D+00 E= 2.684303D+00
MO Center= 1.4D+00, -2.2D-01, 1.3D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.400547 1 C s 217 -2.410418 8 C s
329 -2.386841 12 O s 314 2.184715 11 C dxx
126 -2.024353 5 C s 286 1.965382 10 C dxy
44 1.806866 2 C px 257 1.667238 9 C dxy
302 -1.639504 11 C py 429 -1.615718 19 H s
Vector 287 Occ=0.000000D+00 E= 2.708724D+00
MO Center= -4.0D-01, -1.1D+00, 7.1D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 4.228499 11 C s 450 4.174690 21 H s
315 -4.086418 11 C dxy 362 -3.709959 13 O s
188 -3.436983 7 C s 449 -2.790197 21 H s
68 2.475205 3 O s 217 -2.126706 8 C s
285 -2.129513 10 C dxx 141 2.081089 5 C dxy
Vector 288 Occ=0.000000D+00 E= 2.777280D+00
MO Center= -2.4D+00, 2.4D-01, 1.2D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 2.940031 8 C s 358 -2.815876 13 O s
379 -2.761681 14 H s 304 -2.674276 11 C s
188 2.545125 7 C s 362 2.497034 13 O s
131 2.383616 5 C px 130 -2.054936 5 C s
389 1.953921 15 H s 160 -1.896038 6 C px
Vector 289 Occ=0.000000D+00 E= 2.825452D+00
MO Center= 1.8D+00, 1.0D+00, 3.5D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 1.890855 8 C s 159 -1.243324 6 C s
160 -1.237989 6 C px 183 -1.161381 7 C pz
39 -1.071728 2 C s 179 0.867116 7 C pz
241 0.862084 9 C pz 161 -0.790662 6 C py
189 -0.775639 7 C px 131 0.758918 5 C px
Vector 290 Occ=0.000000D+00 E= 2.835243D+00
MO Center= -5.7D-01, 6.9D-01, -1.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.507415 8 C s 159 -4.528757 6 C s
14 3.879037 1 C s 160 -3.602597 6 C px
131 3.304209 5 C px 97 -3.000738 4 O s
43 -2.898336 2 C s 399 -2.669241 16 H s
189 -2.651250 7 C px 190 2.410904 7 C py
Vector 291 Occ=0.000000D+00 E= 2.844924D+00
MO Center= 8.6D-02, 7.9D-01, 4.2D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.153596 8 C s 159 -4.260868 6 C s
43 -3.550046 2 C s 160 -3.149100 6 C px
189 -2.640792 7 C px 399 -2.498275 16 H s
190 2.312987 7 C py 14 2.158584 1 C s
161 -1.931841 6 C py 213 1.924643 8 C s
Vector 292 Occ=0.000000D+00 E= 2.864042D+00
MO Center= 3.4D-01, -4.6D-01, 1.9D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 3.766020 8 C s 43 -3.319829 2 C s
14 3.093643 1 C s 358 2.874696 13 O s
450 -2.432635 21 H s 155 2.253329 6 C s
188 2.248567 7 C s 429 2.140256 19 H s
304 -2.038414 11 C s 273 -1.995601 10 C py
Vector 293 Occ=0.000000D+00 E= 2.871141D+00
MO Center= 1.6D+00, 8.8D-01, 2.7D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 4.567436 8 C s 188 4.431922 7 C s
97 -3.618038 4 O s 271 3.383269 10 C s
429 3.141805 19 H s 304 -3.098780 11 C s
127 -2.881997 5 C px 419 2.624525 18 H s
409 2.463720 17 H s 160 -2.302342 6 C px
Vector 294 Occ=0.000000D+00 E= 2.898160D+00
MO Center= -1.2D-01, -6.1D-01, 1.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
450 2.702516 21 H s 39 -2.346022 2 C s
101 2.294992 4 O s 126 -1.911416 5 C s
358 -1.883196 13 O s 14 -1.866064 1 C s
217 -1.760918 8 C s 188 -1.713485 7 C s
399 -1.578425 16 H s 317 1.360150 11 C dyy
Vector 295 Occ=0.000000D+00 E= 2.913426D+00
MO Center= -9.9D-01, 5.1D-01, -2.1D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
450 2.279888 21 H s 188 -1.921516 7 C s
217 -1.625462 8 C s 304 1.565059 11 C s
271 -1.529866 10 C s 43 1.500372 2 C s
97 1.507368 4 O s 160 1.427208 6 C px
126 1.386691 5 C s 103 1.310849 4 O py
Vector 296 Occ=0.000000D+00 E= 2.930840D+00
MO Center= 1.9D-01, -4.3D-01, -8.9D-03, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 5.234178 8 C s 160 -3.295164 6 C px
188 2.826220 7 C s 155 2.711615 6 C s
14 2.449347 1 C s 101 2.450184 4 O s
159 -2.440268 6 C s 131 2.275827 5 C px
304 -2.161259 11 C s 39 -2.147874 2 C s
Vector 297 Occ=0.000000D+00 E= 2.975388D+00
MO Center= -1.2D+00, 3.4D-01, -1.4D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.559438 1 C s 43 -5.420866 2 C s
97 -2.936473 4 O s 39 2.554785 2 C s
44 2.298206 2 C px 68 -2.194834 3 O s
389 2.039731 15 H s 399 1.989228 16 H s
6 -1.790592 1 C s 188 -1.474874 7 C s
Vector 298 Occ=0.000000D+00 E= 2.989196D+00
MO Center= -4.0D-01, 3.1D-01, 1.2D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.133297 2 C s 14 -6.438922 1 C s
131 2.419742 5 C px 184 -2.255573 7 C s
68 2.219498 3 O s 419 -2.209910 18 H s
188 1.799241 7 C s 130 -1.656498 5 C s
213 1.580120 8 C s 6 1.549346 1 C s
Vector 299 Occ=0.000000D+00 E= 3.001190D+00
MO Center= 1.4D+00, 5.7D-01, 2.8D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 5.170057 10 C s 126 -4.267504 5 C s
273 3.249284 10 C py 127 -3.118292 5 C px
429 -2.829256 19 H s 409 2.707545 17 H s
419 2.696818 18 H s 439 -2.472807 20 H s
156 2.353059 6 C px 244 -2.285250 9 C py
Vector 300 Occ=0.000000D+00 E= 3.065667D+00
MO Center= 1.4D+00, 7.2D-01, 2.9D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 3.645435 9 C s 155 3.624350 6 C s
244 2.834768 9 C py 97 2.783002 4 O s
409 2.770122 17 H s 184 -2.529121 7 C s
273 -2.299879 10 C py 157 -2.181273 6 C py
271 -2.064111 10 C s 213 -1.940702 8 C s
Vector 301 Occ=0.000000D+00 E= 3.087271D+00
MO Center= -3.3D-01, 6.2D-01, 7.1D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.297058 5 C s 217 5.023387 8 C s
155 -4.657721 6 C s 97 4.599021 4 O s
68 -3.966912 3 O s 184 3.664743 7 C s
10 -3.162995 1 C s 188 3.163695 7 C s
160 -3.052592 6 C px 101 -2.963592 4 O s
Vector 302 Occ=0.000000D+00 E= 3.091797D+00
MO Center= 1.0D+00, 4.2D-01, 2.7D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 4.909841 9 C s 155 3.568234 6 C s
213 -3.533872 8 C s 439 3.544176 20 H s
217 -3.324979 8 C s 244 2.820677 9 C py
409 2.688343 17 H s 429 -2.552024 19 H s
157 -2.493820 6 C py 214 2.430649 8 C px
Vector 303 Occ=0.000000D+00 E= 3.130899D+00
MO Center= -1.1D+00, 9.5D-01, -2.0D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.049349 3 O s 72 -3.432098 3 O s
10 -2.980239 1 C s 379 2.709887 14 H s
389 2.699811 15 H s 43 2.633769 2 C s
217 2.015694 8 C s 39 1.984272 2 C s
242 1.505447 9 C s 184 1.484791 7 C s
Vector 304 Occ=0.000000D+00 E= 3.138562D+00
MO Center= 3.6D-02, 7.3D-01, 6.9D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.518167 4 O s 39 -2.288925 2 C s
68 1.810730 3 O s 131 -1.735232 5 C px
43 -1.663492 2 C s 155 -1.639341 6 C s
379 1.536524 14 H s 72 -1.334965 3 O s
101 1.332846 4 O s 127 1.179143 5 C px
Vector 305 Occ=0.000000D+00 E= 3.156303D+00
MO Center= -2.7D+00, 6.2D-01, -5.5D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
389 2.525742 15 H s 155 1.503915 6 C s
213 1.424647 8 C s 379 -1.083266 14 H s
27 -1.076202 1 C dyy 39 -1.041093 2 C s
10 -1.015298 1 C s 128 -0.937924 5 C py
272 0.873286 10 C px 13 0.859497 1 C pz
Vector 306 Occ=0.000000D+00 E= 3.163674D+00
MO Center= 4.1D-01, 3.8D-01, 2.2D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.653451 5 C s 97 6.023053 4 O s
242 5.509295 9 C s 155 -5.307919 6 C s
213 -4.621998 8 C s 271 -3.864257 10 C s
184 3.769656 7 C s 127 2.661861 5 C px
68 -2.553346 3 O s 101 -2.458367 4 O s
Vector 307 Occ=0.000000D+00 E= 3.174917D+00
MO Center= 1.3D+00, 5.7D-01, 2.6D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.232267 5 C s 68 -1.446734 3 O s
43 -1.358318 2 C s 273 -1.292240 10 C py
131 -1.186684 5 C px 155 -1.148860 6 C s
127 1.126938 5 C px 213 -1.112492 8 C s
242 1.101883 9 C s 101 -1.094534 4 O s
Vector 308 Occ=0.000000D+00 E= 3.184923D+00
MO Center= -4.8D-01, 7.4D-01, -4.7D-03, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.058229 2 C s 68 3.678585 3 O s
10 3.361152 1 C s 39 2.590675 2 C s
127 2.337752 5 C px 358 2.187893 13 O s
379 -2.137606 14 H s 97 2.007203 4 O s
40 1.984097 2 C px 14 -1.959363 1 C s
Vector 309 Occ=0.000000D+00 E= 3.217785D+00
MO Center= 5.4D-01, -1.5D+00, -1.3D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 7.412181 12 O s 358 -4.532517 13 O s
272 2.554908 10 C px 362 2.374834 13 O s
333 -2.254717 12 O s 126 2.228937 5 C s
97 -2.192739 4 O s 305 2.167980 11 C px
348 -2.122183 12 O dzz 343 -1.979813 12 O dxx
Vector 310 Occ=0.000000D+00 E= 3.234234D+00
MO Center= -1.9D+00, 6.5D-01, -1.8D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.862717 3 O s 126 -3.289961 5 C s
329 -2.562348 12 O s 217 -2.378586 8 C s
10 -1.999672 1 C s 399 1.939295 16 H s
213 -1.833408 8 C s 159 1.496984 6 C s
160 1.455726 6 C px 39 -1.434530 2 C s
Vector 311 Occ=0.000000D+00 E= 3.251409D+00
MO Center= -4.7D-02, 4.8D-01, 2.7D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.449599 5 C s 97 5.323230 4 O s
127 4.199030 5 C px 184 3.567143 7 C s
271 -3.423119 10 C s 155 -3.298661 6 C s
68 3.103149 3 O s 101 -2.930871 4 O s
156 -2.464340 6 C px 409 -2.386283 17 H s
Vector 312 Occ=0.000000D+00 E= 3.284140D+00
MO Center= 1.2D+00, 5.8D-01, 2.2D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.810907 4 O s 127 2.524883 5 C px
213 -2.238178 8 C s 43 2.067824 2 C s
155 -1.980410 6 C s 271 -1.948319 10 C s
40 1.739536 2 C px 329 1.708154 12 O s
10 1.570570 1 C s 101 -1.532897 4 O s
Vector 313 Occ=0.000000D+00 E= 3.287075D+00
MO Center= -2.2D-02, -6.8D-01, 8.2D-03, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 4.051673 12 O s 213 4.019017 8 C s
358 3.257165 13 O s 155 3.175640 6 C s
242 -3.098905 9 C s 184 -3.046676 7 C s
140 2.580063 5 C dxx 304 2.552948 11 C s
439 -2.370787 20 H s 257 -2.252539 9 C dxy
Vector 314 Occ=0.000000D+00 E= 3.298196D+00
MO Center= 5.8D-01, 4.6D-03, 1.4D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.723177 6 C s 126 1.945192 5 C s
101 -1.448684 4 O s 358 1.453788 13 O s
419 -1.383701 18 H s 329 -1.345366 12 O s
286 -1.270438 10 C dxy 300 -1.223499 11 C s
14 1.214476 1 C s 257 -1.190216 9 C dxy
Vector 315 Occ=0.000000D+00 E= 3.315514D+00
MO Center= 1.2D+00, 5.3D-01, 1.6D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.389503 6 C s 184 -3.712957 7 C s
68 -3.197129 3 O s 358 2.488003 13 O s
43 -2.447839 2 C s 300 -2.446442 11 C s
14 2.262693 1 C s 97 -2.028302 4 O s
429 1.900111 19 H s 271 1.882278 10 C s
Vector 316 Occ=0.000000D+00 E= 3.329862D+00
MO Center= 1.0D+00, -1.4D-01, 1.8D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.644153 5 C s 273 -3.202254 10 C py
43 -3.035175 2 C s 128 -2.570092 5 C py
217 -2.504945 8 C s 131 -2.485881 5 C px
300 -2.370296 11 C s 39 -2.286979 2 C s
155 2.232002 6 C s 159 1.946124 6 C s
Vector 317 Occ=0.000000D+00 E= 3.340867D+00
MO Center= 7.9D-01, -2.2D-01, 1.4D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 2.905342 8 C s 217 -2.882954 8 C s
126 -2.623825 5 C s 14 2.150589 1 C s
329 -1.851197 12 O s 272 -1.681983 10 C px
419 -1.571870 18 H s 127 1.521168 5 C px
188 -1.506826 7 C s 10 1.456886 1 C s
Vector 318 Occ=0.000000D+00 E= 3.346817D+00
MO Center= 4.2D-02, 2.6D-01, 2.6D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.390595 5 C s 273 -3.168326 10 C py
272 2.880177 10 C px 128 -2.293134 5 C py
188 1.798409 7 C s 184 -1.747444 7 C s
127 1.634759 5 C px 301 -1.634294 11 C px
358 -1.591088 13 O s 242 -1.442115 9 C s
Vector 319 Occ=0.000000D+00 E= 3.362832D+00
MO Center= 4.8D-01, 2.8D-01, 1.0D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.625322 9 C s 271 -3.405569 10 C s
126 -2.878471 5 C s 243 -2.809763 9 C px
184 2.788895 7 C s 272 -2.775752 10 C px
429 -2.580156 19 H s 217 -2.549673 8 C s
214 2.212517 8 C px 157 -1.602560 6 C py
Vector 320 Occ=0.000000D+00 E= 3.377173D+00
MO Center= 4.2D-01, -5.7D-01, 4.3D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.903421 5 C s 213 -3.225864 8 C s
272 2.547648 10 C px 157 2.100995 6 C py
409 -1.903394 17 H s 329 -1.807784 12 O s
39 -1.789374 2 C s 242 -1.655103 9 C s
419 1.625733 18 H s 101 1.601937 4 O s
Vector 321 Occ=0.000000D+00 E= 3.406620D+00
MO Center= 1.2D+00, 2.8D-01, 2.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.145220 6 C s 242 -6.259387 9 C s
271 -5.520166 10 C s 128 -4.279137 5 C py
272 3.734918 10 C px 213 3.559181 8 C s
157 -3.012253 6 C py 358 -2.530009 13 O s
419 -2.176590 18 H s 186 2.092412 7 C py
Vector 322 Occ=0.000000D+00 E= 3.409680D+00
MO Center= 5.4D-01, 6.4D-01, 2.0D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -4.301162 6 C s 126 4.192404 5 C s
304 3.424877 11 C s 127 2.913496 5 C px
184 2.897782 7 C s 271 -2.641475 10 C s
190 2.302917 7 C py 188 -1.962106 7 C s
159 -1.951402 6 C s 273 -1.940765 10 C py
Vector 323 Occ=0.000000D+00 E= 3.428289D+00
MO Center= 6.4D-01, 3.3D-01, 1.5D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 4.374825 13 O s 329 -3.519930 12 O s
155 2.946656 6 C s 244 2.858438 9 C py
131 -2.247871 5 C px 242 2.102549 9 C s
243 -2.091346 9 C px 214 2.039415 8 C px
218 2.036941 8 C px 157 -1.943891 6 C py
Vector 324 Occ=0.000000D+00 E= 3.437894D+00
MO Center= 9.7D-01, 6.6D-01, 2.5D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 5.049539 10 C s 273 2.865238 10 C py
127 -2.162749 5 C px 217 1.890156 8 C s
126 -1.756587 5 C s 128 1.738833 5 C py
419 1.638645 18 H s 101 -1.608891 4 O s
161 -1.592800 6 C py 440 -1.579758 20 H s
Vector 325 Occ=0.000000D+00 E= 3.452227D+00
MO Center= 3.2D-01, -7.0D-02, 1.1D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.699685 7 C s 213 -6.176034 8 C s
126 6.013037 5 C s 300 4.241156 11 C s
159 -3.686974 6 C s 217 3.566972 8 C s
409 -3.517008 17 H s 358 3.414357 13 O s
140 -2.789624 5 C dxx 271 -2.708116 10 C s
Vector 326 Occ=0.000000D+00 E= 3.466547D+00
MO Center= 6.6D-01, -8.3D-02, 1.1D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -3.044440 9 C s 10 2.874484 1 C s
126 2.442007 5 C s 127 2.335911 5 C px
156 -2.181627 6 C px 213 2.099594 8 C s
271 -2.026861 10 C s 272 1.958249 10 C px
97 1.811403 4 O s 40 1.670119 2 C px
Vector 327 Occ=0.000000D+00 E= 3.468582D+00
MO Center= 9.5D-01, 2.1D-01, 1.4D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.179582 7 C s 68 2.341906 3 O s
213 -2.247493 8 C s 409 -2.185018 17 H s
217 2.112344 8 C s 156 -1.859140 6 C px
160 -1.826635 6 C px 300 1.834612 11 C s
186 -1.775708 7 C py 273 1.730120 10 C py
Vector 328 Occ=0.000000D+00 E= 3.485919D+00
MO Center= -2.3D+00, 8.5D-01, -8.6D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.982829 1 C s 126 -4.759815 5 C s
39 -3.605152 2 C s 11 3.584244 1 C px
68 3.119396 3 O s 40 2.873062 2 C px
271 2.498442 10 C s 156 2.341740 6 C px
7 1.848615 1 C px 35 -1.820415 2 C s
Vector 329 Occ=0.000000D+00 E= 3.502479D+00
MO Center= 2.3D-01, 5.8D-01, 1.3D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.118568 5 C s 242 -4.727635 9 C s
213 4.069321 8 C s 68 -2.973470 3 O s
272 2.522594 10 C px 227 -2.194077 8 C dxx
301 -2.063300 11 C px 419 -2.038864 18 H s
315 -1.933091 11 C dxy 439 -1.920435 20 H s
Vector 330 Occ=0.000000D+00 E= 3.506097D+00
MO Center= 3.7D-01, 7.0D-01, 1.6D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.434065 1 C s 155 3.342937 6 C s
39 -2.839138 2 C s 14 2.045538 1 C s
271 -1.892003 10 C s 128 -1.794602 5 C py
11 1.784532 1 C px 126 -1.727012 5 C s
156 -1.552877 6 C px 242 1.412918 9 C s
Vector 331 Occ=0.000000D+00 E= 3.537770D+00
MO Center= -5.8D-01, 4.1D-01, -9.2D-03, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
273 3.286375 10 C py 358 2.847150 13 O s
127 -2.388960 5 C px 217 -2.187970 8 C s
155 -2.097400 6 C s 300 2.032731 11 C s
131 -1.927908 5 C px 160 1.769107 6 C px
159 1.660818 6 C s 213 1.603255 8 C s
Vector 332 Occ=0.000000D+00 E= 3.547816D+00
MO Center= 2.1D-01, 1.1D-01, 1.1D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.707053 7 C s 242 7.825568 9 C s
155 -7.369284 6 C s 213 -6.604361 8 C s
271 -4.919257 10 C s 304 4.869733 11 C s
300 4.420090 11 C s 272 -3.870608 10 C px
214 3.265001 8 C px 188 -3.204797 7 C s
Vector 333 Occ=0.000000D+00 E= 3.565358D+00
MO Center= -4.8D-01, 7.1D-01, 1.1D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 3.889642 10 C px 126 3.607133 5 C s
300 3.376142 11 C s 127 -3.200993 5 C px
217 3.076258 8 C s 101 -2.412892 4 O s
128 -2.192916 5 C py 155 2.037621 6 C s
159 -1.834115 6 C s 242 -1.812800 9 C s
Vector 334 Occ=0.000000D+00 E= 3.567080D+00
MO Center= 9.4D-01, 3.9D-01, 2.1D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.959294 4 O s 300 -3.738716 11 C s
184 -3.432417 7 C s 127 3.401780 5 C px
273 -3.386458 10 C py 14 3.212214 1 C s
272 -2.330281 10 C px 10 2.293962 1 C s
101 2.153687 4 O s 358 -2.156931 13 O s
Vector 335 Occ=0.000000D+00 E= 3.586085D+00
MO Center= -3.6D-01, 4.8D-01, 2.8D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.802766 4 O s 68 -1.991672 3 O s
213 1.988454 8 C s 217 1.812709 8 C s
42 -1.630428 2 C pz 39 -1.610341 2 C s
300 1.580280 11 C s 379 -1.550462 14 H s
273 1.541471 10 C py 131 1.456225 5 C px
Vector 336 Occ=0.000000D+00 E= 3.592192D+00
MO Center= 1.0D+00, 7.1D-01, 2.2D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.702873 3 O s 97 -2.539879 4 O s
155 2.464848 6 C s 184 -2.323351 7 C s
242 -1.817826 9 C s 101 -1.682902 4 O s
126 1.551276 5 C s 301 -1.525374 11 C px
272 1.508108 10 C px 42 1.472362 2 C pz
Vector 337 Occ=0.000000D+00 E= 3.598613D+00
MO Center= -1.0D+00, 4.4D-01, 5.1D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 2.364557 8 C s 379 2.126643 14 H s
9 -1.772155 1 C pz 126 -1.707025 5 C s
271 -1.676256 10 C s 14 1.661996 1 C s
43 -1.573704 2 C s 184 -1.439275 7 C s
244 -1.392800 9 C py 389 -1.342626 15 H s
Vector 338 Occ=0.000000D+00 E= 3.611942D+00
MO Center= -4.8D-01, 4.3D-01, 8.7D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 4.407617 11 C s 271 -3.678673 10 C s
273 2.719138 10 C py 126 -2.131288 5 C s
43 1.583172 2 C s 170 1.587320 6 C dxy
302 1.550980 11 C py 128 -1.534837 5 C py
389 1.535590 15 H s 14 -1.515951 1 C s
Vector 339 Occ=0.000000D+00 E= 3.619363D+00
MO Center= -5.7D-01, 1.2D-01, 4.5D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.053052 5 C s 300 -3.800272 11 C s
273 -3.267236 10 C py 184 2.429256 7 C s
379 -2.162220 14 H s 43 -2.134894 2 C s
409 -2.124495 17 H s 14 1.848847 1 C s
329 1.795089 12 O s 301 -1.767138 11 C px
Vector 340 Occ=0.000000D+00 E= 3.634744D+00
MO Center= -1.7D+00, 5.1D-01, -2.2D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.312258 4 O s 126 -4.105644 5 C s
272 -3.048722 10 C px 399 2.990470 16 H s
213 2.835127 8 C s 184 -2.287091 7 C s
358 2.059968 13 O s 68 1.841450 3 O s
8 -1.796401 1 C py 12 -1.707043 1 C py
Vector 341 Occ=0.000000D+00 E= 3.638512D+00
MO Center= 5.6D-01, 1.4D-01, 1.1D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -5.246146 9 C s 155 4.772343 6 C s
300 4.490016 11 C s 126 -3.616218 5 C s
272 3.551042 10 C px 273 3.566539 10 C py
358 -2.784157 13 O s 128 -2.350687 5 C py
243 2.266834 9 C px 302 2.258271 11 C py
Vector 342 Occ=0.000000D+00 E= 3.650248D+00
MO Center= 4.4D-01, 4.1D-01, 1.2D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.555207 4 O s 126 3.505685 5 C s
358 -2.690889 13 O s 409 -2.472910 17 H s
151 2.451668 6 C s 155 -2.451755 6 C s
329 2.261283 12 O s 14 -2.183201 1 C s
419 2.007619 18 H s 172 1.937801 6 C dyy
Vector 343 Occ=0.000000D+00 E= 3.666175D+00
MO Center= -3.8D-01, 4.8D-01, 1.3D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 5.101982 8 C s 160 -3.537114 6 C px
126 3.405568 5 C s 170 -3.093099 6 C dxy
188 3.093462 7 C s 213 3.054380 8 C s
159 -2.966321 6 C s 184 -2.923756 7 C s
140 -2.366526 5 C dxx 190 2.331313 7 C py
Vector 344 Occ=0.000000D+00 E= 3.694357D+00
MO Center= 7.5D-01, 1.9D-01, 1.0D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 3.808389 10 C s 155 -2.651926 6 C s
68 -2.604095 3 O s 128 2.344715 5 C py
304 -2.012853 11 C s 217 -1.946599 8 C s
159 1.876590 6 C s 184 1.758853 7 C s
244 1.648101 9 C py 302 -1.625805 11 C py
Vector 345 Occ=0.000000D+00 E= 3.722832D+00
MO Center= 7.0D-01, -1.6D-01, 1.4D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -6.423109 7 C s 155 5.887281 6 C s
213 5.264032 8 C s 242 -4.065659 9 C s
273 3.812876 10 C py 126 -3.329264 5 C s
127 -3.333365 5 C px 217 3.150237 8 C s
271 3.052697 10 C s 244 -2.768993 9 C py
Vector 346 Occ=0.000000D+00 E= 3.728239D+00
MO Center= 7.3D-01, 5.1D-01, 2.3D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 10.764049 9 C s 126 10.614931 5 C s
184 10.380172 7 C s 213 -10.427907 8 C s
271 -9.241116 10 C s 155 -9.035028 6 C s
273 -6.779963 10 C py 127 5.027209 5 C px
186 -4.558028 7 C py 214 4.517492 8 C px
Vector 347 Occ=0.000000D+00 E= 3.766022D+00
MO Center= 7.7D-01, 5.8D-02, 1.6D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.525134 9 C s 271 -5.736578 10 C s
213 -3.434532 8 C s 272 -3.157861 10 C px
39 3.011725 2 C s 329 -2.762052 12 O s
300 2.665149 11 C s 199 2.515956 7 C dxy
358 2.351159 13 O s 409 -2.301929 17 H s
Vector 348 Occ=0.000000D+00 E= 3.778482D+00
MO Center= -3.0D-01, 6.9D-01, -3.5D-03, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.181244 2 C s 188 3.512225 7 C s
155 -3.047365 6 C s 217 2.545102 8 C s
160 -2.434769 6 C px 126 2.391403 5 C s
43 2.255008 2 C s 157 2.262524 6 C py
14 -2.204208 1 C s 127 2.162841 5 C px
Vector 349 Occ=0.000000D+00 E= 3.804444D+00
MO Center= 9.5D-01, 3.9D-01, 2.6D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
429 3.197415 19 H s 97 3.120592 4 O s
217 3.107565 8 C s 227 -3.067389 8 C dxx
242 2.782941 9 C s 439 -2.720403 20 H s
213 -2.477094 8 C s 300 -2.410577 11 C s
419 -2.408860 18 H s 358 2.312475 13 O s
Vector 350 Occ=0.000000D+00 E= 3.809983D+00
MO Center= -8.0D-01, 4.0D-01, 4.2D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.036245 6 C s 213 4.452798 8 C s
126 -4.368005 5 C s 97 3.299172 4 O s
242 -3.239223 9 C s 184 -3.096294 7 C s
14 -2.738333 1 C s 199 -2.588235 7 C dxy
286 2.545425 10 C dxy 39 2.498268 2 C s
Vector 351 Occ=0.000000D+00 E= 3.823132D+00
MO Center= -1.3D+00, 2.3D-02, -4.1D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 2.826025 8 C s 271 2.746974 10 C s
329 2.716058 12 O s 97 -2.566624 4 O s
272 2.284995 10 C px 300 -2.282362 11 C s
242 -2.138715 9 C s 155 2.102555 6 C s
302 2.099351 11 C py 304 -2.067402 11 C s
Vector 352 Occ=0.000000D+00 E= 3.828732D+00
MO Center= 5.5D-01, 5.9D-01, 2.3D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 5.707258 5 C px 273 -4.912405 10 C py
271 -4.276539 10 C s 213 -4.077162 8 C s
300 -3.979619 11 C s 101 3.634550 4 O s
242 3.304405 9 C s 217 3.222477 8 C s
184 3.095367 7 C s 97 2.482816 4 O s
Vector 353 Occ=0.000000D+00 E= 3.846120D+00
MO Center= -1.4D-01, 4.5D-01, 5.6D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 12.633851 9 C s 184 12.348444 7 C s
271 -12.289040 10 C s 213 -12.202180 8 C s
155 -11.106909 6 C s 126 9.037776 5 C s
214 5.728994 8 C px 244 5.218220 9 C py
127 4.822655 5 C px 217 -4.637004 8 C s
Vector 354 Occ=0.000000D+00 E= 3.856105D+00
MO Center= 6.2D-01, 1.8D-01, 1.9D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
429 -4.859366 19 H s 227 4.428270 8 C dxx
199 -4.228461 7 C dxy 122 3.957719 5 C s
257 3.825435 9 C dxy 143 3.566727 5 C dyy
419 3.464861 18 H s 39 -3.164690 2 C s
286 3.101627 10 C dxy 439 2.976337 20 H s
Vector 355 Occ=0.000000D+00 E= 3.912358D+00
MO Center= -2.0D+00, 6.5D-01, -1.7D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 11.170873 5 C s 271 -6.444605 10 C s
97 -4.201778 4 O s 272 3.587995 10 C px
184 3.482157 7 C s 213 -3.412360 8 C s
155 -3.315141 6 C s 128 -2.482795 5 C py
358 -2.387308 13 O s 273 -2.303378 10 C py
Vector 356 Occ=0.000000D+00 E= 3.939932D+00
MO Center= 3.8D-01, -1.7D-02, 1.9D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -15.819521 10 C s 126 14.673211 5 C s
155 -9.689146 6 C s 213 -9.110553 8 C s
184 8.947747 7 C s 242 8.211763 9 C s
273 -6.954314 10 C py 127 6.568544 5 C px
257 -4.910704 9 C dxy 170 4.672871 6 C dxy
Vector 357 Occ=0.000000D+00 E= 3.948626D+00
MO Center= -6.3D-01, -5.5D-01, 2.8D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.110150 5 C s 155 -5.468728 6 C s
271 -3.865999 10 C s 184 3.516381 7 C s
257 -3.028943 9 C dxy 217 2.634762 8 C s
43 -2.521127 2 C s 122 -2.481169 5 C s
227 -2.356916 8 C dxx 429 2.330644 19 H s
Vector 358 Occ=0.000000D+00 E= 3.967486D+00
MO Center= 2.4D+00, 1.1D+00, 3.3D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 3.987496 10 C s 126 -3.157753 5 C s
155 2.224275 6 C s 242 -2.142809 9 C s
184 -1.810146 7 C s 213 1.809445 8 C s
257 1.266045 9 C dxy 199 -1.046518 7 C dxy
214 -1.045230 8 C px 127 -1.032094 5 C px
Vector 359 Occ=0.000000D+00 E= 3.978490D+00
MO Center= -2.2D+00, 3.4D-01, 1.1D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.367262 5 C s 271 -3.217397 10 C s
97 -2.282325 4 O s 242 2.056486 9 C s
14 1.829264 1 C s 243 -1.617394 9 C px
155 -1.556512 6 C s 184 1.550021 7 C s
213 -1.417866 8 C s 101 -1.209499 4 O s
Vector 360 Occ=0.000000D+00 E= 4.003889D+00
MO Center= 2.0D+00, 9.7D-01, 3.4D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 1.764902 9 C s 271 -1.405809 10 C s
272 -1.116825 10 C px 315 1.117093 11 C dxy
126 1.093837 5 C s 155 -0.964493 6 C s
184 0.896009 7 C s 301 0.823289 11 C px
285 0.803217 10 C dxx 362 0.776947 13 O s
Vector 361 Occ=0.000000D+00 E= 4.007381D+00
MO Center= 1.0D-01, -1.2D+00, -3.1D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.272632 9 C s 272 -4.301814 10 C px
155 -3.257916 6 C s 213 -3.246659 8 C s
271 -2.994799 10 C s 184 2.965544 7 C s
301 2.531353 11 C px 243 -2.403540 9 C px
329 -2.308500 12 O s 128 2.255541 5 C py
Vector 362 Occ=0.000000D+00 E= 4.018026D+00
MO Center= 8.0D-01, 9.9D-01, 3.4D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 1.205604 9 C s 272 -1.117066 10 C px
43 1.015600 2 C s 273 0.953314 10 C py
243 -0.930869 9 C px 128 0.883501 5 C py
271 -0.862266 10 C s 141 0.801941 5 C dxy
450 0.793042 21 H s 11 -0.780782 1 C px
Vector 363 Occ=0.000000D+00 E= 4.030772D+00
MO Center= -1.5D+00, 7.0D-01, -1.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.735627 5 C s 271 -3.454010 10 C s
14 -2.895902 1 C s 273 -2.267164 10 C py
184 1.997901 7 C s 128 -1.824678 5 C py
155 -1.811966 6 C s 127 1.732528 5 C px
242 1.730793 9 C s 11 1.720852 1 C px
Vector 364 Occ=0.000000D+00 E= 4.043925D+00
MO Center= 1.6D+00, 8.5D-01, 2.7D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.333766 1 C s 43 -1.674883 2 C s
217 1.372000 8 C s 242 -1.248451 9 C s
131 1.109935 5 C px 184 -1.066475 7 C s
160 -1.053529 6 C px 213 1.035055 8 C s
155 0.950585 6 C s 170 0.876979 6 C dxy
Vector 365 Occ=0.000000D+00 E= 4.051924D+00
MO Center= 4.3D-01, 2.1D-01, 1.6D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 4.399222 11 C s 273 4.365123 10 C py
126 -3.903225 5 C s 14 -3.545673 1 C s
128 3.348205 5 C py 43 3.219980 2 C s
141 3.185077 5 C dxy 170 -3.191111 6 C dxy
127 -2.546992 5 C px 285 -2.535884 10 C dxx
Vector 366 Occ=0.000000D+00 E= 4.095803D+00
MO Center= 9.4D-01, 1.4D-01, 1.6D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 9.391654 10 C s 242 -7.025958 9 C s
126 -6.937335 5 C s 213 6.419973 8 C s
227 -5.547772 8 C dxx 429 5.340657 19 H s
257 -3.555914 9 C dxy 439 -3.351427 20 H s
209 -3.307741 8 C s 259 2.915533 9 C dyy
Vector 367 Occ=0.000000D+00 E= 4.118921D+00
MO Center= -9.0D-01, 9.2D-01, 2.8D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.140226 7 C s 271 -4.832662 10 C s
419 4.098931 18 H s 14 3.838887 1 C s
213 -3.554972 8 C s 242 3.357024 9 C s
97 -3.253565 4 O s 201 -3.234712 7 C dyy
180 -3.128916 7 C s 199 -3.141988 7 C dxy
Vector 368 Occ=0.000000D+00 E= 4.124768D+00
MO Center= -2.8D+00, 6.9D-01, -1.7D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.918348 5 C s 419 -2.175580 18 H s
199 2.115273 7 C dxy 272 2.080073 10 C px
450 -2.067410 21 H s 242 -2.048105 9 C s
273 -1.997129 10 C py 128 -1.973157 5 C py
97 1.822464 4 O s 184 -1.739257 7 C s
Vector 369 Occ=0.000000D+00 E= 4.138061D+00
MO Center= -1.5D+00, 7.9D-01, -1.5D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -9.187802 10 C s 126 8.608640 5 C s
184 7.070929 7 C s 155 -6.280757 6 C s
213 -6.127740 8 C s 242 4.981059 9 C s
14 -2.867504 1 C s 188 2.811226 7 C s
127 2.724814 5 C px 419 2.712090 18 H s
Vector 370 Occ=0.000000D+00 E= 4.149234D+00
MO Center= 1.4D+00, 3.9D-01, 2.4D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.693433 7 C s 126 4.926822 5 C s
213 -4.545509 8 C s 257 -4.062580 9 C dxy
439 -3.683876 20 H s 141 3.152149 5 C dxy
180 -3.153280 7 C s 419 3.046784 18 H s
286 -3.003779 10 C dxy 271 -2.916668 10 C s
Vector 371 Occ=0.000000D+00 E= 4.155234D+00
MO Center= -2.5D+00, 4.7D-01, 1.6D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.245199 4 O s 242 -3.554626 9 C s
184 -3.342500 7 C s 155 2.507006 6 C s
419 -2.497302 18 H s 271 2.476756 10 C s
199 2.328987 7 C dxy 213 2.248344 8 C s
201 2.056633 7 C dyy 170 1.990090 6 C dxy
Vector 372 Occ=0.000000D+00 E= 4.172030D+00
MO Center= 1.7D+00, 8.0D-01, 3.4D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -5.381491 9 C s 409 -4.979708 17 H s
213 4.913315 8 C s 155 -4.431378 6 C s
439 -4.234421 20 H s 259 3.309331 9 C dyy
170 -3.287573 6 C dxy 209 -3.097589 8 C s
127 3.000129 5 C px 429 2.925102 19 H s
Vector 373 Occ=0.000000D+00 E= 4.195160D+00
MO Center= 5.8D-01, 2.9D-01, 2.8D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 9.380227 6 C s 184 -8.059741 7 C s
213 6.976739 8 C s 242 -4.474987 9 C s
300 4.034659 11 C s 288 3.530776 10 C dyy
286 3.165396 10 C dxy 126 -3.065493 5 C s
214 -2.959174 8 C px 128 -2.827221 5 C py
Vector 374 Occ=0.000000D+00 E= 4.229897D+00
MO Center= 8.8D-01, 6.5D-01, 3.2D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 10.213877 6 C s 242 -9.467965 9 C s
184 -8.962845 7 C s 213 8.587920 8 C s
126 -6.621844 5 C s 151 -4.825500 6 C s
271 4.679779 10 C s 238 4.425355 9 C s
180 4.196122 7 C s 169 -3.728218 6 C dxx
Vector 375 Occ=0.000000D+00 E= 4.260740D+00
MO Center= 1.9D-01, -2.7D-01, 2.3D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 4.510251 8 C s 184 -3.936730 7 C s
170 -3.494595 6 C dxy 217 -3.378040 8 C s
199 -3.285107 7 C dxy 68 -2.919814 3 O s
271 -2.773470 10 C s 159 2.720182 6 C s
450 2.421166 21 H s 230 -2.192060 8 C dyy
Vector 376 Occ=0.000000D+00 E= 4.269685D+00
MO Center= 1.7D+00, 9.1D-01, 3.4D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -3.043153 8 C s 126 3.016158 5 C s
244 3.001804 9 C py 184 -2.457162 7 C s
257 -2.401830 9 C dxy 156 2.163577 6 C px
215 2.153206 8 C py 155 -2.001306 6 C s
243 1.958413 9 C px 273 -1.960690 10 C py
Vector 377 Occ=0.000000D+00 E= 4.273550D+00
MO Center= -2.0D+00, 1.2D-01, 2.3D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 2.710618 10 C s 242 -2.397999 9 C s
39 2.144902 2 C s 409 1.912089 17 H s
68 -1.896413 3 O s 217 -1.788195 8 C s
10 -1.711208 1 C s 302 1.668555 11 C py
273 1.645245 10 C py 127 -1.625229 5 C px
Vector 378 Occ=0.000000D+00 E= 4.300824D+00
MO Center= 1.2D+00, 3.6D-01, 2.7D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 4.374828 10 C s 156 3.957678 6 C px
126 -3.610494 5 C s 185 3.505393 7 C px
155 3.342684 6 C s 184 -2.769327 7 C s
217 2.751966 8 C s 122 2.655246 5 C s
128 2.657221 5 C py 329 -2.472300 12 O s
Vector 379 Occ=0.000000D+00 E= 4.339594D+00
MO Center= 1.5D+00, 6.4D-01, 3.0D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 4.905908 8 C py 126 4.266932 5 C s
185 -4.045009 7 C px 243 3.941618 9 C px
300 -3.910424 11 C s 140 3.882391 5 C dxx
159 3.682006 6 C s 288 -3.583637 10 C dyy
217 -3.523168 8 C s 304 -3.488241 11 C s
Vector 380 Occ=0.000000D+00 E= 4.403514D+00
MO Center= 5.3D-01, -8.0D-02, 3.4D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 5.567343 5 C py 156 4.831049 6 C px
215 -4.664176 8 C py 185 4.526516 7 C px
213 4.433218 8 C s 242 -4.136109 9 C s
244 -3.799278 9 C py 273 3.715641 10 C py
272 -3.681557 10 C px 243 -3.278974 9 C px
Vector 381 Occ=0.000000D+00 E= 4.409962D+00
MO Center= -1.7D-01, -4.0D-01, 3.6D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 4.730419 10 C px 128 -3.796014 5 C py
185 -3.530839 7 C px 215 3.361378 8 C py
243 3.318629 9 C px 156 -3.238493 6 C px
409 -2.679985 17 H s 180 -2.267578 7 C s
126 -2.227480 5 C s 244 2.148359 9 C py
Vector 382 Occ=0.000000D+00 E= 4.444182D+00
MO Center= 1.4D+00, 4.1D-01, 3.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.191129 5 C s 217 -6.023840 8 C s
429 -5.998935 19 H s 128 -5.887825 5 C py
272 5.563581 10 C px 227 5.441333 8 C dxx
439 4.501257 20 H s 159 4.386192 6 C s
257 3.793085 9 C dxy 243 3.413757 9 C px
Vector 383 Occ=0.000000D+00 E= 4.576590D+00
MO Center= 1.2D+00, -3.0D-01, 1.6D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
439 4.949881 20 H s 170 4.789580 6 C dxy
199 3.940975 7 C dxy 300 3.537820 11 C s
184 3.184724 7 C s 259 -2.987888 9 C dyy
419 -2.967186 18 H s 409 2.657267 17 H s
217 -2.637710 8 C s 242 -2.383059 9 C s
Vector 384 Occ=0.000000D+00 E= 4.628604D+00
MO Center= 1.4D+00, 4.9D-01, 3.0D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.791624 5 C s 271 -10.074719 10 C s
242 8.386297 9 C s 213 -7.636656 8 C s
143 -7.495416 5 C dyy 286 -7.186219 10 C dxy
155 -6.924829 6 C s 151 6.589402 6 C s
209 6.329139 8 C s 122 -6.105826 5 C s
Vector 385 Occ=0.000000D+00 E= 4.690245D+00
MO Center= -3.0D+00, 7.6D-01, -1.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.558601 1 C s 43 -4.707486 2 C s
39 2.083742 2 C s 6 1.863794 1 C s
44 1.718381 2 C px 36 1.626116 2 C px
10 -1.568989 1 C s 7 1.547813 1 C px
24 1.462729 1 C dxx 53 -1.440952 2 C dxx
Vector 386 Occ=0.000000D+00 E= 4.729451D+00
MO Center= 2.3D+00, 8.2D-01, 3.2D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -4.485771 10 C s 184 4.351715 7 C s
242 3.873740 9 C s 155 -2.879902 6 C s
286 -2.864092 10 C dxy 217 2.603630 8 C s
131 2.495859 5 C px 126 2.427693 5 C s
429 -2.429890 19 H s 300 -2.056866 11 C s
Vector 387 Occ=0.000000D+00 E= 4.787849D+00
MO Center= 1.2D+00, 7.2D-01, 3.6D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.446659 6 C s 242 -3.574411 9 C s
170 -3.222462 6 C dxy 409 -3.093109 17 H s
257 2.599337 9 C dxy 272 2.048315 10 C px
127 -1.957459 5 C px 439 1.943708 20 H s
126 1.784060 5 C s 160 -1.738557 6 C px
Vector 388 Occ=0.000000D+00 E= 4.996816D+00
MO Center= 1.4D+00, 1.7D-01, 2.4D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.228309 5 C s 101 -1.920019 4 O s
271 1.892854 10 C s 14 -1.881098 1 C s
122 -1.731795 5 C s 304 1.733408 11 C s
300 1.698499 11 C s 429 1.663450 19 H s
239 -1.648078 9 C px 277 1.643615 10 C py
Vector 389 Occ=0.000000D+00 E= 5.045619D+00
MO Center= -3.2D+00, 4.9D-01, -1.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 1.167980 5 C py 8 -0.966704 1 C py
272 -0.969828 10 C px 271 0.954180 10 C s
393 -0.861212 15 H py 9 -0.849168 1 C pz
389 -0.833843 15 H s 155 -0.766314 6 C s
384 -0.751913 14 H pz 390 0.684770 15 H s
Vector 390 Occ=0.000000D+00 E= 5.079882D+00
MO Center= -9.0D-01, -2.1D+00, 1.2D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
357 1.425792 13 O pz 353 -1.144938 13 O pz
217 1.084395 8 C s 361 -1.055102 13 O pz
126 -0.822460 5 C s 188 0.770188 7 C s
304 -0.719815 11 C s 14 -0.676358 1 C s
273 0.640635 10 C py 365 0.642565 13 O pz
Vector 391 Occ=0.000000D+00 E= 5.107975D+00
MO Center= -2.3D-01, 5.0D-01, -3.1D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.688454 2 C s 14 -1.494851 1 C s
286 -1.294269 10 C dxy 126 1.118008 5 C s
124 1.081704 5 C py 182 1.050232 7 C py
184 0.981108 7 C s 180 -0.946508 7 C s
228 -0.924211 8 C dxy 201 -0.909510 7 C dyy
Vector 392 Occ=0.000000D+00 E= 5.118266D+00
MO Center= -1.4D+00, 1.0D+00, -3.3D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.132388 1 C s 43 -2.043050 2 C s
126 -1.373679 5 C s 44 1.135822 2 C px
188 -1.106037 7 C s 131 -1.095531 5 C px
39 1.036757 2 C s 124 0.996077 5 C py
160 0.906953 6 C px 153 0.874101 6 C py
Vector 393 Occ=0.000000D+00 E= 5.122123D+00
MO Center= 3.4D-01, -1.6D+00, -3.7D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.754000 5 C s 217 1.594942 8 C s
188 1.504035 7 C s 304 -1.492053 11 C s
160 -1.349986 6 C px 131 1.305979 5 C px
248 -1.303827 9 C py 328 -1.191030 12 O pz
14 1.047361 1 C s 324 0.956590 12 O pz
Vector 394 Occ=0.000000D+00 E= 5.132458D+00
MO Center= 1.8D+00, 3.3D-01, 2.0D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 1.845435 6 C px 300 1.611750 11 C s
248 1.530105 9 C py 151 -1.482259 6 C s
217 -1.484871 8 C s 188 -1.462485 7 C s
155 1.411342 6 C s 180 1.350070 7 C s
169 -1.281137 6 C dxx 170 1.280764 6 C dxy
Vector 395 Occ=0.000000D+00 E= 5.143170D+00
MO Center= -1.1D+00, 1.2D+00, -6.2D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 0.998138 4 O s 127 0.952239 5 C px
156 -0.941603 6 C px 66 0.899372 3 O py
67 0.877148 3 O pz 209 -0.872713 8 C s
184 0.850304 7 C s 101 0.805073 4 O s
141 -0.803678 5 C dxy 39 -0.764470 2 C s
Vector 396 Occ=0.000000D+00 E= 5.242840D+00
MO Center= 1.4D+00, 8.2D-01, 3.6D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 4.850987 8 C dxx 201 -4.099851 7 C dyy
257 3.766330 9 C dxy 429 -3.680203 19 H s
419 3.609216 18 H s 273 3.231318 10 C py
180 -2.871922 7 C s 209 2.866401 8 C s
170 -2.825614 6 C dxy 199 -2.680941 7 C dxy
Vector 397 Occ=0.000000D+00 E= 5.257379D+00
MO Center= 4.9D-01, 6.1D-01, 3.4D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 4.076401 5 C py 272 -3.899071 10 C px
199 3.245987 7 C dxy 155 -3.206967 6 C s
227 -2.876292 8 C dxx 101 2.523717 4 O s
170 2.470259 6 C dxy 429 2.401416 19 H s
188 2.369178 7 C s 304 -2.224796 11 C s
Vector 398 Occ=0.000000D+00 E= 5.341138D+00
MO Center= -4.1D-01, 8.0D-01, -4.5D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.446851 1 C s 217 3.070032 8 C s
101 2.873154 4 O s 43 -2.791458 2 C s
40 -2.401343 2 C px 159 -2.214910 6 C s
39 -2.039128 2 C s 44 1.960611 2 C px
141 1.810655 5 C dxy 228 1.656609 8 C dxy
Vector 399 Occ=0.000000D+00 E= 5.371429D+00
MO Center= -2.4D-01, 4.6D-01, -3.1D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.441491 1 C s 128 -3.406851 5 C py
43 -2.836639 2 C s 272 2.746485 10 C px
155 2.171235 6 C s 44 1.901647 2 C px
271 -1.739824 10 C s 141 -1.719738 5 C dxy
157 -1.700281 6 C py 228 -1.642264 8 C dxy
Vector 400 Occ=0.000000D+00 E= 5.431388D+00
MO Center= 8.2D-01, -1.7D+00, -1.9D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 3.592994 10 C dxy 273 -2.871244 10 C py
141 -2.731460 5 C dxy 124 -2.160586 5 C py
302 -1.864396 11 C py 358 -1.768311 13 O s
288 -1.679939 10 C dyy 128 -1.582463 5 C py
127 1.553543 5 C px 301 -1.529732 11 C px
Vector 401 Occ=0.000000D+00 E= 5.641552D+00
MO Center= -1.3D+00, 5.3D-01, 1.7D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
273 3.340623 10 C py 271 2.960898 10 C s
217 2.545280 8 C s 140 -2.500895 5 C dxx
170 -2.370817 6 C dxy 127 -2.340187 5 C px
300 2.267568 11 C s 39 2.239159 2 C s
128 2.193209 5 C py 43 -1.970492 2 C s
Vector 402 Occ=0.000000D+00 E= 5.772411D+00
MO Center= -6.5D-01, -2.0D+00, 1.3D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 3.530128 10 C s 126 -2.969048 5 C s
272 -2.327571 10 C px 285 -2.274745 10 C dxx
300 -1.901159 11 C s 362 1.826187 13 O s
329 -1.737176 12 O s 128 1.694180 5 C py
302 -1.655509 11 C py 143 1.627151 5 C dyy
Vector 403 Occ=0.000000D+00 E= 5.953093D+00
MO Center= -9.8D-01, 3.9D-01, 2.8D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.676364 6 C s 271 4.506939 10 C s
127 -4.203375 5 C px 242 -3.778674 9 C s
184 -3.072380 7 C s 126 -2.963079 5 C s
272 2.866168 10 C px 273 2.406209 10 C py
170 -2.250424 6 C dxy 213 2.067878 8 C s
Vector 404 Occ=0.000000D+00 E= 6.132302D+00
MO Center= -3.0D-01, -2.1D+00, 1.7D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 3.447156 10 C dxy 155 2.615343 6 C s
242 -2.020582 9 C s 257 1.932308 9 C dxy
143 1.864233 5 C dyy 298 -1.738601 11 C py
126 -1.619871 5 C s 128 -1.611742 5 C py
184 -1.574555 7 C s 272 1.469013 10 C px
Vector 405 Occ=0.000000D+00 E= 6.327489D+00
MO Center= -1.6D+00, 1.5D+00, -8.6D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 2.322077 2 C s 155 -2.304410 6 C s
38 -1.980646 2 C pz 39 -1.982234 2 C s
37 1.859713 2 C py 67 -1.581384 3 O pz
66 1.525996 3 O py 126 1.489324 5 C s
184 1.415244 7 C s 57 -1.385272 2 C dyz
Vector 406 Occ=0.000000D+00 E= 6.469402D+00
MO Center= 4.6D-01, -2.6D+00, -2.5D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 2.701397 9 C s 315 2.467093 11 C dxy
297 -2.175824 11 C px 285 1.907911 10 C dxx
298 1.834938 11 C py 317 -1.822153 11 C dyy
296 -1.606064 11 C s 238 -1.590567 9 C s
327 1.567550 12 O py 329 1.490548 12 O s
Vector 407 Occ=0.000000D+00 E= 6.824139D+00
MO Center= 6.1D-01, -2.7D+00, -3.7D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.317128 5 C s 339 -1.276153 12 O dxz
341 -1.003600 12 O dyz 368 -0.766606 13 O dxz
272 0.757453 10 C px 273 -0.751581 10 C py
345 0.638525 12 O dxz 155 -0.590949 6 C s
347 0.511109 12 O dyz 301 -0.447425 11 C px
Vector 408 Occ=0.000000D+00 E= 6.836689D+00
MO Center= -1.5D+00, 1.6D+00, -1.0D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 1.309760 3 O dxy 156 -1.286565 6 C px
78 1.120640 3 O dxz 97 1.025461 4 O s
128 -0.883691 5 C py 126 -0.707055 5 C s
83 -0.695101 3 O dxy 184 0.689623 7 C s
185 -0.625808 7 C px 143 -0.616428 5 C dyy
Vector 409 Occ=0.000000D+00 E= 6.902000D+00
MO Center= -1.5D+00, 1.6D+00, -1.1D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 1.416204 5 C px 101 1.289735 4 O s
97 1.212423 4 O s 155 -1.059713 6 C s
273 -1.019603 10 C py 39 -0.991675 2 C s
184 0.935659 7 C s 80 0.913517 3 O dyz
271 -0.861621 10 C s 76 -0.832642 3 O dxx
Vector 410 Occ=0.000000D+00 E= 6.915430D+00
MO Center= -5.5D-01, -2.3D+00, 1.0D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
370 1.528256 13 O dyz 217 1.304629 8 C s
272 -1.279284 10 C px 97 1.172645 4 O s
128 1.168548 5 C py 155 -1.155085 6 C s
242 1.015009 9 C s 376 -0.934711 13 O dyz
160 -0.786431 6 C px 159 -0.709300 6 C s
Vector 411 Occ=0.000000D+00 E= 6.947219D+00
MO Center= 8.7D-01, -2.7D+00, -4.8D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.512715 5 C s 301 -1.282708 11 C px
273 -1.244839 10 C py 358 -1.209744 13 O s
338 1.102933 12 O dxy 315 1.061000 11 C dxy
127 1.020069 5 C px 329 1.001616 12 O s
362 -0.952161 13 O s 271 -0.858648 10 C s
Vector 412 Occ=0.000000D+00 E= 7.019713D+00
MO Center= -1.3D+00, 5.5D-01, -4.6D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 1.755447 5 C py 155 -1.440116 6 C s
272 -1.371924 10 C px 271 1.310581 10 C s
141 -1.008906 5 C dxy 242 0.928110 9 C s
170 -0.803206 6 C dxy 273 0.790229 10 C py
107 0.783633 4 O dxz 368 0.643033 13 O dxz
Vector 413 Occ=0.000000D+00 E= 7.027699D+00
MO Center= -6.7D-01, -1.6D+00, -1.2D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 1.312146 13 O dxz 155 1.152596 6 C s
374 -0.935006 13 O dxz 170 0.850380 6 C dxy
271 -0.853819 10 C s 128 -0.792623 5 C py
43 0.679086 2 C s 286 -0.639013 10 C dxy
339 -0.593370 12 O dxz 141 0.562919 5 C dxy
Vector 414 Occ=0.000000D+00 E= 7.069513D+00
MO Center= -1.2D+00, 4.9D-01, 7.2D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.756559 4 O s 217 1.466081 8 C s
155 -1.354981 6 C s 109 1.322063 4 O dyz
122 -1.137420 5 C s 126 1.127223 5 C s
115 -0.997707 4 O dyz 140 -0.982305 5 C dxx
143 -0.838710 5 C dyy 160 -0.841148 6 C px
Vector 415 Occ=0.000000D+00 E= 7.122294D+00
MO Center= -1.1D-01, -1.4D+00, -2.1D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 1.065387 11 C dxy 126 0.877250 5 C s
341 -0.831357 12 O dyz 286 0.786960 10 C dxy
170 -0.674676 6 C dxy 347 0.671790 12 O dyz
339 0.637365 12 O dxz 43 -0.603244 2 C s
128 -0.557615 5 C py 287 0.517783 10 C dxz
Vector 416 Occ=0.000000D+00 E= 7.132315D+00
MO Center= -5.2D-01, -7.8D-01, -2.6D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 1.185703 10 C dxy 170 -1.036338 6 C dxy
257 0.844033 9 C dxy 341 0.837924 12 O dyz
143 0.736903 5 C dyy 199 -0.674206 7 C dxy
107 0.651336 4 O dxz 347 -0.630664 12 O dyz
409 -0.625630 17 H s 140 -0.581928 5 C dxx
Vector 417 Occ=0.000000D+00 E= 7.198947D+00
MO Center= -1.1D+00, 4.9D-02, 1.6D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 1.273039 5 C dxy 286 1.230949 10 C dxy
107 -1.135240 4 O dxz 106 -1.025418 4 O dxy
113 0.979165 4 O dxz 257 0.941541 9 C dxy
97 0.925983 4 O s 112 0.909289 4 O dxy
155 0.819882 6 C s 315 0.810978 11 C dxy
Vector 418 Occ=0.000000D+00 E= 7.280696D+00
MO Center= -4.1D-01, -2.0D+00, -9.9D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 4.612989 13 O s 329 -3.007502 12 O s
301 2.977810 11 C px 272 -2.140421 10 C px
126 -2.077567 5 C s 333 -1.550297 12 O s
68 1.487383 3 O s 302 -1.476425 11 C py
362 1.420803 13 O s 242 1.411604 9 C s
Vector 419 Occ=0.000000D+00 E= 7.295607D+00
MO Center= -1.4D+00, 1.0D+00, -7.8D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.411819 3 O s 39 2.019281 2 C s
42 1.984649 2 C pz 101 -1.925829 4 O s
41 -1.846499 2 C py 56 -1.431592 2 C dyy
58 -1.354131 2 C dzz 300 1.309597 11 C s
69 -1.239000 3 O px 71 1.203188 3 O pz
Vector 420 Occ=0.000000D+00 E= 7.329568D+00
MO Center= 1.3D-01, -1.6D+00, -4.9D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.689188 3 O s 329 2.398246 12 O s
317 -2.168491 11 C dyy 286 1.933350 10 C dxy
97 1.728020 4 O s 242 1.605836 9 C s
271 -1.393148 10 C s 155 -1.269339 6 C s
330 -1.271587 12 O px 257 1.207923 9 C dxy
Vector 421 Occ=0.000000D+00 E= 7.367737D+00
MO Center= -7.2D-01, -1.5D-01, -5.7D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.998559 3 O s 97 2.755216 4 O s
53 -1.913991 2 C dxx 358 1.700716 13 O s
10 -1.663474 1 C s 39 1.322333 2 C s
35 -1.296038 2 C s 71 1.132702 3 O pz
86 -1.137727 3 O dyz 70 -1.081045 3 O py
Vector 422 Occ=0.000000D+00 E= 7.390707D+00
MO Center= -1.2D-01, -1.9D+00, -2.3D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 4.370308 13 O s 329 3.856572 12 O s
314 -2.521993 11 C dxx 126 2.438974 5 C s
68 -2.082641 3 O s 242 2.006262 9 C s
296 -1.909019 11 C s 317 -1.774629 11 C dyy
331 1.710577 12 O py 273 -1.662600 10 C py
Vector 423 Occ=0.000000D+00 E= 7.468487D+00
MO Center= -1.1D+00, -4.4D-01, 1.6D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.032276 5 C s 14 -2.061712 1 C s
97 2.036874 4 O s 271 -1.834884 10 C s
155 -1.756930 6 C s 43 1.710844 2 C s
329 1.620449 12 O s 213 -1.567728 8 C s
304 1.462147 11 C s 35 -1.333277 2 C s
Vector 424 Occ=0.000000D+00 E= 7.492781D+00
MO Center= -9.1D-01, -1.0D+00, 1.1D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 2.192408 12 O s 217 1.961997 8 C s
300 1.837753 11 C s 159 -1.795063 6 C s
141 1.716732 5 C dxy 43 -1.693533 2 C s
126 1.673995 5 C s 14 1.552923 1 C s
304 1.522318 11 C s 314 -1.499924 11 C dxx
Vector 425 Occ=0.000000D+00 E= 7.582526D+00
MO Center= -1.0D+00, -5.8D-01, 2.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.914835 4 O s 155 -2.514803 6 C s
127 2.461074 5 C px 98 2.335163 4 O px
122 -1.982235 5 C s 242 1.593661 9 C s
271 -1.571041 10 C s 272 -1.431316 10 C px
143 -1.273031 5 C dyy 140 -1.266354 5 C dxx
Vector 426 Occ=0.000000D+00 E= 7.650667D+00
MO Center= -9.0D-01, -1.2D+00, 2.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
273 -2.370037 10 C py 97 2.264069 4 O s
127 2.072787 5 C px 358 2.022178 13 O s
98 1.877461 4 O px 449 -1.873469 21 H s
126 1.718552 5 C s 140 -1.711937 5 C dxx
122 -1.601001 5 C s 373 -1.414986 13 O dxy
Vector 427 Occ=0.000000D+00 E= 8.613577D+00
MO Center= 1.8D+00, 7.1D-01, 3.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 3.550185 8 C s 126 3.441456 5 C s
180 3.326242 7 C s 238 3.066278 9 C s
151 3.037082 6 C s 14 2.786021 1 C s
184 2.586650 7 C s 267 2.475674 10 C s
43 -2.457595 2 C s 242 2.089716 9 C s
Vector 428 Occ=0.000000D+00 E= 8.742610D+00
MO Center= 1.5D+00, 4.6D-01, 2.9D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 -3.756692 9 C s 151 3.695899 6 C s
267 -3.580194 10 C s 180 3.038154 7 C s
271 -2.690691 10 C s 184 2.627371 7 C s
155 2.467325 6 C s 242 -2.269624 9 C s
284 1.681131 10 C dzz 255 1.657661 9 C dzz
Vector 429 Occ=0.000000D+00 E= 8.752166D+00
MO Center= 1.2D+00, 5.1D-01, 3.2D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.104788 5 C s 122 3.650494 5 C s
209 -3.523070 8 C s 213 -3.088614 8 C s
267 2.991626 10 C s 151 2.455510 6 C s
140 -2.432067 5 C dxx 134 -2.036563 5 C dxx
139 -2.043720 5 C dzz 137 -2.007294 5 C dyy
Vector 430 Occ=0.000000D+00 E= 8.823584D+00
MO Center= -3.1D+00, 8.4D-01, -2.1D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.110722 1 C s 6 5.979173 1 C s
39 4.136489 2 C s 14 3.520144 1 C s
43 -3.334732 2 C s 18 -2.826494 1 C dxx
21 -2.824670 1 C dyy 23 -2.823014 1 C dzz
35 2.700165 2 C s 27 -2.183288 1 C dyy
Vector 431 Occ=0.000000D+00 E= 8.898008D+00
MO Center= -1.3D+00, -4.9D-02, -2.7D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.764480 2 C s 10 -4.627840 1 C s
300 -4.375661 11 C s 35 3.834276 2 C s
296 -3.418286 11 C s 50 -2.203829 2 C dyy
52 -2.207415 2 C dzz 56 -2.194641 2 C dyy
58 -2.202049 2 C dzz 47 -2.150968 2 C dxx
Vector 432 Occ=0.000000D+00 E= 8.906065D+00
MO Center= -5.6D-01, -8.1D-01, -1.9D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 6.543410 11 C s 39 6.020127 2 C s
296 4.365768 11 C s 10 -3.625897 1 C s
35 2.756312 2 C s 304 2.593283 11 C s
308 -2.369043 11 C dxx 311 -2.372055 11 C dyy
313 -2.361642 11 C dzz 314 -2.349911 11 C dxx
Vector 433 Occ=0.000000D+00 E= 8.977096D+00
MO Center= 1.5D+00, 6.9D-01, 3.4D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.811871 7 C s 271 5.345476 10 C s
155 -4.598005 6 C s 242 -4.194814 9 C s
188 -3.536006 7 C s 304 3.464600 11 C s
180 3.335014 7 C s 151 -2.725325 6 C s
267 2.674660 10 C s 300 -2.587461 11 C s
Vector 434 Occ=0.000000D+00 E= 8.994509D+00
MO Center= 1.6D+00, 4.9D-01, 2.9D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.127617 5 C s 213 5.636119 8 C s
155 -4.386958 6 C s 217 -4.331901 8 C s
159 3.652772 6 C s 242 -3.355501 9 C s
209 3.277882 8 C s 271 -2.692485 10 C s
122 2.525745 5 C s 140 -2.362229 5 C dxx
Vector 435 Occ=0.000000D+00 E= 9.105331D+00
MO Center= 1.5D+00, 3.7D-01, 2.8D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.158741 5 C s 271 -8.158385 10 C s
242 7.004955 9 C s 155 -6.598711 6 C s
213 -6.256472 8 C s 184 6.008743 7 C s
300 2.929084 11 C s 238 2.344014 9 C s
209 -2.148587 8 C s 217 2.070464 8 C s
Vector 436 Occ=0.000000D+00 E= 1.773314D+01
MO Center= -1.3D-01, -2.4D+00, -1.6D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
354 5.849504 13 O s 325 4.978181 12 O s
358 4.335383 13 O s 329 3.911916 12 O s
217 2.876903 8 C s 366 -2.483391 13 O dxx
369 -2.485676 13 O dyy 371 -2.494720 13 O dzz
337 -2.106163 12 O dxx 340 -2.110955 12 O dyy
Vector 437 Occ=0.000000D+00 E= 1.785828D+01
MO Center= -1.5D+00, 1.6D+00, -1.1D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 7.203147 3 O s 68 6.821660 3 O s
76 -3.152725 3 O dxx 79 -3.157661 3 O dyy
81 -3.158133 3 O dzz 82 -2.704889 3 O dxx
217 -2.712983 8 C s 85 -2.659632 3 O dyy
87 -2.654221 3 O dzz 72 -2.446351 3 O s
Vector 438 Occ=0.000000D+00 E= 1.798168D+01
MO Center= 1.1D-01, -2.3D+00, -2.1D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 6.107330 12 O s 325 5.440959 12 O s
358 -4.883420 13 O s 354 -4.368629 13 O s
126 2.830839 5 C s 337 -2.431222 12 O dxx
340 -2.439454 12 O dyy 342 -2.436225 12 O dzz
97 2.338147 4 O s 93 2.152203 4 O s
Vector 439 Occ=0.000000D+00 E= 1.801764D+01
MO Center= -1.1D+00, 8.5D-02, 3.3D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.589370 4 O s 93 6.772932 4 O s
108 -3.094749 4 O dyy 105 -3.072258 4 O dxx
110 -3.086175 4 O dzz 111 -2.898335 4 O dxx
116 -2.808396 4 O dzz 114 -2.793358 4 O dyy
127 2.395575 5 C px 68 -2.321665 3 O s
Vector 440 Occ=0.000000D+00 E= 3.482712D+01
MO Center= 1.8D+00, 6.3D-01, 3.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.077796 5 C s 242 3.269182 9 C s
14 3.217799 1 C s 209 3.227836 8 C s
184 3.150443 7 C s 151 2.859919 6 C s
238 2.710938 9 C s 180 2.684791 7 C s
43 -2.510926 2 C s 267 2.170204 10 C s
Vector 441 Occ=0.000000D+00 E= 3.535086D+01
MO Center= -3.1D+00, 8.1D-01, -1.6D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.635064 1 C s 6 5.635190 1 C s
14 4.436488 1 C s 43 -4.210349 2 C s
2 -4.153615 1 C s 39 3.956124 2 C s
18 -2.542373 1 C dxx 21 -2.531536 1 C dyy
23 -2.529574 1 C dzz 24 -2.484646 1 C dxx
Vector 442 Occ=0.000000D+00 E= 3.582658D+01
MO Center= 1.5D+00, 9.0D-02, 2.2D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 7.030684 11 C s 184 -5.787420 7 C s
242 4.327147 9 C s 271 -4.262805 10 C s
180 -3.999176 7 C s 176 3.120561 7 C s
296 2.827840 11 C s 43 2.712180 2 C s
292 -2.715237 11 C s 14 -2.555805 1 C s
Vector 443 Occ=0.000000D+00 E= 3.588927D+01
MO Center= -2.0D+00, 1.0D+00, -3.2D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.622269 2 C s 10 -5.944285 1 C s
35 4.230465 2 C s 31 -4.171411 2 C s
53 -3.368195 2 C dxx 56 -3.308233 2 C dyy
58 -3.241540 2 C dzz 50 -2.565922 2 C dyy
52 -2.565766 2 C dzz 47 -2.529959 2 C dxx
Vector 444 Occ=0.000000D+00 E= 3.596676D+01
MO Center= 1.7D+00, 9.7D-01, 3.8D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.164803 6 C s 213 -5.379947 8 C s
217 4.826720 8 C s 242 4.506504 9 C s
151 3.621044 6 C s 209 -3.260185 8 C s
147 -3.142914 6 C s 160 -2.831204 6 C px
172 -2.726875 6 C dyy 205 2.687300 8 C s
Vector 445 Occ=0.000000D+00 E= 3.614962D+01
MO Center= 1.3D+00, -4.7D-01, 1.1D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.732289 8 C s 304 -5.334585 11 C s
188 4.790292 7 C s 184 -4.136385 7 C s
267 -3.940378 10 C s 271 -3.872568 10 C s
300 -3.745806 11 C s 296 -3.556494 11 C s
209 3.155491 8 C s 159 3.043086 6 C s
Vector 446 Occ=0.000000D+00 E= 3.630339D+01
MO Center= 1.2D+00, -4.7D-01, 1.2D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 5.027995 10 C s 300 -4.620916 11 C s
238 4.530611 9 C s 126 -4.217607 5 C s
151 -3.432727 6 C s 234 -2.808704 9 C s
285 -2.377770 10 C dxx 127 -2.311507 5 C px
217 2.297037 8 C s 292 2.265790 11 C s
Vector 447 Occ=0.000000D+00 E= 3.639375D+01
MO Center= 7.2D-01, 2.5D-01, 2.6D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.856791 5 C s 122 3.698407 5 C s
242 -3.264013 9 C s 267 3.212234 10 C s
180 -3.111596 7 C s 118 -3.074122 5 C s
140 -2.987657 5 C dxx 217 -2.733262 8 C s
184 -2.612321 7 C s 300 -2.618821 11 C s
Vector 448 Occ=0.000000D+00 E= 3.686545D+01
MO Center= 9.4D-01, 3.9D-01, 3.0D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.043102 5 C s 271 -5.773153 10 C s
155 -4.456386 6 C s 122 4.086521 5 C s
242 3.932915 9 C s 300 3.623136 11 C s
118 -3.069858 5 C s 151 -2.964467 6 C s
209 -2.974471 8 C s 238 2.953793 9 C s
Vector 449 Occ=0.000000D+00 E= 6.722942D+01
MO Center= 1.2D-01, -2.4D+00, -2.9D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 4.685393 12 O s 325 3.916837 12 O s
354 3.401789 13 O s 358 3.296167 13 O s
321 -3.190124 12 O s 217 2.846230 8 C s
350 -2.716877 13 O s 159 -2.080377 6 C s
320 1.996745 12 O s 343 -1.826964 12 O dxx
Vector 450 Occ=0.000000D+00 E= 6.768981D+01
MO Center= -1.5D+00, 1.5D+00, -1.1D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.271130 3 O s 64 4.992566 3 O s
60 -4.212818 3 O s 217 -2.656261 8 C s
59 2.620118 3 O s 82 -2.528472 3 O dxx
85 -2.493236 3 O dyy 87 -2.490792 3 O dzz
72 -2.477313 3 O s 76 -2.294254 3 O dxx
Vector 451 Occ=0.000000D+00 E= 6.810427D+01
MO Center= -4.3D-02, -2.6D+00, -1.5D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 -6.030137 13 O s 329 5.914342 12 O s
354 -3.805849 13 O s 325 3.344025 12 O s
350 3.277620 13 O s 321 -2.922517 12 O s
126 2.681617 5 C s 272 2.261662 10 C px
377 2.057458 13 O dzz 349 -2.027815 13 O s
Vector 452 Occ=0.000000D+00 E= 6.898313D+01
MO Center= -1.2D+00, 3.4D-01, 4.7D-01, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.813794 4 O s 93 5.082107 4 O s
89 -4.476860 4 O s 127 3.177134 5 C px
217 -3.174248 8 C s 111 -3.052806 4 O dxx
116 -2.952625 4 O dzz 114 -2.923254 4 O dyy
88 2.742782 4 O s 108 -2.496409 4 O dyy
center of mass
--------------
x = 0.03178544 y = -0.05043293 z = -0.00955002
moments of inertia (a.u.)
------------------
1821.093350422460 267.688276862589 -217.687342194299
267.688276862589 2325.187388786823 -38.356643289331
-217.687342194299 -38.356643289331 3821.943715329104
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -47.000000 -47.000000 94.000000
1 1 0 0 -0.654518 -0.263184 -0.263184 -0.128149
1 0 1 0 1.578307 0.619607 0.619607 0.339094
1 0 0 1 0.863801 0.065655 0.065655 0.732491
2 2 0 0 -42.564583 -629.881163 -629.881163 1217.197744
2 1 1 0 3.091721 68.241127 68.241127 -133.390534
2 1 0 1 -0.349042 -57.369027 -57.369027 114.389011
2 0 2 0 -65.401364 -466.944276 -466.944276 868.487187
2 0 1 1 1.753710 -11.767861 -11.767861 25.289432
2 0 0 2 -58.152778 -72.173879 -72.173879 86.194980
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 21
No. of electrons : 94
Alpha electrons : 47
Beta electrons : 47
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: 457
number of shells: 191
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-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.
--- ---------- --------- --------- ---------
C 0.70 49 20.0 434
O 0.60 49 18.0 434
H 0.35 45 21.0 434
Grid pruning is: on
Number of quadrature shells: 997
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=pbe0 formula=C9H8O4 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -6.545411 1.439138 -0.283546 0.000144 0.000183 -0.000121
2 C -3.830600 2.051197 -0.747195 0.000087 -0.000121 0.000100
3 O -3.007350 3.496515 -2.260459 -0.000058 -0.000039 0.000021
4 O -2.320465 0.656053 0.861822 -0.000119 0.000160 -0.000033
5 C 0.297608 0.880423 0.672725 -0.000147 -0.000036 -0.000035
6 C 1.421180 3.207003 1.072248 0.000049 0.000096 0.000027
7 C 4.027486 3.407733 0.990217 -0.000011 0.000094 0.000015
8 C 5.499599 1.288516 0.511858 0.000078 -0.000040 0.000006
9 C 4.351614 -1.023357 0.124307 0.000155 0.000011 0.000056
10 C 1.730069 -1.281446 0.203043 0.000121 -0.000107 -0.000045
11 C 0.716847 -3.898807 -0.217480 0.000095 -0.000071 -0.000088
12 O 2.042000 -5.591181 -0.934375 -0.000091 0.000084 -0.000024
13 O -1.731443 -4.304885 0.277434 -0.000037 -0.000016 0.000115
14 H -6.990915 1.613970 1.719868 -0.000049 -0.000056 0.000012
15 H -6.917838 -0.513799 -0.836107 -0.000048 -0.000024 0.000041
16 H -7.722312 2.699086 -1.395218 -0.000004 -0.000048 0.000013
17 H 0.251497 4.843341 1.425444 -0.000014 -0.000022 -0.000006
18 H 4.906160 5.229047 1.300324 -0.000021 -0.000024 0.000001
19 H 7.537657 1.442348 0.446508 -0.000038 0.000002 0.000004
20 H 5.442660 -2.710516 -0.253532 -0.000078 -0.000009 -0.000005
21 H -2.507344 -2.738807 0.812761 -0.000016 -0.000018 -0.000052
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.07 | 104.88 |
----------------------------------------
| WALL | 0.07 | 105.06 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 6 -648.17880601 -9.7D-07 0.00014 0.00004 0.00413 0.01475 5314.4
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 1.49297 -0.00006
2 Stretch 1 14 1.08999 0.00002
3 Stretch 1 15 1.09195 0.00002
4 Stretch 1 16 1.08557 -0.00004
5 Stretch 2 3 1.18996 -0.00006
6 Stretch 2 4 1.38153 -0.00014
7 Stretch 4 5 1.39410 0.00005
8 Stretch 5 6 1.38347 0.00008
9 Stretch 5 10 1.39468 0.00014
10 Stretch 6 7 1.38396 0.00002
11 Stretch 6 17 1.08068 -0.00001
12 Stretch 7 8 1.38873 0.00010
13 Stretch 7 18 1.08261 -0.00003
14 Stretch 8 9 1.38123 0.00004
15 Stretch 8 19 1.08211 -0.00004
16 Stretch 9 10 1.39459 0.00006
17 Stretch 9 20 1.08186 -0.00003
18 Stretch 10 11 1.50179 0.00004
19 Stretch 11 12 1.19904 -0.00011
20 Stretch 11 13 1.33914 0.00007
21 Stretch 13 21 0.96728 -0.00002
22 Bend 1 2 3 127.03541 -0.00005
23 Bend 1 2 4 109.83946 0.00004
24 Bend 2 1 14 110.45977 0.00003
25 Bend 2 1 15 109.57156 0.00003
26 Bend 2 1 16 109.25331 0.00002
27 Bend 2 4 5 119.01811 -0.00002
28 Bend 3 2 4 123.12399 0.00000
29 Bend 4 5 6 119.46646 -0.00003
30 Bend 4 5 10 118.88554 0.00006
31 Bend 5 6 7 119.45864 0.00001
32 Bend 5 6 17 119.56022 -0.00002
33 Bend 5 10 9 117.75225 -0.00001
34 Bend 5 10 11 126.07649 -0.00002
35 Bend 6 5 10 121.57527 -0.00003
36 Bend 6 7 8 120.18262 0.00001
37 Bend 6 7 18 119.44521 -0.00001
38 Bend 7 6 17 120.97841 0.00001
39 Bend 7 8 9 119.70944 0.00001
40 Bend 7 8 19 120.27505 -0.00001
41 Bend 8 7 18 120.37215 -0.00000
42 Bend 8 9 10 121.31959 0.00000
43 Bend 8 9 20 121.57883 0.00004
44 Bend 9 8 19 120.01535 -0.00000
45 Bend 9 10 11 116.17026 0.00002
46 Bend 10 9 20 117.10158 -0.00004
47 Bend 10 11 12 121.79798 0.00001
48 Bend 10 11 13 117.67301 0.00001
49 Bend 11 13 21 109.29698 0.00002
50 Bend 12 11 13 120.51980 -0.00002
51 Bend 14 1 15 107.56253 -0.00005
52 Bend 14 1 16 110.53968 -0.00001
53 Bend 15 1 16 109.42795 -0.00002
54 Torsion 1 2 4 5 177.70702 0.00001
55 Torsion 2 4 5 6 60.80203 0.00003
56 Torsion 2 4 5 10 -122.24973 0.00003
57 Torsion 3 2 1 14 -128.79843 -0.00001
58 Torsion 3 2 1 15 112.87787 0.00001
59 Torsion 3 2 1 16 -6.99710 0.00000
60 Torsion 3 2 4 5 -1.92804 0.00001
61 Torsion 4 2 1 14 51.58445 -0.00001
62 Torsion 4 2 1 15 -66.73925 0.00001
63 Torsion 4 2 1 16 173.38578 0.00001
64 Torsion 4 5 6 7 177.27716 -0.00000
65 Torsion 4 5 6 17 -3.31714 0.00000
66 Torsion 4 5 10 9 -177.45513 0.00001
67 Torsion 4 5 10 11 2.16498 0.00000
68 Torsion 5 6 7 8 -0.03500 0.00000
69 Torsion 5 6 7 18 179.91508 0.00000
70 Torsion 5 10 9 8 0.36964 -0.00000
71 Torsion 5 10 9 20 -179.61073 -0.00000
72 Torsion 5 10 11 12 170.06298 -0.00002
73 Torsion 5 10 11 13 -11.03624 -0.00003
74 Torsion 6 5 10 9 -0.57391 0.00001
75 Torsion 6 5 10 11 179.04620 0.00001
76 Torsion 6 7 8 9 -0.16301 0.00000
77 Torsion 6 7 8 19 179.98098 -0.00000
78 Torsion 7 6 5 10 0.41366 -0.00001
79 Torsion 7 8 9 10 -0.01024 -0.00000
80 Torsion 7 8 9 20 179.96924 -0.00001
81 Torsion 8 7 6 17 -179.43205 -0.00000
82 Torsion 8 9 10 11 -179.28826 -0.00000
83 Torsion 9 8 7 18 179.88738 0.00000
84 Torsion 9 10 11 12 -10.31161 -0.00002
85 Torsion 9 10 11 13 168.58917 -0.00003
86 Torsion 10 5 6 17 179.81936 -0.00001
87 Torsion 10 9 8 19 179.84615 0.00000
88 Torsion 10 11 13 21 1.69794 0.00002
89 Torsion 11 10 9 20 0.73138 0.00000
90 Torsion 12 11 13 21 -179.38655 0.00002
91 Torsion 17 6 7 18 0.51803 0.00000
92 Torsion 18 7 8 19 0.03137 -0.00000
93 Torsion 19 8 9 20 -0.17437 -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=pbe0 formula=C9H8O4 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 : 21
No. of electrons : 94
Alpha electrons : 47
Beta electrons : 47
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: 457
number of shells: 191
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-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.
--- ---------- --------- --------- ---------
C 0.70 49 20.0 434
O 0.60 49 18.0 434
H 0.35 45 21.0 434
Grid pruning is: on
Number of quadrature shells: 997
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 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.64348E-07
Largest S eigenvalue : 7.84033E-06
!! The overlap matrix has 5 vectors deemed linearly dependent with
eigenvalues:
4.64D-07 1.33D-06 3.51D-06 5.67D-06 7.84D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe0 formula=C9H8O4 charge=0 mult=1
Time after variat. SCF: 5321.4
Time prior to 1st pass: 5321.5
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.08 62083302
Stack Space remaining (MW): 62.26 62256188
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -648.1787577867 -1.43D+03 5.30D-05 2.68D-04 5381.4
d= 0,ls=0.0,diis 2 -648.1788063716 -4.86D-05 7.16D-06 5.04D-06 5439.4
d= 0,ls=0.0,diis 3 -648.1788070876 -7.16D-07 3.00D-06 2.01D-06 5497.1
Total DFT energy = -648.178807087598
One electron energy = -2430.809472097859
Coulomb energy = 1088.195353537175
Exchange-Corr. energy = -85.539794565115
Nuclear repulsion energy = 779.975106038201
Numeric. integr. density = 93.999994296694
Total iterative time = 175.6s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.930187D+01
MO Center= -1.2D+00, 3.5D-01, 4.6D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.552835 4 O s 89 0.464187 4 O s
97 0.040679 4 O s
Vector 2 Occ=2.000000D+00 E=-1.925368D+01
MO Center= -9.2D-01, -2.3D+00, 1.5D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
349 0.552776 13 O s 350 0.464452 13 O s
358 0.031738 13 O s
Vector 3 Occ=2.000000D+00 E=-1.923236D+01
MO Center= -1.6D+00, 1.9D+00, -1.2D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.552749 3 O s 60 0.464517 3 O s
68 0.034403 3 O s
Vector 4 Occ=2.000000D+00 E=-1.919342D+01
MO Center= 1.1D+00, -3.0D+00, -4.9D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
320 0.552751 12 O s 321 0.464529 12 O s
329 0.034664 12 O s
Vector 5 Occ=2.000000D+00 E=-1.039227D+01
MO Center= -2.0D+00, 1.1D+00, -3.9D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565175 2 C s 31 0.455137 2 C s
39 0.078507 2 C s
Vector 6 Occ=2.000000D+00 E=-1.036358D+01
MO Center= 3.8D-01, -2.1D+00, -1.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
291 0.565209 11 C s 292 0.455026 11 C s
300 0.054852 11 C s 296 0.026045 11 C s
Vector 7 Occ=2.000000D+00 E=-1.032510D+01
MO Center= 1.6D-01, 4.7D-01, 3.6D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.565221 5 C s 118 0.454650 5 C s
126 0.047269 5 C s 122 0.029959 5 C s
Vector 8 Occ=2.000000D+00 E=-1.026790D+01
MO Center= 9.2D-01, -6.8D-01, 1.1D-01, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 0.565026 10 C s 263 0.454574 10 C s
271 0.036988 10 C s 267 0.032198 10 C s
Vector 9 Occ=2.000000D+00 E=-1.026002D+01
MO Center= -3.5D+00, 7.6D-01, -1.5D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565091 1 C s 2 0.455008 1 C s
10 0.055580 1 C s 14 0.031774 1 C s
6 0.027890 1 C s 43 -0.027579 2 C s
Vector 10 Occ=2.000000D+00 E=-1.025741D+01
MO Center= 2.1D+00, 1.8D+00, 5.2D-01, r^2= 8.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.556833 7 C s 176 0.448231 7 C s
146 0.093673 6 C s 147 0.075437 6 C s
184 0.041131 7 C s 180 0.031103 7 C s
Vector 11 Occ=2.000000D+00 E=-1.025540D+01
MO Center= 7.9D-01, 1.7D+00, 5.6D-01, r^2= 8.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.557260 6 C s 147 0.448446 6 C s
175 -0.093649 7 C s 176 -0.075337 7 C s
151 0.034011 6 C s 155 0.033536 6 C s
Vector 12 Occ=2.000000D+00 E=-1.025228D+01
MO Center= 2.3D+00, -5.3D-01, 6.9D-02, r^2= 5.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 0.561593 9 C s 234 0.451959 9 C s
204 0.061641 8 C s 205 0.049681 8 C s
238 0.033224 9 C s 242 0.031502 9 C s
Vector 13 Occ=2.000000D+00 E=-1.024919D+01
MO Center= 2.9D+00, 6.7D-01, 2.7D-01, r^2= 5.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 0.561279 8 C s 205 0.451767 8 C s
233 -0.061863 9 C s 234 -0.049717 9 C s
213 0.039432 8 C s 209 0.032722 8 C s
Vector 14 Occ=2.000000D+00 E=-1.182930D+00
MO Center= -1.3D+00, 7.2D-01, -3.3D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.418360 4 O s 97 0.255116 4 O s
64 0.230211 3 O s 35 0.196996 2 C s
68 0.147466 3 O s 89 -0.140034 4 O s
122 0.093289 5 C s 88 -0.090689 4 O s
31 -0.086168 2 C s 39 0.085046 2 C s
Vector 15 Occ=2.000000D+00 E=-1.141421D+00
MO Center= -2.7D-01, -2.1D+00, -5.0D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
354 0.407100 13 O s 325 0.242747 12 O s
358 0.241569 13 O s 296 0.221967 11 C s
350 -0.136543 13 O s 329 0.128646 12 O s
292 -0.095619 11 C s 349 -0.088531 13 O s
321 -0.082480 12 O s 64 -0.080943 3 O s
Vector 16 Occ=2.000000D+00 E=-1.097830D+00
MO Center= -1.5D+00, 1.2D+00, -5.5D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.416193 3 O s 93 -0.297937 4 O s
68 0.248533 3 O s 97 -0.197499 4 O s
60 -0.142102 3 O s 35 0.126068 2 C s
89 0.099431 4 O s 38 -0.093148 2 C pz
59 -0.092282 3 O s 37 0.087729 2 C py
Vector 17 Occ=2.000000D+00 E=-1.055966D+00
MO Center= 3.2D-01, -2.5D+00, -2.0D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 0.408684 12 O s 354 -0.315777 13 O s
329 0.281624 12 O s 358 -0.194046 13 O s
321 -0.140323 12 O s 297 0.112077 11 C px
350 0.105676 13 O s 296 0.098155 11 C s
320 -0.091038 12 O s 293 0.089432 11 C px
Vector 18 Occ=2.000000D+00 E=-9.176444D-01
MO Center= 1.3D+00, 4.9D-01, 2.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.215185 10 C s 122 0.213432 5 C s
238 0.200462 9 C s 151 0.196590 6 C s
180 0.197297 7 C s 209 0.182944 8 C s
93 -0.080415 4 O s 263 -0.080481 10 C s
271 0.078230 10 C s 118 -0.077468 5 C s
Vector 19 Occ=2.000000D+00 E=-8.320118D-01
MO Center= -9.6D-01, 7.0D-01, 7.8D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.270951 1 C s 35 0.201415 2 C s
209 0.181090 8 C s 122 -0.167412 5 C s
180 0.149313 7 C s 94 -0.126210 4 O px
68 -0.106951 3 O s 238 0.104716 9 C s
64 -0.104191 3 O s 2 -0.098513 1 C s
Vector 20 Occ=2.000000D+00 E=-8.128205D-01
MO Center= 1.1D+00, 3.5D-01, 2.6D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.278433 10 C s 151 -0.246203 6 C s
180 -0.223677 7 C s 238 0.200408 9 C s
263 -0.102123 10 C s 124 -0.088985 5 C py
147 0.088810 6 C s 6 0.086816 1 C s
296 0.085739 11 C s 176 0.084773 7 C s
Vector 21 Occ=2.000000D+00 E=-7.857166D-01
MO Center= -2.8D-01, 6.7D-01, 1.1D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.268181 1 C s 209 -0.233216 8 C s
122 0.191060 5 C s 151 0.173236 6 C s
238 -0.157483 9 C s 93 -0.111493 4 O s
2 -0.099397 1 C s 36 -0.090937 2 C px
205 0.085531 8 C s 10 0.080362 1 C s
Vector 22 Occ=2.000000D+00 E=-6.974775D-01
MO Center= -3.6D-01, 3.6D-01, 1.7D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.187950 4 O px 209 0.184183 8 C s
6 0.157699 1 C s 98 0.145854 4 O px
35 -0.143226 2 C s 296 -0.126449 11 C s
90 0.125295 4 O px 151 -0.122248 6 C s
267 -0.119014 10 C s 122 0.116581 5 C s
Vector 23 Occ=2.000000D+00 E=-6.807368D-01
MO Center= 1.2D+00, 2.5D-01, 2.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.240373 7 C s 238 -0.218967 9 C s
296 0.184858 11 C s 151 -0.153599 6 C s
124 -0.118426 5 C py 211 0.113150 8 C py
267 0.108779 10 C s 354 -0.104867 13 O s
268 -0.097661 10 C px 419 0.088795 18 H s
Vector 24 Occ=2.000000D+00 E=-6.449581D-01
MO Center= -3.3D-01, -1.5D+00, 1.5D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
355 0.246397 13 O px 296 0.207617 11 C s
351 0.165002 13 O px 359 0.158302 13 O px
449 -0.155634 21 H s 297 -0.130986 11 C px
325 -0.130657 12 O s 448 -0.127035 21 H s
356 -0.115292 13 O py 329 -0.109261 12 O s
Vector 25 Occ=2.000000D+00 E=-6.246801D-01
MO Center= 5.9D-01, 2.7D-01, 2.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.175470 5 C s 238 -0.150067 9 C s
269 0.146729 10 C py 35 0.142736 2 C s
123 0.127592 5 C px 151 -0.122006 6 C s
439 -0.103440 20 H s 265 0.100040 10 C py
242 -0.098236 9 C s 409 -0.097153 17 H s
Vector 26 Occ=2.000000D+00 E=-5.734904D-01
MO Center= 9.3D-01, -6.7D-02, 1.6D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.151042 8 C s 429 0.124248 19 H s
298 0.122387 11 C py 238 -0.120846 9 C s
93 -0.115554 4 O s 152 -0.115671 6 C px
356 0.108515 13 O py 296 0.106639 11 C s
180 -0.105917 7 C s 269 -0.105941 10 C py
Vector 27 Occ=2.000000D+00 E=-5.452267D-01
MO Center= -1.9D+00, 9.6D-01, -3.0D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.222801 2 C s 36 -0.164520 2 C px
68 -0.163953 3 O s 65 -0.160404 3 O px
7 0.151927 1 C px 14 -0.142500 1 C s
64 -0.139814 3 O s 69 -0.121334 3 O px
44 -0.113740 2 C px 32 -0.109943 2 C px
Vector 28 Occ=2.000000D+00 E=-5.428584D-01
MO Center= -3.7D-01, 8.2D-01, -1.2D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.189445 3 O s 68 0.167085 3 O s
94 -0.139785 4 O px 35 -0.135038 2 C s
67 -0.125931 3 O pz 95 -0.126076 4 O py
99 -0.119273 4 O py 98 -0.115628 4 O px
66 0.109907 3 O py 97 0.108865 4 O s
Vector 29 Occ=2.000000D+00 E=-5.364875D-01
MO Center= -7.5D-01, 6.0D-01, 5.4D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.199663 4 O pz 100 0.183247 4 O pz
92 0.134552 4 O pz 37 0.115977 2 C py
304 0.112080 11 C s 14 -0.111064 1 C s
66 0.100495 3 O py 38 0.094208 2 C pz
272 0.093097 10 C px 188 -0.090797 7 C s
Vector 30 Occ=2.000000D+00 E=-5.117133D-01
MO Center= 9.7D-01, 7.6D-01, 1.6D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.160790 7 C py 210 0.143143 8 C px
419 0.130478 18 H s 296 -0.121105 11 C s
178 0.110725 7 C py 429 0.103214 19 H s
269 0.100302 10 C py 124 -0.099541 5 C py
206 0.099476 8 C px 66 0.095421 3 O py
Vector 31 Occ=2.000000D+00 E=-4.974496D-01
MO Center= -7.0D-01, 6.6D-01, -1.3D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.160848 3 O pz 37 0.131933 2 C py
71 0.117767 3 O pz 63 0.109831 3 O pz
181 -0.110279 7 C px 379 0.104098 14 H s
211 -0.102472 8 C py 68 -0.099795 3 O s
240 0.099783 9 C py 9 0.096922 1 C pz
Vector 32 Occ=2.000000D+00 E=-4.763797D-01
MO Center= 3.5D-02, -1.7D+00, -1.2D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
299 0.223923 11 C pz 357 0.190368 13 O pz
361 0.161990 13 O pz 295 0.144413 11 C pz
353 0.126800 13 O pz 328 0.122833 12 O pz
327 -0.116906 12 O py 303 0.113884 11 C pz
332 0.105905 12 O pz 270 0.099283 10 C pz
Vector 33 Occ=2.000000D+00 E=-4.719937D-01
MO Center= 9.1D-01, -1.4D-01, 1.1D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.155251 6 C py 409 0.138411 17 H s
439 -0.138521 20 H s 240 0.121957 9 C py
239 -0.112892 9 C px 408 0.107780 17 H s
149 0.106796 6 C py 267 0.104377 10 C s
438 -0.104019 20 H s 122 -0.101020 5 C s
Vector 34 Occ=2.000000D+00 E=-4.644706D-01
MO Center= 6.3D-01, -1.4D+00, -1.4D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 0.213444 12 O s 325 0.188214 12 O s
327 -0.184543 12 O py 297 -0.134422 11 C px
323 -0.130066 12 O py 331 -0.126143 12 O py
326 0.120289 12 O px 328 -0.115564 12 O pz
298 0.113190 11 C py 239 -0.099599 9 C px
Vector 35 Occ=2.000000D+00 E=-4.570492D-01
MO Center= -2.1D+00, 4.6D-01, -3.0D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.176803 1 C py 399 0.149118 16 H s
96 -0.137174 4 O pz 68 0.134557 3 O s
66 0.128160 3 O py 389 -0.124766 15 H s
4 0.122348 1 C py 67 -0.120319 3 O pz
14 0.114619 1 C s 100 -0.114737 4 O pz
Vector 36 Occ=2.000000D+00 E=-4.482217D-01
MO Center= -1.7D+00, 7.6D-01, -5.7D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
399 0.184001 16 H s 7 -0.164050 1 C px
94 -0.141026 4 O px 9 -0.138945 1 C pz
398 0.127839 16 H s 98 -0.127089 4 O px
210 0.118454 8 C px 123 0.117303 5 C px
3 -0.112052 1 C px 93 0.108349 4 O s
Vector 37 Occ=2.000000D+00 E=-4.340183D-01
MO Center= -1.4D+00, 5.8D-01, 8.3D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.182874 4 O py 99 0.179671 4 O py
128 -0.156983 5 C py 379 -0.152726 14 H s
389 0.148929 15 H s 9 -0.148162 1 C pz
8 -0.124861 1 C py 91 0.124070 4 O py
66 0.109029 3 O py 211 -0.108465 8 C py
Vector 38 Occ=2.000000D+00 E=-4.286391D-01
MO Center= 6.1D-01, -4.3D-01, 2.1D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
356 0.221352 13 O py 358 -0.164178 13 O s
360 0.164500 13 O py 352 0.151137 13 O py
354 -0.138144 13 O s 181 0.130869 7 C px
419 0.123082 18 H s 152 -0.121513 6 C px
449 0.120350 21 H s 329 -0.109784 12 O s
Vector 39 Occ=2.000000D+00 E=-4.082041D-01
MO Center= 1.2D-01, 6.2D-01, -6.7D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.151646 3 O pz 183 -0.124065 7 C pz
71 0.118742 3 O pz 125 -0.118173 5 C pz
66 0.115142 3 O py 154 -0.114889 6 C pz
241 -0.112957 9 C pz 70 0.104348 3 O py
63 0.102199 3 O pz 37 0.099705 2 C py
Vector 40 Occ=2.000000D+00 E=-3.976106D-01
MO Center= 1.3D+00, 5.5D-01, 1.5D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.143744 7 C py 240 0.131993 9 C py
212 -0.116354 8 C pz 439 -0.115700 20 H s
211 -0.103646 8 C py 186 0.098157 7 C py
178 0.097088 7 C py 124 0.090435 5 C py
66 -0.089731 3 O py 236 0.089144 9 C py
Vector 41 Occ=2.000000D+00 E=-3.882586D-01
MO Center= 8.9D-01, -3.9D-02, 1.6D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
356 0.162156 13 O py 268 0.146894 10 C px
210 0.143513 8 C px 239 -0.142349 9 C px
360 0.126908 13 O py 429 0.121953 19 H s
352 0.110216 13 O py 152 0.109539 6 C px
181 -0.108480 7 C px 96 -0.107865 4 O pz
Vector 42 Occ=2.000000D+00 E=-3.633142D-01
MO Center= -1.3D-01, 2.6D-01, -2.2D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 0.224355 5 C py 95 -0.200337 4 O py
99 -0.199556 4 O py 91 -0.135890 4 O py
96 -0.135522 4 O pz 100 -0.136004 4 O pz
66 0.132394 3 O py 67 0.126651 3 O pz
356 -0.125646 13 O py 70 0.117424 3 O py
Vector 43 Occ=2.000000D+00 E=-3.393809D-01
MO Center= 6.5D-02, -2.2D+00, -9.3D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
357 0.305422 13 O pz 361 0.280033 13 O pz
328 -0.260665 12 O pz 332 -0.220375 12 O pz
353 0.203652 13 O pz 324 -0.173527 12 O pz
299 -0.078976 11 C pz 355 0.078714 13 O px
101 -0.073297 4 O s 359 0.073087 13 O px
Vector 44 Occ=2.000000D+00 E=-3.296983D-01
MO Center= -1.6D+00, 1.4D+00, -7.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.358979 3 O px 69 0.322326 3 O px
61 0.243157 3 O px 14 0.217873 1 C s
43 -0.165560 2 C s 44 0.145354 2 C px
95 -0.126001 4 O py 99 -0.115999 4 O py
67 0.114258 3 O pz 71 0.105956 3 O pz
Vector 45 Occ=2.000000D+00 E=-3.006344D-01
MO Center= 8.9D-01, -2.3D+00, -2.9D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
326 0.290314 12 O px 330 0.258647 12 O px
327 0.240733 12 O py 331 0.219906 12 O py
322 0.197558 12 O px 323 0.162969 12 O py
304 -0.124260 11 C s 355 0.124749 13 O px
269 0.122374 10 C py 300 -0.110867 11 C s
Vector 46 Occ=2.000000D+00 E=-2.908875D-01
MO Center= 1.3D+00, -4.3D-02, 1.5D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
270 0.223120 10 C pz 183 -0.198895 7 C pz
274 0.172562 10 C pz 187 -0.161837 7 C pz
154 -0.142164 6 C pz 241 0.142730 9 C pz
266 0.139203 10 C pz 328 -0.129685 12 O pz
179 -0.125375 7 C pz 327 0.119579 12 O py
Vector 47 Occ=2.000000D+00 E=-2.857219D-01
MO Center= 1.3D+00, 5.6D-01, 3.0D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.221246 5 C pz 212 -0.218748 8 C pz
129 0.188840 5 C pz 216 -0.181306 8 C pz
154 0.170718 6 C pz 241 -0.164204 9 C pz
158 0.139310 6 C pz 121 0.138385 5 C pz
208 -0.137897 8 C pz 245 -0.129192 9 C pz
Vector 48 Occ=0.000000D+00 E=-6.089260D-02
MO Center= 1.1D+00, -2.4D-01, 1.4D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 0.449432 10 C pz 133 -0.341024 5 C pz
187 0.270352 7 C pz 191 0.261587 7 C pz
274 0.244117 10 C pz 131 -0.231843 5 C px
43 -0.227249 2 C s 249 -0.225183 9 C pz
303 0.209738 11 C pz 129 -0.201112 5 C pz
Vector 49 Occ=0.000000D+00 E=-3.542258D-02
MO Center= 3.1D-01, 8.1D-01, 6.9D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -0.668220 2 C s 14 0.609644 1 C s
162 0.458013 6 C pz 133 -0.359341 5 C pz
131 -0.356532 5 C px 217 -0.340576 8 C s
160 0.327523 6 C px 188 -0.311143 7 C s
41 0.280341 2 C py 249 0.281583 9 C pz
Vector 50 Occ=0.000000D+00 E=-1.641304D-02
MO Center= -9.7D-01, 9.4D-01, 3.9D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.047417 1 C s 381 -0.730444 14 H s
411 -0.701651 17 H s 217 0.526968 8 C s
131 0.493073 5 C px 44 0.401272 2 C px
160 -0.402234 6 C px 161 0.331734 6 C py
391 0.331490 15 H s 42 0.321930 2 C pz
Vector 51 Occ=0.000000D+00 E=-1.079200D-02
MO Center= -2.8D+00, 7.8D-01, 4.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.639667 1 C s 217 1.283219 8 C s
43 -1.226058 2 C s 381 -1.211220 14 H s
411 -1.146693 17 H s 391 -1.046625 15 H s
160 -0.928244 6 C px 401 -0.631667 16 H s
246 0.567615 9 C s 190 0.512666 7 C py
Vector 52 Occ=0.000000D+00 E= 1.368927D-03
MO Center= 2.3D+00, 2.1D+00, 5.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.085812 1 C s 43 -2.475126 2 C s
421 2.448273 18 H s 217 -2.241948 8 C s
190 -1.798250 7 C py 431 1.804579 19 H s
131 -1.487525 5 C px 188 -1.191058 7 C s
160 1.043269 6 C px 277 -0.955099 10 C py
Vector 53 Occ=0.000000D+00 E= 1.721469D-02
MO Center= 1.4D+00, 9.8D-01, 5.2D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
411 3.434640 17 H s 217 2.819010 8 C s
431 -2.684877 19 H s 161 -2.244982 6 C py
159 -2.214161 6 C s 218 1.924318 8 C px
441 -1.899108 20 H s 189 -1.838732 7 C px
248 -1.652256 9 C py 421 1.111915 18 H s
Vector 54 Occ=0.000000D+00 E= 2.554960D-02
MO Center= -2.3D+00, 6.9D-01, 3.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.199109 1 C s 43 -4.426124 2 C s
401 -2.754210 16 H s 451 1.888149 21 H s
411 1.846685 17 H s 131 -1.753919 5 C px
160 1.589431 6 C px 248 1.368222 9 C py
161 -1.256950 6 C py 421 -1.259491 18 H s
Vector 55 Occ=0.000000D+00 E= 3.264529D-02
MO Center= -2.0D+00, 4.8D-01, 1.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.903439 1 C s 43 -4.883216 2 C s
381 -3.165052 14 H s 44 2.436783 2 C px
431 -2.085740 19 H s 411 1.853983 17 H s
15 1.832523 1 C px 160 1.714373 6 C px
218 1.661059 8 C px 391 1.562195 15 H s
Vector 56 Occ=0.000000D+00 E= 3.362148D-02
MO Center= 2.7D-01, 8.4D-01, 2.2D-01, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
421 -4.393201 18 H s 14 4.125153 1 C s
43 -3.350704 2 C s 190 3.366879 7 C py
411 2.807364 17 H s 441 2.807706 20 H s
161 -2.193385 6 C py 248 2.194901 9 C py
277 -1.494830 10 C py 401 1.501358 16 H s
Vector 57 Occ=0.000000D+00 E= 4.350560D-02
MO Center= 5.0D-01, -5.5D-01, 9.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 1.577557 15 H s 401 -1.260972 16 H s
14 -1.145141 1 C s 431 0.905246 19 H s
451 -0.901835 21 H s 220 0.795126 8 C pz
133 -0.779555 5 C pz 191 -0.774805 7 C pz
421 -0.694774 18 H s 190 0.689249 7 C py
Vector 58 Occ=0.000000D+00 E= 4.659908D-02
MO Center= -4.2D-01, 3.3D-01, 2.6D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.733270 1 C s 43 -5.169159 2 C s
44 2.180401 2 C px 391 -2.143046 15 H s
401 2.132787 16 H s 188 -2.086663 7 C s
441 -2.003586 20 H s 421 1.829761 18 H s
411 -1.789772 17 H s 15 1.609503 1 C px
Vector 59 Occ=0.000000D+00 E= 5.075492D-02
MO Center= 3.9D-01, 8.5D-03, 1.1D-01, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.813153 1 C s 43 -7.775879 2 C s
218 -4.361502 8 C px 431 4.293994 19 H s
441 -4.156297 20 H s 217 4.075167 8 C s
44 3.865991 2 C px 159 -3.881326 6 C s
247 3.158598 9 C px 15 2.984981 1 C px
Vector 60 Occ=0.000000D+00 E= 5.761917D-02
MO Center= 2.1D-01, 7.2D-01, -4.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.618619 1 C s 44 4.164968 2 C px
217 -3.438040 8 C s 160 2.811596 6 C px
431 -2.803100 19 H s 421 2.705297 18 H s
441 2.716241 20 H s 159 2.605230 6 C s
190 -2.573413 7 C py 381 2.389300 14 H s
Vector 61 Occ=0.000000D+00 E= 6.258813D-02
MO Center= -5.7D-01, 1.4D-01, 7.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 4.283699 5 C px 451 2.725107 21 H s
391 -2.711477 15 H s 14 2.387770 1 C s
411 -2.076862 17 H s 401 2.050552 16 H s
101 1.810463 4 O s 160 -1.573702 6 C px
161 1.555478 6 C py 132 -1.291686 5 C py
Vector 62 Occ=0.000000D+00 E= 7.122810D-02
MO Center= -1.0D-02, 8.3D-01, -6.7D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
411 3.215929 17 H s 160 2.798598 6 C px
421 -2.715410 18 H s 431 2.246909 19 H s
188 -2.206185 7 C s 304 1.810969 11 C s
381 -1.683124 14 H s 190 1.648945 7 C py
247 1.545106 9 C px 159 -1.499140 6 C s
Vector 63 Occ=0.000000D+00 E= 8.033565D-02
MO Center= -6.2D-01, -7.3D-01, 7.2D-02, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.643617 2 C s 14 -7.153955 1 C s
131 4.938586 5 C px 217 4.643382 8 C s
441 -4.420404 20 H s 160 -3.834776 6 C px
188 3.536520 7 C s 248 -3.183253 9 C py
159 -3.117696 6 C s 15 -3.096101 1 C px
Vector 64 Occ=0.000000D+00 E= 8.415039D-02
MO Center= 4.0D-01, 1.8D-01, -1.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 3.157432 10 C pz 133 -2.521484 5 C pz
14 -2.107954 1 C s 411 1.843310 17 H s
304 -1.827459 11 C s 307 -1.785777 11 C pz
131 -1.697530 5 C px 188 1.652955 7 C s
249 -1.657914 9 C pz 217 -1.558876 8 C s
Vector 65 Occ=0.000000D+00 E= 9.303388D-02
MO Center= -1.8D+00, 4.5D-01, 2.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 6.184596 7 C s 217 5.402286 8 C s
304 -4.967389 11 C s 17 3.645993 1 C pz
381 -3.587373 14 H s 160 -3.485899 6 C px
44 -3.319438 2 C px 130 -2.976907 5 C s
277 -2.764362 10 C py 189 -2.162234 7 C px
Vector 66 Occ=0.000000D+00 E= 9.441955D-02
MO Center= -7.5D-01, 7.7D-01, -4.7D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.724998 1 C s 44 3.640888 2 C px
131 2.946736 5 C px 421 2.429181 18 H s
46 2.351697 2 C pz 190 -2.346444 7 C py
278 -2.194472 10 C pz 133 2.159914 5 C pz
16 2.034659 1 C py 381 -1.964514 14 H s
Vector 67 Occ=0.000000D+00 E= 1.006835D-01
MO Center= -1.3D+00, 1.0D-01, -3.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.378190 2 C s 304 15.283374 11 C s
188 -10.819225 7 C s 14 -9.974088 1 C s
159 -6.862886 6 C s 277 6.617044 10 C py
219 6.459049 8 C py 247 5.354620 9 C px
190 5.187571 7 C py 15 -4.795973 1 C px
Vector 68 Occ=0.000000D+00 E= 1.047040D-01
MO Center= 1.6D+00, 1.1D+00, 3.0D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 8.914491 8 C s 131 6.155092 5 C px
190 5.483716 7 C py 159 -4.721647 6 C s
160 -4.345223 6 C px 14 3.998710 1 C s
421 -3.865417 18 H s 219 3.546316 8 C py
304 3.553081 11 C s 44 3.263596 2 C px
Vector 69 Occ=0.000000D+00 E= 1.079640D-01
MO Center= -4.5D-01, 7.6D-01, 3.4D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.829398 6 C s 217 -10.750550 8 C s
189 6.610007 7 C px 131 -5.253634 5 C px
161 4.954162 6 C py 275 4.855662 10 C s
130 4.622681 5 C s 411 -4.492629 17 H s
190 -4.336731 7 C py 43 3.852112 2 C s
Vector 70 Occ=0.000000D+00 E= 1.164183D-01
MO Center= -3.0D-01, 6.1D-01, 2.7D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.719989 1 C s 217 17.218847 8 C s
188 14.034419 7 C s 304 -12.965308 11 C s
43 -12.546951 2 C s 160 -9.878120 6 C px
130 -6.236564 5 C s 44 5.921567 2 C px
132 -5.679584 5 C py 159 -5.446752 6 C s
Vector 71 Occ=0.000000D+00 E= 1.226421D-01
MO Center= 8.3D-01, 3.4D-01, 3.5D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 7.284526 7 C s 304 -6.619457 11 C s
160 -5.471537 6 C px 411 -4.734909 17 H s
218 -3.878312 8 C px 246 -3.785162 9 C s
130 -3.575099 5 C s 219 -3.366467 8 C py
431 3.380524 19 H s 43 3.342048 2 C s
Vector 72 Occ=0.000000D+00 E= 1.241415D-01
MO Center= 1.7D+00, -9.0D-02, 3.2D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 14.956021 7 C s 304 -15.013933 11 C s
218 10.559962 8 C px 159 10.090676 6 C s
219 -8.451319 8 C py 431 -8.455735 19 H s
43 8.204015 2 C s 14 -7.478715 1 C s
247 -7.373133 9 C px 246 -5.943748 9 C s
Vector 73 Occ=0.000000D+00 E= 1.290535D-01
MO Center= 8.8D-01, 7.0D-01, 2.7D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.025023 8 C s 411 5.980808 17 H s
161 -4.730991 6 C py 431 -4.208518 19 H s
218 3.963575 8 C px 159 -3.316192 6 C s
44 -3.095509 2 C px 248 -3.068900 9 C py
189 -2.967630 7 C px 391 -2.519783 15 H s
Vector 74 Occ=0.000000D+00 E= 1.316293D-01
MO Center= 1.8D+00, 1.2D+00, 4.1D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 11.238819 11 C s 190 10.943104 7 C py
188 -9.916967 7 C s 421 -9.599953 18 H s
43 -6.999597 2 C s 159 -6.509657 6 C s
248 6.236642 9 C py 219 5.535859 8 C py
277 4.675713 10 C py 441 4.674181 20 H s
Vector 75 Occ=0.000000D+00 E= 1.364641D-01
MO Center= 4.7D-01, -5.6D-02, 4.6D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 7.352828 8 C s 14 -5.621772 1 C s
441 -4.889416 20 H s 44 -4.599135 2 C px
189 -4.563221 7 C px 248 -4.239899 9 C py
451 -4.194246 21 H s 131 -3.523566 5 C px
160 -3.330922 6 C px 246 3.250346 9 C s
Vector 76 Occ=0.000000D+00 E= 1.396061D-01
MO Center= -1.2D-01, 4.9D-01, 2.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.937339 8 C s 159 -3.918999 6 C s
160 -3.199273 6 C px 401 -2.788371 16 H s
17 -2.661974 1 C pz 381 2.629503 14 H s
451 2.602190 21 H s 189 -2.545458 7 C px
14 -2.321549 1 C s 411 -2.172202 17 H s
Vector 77 Occ=0.000000D+00 E= 1.415425D-01
MO Center= -1.1D+00, 6.9D-01, 2.8D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 21.732577 1 C s 43 -14.828017 2 C s
188 -10.487381 7 C s 160 8.402368 6 C px
44 6.174949 2 C px 217 -6.056916 8 C s
304 4.821424 11 C s 130 4.600686 5 C s
411 4.419745 17 H s 401 -4.346414 16 H s
Vector 78 Occ=0.000000D+00 E= 1.466032D-01
MO Center= 2.4D-01, -5.3D-01, 3.8D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 14.953744 8 C s 159 -9.182320 6 C s
14 -8.092924 1 C s 189 -7.341236 7 C px
160 -6.959009 6 C px 190 5.491244 7 C py
391 4.308932 15 H s 304 4.287435 11 C s
219 3.866540 8 C py 246 3.365050 9 C s
Vector 79 Occ=0.000000D+00 E= 1.513855D-01
MO Center= -1.0D+00, 1.3D+00, -8.9D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.749645 1 C s 44 8.902110 2 C px
43 -6.838362 2 C s 217 -6.503565 8 C s
160 5.616841 6 C px 133 4.404066 5 C pz
401 4.057785 16 H s 15 4.027514 1 C px
162 -3.888777 6 C pz 451 -3.687434 21 H s
Vector 80 Occ=0.000000D+00 E= 1.525612D-01
MO Center= 5.7D-01, -1.1D-01, 2.0D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 7.970089 20 H s 247 -7.126082 9 C px
219 -6.306057 8 C py 217 -6.206969 8 C s
248 6.144158 9 C py 14 -5.841637 1 C s
44 -5.665070 2 C px 189 5.450654 7 C px
305 -4.892868 11 C px 131 -4.788969 5 C px
Vector 81 Occ=0.000000D+00 E= 1.600756D-01
MO Center= -6.5D-01, 2.1D-01, 3.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.763766 1 C s 43 -16.753519 2 C s
217 -8.272818 8 C s 44 7.342002 2 C px
160 6.820178 6 C px 188 -5.790689 7 C s
132 4.847070 5 C py 248 4.639400 9 C py
381 -4.216203 14 H s 15 4.182115 1 C px
Vector 82 Occ=0.000000D+00 E= 1.647092D-01
MO Center= 6.9D-01, -7.9D-01, -1.9D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.109717 2 C s 14 -13.539681 1 C s
188 8.306212 7 C s 304 -7.557174 11 C s
217 6.486364 8 C s 130 -6.378411 5 C s
218 6.253575 8 C px 431 -5.695889 19 H s
246 -5.309007 9 C s 305 5.275103 11 C px
Vector 83 Occ=0.000000D+00 E= 1.710065D-01
MO Center= -5.8D-01, 6.5D-01, 3.0D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 10.387800 8 C s 219 8.271069 8 C py
159 -7.552146 6 C s 189 -7.420138 7 C px
188 -7.274288 7 C s 304 4.615191 11 C s
391 4.485848 15 H s 246 4.342082 9 C s
421 4.085084 18 H s 160 -4.007056 6 C px
Vector 84 Occ=0.000000D+00 E= 1.728864D-01
MO Center= -4.7D-01, 2.9D-01, 5.3D-02, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 26.836623 8 C s 159 -19.651452 6 C s
160 -13.476659 6 C px 189 -11.062092 7 C px
190 10.360575 7 C py 275 -9.515871 10 C s
131 9.141253 5 C px 218 -9.144538 8 C px
130 -8.614866 5 C s 441 -8.655247 20 H s
Vector 85 Occ=0.000000D+00 E= 1.842427D-01
MO Center= -2.4D-01, 2.8D-01, 2.2D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 15.600350 1 C s 217 -13.008639 8 C s
188 -12.656160 7 C s 43 -9.617896 2 C s
161 8.017388 6 C py 44 7.775272 2 C px
159 7.502728 6 C s 218 6.968999 8 C px
411 -6.667526 17 H s 160 5.747013 6 C px
Vector 86 Occ=0.000000D+00 E= 1.874055D-01
MO Center= -3.0D-03, 4.6D-01, -1.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 34.227993 1 C s 43 -29.416276 2 C s
44 14.674607 2 C px 217 11.113182 8 C s
15 8.862326 1 C px 160 -7.362041 6 C px
159 -7.055820 6 C s 304 -5.909323 11 C s
218 -4.582675 8 C px 131 4.501577 5 C px
Vector 87 Occ=0.000000D+00 E= 1.910595D-01
MO Center= 8.7D-01, 4.9D-01, 2.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 24.519696 8 C s 159 -18.107513 6 C s
189 -15.568501 7 C px 304 9.402344 11 C s
275 -8.340119 10 C s 219 8.193613 8 C py
43 -7.328016 2 C s 190 7.321385 7 C py
131 -6.770295 5 C px 161 -6.362394 6 C py
Vector 88 Occ=0.000000D+00 E= 1.942780D-01
MO Center= 7.3D-01, 6.0D-01, 2.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.046348 1 C s 44 14.536195 2 C px
131 11.742167 5 C px 277 -7.494377 10 C py
130 -6.024202 5 C s 246 -5.037259 9 C s
43 -4.854601 2 C s 15 4.054117 1 C px
133 3.858559 5 C pz 247 3.267561 9 C px
Vector 89 Occ=0.000000D+00 E= 1.976622D-01
MO Center= 1.7D-01, 1.3D-01, 2.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -24.134171 2 C s 14 23.366886 1 C s
217 17.437144 8 C s 159 -9.861826 6 C s
131 -9.218649 5 C px 189 -8.972419 7 C px
44 8.566895 2 C px 304 -7.262263 11 C s
132 -4.948676 5 C py 247 -4.747486 9 C px
Vector 90 Occ=0.000000D+00 E= 2.016347D-01
MO Center= -2.4D-01, 9.1D-03, 4.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 -23.878768 11 C s 188 23.120255 7 C s
14 20.323450 1 C s 43 -19.713749 2 C s
277 -12.638891 10 C py 276 -11.162210 10 C px
246 -11.036923 9 C s 219 -10.640546 8 C py
130 -7.900036 5 C s 133 -7.185530 5 C pz
Vector 91 Occ=0.000000D+00 E= 2.060304D-01
MO Center= 5.0D-01, 3.9D-01, 3.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -26.295737 8 C s 14 25.901842 1 C s
43 -25.671694 2 C s 159 17.059626 6 C s
188 -16.410339 7 C s 189 13.674432 7 C px
130 13.245430 5 C s 160 12.690677 6 C px
161 10.206854 6 C py 304 9.243805 11 C s
Vector 92 Occ=0.000000D+00 E= 2.141861D-01
MO Center= -1.0D+00, 6.9D-02, 1.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 28.612155 8 C s 159 -18.042269 6 C s
43 -16.260978 2 C s 14 14.661779 1 C s
189 -12.839204 7 C px 160 -11.466382 6 C px
130 -8.947447 5 C s 188 7.824795 7 C s
275 -7.105875 10 C s 161 -6.639133 6 C py
Vector 93 Occ=0.000000D+00 E= 2.165623D-01
MO Center= 4.0D-01, 2.7D-01, 3.1D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 26.112846 1 C s 44 17.142789 2 C px
278 -10.685144 10 C pz 43 -9.702230 2 C s
133 9.746642 5 C pz 217 -9.015610 8 C s
131 8.540971 5 C px 160 8.043604 6 C px
132 -6.254501 5 C py 15 6.171036 1 C px
Vector 94 Occ=0.000000D+00 E= 2.275054D-01
MO Center= -3.6D-01, 8.5D-01, -1.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 39.065839 8 C s 160 -24.687092 6 C px
188 19.749120 7 C s 159 -18.515327 6 C s
43 -15.609678 2 C s 189 -13.932735 7 C px
130 -11.982375 5 C s 276 -10.682992 10 C px
304 -9.790611 11 C s 161 -8.607021 6 C py
Vector 95 Occ=0.000000D+00 E= 2.410663D-01
MO Center= 3.5D-01, -4.9D-01, 7.1D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 7.882089 5 C px 304 5.210799 11 C s
133 5.137767 5 C pz 189 4.503375 7 C px
43 4.131625 2 C s 277 4.114000 10 C py
305 4.007437 11 C px 247 3.918486 9 C px
217 -3.883313 8 C s 160 -3.694150 6 C px
Vector 96 Occ=0.000000D+00 E= 2.428406D-01
MO Center= -6.5D-01, 7.4D-01, 2.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 45.833955 8 C s 159 -29.442634 6 C s
160 -24.263012 6 C px 189 -19.059200 7 C px
130 -15.195731 5 C s 131 14.400406 5 C px
190 14.069777 7 C py 275 -11.974017 10 C s
188 10.155576 7 C s 14 9.967815 1 C s
Vector 97 Occ=0.000000D+00 E= 2.497450D-01
MO Center= 8.1D-01, 2.7D-01, -8.5D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -34.750646 8 C s 159 33.792022 6 C s
304 -29.804791 11 C s 188 29.467064 7 C s
14 -24.356174 1 C s 219 -23.706690 8 C py
43 19.956808 2 C s 189 19.307005 7 C px
246 -16.634129 9 C s 190 -16.079452 7 C py
Vector 98 Occ=0.000000D+00 E= 2.535385D-01
MO Center= 1.3D+00, 1.7D-01, 2.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 36.177378 8 C s 159 -30.249900 6 C s
189 -21.494626 7 C px 219 17.054029 8 C py
304 15.682131 11 C s 190 14.588266 7 C py
275 -12.664534 10 C s 131 11.812978 5 C px
161 -10.941267 6 C py 160 -10.003057 6 C px
Vector 99 Occ=0.000000D+00 E= 2.602060D-01
MO Center= 5.1D-01, 1.5D-02, 1.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 -44.501183 11 C s 188 42.894845 7 C s
219 -18.903421 8 C py 247 -16.868746 9 C px
277 -15.945173 10 C py 159 15.598307 6 C s
14 13.943914 1 C s 246 -12.574117 9 C s
248 -10.941153 9 C py 306 -9.979411 11 C py
Vector 100 Occ=0.000000D+00 E= 2.664402D-01
MO Center= 2.6D-01, -2.5D-01, -1.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 48.473121 7 C s 304 -42.408298 11 C s
217 35.607025 8 C s 160 -20.546693 6 C px
130 -16.916131 5 C s 132 -14.596314 5 C py
276 -14.612791 10 C px 248 -14.427786 9 C py
277 -13.709222 10 C py 247 -13.512852 9 C px
Vector 101 Occ=0.000000D+00 E= 2.732934D-01
MO Center= -1.2D+00, 2.1D-01, -2.0D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 27.505010 8 C s 188 23.044545 7 C s
160 -16.783248 6 C px 130 -15.261538 5 C s
131 13.868624 5 C px 159 -13.870592 6 C s
304 -13.304290 11 C s 43 11.909930 2 C s
14 -9.753495 1 C s 189 -9.661547 7 C px
Vector 102 Occ=0.000000D+00 E= 2.833395D-01
MO Center= 7.5D-01, 1.4D+00, 4.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 17.795580 7 C s 304 -17.298569 11 C s
131 11.805902 5 C px 160 -11.763691 6 C px
43 11.231772 2 C s 190 -11.024336 7 C py
130 -10.729537 5 C s 217 9.309941 8 C s
421 8.837582 18 H s 246 -8.070200 9 C s
Vector 103 Occ=0.000000D+00 E= 2.891949D-01
MO Center= 5.1D-01, -6.5D-01, 3.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 14.676398 7 C s 160 -13.336473 6 C px
131 11.813660 5 C px 217 10.276039 8 C s
304 -9.745565 11 C s 130 -9.272709 5 C s
246 -7.745615 9 C s 247 -7.714722 9 C px
441 6.687371 20 H s 14 -6.519461 1 C s
Vector 104 Occ=0.000000D+00 E= 2.917063D-01
MO Center= -6.2D-01, -3.6D-01, -7.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.737336 2 C s 14 -12.768425 1 C s
39 6.328210 2 C s 44 -5.209180 2 C px
72 -4.354540 3 O s 101 -4.149041 4 O s
15 -4.006402 1 C px 277 3.291541 10 C py
248 -2.456528 9 C py 391 -2.381284 15 H s
Vector 105 Occ=0.000000D+00 E= 3.018426D-01
MO Center= -7.3D-01, 1.6D-01, -3.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 7.900058 8 C s 159 -6.790257 6 C s
218 -6.450812 8 C px 160 -6.291766 6 C px
131 6.094481 5 C px 247 4.987672 9 C px
43 4.267424 2 C s 219 4.266269 8 C py
248 -3.902535 9 C py 275 -3.742837 10 C s
Vector 106 Occ=0.000000D+00 E= 3.083571D-01
MO Center= -3.8D-01, -1.2D+00, 2.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 26.060465 1 C s 159 -15.746391 6 C s
43 -15.565938 2 C s 217 13.513373 8 C s
188 -11.667690 7 C s 44 11.322416 2 C px
190 9.670795 7 C py 219 8.587182 8 C py
247 8.298402 9 C px 304 8.022223 11 C s
Vector 107 Occ=0.000000D+00 E= 3.111018D-01
MO Center= 4.6D-01, -1.9D-01, 2.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 43.753382 8 C s 159 -29.599028 6 C s
189 -21.393609 7 C px 160 -17.522654 6 C px
161 -14.508050 6 C py 190 13.414766 7 C py
275 -13.115451 10 C s 219 10.544134 8 C py
130 -10.421065 5 C s 248 -9.883001 9 C py
Vector 108 Occ=0.000000D+00 E= 3.128190D-01
MO Center= 3.2D-01, -1.8D+00, -4.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.856234 1 C s 306 -5.272802 11 C py
304 -5.008633 11 C s 218 4.811123 8 C px
190 -4.658569 7 C py 248 -3.710672 9 C py
188 3.670308 7 C s 132 -3.537461 5 C py
160 3.181462 6 C px 450 -3.141709 21 H s
Vector 109 Occ=0.000000D+00 E= 3.174255D-01
MO Center= -8.4D-01, 4.8D-01, -5.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 23.008448 1 C s 217 23.008124 8 C s
43 -18.031374 2 C s 160 -13.956968 6 C px
159 -12.023397 6 C s 304 -10.102624 11 C s
188 9.983165 7 C s 218 -8.069534 8 C px
130 -7.412684 5 C s 189 -7.155244 7 C px
Vector 110 Occ=0.000000D+00 E= 3.215254D-01
MO Center= -5.5D-01, -8.8D-01, 2.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 11.118468 8 C s 159 -9.072587 6 C s
304 8.159458 11 C s 218 -7.890372 8 C px
160 -7.468282 6 C px 276 -6.099165 10 C px
362 -5.648906 13 O s 247 5.618935 9 C px
101 -5.064128 4 O s 189 -4.978719 7 C px
Vector 111 Occ=0.000000D+00 E= 3.243709D-01
MO Center= -4.0D-01, 7.0D-01, -2.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 29.517876 1 C s 43 -28.417217 2 C s
159 14.788505 6 C s 217 -14.124087 8 C s
218 11.060625 8 C px 160 10.479374 6 C px
131 -9.146109 5 C px 275 8.304892 10 C s
277 -8.092036 10 C py 190 -8.024837 7 C py
Vector 112 Occ=0.000000D+00 E= 3.305537D-01
MO Center= 6.4D-01, -7.8D-01, -2.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 35.235323 8 C s 160 -19.848400 6 C px
43 -19.160489 2 C s 159 -18.675850 6 C s
189 -13.540331 7 C px 218 -12.679648 8 C px
14 11.903594 1 C s 188 10.999169 7 C s
130 -8.520035 5 C s 275 -7.787619 10 C s
Vector 113 Occ=0.000000D+00 E= 3.395412D-01
MO Center= 7.9D-02, 2.8D-01, 3.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.332234 1 C s 188 -14.249760 7 C s
217 -14.076920 8 C s 160 12.087337 6 C px
304 11.843936 11 C s 132 11.451821 5 C py
43 -11.242056 2 C s 44 9.716211 2 C px
276 9.693545 10 C px 411 8.186296 17 H s
Vector 114 Occ=0.000000D+00 E= 3.417744D-01
MO Center= 5.1D-01, 4.3D-01, -8.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.899011 1 C s 44 10.168404 2 C px
248 -9.280757 9 C py 304 -9.261015 11 C s
190 -6.916003 7 C py 131 6.554334 5 C px
217 6.559681 8 C s 161 6.423346 6 C py
43 -6.013374 2 C s 132 -5.880844 5 C py
Vector 115 Occ=0.000000D+00 E= 3.540420D-01
MO Center= -4.2D-01, 2.0D-03, 6.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.361673 4 O s 131 7.586734 5 C px
276 -6.013148 10 C px 247 5.955223 9 C px
218 -5.705568 8 C px 441 -4.258312 20 H s
14 4.060212 1 C s 132 -3.815164 5 C py
431 3.461977 19 H s 184 -3.060666 7 C s
Vector 116 Occ=0.000000D+00 E= 3.558557D-01
MO Center= -3.2D-01, -3.5D-01, -4.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -17.506359 2 C s 14 17.159631 1 C s
217 -12.761808 8 C s 159 11.749759 6 C s
190 -10.166832 7 C py 362 -7.348891 13 O s
277 -7.130580 10 C py 305 -6.701945 11 C px
275 6.334860 10 C s 160 5.924855 6 C px
Vector 117 Occ=0.000000D+00 E= 3.589820D-01
MO Center= 1.2D+00, -6.7D-01, -3.9D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 23.500251 7 C s 14 -20.672975 1 C s
304 -18.491039 11 C s 43 18.010052 2 C s
217 17.006212 8 C s 248 -11.755044 9 C py
189 -10.358696 7 C px 44 -10.125665 2 C px
130 -9.515345 5 C s 218 7.835394 8 C px
Vector 118 Occ=0.000000D+00 E= 3.645304D-01
MO Center= 1.6D-01, -8.4D-01, 3.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.257660 2 C s 14 -14.490126 1 C s
188 8.688020 7 C s 190 -7.803337 7 C py
246 -7.584877 9 C s 277 -7.441994 10 C py
101 6.755137 4 O s 304 -6.437962 11 C s
217 -6.123956 8 C s 130 -6.071723 5 C s
Vector 119 Occ=0.000000D+00 E= 3.727683D-01
MO Center= 4.1D-01, -5.9D-01, -1.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 21.815306 8 C s 160 -14.209429 6 C px
159 -13.102582 6 C s 362 -12.468178 13 O s
247 12.330664 9 C px 218 -10.604543 8 C px
276 -10.585404 10 C px 219 9.266845 8 C py
304 8.727028 11 C s 441 -8.272044 20 H s
Vector 120 Occ=0.000000D+00 E= 3.835306D-01
MO Center= -4.9D-01, 5.9D-01, -3.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.985458 1 C s 44 11.299662 2 C px
188 -6.104035 7 C s 160 5.721277 6 C px
217 -5.013533 8 C s 271 4.562043 10 C s
43 -3.537313 2 C s 184 -3.489001 7 C s
101 -3.448738 4 O s 102 3.413379 4 O px
Vector 121 Occ=0.000000D+00 E= 3.897829D-01
MO Center= 3.7D-01, 2.8D-01, -1.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 7.819354 5 C px 304 -7.753204 11 C s
218 7.410937 8 C px 44 6.504609 2 C px
271 -6.137858 10 C s 188 5.642112 7 C s
43 5.454170 2 C s 247 -5.405556 9 C px
130 -4.148423 5 C s 431 -4.076382 19 H s
Vector 122 Occ=0.000000D+00 E= 4.014420D-01
MO Center= -1.4D+00, 2.0D-01, 8.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 25.481686 2 C s 14 -22.569965 1 C s
217 -18.822308 8 C s 160 13.064803 6 C px
44 -10.970198 2 C px 159 9.690775 6 C s
362 -9.508536 13 O s 304 8.186438 11 C s
450 7.603846 21 H s 188 -6.306621 7 C s
Vector 123 Occ=0.000000D+00 E= 4.224252D-01
MO Center= 1.7D-01, 2.7D-01, 2.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 17.579652 8 C s 160 -12.520908 6 C px
159 -10.712487 6 C s 190 8.321942 7 C py
44 -8.249028 2 C px 218 -7.309699 8 C px
131 7.176418 5 C px 14 -7.070544 1 C s
188 6.381329 7 C s 276 -5.939613 10 C px
Vector 124 Occ=0.000000D+00 E= 4.276320D-01
MO Center= 2.6D-01, -1.2D+00, 8.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.452387 2 C s 159 -12.625334 6 C s
217 12.227818 8 C s 14 -11.514581 1 C s
304 10.119538 11 C s 190 6.941371 7 C py
189 -6.897007 7 C px 219 6.888043 8 C py
101 6.474748 4 O s 275 -6.275701 10 C s
Vector 125 Occ=0.000000D+00 E= 4.348213D-01
MO Center= -1.2D+00, 1.3D-01, -1.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 6.430766 5 C px 277 5.350552 10 C py
10 4.764512 1 C s 155 -4.109980 6 C s
247 3.859074 9 C px 160 -3.629905 6 C px
304 3.607673 11 C s 39 3.552620 2 C s
72 -3.271211 3 O s 362 3.177037 13 O s
Vector 126 Occ=0.000000D+00 E= 4.416287D-01
MO Center= -1.2D-01, 1.5D-02, -6.5D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 17.298402 8 C s 188 12.281137 7 C s
160 -10.514998 6 C px 43 -9.846328 2 C s
130 -9.257158 5 C s 159 -8.728450 6 C s
277 -8.703371 10 C py 14 8.239561 1 C s
304 -7.913635 11 C s 126 6.625561 5 C s
Vector 127 Occ=0.000000D+00 E= 4.501298D-01
MO Center= -1.2D+00, 8.0D-01, -1.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 -7.734751 11 C s 188 7.381890 7 C s
72 6.039253 3 O s 131 5.811832 5 C px
242 -5.331200 9 C s 10 -5.286032 1 C s
217 5.212108 8 C s 248 -4.882652 9 C py
362 4.672619 13 O s 160 -4.023104 6 C px
Vector 128 Occ=0.000000D+00 E= 4.544212D-01
MO Center= 8.5D-01, 8.5D-01, 2.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 13.159625 11 C s 188 -10.605109 7 C s
242 6.142044 9 C s 247 6.096149 9 C px
217 -5.861567 8 C s 132 5.043485 5 C py
130 4.624788 5 C s 219 4.585863 8 C py
248 4.334528 9 C py 160 4.280176 6 C px
Vector 129 Occ=0.000000D+00 E= 4.772770D-01
MO Center= 9.1D-03, 3.6D-01, -4.8D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 10.245560 8 C s 160 -7.145811 6 C px
189 -5.985492 7 C px 155 -5.667225 6 C s
159 -5.396272 6 C s 333 4.255550 12 O s
14 -3.692290 1 C s 219 3.489419 8 C py
184 3.329977 7 C s 271 -3.269785 10 C s
Vector 130 Occ=0.000000D+00 E= 4.777784D-01
MO Center= -1.4D-01, 2.7D-01, 3.7D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.534857 2 C s 14 -12.699707 1 C s
217 -6.560102 8 C s 72 -6.431090 3 O s
160 5.738557 6 C px 131 -5.306308 5 C px
101 -5.045140 4 O s 277 4.449377 10 C py
304 4.318778 11 C s 213 -4.088611 8 C s
Vector 131 Occ=0.000000D+00 E= 4.868247D-01
MO Center= 1.5D-01, 2.2D-01, 1.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -29.790327 2 C s 14 29.237002 1 C s
217 25.315110 8 C s 160 -12.988862 6 C px
159 -10.828239 6 C s 44 10.496882 2 C px
188 10.234773 7 C s 304 -9.118321 11 C s
126 8.362637 5 C s 189 -7.002065 7 C px
Vector 132 Occ=0.000000D+00 E= 4.967886D-01
MO Center= 1.3D+00, -1.3D-01, 2.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 14.736136 11 C s 43 13.445650 2 C s
14 -10.409571 1 C s 188 -10.193734 7 C s
300 8.298331 11 C s 131 6.313327 5 C px
247 6.046309 9 C px 126 -5.788372 5 C s
333 -5.791475 12 O s 219 4.832982 8 C py
Vector 133 Occ=0.000000D+00 E= 5.044387D-01
MO Center= 5.5D-01, 3.8D-01, 3.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 20.826546 8 C s 159 -17.799050 6 C s
43 -11.152323 2 C s 300 10.282732 11 C s
14 10.020297 1 C s 189 -9.123234 7 C px
190 7.982576 7 C py 160 -7.751842 6 C px
161 -7.505190 6 C py 219 7.506297 8 C py
Vector 134 Occ=0.000000D+00 E= 5.077634D-01
MO Center= -2.7D-01, 3.3D-01, 2.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.814641 1 C s 43 -10.545429 2 C s
217 9.185483 8 C s 126 -7.656820 5 C s
161 -5.626836 6 C py 159 -5.398676 6 C s
188 5.303269 7 C s 190 5.199567 7 C py
277 -5.075782 10 C py 44 4.247169 2 C px
Vector 135 Occ=0.000000D+00 E= 5.170237D-01
MO Center= -4.8D-01, 6.6D-01, 1.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 21.982649 7 C s 304 -15.256158 11 C s
217 11.738800 8 C s 14 -11.186631 1 C s
43 10.087575 2 C s 130 -9.358336 5 C s
160 -9.332425 6 C px 131 8.245496 5 C px
10 -8.088260 1 C s 246 -7.820538 9 C s
Vector 136 Occ=0.000000D+00 E= 5.333923D-01
MO Center= 1.4D+00, 3.4D-01, 2.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 12.648294 9 C s 213 -9.319342 8 C s
271 -7.171906 10 C s 184 7.084788 7 C s
101 6.321418 4 O s 155 -6.232673 6 C s
131 6.003535 5 C px 188 5.736779 7 C s
190 -5.736872 7 C py 218 5.565784 8 C px
Vector 137 Occ=0.000000D+00 E= 5.369736D-01
MO Center= -2.4D-01, 2.2D-01, 4.1D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 15.750068 11 C s 188 -12.917521 7 C s
39 7.907016 2 C s 219 6.713657 8 C py
14 -6.158802 1 C s 247 5.480993 9 C px
159 -5.264572 6 C s 10 -4.822412 1 C s
213 -4.518332 8 C s 306 4.030084 11 C py
Vector 138 Occ=0.000000D+00 E= 5.470972D-01
MO Center= -1.6D+00, 2.9D-01, -1.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 7.797966 7 C s 304 -7.718023 11 C s
10 -6.177260 1 C s 159 5.332777 6 C s
219 -4.259100 8 C py 300 -3.723507 11 C s
247 -3.535541 9 C px 11 2.903130 1 C px
189 2.767417 7 C px 246 -2.719352 9 C s
Vector 139 Occ=0.000000D+00 E= 5.535550D-01
MO Center= -7.1D-01, 5.4D-01, -1.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.025903 1 C s 131 -5.685101 5 C px
188 -5.245548 7 C s 14 -4.783078 1 C s
304 4.649928 11 C s 184 -4.077637 7 C s
126 -3.846640 5 C s 155 3.706778 6 C s
130 3.442875 5 C s 217 -3.418482 8 C s
Vector 140 Occ=0.000000D+00 E= 5.541169D-01
MO Center= -1.7D+00, 8.0D-01, 4.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 -8.762844 11 C s 188 8.401075 7 C s
10 6.399743 1 C s 159 6.430523 6 C s
14 -4.879903 1 C s 39 -4.587659 2 C s
219 -4.498696 8 C py 247 -3.551663 9 C px
275 3.521201 10 C s 380 -3.238359 14 H s
Vector 141 Occ=0.000000D+00 E= 5.612889D-01
MO Center= -1.0D-01, 3.1D-01, 1.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 21.235431 8 C s 159 -16.498131 6 C s
39 -11.517616 2 C s 189 -10.288946 7 C px
14 7.601447 1 C s 275 -7.000125 10 C s
300 6.958728 11 C s 190 6.821021 7 C py
219 6.844368 8 C py 161 -6.641293 6 C py
Vector 142 Occ=0.000000D+00 E= 5.657301D-01
MO Center= 1.2D+00, 5.0D-01, 8.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 15.113104 11 C s 188 -11.561280 7 C s
14 -8.611464 1 C s 159 -7.737108 6 C s
219 6.850951 8 C py 10 -5.618328 1 C s
44 -5.424857 2 C px 246 5.094536 9 C s
132 5.042742 5 C py 247 4.883655 9 C px
Vector 143 Occ=0.000000D+00 E= 5.780050D-01
MO Center= -1.2D+00, 4.4D-01, 7.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 21.840497 8 C s 39 14.296415 2 C s
188 11.064062 7 C s 159 -10.978911 6 C s
160 -10.478492 6 C px 189 -8.662826 7 C px
161 -7.968239 6 C py 14 -6.957035 1 C s
10 -6.712205 1 C s 450 -6.552724 21 H s
Vector 144 Occ=0.000000D+00 E= 5.842337D-01
MO Center= -1.2D+00, 7.2D-01, -1.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.805936 5 C s 14 7.614369 1 C s
217 -7.151753 8 C s 39 -5.812275 2 C s
159 5.257935 6 C s 44 5.225623 2 C px
277 -5.132190 10 C py 190 -4.392565 7 C py
304 -3.751925 11 C s 219 -3.645705 8 C py
Vector 145 Occ=0.000000D+00 E= 5.989671D-01
MO Center= 6.7D-01, 1.1D+00, 2.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -12.258234 7 C s 43 -11.827694 2 C s
304 11.679983 11 C s 14 11.166385 1 C s
155 -10.007298 6 C s 184 9.589607 7 C s
159 -6.636981 6 C s 213 -6.424744 8 C s
219 5.845668 8 C py 271 5.559564 10 C s
Vector 146 Occ=0.000000D+00 E= 6.070485D-01
MO Center= 4.8D-01, 4.1D-01, 2.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 6.687650 11 C s 217 5.767935 8 C s
43 5.666536 2 C s 131 5.360875 5 C px
44 4.544981 2 C px 304 -3.953580 11 C s
160 -3.314259 6 C px 218 3.277740 8 C px
132 -3.125052 5 C py 188 2.826713 7 C s
Vector 147 Occ=0.000000D+00 E= 6.129335D-01
MO Center= 5.1D-01, 2.4D-01, 4.2D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.470863 1 C s 39 5.358100 2 C s
300 -5.288499 11 C s 44 4.997365 2 C px
43 -4.924402 2 C s 242 4.932940 9 C s
184 -4.707413 7 C s 159 -4.634940 6 C s
126 -4.235922 5 C s 155 3.941313 6 C s
Vector 148 Occ=0.000000D+00 E= 6.251721D-01
MO Center= 1.2D+00, 7.1D-01, 2.1D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 11.880732 8 C s 159 -9.931595 6 C s
43 -7.641395 2 C s 213 -6.801787 8 C s
304 6.292128 11 C s 189 -5.540163 7 C px
219 5.531619 8 C py 126 -5.400469 5 C s
39 -5.157520 2 C s 160 -5.114573 6 C px
Vector 149 Occ=0.000000D+00 E= 6.321866D-01
MO Center= 5.5D-01, 2.4D-01, 3.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.888676 1 C s 43 -11.589759 2 C s
213 -11.196670 8 C s 217 10.776496 8 C s
184 9.383388 7 C s 242 7.402238 9 C s
160 -6.995976 6 C px 450 -6.461353 21 H s
271 -5.845758 10 C s 159 -5.110344 6 C s
Vector 150 Occ=0.000000D+00 E= 6.363154D-01
MO Center= -9.8D-02, 1.7D-01, 6.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.936531 5 C s 10 7.793271 1 C s
155 -6.638508 6 C s 184 6.654265 7 C s
39 -6.084642 2 C s 14 5.884562 1 C s
300 5.086224 11 C s 159 -3.903971 6 C s
213 -3.772085 8 C s 43 -2.975653 2 C s
Vector 151 Occ=0.000000D+00 E= 6.395636D-01
MO Center= 3.3D-01, 1.3D-01, 2.4D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.723835 1 C s 43 -13.410580 2 C s
304 -10.875112 11 C s 188 10.629332 7 C s
217 6.945820 8 C s 300 -6.713896 11 C s
39 -6.481265 2 C s 44 5.174001 2 C px
450 -5.187257 21 H s 362 4.889548 13 O s
Vector 152 Occ=0.000000D+00 E= 6.440776D-01
MO Center= 1.2D+00, 8.4D-01, 5.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 11.590910 11 C s 131 9.607257 5 C px
190 9.605867 7 C py 159 -9.480022 6 C s
247 7.682334 9 C px 188 -6.875363 7 C s
218 -6.851580 8 C px 160 -6.567176 6 C px
43 6.104566 2 C s 217 5.598551 8 C s
Vector 153 Occ=0.000000D+00 E= 6.492742D-01
MO Center= 2.2D-01, 3.0D-01, 1.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.424970 1 C s 43 -13.569382 2 C s
159 11.525472 6 C s 304 -11.553034 11 C s
217 -10.527197 8 C s 190 -9.900122 7 C py
160 7.852785 6 C px 10 7.247630 1 C s
155 -6.854405 6 C s 213 6.754334 8 C s
Vector 154 Occ=0.000000D+00 E= 6.571510D-01
MO Center= -9.6D-01, 6.3D-01, -1.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 26.400111 1 C s 43 -17.518445 2 C s
217 9.778510 8 C s 159 -9.503241 6 C s
44 8.042924 2 C px 188 -8.063931 7 C s
190 7.938055 7 C py 10 7.367276 1 C s
304 7.068382 11 C s 160 -6.060275 6 C px
Vector 155 Occ=0.000000D+00 E= 6.708914D-01
MO Center= 1.4D+00, 1.0D+00, 2.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 10.482471 8 C px 161 -9.409935 6 C py
14 8.750616 1 C s 184 -7.374849 7 C s
304 -7.006510 11 C s 242 6.687210 9 C s
188 6.611478 7 C s 247 -6.009037 9 C px
430 -5.403677 19 H s 431 -5.236421 19 H s
Vector 156 Occ=0.000000D+00 E= 6.735045D-01
MO Center= 5.1D-01, 7.8D-02, -3.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -13.162057 2 C s 14 12.204564 1 C s
217 -11.763645 8 C s 159 6.655755 6 C s
160 6.554972 6 C px 189 6.430096 7 C px
39 -5.888805 2 C s 248 5.461548 9 C py
188 -5.279449 7 C s 242 -4.998431 9 C s
Vector 157 Occ=0.000000D+00 E= 6.766185D-01
MO Center= 1.2D+00, -1.6D-01, 6.2D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 16.317096 8 C s 14 12.866634 1 C s
159 -12.228461 6 C s 189 -10.760995 7 C px
219 10.299227 8 C py 39 -8.424301 2 C s
248 -7.846048 9 C py 126 -7.653587 5 C s
131 7.595481 5 C px 247 7.621778 9 C px
Vector 158 Occ=0.000000D+00 E= 6.786759D-01
MO Center= 2.4D-01, 5.7D-01, -2.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 14.955777 8 C s 159 -11.187054 6 C s
213 -11.231642 8 C s 189 -7.985543 7 C px
39 6.325987 2 C s 155 5.827844 6 C s
300 4.829652 11 C s 126 4.714106 5 C s
160 -4.720133 6 C px 132 -4.461508 5 C py
Vector 159 Occ=0.000000D+00 E= 6.928649D-01
MO Center= 1.1D+00, 4.5D-02, 2.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 14.138482 5 C s 188 10.269208 7 C s
242 9.356131 9 C s 300 9.195350 11 C s
248 -8.267520 9 C py 184 -7.785737 7 C s
43 -7.542964 2 C s 304 -6.929762 11 C s
218 -6.849122 8 C px 276 -6.525005 10 C px
Vector 160 Occ=0.000000D+00 E= 6.945577D-01
MO Center= 6.3D-01, 5.4D-01, -8.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.482228 1 C s 43 -12.707272 2 C s
155 6.987339 6 C s 44 5.602700 2 C px
213 -5.063423 8 C s 131 -4.757712 5 C px
161 4.362972 6 C py 184 -4.129553 7 C s
271 4.131398 10 C s 218 -4.099912 8 C px
Vector 161 Occ=0.000000D+00 E= 7.028536D-01
MO Center= 7.6D-01, 7.1D-01, 2.2D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.166927 8 C s 155 -5.521085 6 C s
126 4.857678 5 C s 450 -4.219655 21 H s
131 4.130497 5 C px 39 4.002023 2 C s
271 -3.836321 10 C s 10 -3.638695 1 C s
188 3.366131 7 C s 300 3.073075 11 C s
Vector 162 Occ=0.000000D+00 E= 7.090919D-01
MO Center= 9.4D-01, -1.9D-01, 3.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 16.556984 11 C s 242 9.815396 9 C s
271 -9.799616 10 C s 362 -9.780948 13 O s
184 -9.605671 7 C s 450 6.582077 21 H s
277 -5.898073 10 C py 190 -5.194894 7 C py
188 4.639114 7 C s 296 -4.323128 11 C s
Vector 163 Occ=0.000000D+00 E= 7.188458D-01
MO Center= 1.2D+00, 4.5D-02, 1.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 18.766985 8 C s 160 -15.197798 6 C px
188 14.464149 7 C s 304 -10.606844 11 C s
213 -10.536451 8 C s 130 -10.031120 5 C s
300 -10.011947 11 C s 276 -8.709412 10 C px
159 -8.483937 6 C s 218 -8.309671 8 C px
Vector 164 Occ=0.000000D+00 E= 7.254007D-01
MO Center= 4.3D-02, 1.4D-01, -8.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.258257 2 C s 126 4.980056 5 C s
271 4.869517 10 C s 155 -4.634221 6 C s
362 4.429057 13 O s 131 4.294428 5 C px
184 4.013939 7 C s 450 -3.516035 21 H s
10 -3.305661 1 C s 217 3.159477 8 C s
Vector 165 Occ=0.000000D+00 E= 7.420552D-01
MO Center= -3.3D-01, 5.9D-02, 2.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.682695 1 C s 43 -8.913159 2 C s
304 -8.393504 11 C s 188 6.821449 7 C s
10 -6.221955 1 C s 271 5.815968 10 C s
242 -5.730403 9 C s 217 5.139881 8 C s
362 4.635553 13 O s 160 -4.489775 6 C px
Vector 166 Occ=0.000000D+00 E= 7.523005D-01
MO Center= 5.6D-01, -1.6D-01, -1.0D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.502084 2 C s 131 7.010750 5 C px
271 -6.644199 10 C s 155 5.370089 6 C s
10 -4.017142 1 C s 301 3.910426 11 C px
242 -3.808735 9 C s 213 3.618149 8 C s
44 3.564046 2 C px 14 3.520658 1 C s
Vector 167 Occ=0.000000D+00 E= 7.560450D-01
MO Center= 1.2D+00, -4.5D-02, 1.3D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.938855 1 C s 43 -7.547769 2 C s
217 -6.560180 8 C s 160 5.162380 6 C px
271 -5.044125 10 C s 450 5.040089 21 H s
188 -3.981747 7 C s 130 3.264485 5 C s
159 3.247156 6 C s 302 2.863954 11 C py
Vector 168 Occ=0.000000D+00 E= 7.644825D-01
MO Center= 4.5D-01, -8.6D-01, 2.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 8.342920 11 C s 188 -7.772535 7 C s
14 7.676666 1 C s 302 -7.483600 11 C py
184 6.508745 7 C s 273 -5.967423 10 C py
272 -5.556058 10 C px 43 -5.315576 2 C s
243 -5.039524 9 C px 213 -4.415751 8 C s
Vector 169 Occ=0.000000D+00 E= 7.741344D-01
MO Center= -6.6D-01, 1.5D-01, 1.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 20.784643 8 C s 159 -13.759124 6 C s
10 -13.538687 1 C s 160 -13.120769 6 C px
190 9.563971 7 C py 39 8.891598 2 C s
304 8.264738 11 C s 218 -7.904962 8 C px
189 -7.605124 7 C px 102 -7.408239 4 O px
Vector 170 Occ=0.000000D+00 E= 7.843968D-01
MO Center= -5.4D-01, 3.9D-01, 8.3D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 8.570271 7 C s 242 8.163015 9 C s
304 -8.061744 11 C s 126 7.850628 5 C s
271 -7.168692 10 C s 213 -5.473707 8 C s
190 -5.337480 7 C py 132 -5.168055 5 C py
276 -4.992408 10 C px 39 -4.839234 2 C s
Vector 171 Occ=0.000000D+00 E= 8.006528D-01
MO Center= 1.3D+00, 6.9D-01, 2.8D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.360955 5 C s 242 10.337783 9 C s
159 9.615413 6 C s 188 7.762950 7 C s
271 -7.708729 10 C s 304 -7.742534 11 C s
39 7.355826 2 C s 184 7.265692 7 C s
155 -6.918857 6 C s 217 -6.517971 8 C s
Vector 172 Occ=0.000000D+00 E= 8.029059D-01
MO Center= 1.1D+00, 3.0D-01, 1.6D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -10.550510 6 C s 126 10.098457 5 C s
271 -8.279205 10 C s 188 5.801885 7 C s
14 -5.709590 1 C s 184 5.665818 7 C s
159 5.465154 6 C s 247 -5.290091 9 C px
304 -5.146820 11 C s 213 -4.962993 8 C s
Vector 173 Occ=0.000000D+00 E= 8.227159D-01
MO Center= 6.0D-01, 5.9D-01, 2.1D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 17.736372 8 C s 126 13.296578 5 C s
159 -10.441167 6 C s 160 -10.483964 6 C px
101 -9.907574 4 O s 39 8.553724 2 C s
189 -8.070646 7 C px 271 -6.861207 10 C s
10 -6.733845 1 C s 14 -6.568107 1 C s
Vector 174 Occ=0.000000D+00 E= 8.407887D-01
MO Center= -4.8D-01, 9.8D-02, 6.6D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -9.440856 10 C s 101 9.001743 4 O s
217 8.579281 8 C s 39 -5.793418 2 C s
160 -5.542183 6 C px 10 4.601013 1 C s
43 -4.592384 2 C s 185 4.163330 7 C px
41 4.055799 2 C py 156 3.976777 6 C px
Vector 175 Occ=0.000000D+00 E= 8.606365D-01
MO Center= -1.1D+00, 8.6D-02, 3.3D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.085947 2 C s 14 -7.013610 1 C s
10 4.387358 1 C s 188 4.304491 7 C s
300 -3.676205 11 C s 242 -3.428894 9 C s
40 3.097414 2 C px 271 3.079480 10 C s
304 -2.831520 11 C s 301 -2.702290 11 C px
Vector 176 Occ=0.000000D+00 E= 8.663848D-01
MO Center= -1.5D-01, -2.2D-01, 1.5D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 14.715022 8 C s 188 12.636321 7 C s
304 -10.594755 11 C s 43 -9.231291 2 C s
39 -9.105377 2 C s 160 -9.092667 6 C px
362 9.032408 13 O s 10 7.410313 1 C s
301 6.999993 11 C px 300 -5.253428 11 C s
Vector 177 Occ=0.000000D+00 E= 8.754210D-01
MO Center= -1.9D+00, 3.6D-02, -8.9D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.633043 2 C s 10 5.833371 1 C s
450 5.738825 21 H s 101 -5.510013 4 O s
14 -5.480624 1 C s 362 -5.091242 13 O s
131 4.916728 5 C px 40 3.508933 2 C px
104 3.348190 4 O pz 155 3.358881 6 C s
Vector 178 Occ=0.000000D+00 E= 8.878090D-01
MO Center= -1.0D+00, 2.8D-01, -4.4D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 8.261747 5 C py 272 -8.265550 10 C px
155 -6.909472 6 C s 217 6.711749 8 C s
242 5.565141 9 C s 159 -4.958465 6 C s
304 4.591220 11 C s 160 -4.102072 6 C px
300 4.050826 11 C s 184 3.900056 7 C s
Vector 179 Occ=0.000000D+00 E= 8.922936D-01
MO Center= 3.4D-01, -4.0D-01, 2.4D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.182122 6 C s 217 -4.828087 8 C s
14 4.750842 1 C s 159 3.565688 6 C s
271 3.554597 10 C s 301 3.526468 11 C px
126 -3.489009 5 C s 128 -3.448961 5 C py
160 3.451452 6 C px 10 3.347790 1 C s
Vector 180 Occ=0.000000D+00 E= 8.991708D-01
MO Center= 6.6D-01, 2.5D-01, 1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 14.229433 10 C s 155 -8.074374 6 C s
300 -7.700379 11 C s 126 5.546720 5 C s
242 -5.551216 9 C s 243 5.242673 9 C px
273 -4.817384 10 C py 301 -4.714299 11 C px
131 -4.235923 5 C px 186 -4.040328 7 C py
Vector 181 Occ=0.000000D+00 E= 9.381633D-01
MO Center= 2.0D-01, 2.1D-01, 1.8D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 10.144009 8 C s 271 9.193663 10 C s
14 7.750791 1 C s 155 -7.683655 6 C s
43 -6.830955 2 C s 39 -6.540992 2 C s
128 5.718297 5 C py 188 5.550175 7 C s
101 5.498788 4 O s 160 -5.326583 6 C px
Vector 182 Occ=0.000000D+00 E= 9.557579D-01
MO Center= -7.9D-01, -6.8D-02, 7.8D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 7.184587 8 C s 188 6.124980 7 C s
160 -5.696157 6 C px 131 5.357509 5 C px
101 -4.668004 4 O s 304 -4.114391 11 C s
130 -3.939233 5 C s 242 3.861094 9 C s
276 -3.789252 10 C px 272 -3.735308 10 C px
Vector 183 Occ=0.000000D+00 E= 9.596476D-01
MO Center= 3.0D-01, 3.2D-01, 3.0D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.225801 4 O s 242 -5.573999 9 C s
272 5.579465 10 C px 14 5.232423 1 C s
243 5.138632 9 C px 128 -5.095773 5 C py
156 -4.919537 6 C px 127 4.454066 5 C px
214 -4.457374 8 C px 304 -4.276462 11 C s
Vector 184 Occ=0.000000D+00 E= 9.682291D-01
MO Center= -4.0D-01, 5.5D-01, 2.6D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.736198 5 C s 273 -7.608380 10 C py
127 6.740778 5 C px 271 -6.157924 10 C s
128 -5.030118 5 C py 272 5.015408 10 C px
188 4.378105 7 C s 362 -4.320434 13 O s
304 -3.596492 11 C s 450 3.346650 21 H s
Vector 185 Occ=0.000000D+00 E= 9.824825D-01
MO Center= 7.0D-01, 2.4D-01, 2.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -6.973928 9 C s 126 6.578358 5 C s
272 5.806111 10 C px 213 4.618477 8 C s
217 4.406009 8 C s 243 4.146248 9 C px
188 4.016226 7 C s 101 -3.787775 4 O s
214 -3.350930 8 C px 304 -3.276655 11 C s
Vector 186 Occ=0.000000D+00 E= 9.857876D-01
MO Center= -2.7D-01, 6.6D-01, 1.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.959098 5 C s 43 -7.491533 2 C s
14 6.518606 1 C s 242 -6.245275 9 C s
272 5.796691 10 C px 271 -5.607670 10 C s
128 -5.458026 5 C py 217 4.616675 8 C s
156 -4.452914 6 C px 159 -4.146851 6 C s
Vector 187 Occ=0.000000D+00 E= 1.013795D+00
MO Center= 2.0D-01, -4.3D-01, 1.6D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 10.686462 10 C px 188 6.952809 7 C s
128 -6.296246 5 C py 301 -6.316902 11 C px
101 -5.830877 4 O s 126 5.673860 5 C s
243 5.619157 9 C px 304 -5.496281 11 C s
242 -5.337925 9 C s 362 -5.359665 13 O s
Vector 188 Occ=0.000000D+00 E= 1.025859D+00
MO Center= -1.2D+00, 6.8D-02, 2.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.357349 2 C s 14 -7.065480 1 C s
39 5.137015 2 C s 300 4.529935 11 C s
126 4.227674 5 C s 304 -4.052629 11 C s
101 -3.979589 4 O s 272 3.986273 10 C px
159 3.915102 6 C s 190 -3.826408 7 C py
Vector 189 Occ=0.000000D+00 E= 1.028355D+00
MO Center= 4.2D-01, -1.9D-02, 1.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.065650 7 C s 213 -4.450233 8 C s
242 4.344637 9 C s 271 -4.056050 10 C s
300 3.978864 11 C s 214 3.637513 8 C px
155 -3.095134 6 C s 186 -2.991564 7 C py
243 -2.901051 9 C px 273 2.566487 10 C py
Vector 190 Occ=0.000000D+00 E= 1.033573D+00
MO Center= -1.3D-01, -2.9D-01, 4.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 13.937779 10 C s 184 -10.425155 7 C s
213 7.667199 8 C s 126 -7.284718 5 C s
155 6.820828 6 C s 300 -6.361372 11 C s
242 -5.838060 9 C s 43 -5.745347 2 C s
304 -5.597453 11 C s 186 5.123907 7 C py
Vector 191 Occ=0.000000D+00 E= 1.036600D+00
MO Center= -2.0D-01, 3.1D-01, 2.3D-04, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 11.830770 5 C s 272 10.123469 10 C px
128 -8.485061 5 C py 273 -7.825864 10 C py
242 -7.601050 9 C s 155 5.830721 6 C s
184 -4.761151 7 C s 271 -4.135236 10 C s
301 -3.795370 11 C px 244 3.295368 9 C py
Vector 192 Occ=0.000000D+00 E= 1.064276D+00
MO Center= 5.7D-01, 2.4D-01, 4.0D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.692493 5 C s 39 3.737336 2 C s
155 -2.727147 6 C s 97 -2.657726 4 O s
101 -2.610090 4 O s 131 2.146814 5 C px
273 -2.036210 10 C py 300 -2.018414 11 C s
157 1.670367 6 C py 333 1.657525 12 O s
Vector 193 Occ=0.000000D+00 E= 1.066428D+00
MO Center= 9.7D-01, -5.7D-01, 8.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 5.125732 10 C s 300 -4.635769 11 C s
101 -3.951560 4 O s 217 3.671837 8 C s
126 2.585461 5 C s 333 2.320155 12 O s
362 2.201044 13 O s 243 2.163647 9 C px
184 -2.121637 7 C s 188 2.084741 7 C s
Vector 194 Occ=0.000000D+00 E= 1.081348D+00
MO Center= -8.6D-01, -2.3D-01, 1.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 5.792566 5 C px 213 4.099387 8 C s
155 3.092924 6 C s 271 -3.048332 10 C s
272 -2.990408 10 C px 44 2.814028 2 C px
160 -2.724237 6 C px 159 -2.663124 6 C s
217 2.622902 8 C s 12 2.578251 1 C py
Vector 195 Occ=0.000000D+00 E= 1.089893D+00
MO Center= 8.2D-01, 3.4D-01, 2.3D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.240821 1 C s 43 -8.237490 2 C s
271 -6.406416 10 C s 242 5.667097 9 C s
304 -4.704918 11 C s 44 4.340322 2 C px
126 4.313415 5 C s 358 -3.475913 13 O s
155 3.191942 6 C s 300 2.925140 11 C s
Vector 196 Occ=0.000000D+00 E= 1.095009D+00
MO Center= 2.5D-01, -8.5D-01, -1.4D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 13.573633 8 C s 242 -12.335473 9 C s
159 -9.834983 6 C s 300 9.788681 11 C s
272 7.945971 10 C px 160 -6.551315 6 C px
189 -6.278636 7 C px 219 4.763874 8 C py
273 4.764832 10 C py 14 -4.678144 1 C s
Vector 197 Occ=0.000000D+00 E= 1.101073D+00
MO Center= 3.1D-01, 6.5D-01, -1.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.260694 5 C s 155 -8.395338 6 C s
184 7.154974 7 C s 43 -6.037664 2 C s
14 5.908730 1 C s 213 -5.878010 8 C s
271 -5.814380 10 C s 273 -3.870421 10 C py
72 -3.577356 3 O s 44 3.508874 2 C px
Vector 198 Occ=0.000000D+00 E= 1.109836D+00
MO Center= -3.0D-01, 7.3D-01, -2.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.237119 5 C s 271 -5.597304 10 C s
72 -4.418031 3 O s 217 -4.361531 8 C s
14 3.607962 1 C s 184 3.527843 7 C s
159 3.471772 6 C s 44 2.931205 2 C px
189 2.943408 7 C px 155 -2.849417 6 C s
Vector 199 Occ=0.000000D+00 E= 1.118121D+00
MO Center= -1.0D+00, 6.8D-01, -4.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.889598 5 C s 273 -6.147771 10 C py
127 5.591300 5 C px 217 -4.683416 8 C s
72 4.481538 3 O s 159 4.410142 6 C s
304 -4.203304 11 C s 300 -4.080754 11 C s
39 -3.589484 2 C s 155 -3.565640 6 C s
Vector 200 Occ=0.000000D+00 E= 1.122122D+00
MO Center= -1.0D-01, 5.0D-01, 3.4D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.332215 5 C s 273 -8.735451 10 C py
271 -8.440822 10 C s 127 8.344726 5 C px
43 -7.899087 2 C s 300 -7.314773 11 C s
155 -6.528781 6 C s 14 6.446519 1 C s
157 4.279359 6 C py 362 -3.079168 13 O s
Vector 201 Occ=0.000000D+00 E= 1.134901D+00
MO Center= -1.3D-01, 1.7D-01, 4.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -22.338711 9 C s 213 21.634240 8 C s
184 -19.492714 7 C s 155 18.196119 6 C s
271 14.343276 10 C s 126 -10.780885 5 C s
214 -10.266806 8 C px 186 8.522954 7 C py
244 -8.551395 9 C py 127 -8.060754 5 C px
Vector 202 Occ=0.000000D+00 E= 1.143352D+00
MO Center= -5.8D-01, 1.0D+00, -3.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.579744 7 C s 155 -6.599270 6 C s
10 -6.427705 1 C s 126 5.923487 5 C s
271 -4.969497 10 C s 188 4.833016 7 C s
213 -4.502932 8 C s 304 -4.007470 11 C s
242 3.744279 9 C s 130 -3.610138 5 C s
Vector 203 Occ=0.000000D+00 E= 1.146977D+00
MO Center= -8.9D-02, -1.2D+00, -9.3D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -14.745913 7 C s 155 14.478090 6 C s
242 -14.479432 9 C s 213 14.101446 8 C s
271 7.397396 10 C s 214 -6.756438 8 C px
126 -6.639552 5 C s 186 6.298989 7 C py
272 5.587184 10 C px 244 -4.782364 9 C py
Vector 204 Occ=0.000000D+00 E= 1.152591D+00
MO Center= -2.6D-01, -8.6D-01, 6.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 10.172977 13 O s 304 8.807510 11 C s
217 8.726441 8 C s 159 -8.258010 6 C s
126 -5.926076 5 C s 272 -5.891991 10 C px
271 5.836375 10 C s 128 4.736720 5 C py
188 -4.564002 7 C s 189 -4.560621 7 C px
Vector 205 Occ=0.000000D+00 E= 1.164403D+00
MO Center= 3.7D-01, -2.8D-01, -1.2D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 13.351057 11 C s 155 -10.664836 6 C s
213 -10.680276 8 C s 271 -7.928131 10 C s
242 7.199722 9 C s 126 5.486320 5 C s
214 5.151104 8 C px 43 5.101159 2 C s
184 5.029679 7 C s 273 4.581051 10 C py
Vector 206 Occ=0.000000D+00 E= 1.173485D+00
MO Center= -1.5D+00, 4.8D-01, -1.6D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 12.574868 5 C s 242 11.049179 9 C s
213 -9.419170 8 C s 155 -9.022928 6 C s
217 7.521994 8 C s 39 5.621206 2 C s
160 -5.097940 6 C px 271 -5.004602 10 C s
244 4.728539 9 C py 159 -4.543650 6 C s
Vector 207 Occ=0.000000D+00 E= 1.177108D+00
MO Center= 2.1D-01, -1.7D+00, -1.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 10.280298 6 C s 184 -7.781365 7 C s
271 7.132238 10 C s 213 6.854677 8 C s
333 -6.160130 12 O s 242 -5.873824 9 C s
305 5.311226 11 C px 217 5.211974 8 C s
362 4.859676 13 O s 159 -4.105055 6 C s
Vector 208 Occ=0.000000D+00 E= 1.190882D+00
MO Center= -4.7D-01, -4.7D-01, -1.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 14.773349 6 C s 126 -12.041883 5 C s
242 -11.742237 9 C s 213 11.490085 8 C s
184 -10.892592 7 C s 271 9.353750 10 C s
157 -6.488428 6 C py 186 6.159682 7 C py
188 -5.844939 7 C s 214 -5.007933 8 C px
Vector 209 Occ=0.000000D+00 E= 1.198038D+00
MO Center= 2.8D-01, -1.0D+00, -3.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 21.983412 9 C s 155 -19.942764 6 C s
184 17.475422 7 C s 271 -15.262108 10 C s
213 -12.817805 8 C s 126 9.969500 5 C s
127 8.578700 5 C px 272 -8.437174 10 C px
243 -7.501426 9 C px 304 7.259965 11 C s
Vector 210 Occ=0.000000D+00 E= 1.201521D+00
MO Center= 8.2D-01, -2.3D-01, 4.5D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.209592 8 C s 271 -5.804523 10 C s
184 4.633275 7 C s 242 4.595342 9 C s
156 -3.977615 6 C px 243 -3.681081 9 C px
238 -3.472516 9 C s 215 -3.165307 8 C py
155 -2.792820 6 C s 273 -2.557289 10 C py
Vector 211 Occ=0.000000D+00 E= 1.209412D+00
MO Center= 1.5D-02, -2.1D-01, -8.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 11.528710 9 C s 155 -10.394942 6 C s
271 6.492462 10 C s 272 -6.523573 10 C px
128 5.340992 5 C py 39 4.919854 2 C s
304 4.921550 11 C s 14 4.379402 1 C s
43 -4.185435 2 C s 126 3.957475 5 C s
Vector 212 Occ=0.000000D+00 E= 1.222079D+00
MO Center= -1.4D+00, 7.1D-01, -2.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.891790 1 C s 43 -12.687317 2 C s
217 8.821357 8 C s 184 7.040339 7 C s
126 6.461634 5 C s 271 -6.195067 10 C s
128 -4.826228 5 C py 159 -4.676577 6 C s
273 -4.620119 10 C py 68 -4.435402 3 O s
Vector 213 Occ=0.000000D+00 E= 1.227477D+00
MO Center= 5.4D-01, 4.7D-01, 1.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 23.929854 5 C s 213 -23.688886 8 C s
184 18.562984 7 C s 273 -10.771952 10 C py
242 9.753115 9 C s 214 8.577158 8 C px
271 -8.575984 10 C s 186 -8.350603 7 C py
244 8.141384 9 C py 155 -6.893210 6 C s
Vector 214 Occ=0.000000D+00 E= 1.237238D+00
MO Center= -9.8D-01, 8.2D-01, 7.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 18.714483 5 C s 213 -15.286264 8 C s
242 11.978763 9 C s 271 -10.692169 10 C s
14 8.321671 1 C s 155 -7.764758 6 C s
184 7.609555 7 C s 273 -6.534565 10 C py
127 6.053353 5 C px 157 5.442457 6 C py
Vector 215 Occ=0.000000D+00 E= 1.238056D+00
MO Center= 7.0D-02, 1.9D-02, -1.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 22.718829 10 C s 184 -19.018155 7 C s
155 16.112953 6 C s 213 13.539008 8 C s
126 -11.904199 5 C s 242 -10.812914 9 C s
300 -8.372571 11 C s 214 -6.770785 8 C px
14 6.558224 1 C s 185 5.946643 7 C px
Vector 216 Occ=0.000000D+00 E= 1.252876D+00
MO Center= -2.3D-01, 3.5D-01, -1.3D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 17.321416 5 C s 273 -14.037170 10 C py
300 -12.125617 11 C s 155 -10.102935 6 C s
213 -8.993460 8 C s 127 8.489866 5 C px
242 7.598624 9 C s 39 -7.177466 2 C s
184 6.714011 7 C s 271 -6.413905 10 C s
Vector 217 Occ=0.000000D+00 E= 1.270928D+00
MO Center= -3.6D-01, -2.9D-03, 3.0D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.841983 8 C s 217 -5.245066 8 C s
126 5.054199 5 C s 159 4.463655 6 C s
450 -4.312768 21 H s 304 -3.619422 11 C s
128 -3.589719 5 C py 10 -3.553330 1 C s
300 -3.400918 11 C s 156 -3.201618 6 C px
Vector 218 Occ=0.000000D+00 E= 1.275193D+00
MO Center= 4.3D-01, 5.9D-01, 1.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 11.859707 7 C s 155 -8.595724 6 C s
271 -7.519464 10 C s 14 6.997358 1 C s
10 5.957117 1 C s 188 -5.942370 7 C s
156 -5.413337 6 C px 217 -5.079274 8 C s
185 -4.353132 7 C px 127 4.243795 5 C px
Vector 219 Occ=0.000000D+00 E= 1.287540D+00
MO Center= 2.7D-01, 4.7D-01, 1.8D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.453507 1 C s 242 7.970370 9 C s
43 -5.054132 2 C s 44 5.058957 2 C px
155 -5.041652 6 C s 217 -5.031552 8 C s
215 4.578369 8 C py 185 -3.995295 7 C px
127 3.698490 5 C px 159 3.596328 6 C s
Vector 220 Occ=0.000000D+00 E= 1.299545D+00
MO Center= 8.8D-02, -3.3D-01, 9.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 14.380371 7 C s 304 -12.062642 11 C s
271 10.791632 10 C s 184 -8.622402 7 C s
128 6.848501 5 C py 277 -6.731793 10 C py
213 5.694344 8 C s 219 -5.668392 8 C py
246 -5.679206 9 C s 155 -5.579364 6 C s
Vector 221 Occ=0.000000D+00 E= 1.305493D+00
MO Center= 7.3D-01, 3.0D-01, 7.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.541699 5 C s 271 -9.830761 10 C s
39 -7.826135 2 C s 213 -7.815934 8 C s
215 7.028592 8 C py 244 6.720107 9 C py
242 6.213985 9 C s 272 5.499733 10 C px
185 -5.355385 7 C px 188 5.159529 7 C s
Vector 222 Occ=0.000000D+00 E= 1.320804D+00
MO Center= 6.3D-01, -4.6D-01, 1.4D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 19.558385 5 C s 271 -15.123789 10 C s
300 -14.916269 11 C s 242 9.672638 9 C s
217 -9.497535 8 C s 159 9.372637 6 C s
273 -7.964223 10 C py 14 -7.287696 1 C s
188 6.755431 7 C s 219 -5.944105 8 C py
Vector 223 Occ=0.000000D+00 E= 1.326172D+00
MO Center= 6.9D-01, 4.6D-01, 2.3D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 16.641708 5 C s 271 -6.572490 10 C s
217 -6.245632 8 C s 128 -4.571293 5 C py
10 -4.473885 1 C s 101 -4.357299 4 O s
159 4.337893 6 C s 329 -4.019337 12 O s
273 -3.802910 10 C py 122 -3.767248 5 C s
Vector 224 Occ=0.000000D+00 E= 1.335749D+00
MO Center= 9.3D-01, 6.0D-01, 2.8D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 10.806385 6 C s 184 -9.994570 7 C s
213 7.664826 8 C s 43 -6.545809 2 C s
14 5.945188 1 C s 39 -5.398883 2 C s
128 -4.687166 5 C py 127 -4.142065 5 C px
186 3.830625 7 C py 304 -3.366485 11 C s
Vector 225 Occ=0.000000D+00 E= 1.341917D+00
MO Center= 1.1D-02, 3.4D-01, 2.0D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -19.066855 10 C s 126 17.814411 5 C s
184 16.571846 7 C s 127 15.865653 5 C px
155 -12.732336 6 C s 273 -12.697325 10 C py
213 -12.444469 8 C s 39 8.431256 2 C s
97 7.818069 4 O s 156 -7.577754 6 C px
Vector 226 Occ=0.000000D+00 E= 1.355607D+00
MO Center= -1.0D+00, 5.9D-01, -3.3D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 7.331063 10 C s 39 -5.294397 2 C s
304 -4.561353 11 C s 127 -4.036588 5 C px
159 3.948525 6 C s 126 -3.835468 5 C s
217 -3.848230 8 C s 131 -3.729033 5 C px
14 -3.111560 1 C s 10 -2.978442 1 C s
Vector 227 Occ=0.000000D+00 E= 1.358457D+00
MO Center= 9.5D-01, 5.3D-01, 1.6D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.703413 7 C s 188 -4.898528 7 C s
156 -4.174005 6 C px 304 4.159472 11 C s
213 4.089842 8 C s 97 -3.932105 4 O s
217 -3.850324 8 C s 242 -3.782181 9 C s
244 -3.518016 9 C py 155 3.256081 6 C s
Vector 228 Occ=0.000000D+00 E= 1.366492D+00
MO Center= 1.3D+00, 5.6D-01, 3.2D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -11.831291 9 C s 213 11.727311 8 C s
155 -7.234175 6 C s 14 -6.067190 1 C s
43 5.153835 2 C s 244 -5.072561 9 C py
10 -4.993767 1 C s 300 4.755745 11 C s
39 -4.261385 2 C s 101 3.700439 4 O s
Vector 229 Occ=0.000000D+00 E= 1.374166D+00
MO Center= 7.5D-01, 4.9D-01, 1.4D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 10.700236 10 C s 155 -6.447558 6 C s
300 -5.069639 11 C s 156 -4.654294 6 C px
39 4.615160 2 C s 185 -4.344626 7 C px
217 -3.831006 8 C s 242 -3.816099 9 C s
184 3.671348 7 C s 159 3.235330 6 C s
Vector 230 Occ=0.000000D+00 E= 1.385319D+00
MO Center= 7.8D-01, 7.3D-02, 1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 10.360819 7 C s 215 10.051813 8 C py
213 -9.744552 8 C s 185 -9.654202 7 C px
156 -9.307059 6 C px 244 8.410407 9 C py
242 8.225683 9 C s 273 -8.215016 10 C py
217 -7.580516 8 C s 159 6.705600 6 C s
Vector 231 Occ=0.000000D+00 E= 1.401547D+00
MO Center= 4.4D-01, 1.9D-01, 1.3D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 19.628912 10 C s 242 -14.246644 9 C s
155 -12.973102 6 C s 126 7.682934 5 C s
217 -7.084133 8 C s 243 6.608192 9 C px
273 6.226290 10 C py 101 -5.538553 4 O s
128 5.236956 5 C py 188 -5.249519 7 C s
Vector 232 Occ=0.000000D+00 E= 1.410199D+00
MO Center= 1.3D-01, -1.8D-02, 1.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.256249 7 C s 39 -7.121449 2 C s
128 -4.683228 5 C py 188 -4.253709 7 C s
272 4.142103 10 C px 271 4.113569 10 C s
14 4.019715 1 C s 248 3.604532 9 C py
180 -3.263776 7 C s 217 -3.226560 8 C s
Vector 233 Occ=0.000000D+00 E= 1.417711D+00
MO Center= -4.7D-01, 9.3D-01, -2.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 12.960693 8 C s 155 11.853598 6 C s
242 -11.171446 9 C s 39 8.719972 2 C s
184 -6.685998 7 C s 186 6.408078 7 C py
128 -6.076979 5 C py 272 5.637681 10 C px
43 -5.192391 2 C s 157 -5.210704 6 C py
Vector 234 Occ=0.000000D+00 E= 1.425102D+00
MO Center= 2.2D-01, -5.0D-02, 4.7D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 13.057577 8 C s 242 -11.694610 9 C s
126 11.276260 5 C s 184 -10.625445 7 C s
214 -5.686021 8 C px 272 4.149905 10 C px
39 -3.526446 2 C s 186 3.504724 7 C py
273 -3.305430 10 C py 127 3.199919 5 C px
Vector 235 Occ=0.000000D+00 E= 1.431959D+00
MO Center= -1.5D+00, 7.5D-01, 1.3D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.228547 8 C s 271 -5.804930 10 C s
272 -5.537257 10 C px 10 5.476507 1 C s
14 5.251889 1 C s 126 4.337716 5 C s
243 -3.341982 9 C px 358 3.263222 13 O s
6 -3.002977 1 C s 97 -2.993351 4 O s
Vector 236 Occ=0.000000D+00 E= 1.434424D+00
MO Center= -1.5D+00, 4.7D-01, 6.8D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 9.751078 8 C s 184 -8.793516 7 C s
271 -7.425508 10 C s 273 -5.700590 10 C py
217 -5.237701 8 C s 127 4.995999 5 C px
128 -4.446963 5 C py 97 4.191797 4 O s
186 3.980284 7 C py 215 3.964265 8 C py
Vector 237 Occ=0.000000D+00 E= 1.443794D+00
MO Center= 7.5D-01, 4.5D-01, 1.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.535710 6 C s 184 -7.198827 7 C s
242 -6.034063 9 C s 218 -5.807101 8 C px
185 5.446451 7 C px 43 -5.404930 2 C s
156 5.341506 6 C px 14 4.352879 1 C s
213 -4.043120 8 C s 217 3.817893 8 C s
Vector 238 Occ=0.000000D+00 E= 1.452100D+00
MO Center= -5.1D-01, 2.5D-01, 1.8D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 11.831764 8 C s 242 -10.102713 9 C s
39 -8.376625 2 C s 43 -7.825715 2 C s
14 7.700482 1 C s 300 -7.688078 11 C s
271 7.384750 10 C s 159 -6.685182 6 C s
272 6.601545 10 C px 213 6.402903 8 C s
Vector 239 Occ=0.000000D+00 E= 1.456954D+00
MO Center= -1.1D+00, 6.8D-01, 7.4D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.368048 2 C s 39 7.316359 2 C s
242 -6.836036 9 C s 14 -6.143613 1 C s
272 5.920587 10 C px 300 -5.599279 11 C s
10 -5.052583 1 C s 127 4.276765 5 C px
128 -4.051296 5 C py 68 3.544270 3 O s
Vector 240 Occ=0.000000D+00 E= 1.468850D+00
MO Center= -1.6D+00, 7.5D-01, -9.5D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 7.008292 10 C s 68 6.403128 3 O s
40 -4.472108 2 C px 6 -4.264151 1 C s
242 -4.228200 9 C s 304 3.956033 11 C s
126 3.803135 5 C s 215 -3.754958 8 C py
10 3.718813 1 C s 29 -3.470018 1 C dzz
Vector 241 Occ=0.000000D+00 E= 1.482690D+00
MO Center= 2.2D-01, 3.9D-01, 1.7D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -7.691105 9 C s 128 7.107580 5 C py
271 6.780045 10 C s 39 6.222076 2 C s
184 6.146773 7 C s 126 5.526187 5 C s
215 -5.274289 8 C py 156 4.723340 6 C px
157 4.361678 6 C py 185 4.349391 7 C px
Vector 242 Occ=0.000000D+00 E= 1.517211D+00
MO Center= 4.6D-01, 6.2D-01, 2.6D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 29.492062 5 C s 271 -25.609265 10 C s
155 -23.517823 6 C s 242 14.481633 9 C s
184 12.451995 7 C s 213 -10.350491 8 C s
304 -8.846158 11 C s 188 8.638953 7 C s
159 8.397173 6 C s 190 -7.663604 7 C py
Vector 243 Occ=0.000000D+00 E= 1.520485D+00
MO Center= 5.5D-03, 6.4D-01, -4.7D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 14.325042 5 C s 271 -12.558998 10 C s
39 11.632461 2 C s 300 11.636702 11 C s
14 -10.543092 1 C s 155 -8.609827 6 C s
242 8.107189 9 C s 43 7.937253 2 C s
101 -7.505987 4 O s 10 -6.251126 1 C s
Vector 244 Occ=0.000000D+00 E= 1.523865D+00
MO Center= 9.6D-01, 1.3D+00, 3.3D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 12.215767 7 C s 213 -10.548463 8 C s
155 -10.433782 6 C s 126 8.779384 5 C s
272 6.601868 10 C px 271 -5.969797 10 C s
128 -5.609766 5 C py 304 4.741255 11 C s
131 -4.048938 5 C px 43 -4.013358 2 C s
Vector 245 Occ=0.000000D+00 E= 1.545494D+00
MO Center= 2.7D-01, -3.9D-01, 6.4D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 19.713887 5 C s 271 -12.412570 10 C s
300 9.855010 11 C s 273 -7.660833 10 C py
128 -7.157155 5 C py 362 -6.813771 13 O s
272 6.499706 10 C px 10 -5.675685 1 C s
301 -5.511699 11 C px 329 5.470950 12 O s
Vector 246 Occ=0.000000D+00 E= 1.554497D+00
MO Center= -2.0D-01, -2.0D-02, -1.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 20.486778 5 C s 271 -18.646500 10 C s
242 16.419643 9 C s 213 -11.972323 8 C s
155 -11.526452 6 C s 127 10.908698 5 C px
273 -10.882644 10 C py 184 10.764714 7 C s
10 8.879397 1 C s 14 5.662671 1 C s
Vector 247 Occ=0.000000D+00 E= 1.560745D+00
MO Center= 5.8D-02, 7.2D-01, 7.2D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.544290 5 C s 188 9.513413 7 C s
271 -9.100401 10 C s 272 8.511729 10 C px
304 -7.932596 11 C s 14 -7.017825 1 C s
10 -6.849947 1 C s 39 6.808385 2 C s
128 -5.647543 5 C py 184 -5.611498 7 C s
Vector 248 Occ=0.000000D+00 E= 1.565279D+00
MO Center= -1.3D+00, 3.7D-01, 3.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.463733 1 C s 155 10.584669 6 C s
43 -10.391714 2 C s 217 10.106656 8 C s
272 8.657177 10 C px 128 -8.038432 5 C py
159 -6.284822 6 C s 160 -6.028401 6 C px
127 -4.289949 5 C px 131 4.213338 5 C px
Vector 249 Occ=0.000000D+00 E= 1.587370D+00
MO Center= 4.2D-01, -4.0D-01, 1.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 15.851814 9 C s 217 15.487878 8 C s
213 -11.491758 8 C s 273 10.914185 10 C py
159 -10.762059 6 C s 160 -9.695363 6 C px
184 8.772879 7 C s 14 -7.760216 1 C s
128 7.121190 5 C py 272 -6.792701 10 C px
Vector 250 Occ=0.000000D+00 E= 1.605738D+00
MO Center= -1.0D+00, 5.5D-02, 6.9D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 13.885142 10 C px 128 -12.103494 5 C py
126 11.307036 5 C s 39 -8.067169 2 C s
242 -8.008899 9 C s 273 -7.741387 10 C py
14 -7.698563 1 C s 271 -7.192897 10 C s
243 6.453933 9 C px 217 -6.277030 8 C s
Vector 251 Occ=0.000000D+00 E= 1.633146D+00
MO Center= -4.8D-01, -4.4D-01, -1.7D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 18.158461 6 C s 126 -14.624775 5 C s
184 -12.928320 7 C s 242 -12.631949 9 C s
213 10.894097 8 C s 271 8.519037 10 C s
127 -8.131995 5 C px 10 7.940656 1 C s
97 -7.518091 4 O s 157 -6.305755 6 C py
Vector 252 Occ=0.000000D+00 E= 1.646121D+00
MO Center= 3.3D-01, -8.7D-01, -1.2D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.358004 1 C s 271 -5.224481 10 C s
300 4.847811 11 C s 329 3.224563 12 O s
97 -3.089229 4 O s 101 -3.100261 4 O s
40 3.000133 2 C px 184 -3.001875 7 C s
302 2.694231 11 C py 14 -2.598472 1 C s
Vector 253 Occ=0.000000D+00 E= 1.656993D+00
MO Center= 9.1D-01, -9.1D-01, -5.6D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 10.208708 10 C px 242 -8.741813 9 C s
271 8.638476 10 C s 128 -8.388314 5 C py
243 7.400772 9 C px 155 7.167040 6 C s
126 -6.013571 5 C s 300 -5.370575 11 C s
157 -5.273278 6 C py 97 -5.045729 4 O s
Vector 254 Occ=0.000000D+00 E= 1.675978D+00
MO Center= 5.4D-01, 4.1D-01, 1.7D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 12.679114 5 C s 271 -10.558294 10 C s
272 7.103820 10 C px 128 -5.275416 5 C py
302 4.925929 11 C py 10 -3.604259 1 C s
39 3.603524 2 C s 184 3.424442 7 C s
329 3.035663 12 O s 101 -2.937762 4 O s
Vector 255 Occ=0.000000D+00 E= 1.692004D+00
MO Center= 8.5D-01, 5.3D-01, 2.6D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
273 7.528680 10 C py 14 -5.250542 1 C s
128 5.211366 5 C py 43 5.088895 2 C s
271 5.044602 10 C s 127 -4.979321 5 C px
126 -4.945639 5 C s 156 4.514582 6 C px
300 4.173103 11 C s 185 2.940729 7 C px
Vector 256 Occ=0.000000D+00 E= 1.711749D+00
MO Center= -1.1D+00, 4.2D-01, -6.5D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.174968 2 C s 101 -6.862421 4 O s
126 6.353700 5 C s 10 -5.896888 1 C s
35 -4.843949 2 C s 304 -4.795126 11 C s
6 4.740992 1 C s 188 4.537276 7 C s
14 3.774595 1 C s 58 -3.783915 2 C dzz
Vector 257 Occ=0.000000D+00 E= 1.731432D+00
MO Center= -6.5D-01, 1.8D-01, 2.0D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 11.848587 5 C s 271 -8.757455 10 C s
217 6.789148 8 C s 184 6.661293 7 C s
155 -6.290996 6 C s 160 -6.076957 6 C px
242 5.495258 9 C s 39 5.178117 2 C s
188 4.721117 7 C s 127 4.408438 5 C px
Vector 258 Occ=0.000000D+00 E= 1.770462D+00
MO Center= 6.9D-01, 6.0D-01, 2.2D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 -5.788085 5 C px 39 5.754889 2 C s
273 4.788754 10 C py 101 -4.663337 4 O s
97 -4.228619 4 O s 14 -3.540379 1 C s
155 3.536414 6 C s 43 3.435933 2 C s
300 2.958459 11 C s 439 2.794903 20 H s
Vector 259 Occ=0.000000D+00 E= 1.784984D+00
MO Center= -6.3D-01, -1.9D-01, -8.7D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 4.165262 10 C s 43 -2.975233 2 C s
155 2.751079 6 C s 128 2.280301 5 C py
10 2.153400 1 C s 101 -2.025692 4 O s
169 -2.018592 6 C dxx 14 1.918330 1 C s
213 1.880909 8 C s 304 -1.731167 11 C s
Vector 260 Occ=0.000000D+00 E= 1.829911D+00
MO Center= -1.0D+00, 7.1D-01, -3.2D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 5.756095 9 C s 272 -4.979326 10 C px
128 3.796290 5 C py 271 -3.579912 10 C s
126 2.967900 5 C s 39 -2.812415 2 C s
243 -2.796807 9 C px 14 2.448046 1 C s
301 2.415705 11 C px 43 -2.401637 2 C s
Vector 261 Occ=0.000000D+00 E= 1.855555D+00
MO Center= -2.8D-01, -1.0D+00, -1.2D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.209259 5 C s 155 -4.774758 6 C s
128 4.698015 5 C py 217 4.035704 8 C s
157 3.262495 6 C py 39 3.202852 2 C s
159 -2.927227 6 C s 300 2.857578 11 C s
362 -2.696252 13 O s 14 -2.680290 1 C s
Vector 262 Occ=0.000000D+00 E= 1.891204D+00
MO Center= -5.9D-01, -3.1D-01, -2.5D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.336477 4 O s 217 5.283302 8 C s
126 -4.640192 5 C s 160 -3.917548 6 C px
450 -3.795952 21 H s 271 3.675025 10 C s
188 3.621709 7 C s 362 3.519612 13 O s
300 -3.314844 11 C s 43 -3.089594 2 C s
Vector 263 Occ=0.000000D+00 E= 1.927219D+00
MO Center= 1.5D+00, 2.0D-01, 2.4D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 7.224017 10 C px 126 6.184703 5 C s
128 -6.189020 5 C py 273 -4.721451 10 C py
271 -4.371797 10 C s 185 -4.282850 7 C px
156 -4.094119 6 C px 242 -4.110099 9 C s
243 3.931288 9 C px 213 3.884240 8 C s
Vector 264 Occ=0.000000D+00 E= 1.956423D+00
MO Center= 7.4D-01, -3.8D-01, -6.7D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 5.574090 9 C s 215 3.503495 8 C py
273 -3.322159 10 C py 185 -3.156968 7 C px
228 3.011907 8 C dxy 213 -2.824730 8 C s
155 -2.694618 6 C s 244 2.515744 9 C py
317 -2.416806 11 C dyy 314 -2.370424 11 C dxx
Vector 265 Occ=0.000000D+00 E= 1.982969D+00
MO Center= 1.2D+00, -6.0D-01, 1.1D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 8.246725 9 C s 213 -5.792626 8 C s
271 -5.516121 10 C s 257 5.422106 9 C dxy
286 4.111340 10 C dxy 273 -3.503099 10 C py
228 3.250109 8 C dxy 244 3.134747 9 C py
126 3.100494 5 C s 214 2.702336 8 C px
Vector 266 Occ=0.000000D+00 E= 2.026245D+00
MO Center= 1.5D+00, 1.4D+00, 4.5D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 13.097421 7 C s 155 -10.371045 6 C s
213 -9.965477 8 C s 242 7.980066 9 C s
199 -5.983706 7 C dxy 127 5.177883 5 C px
170 -5.108270 6 C dxy 214 5.106483 8 C px
156 -4.712943 6 C px 272 -4.697709 10 C px
Vector 267 Occ=0.000000D+00 E= 2.040575D+00
MO Center= 1.9D+00, -1.9D-01, 1.3D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 4.667430 8 C s 213 3.655291 8 C s
286 3.314176 10 C dxy 256 -2.816434 9 C dxx
159 -2.553901 6 C s 257 2.332348 9 C dxy
230 2.306889 8 C dyy 244 -2.172451 9 C py
160 -2.037466 6 C px 170 -1.951548 6 C dxy
Vector 268 Occ=0.000000D+00 E= 2.043979D+00
MO Center= -1.3D+00, 8.8D-01, -2.4D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.746444 6 C s 128 -5.203423 5 C py
242 -4.804459 9 C s 213 4.208637 8 C s
272 3.886668 10 C px 126 -3.547153 5 C s
157 -3.308421 6 C py 184 -3.242764 7 C s
217 -3.015289 8 C s 304 -2.997739 11 C s
Vector 269 Occ=0.000000D+00 E= 2.076019D+00
MO Center= -9.9D-01, -1.9D-01, -2.2D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 2.059461 10 C dxx 271 1.997881 10 C s
213 1.926361 8 C s 143 -1.721862 5 C dyy
242 -1.651821 9 C s 362 -1.590470 13 O s
184 -1.512076 7 C s 101 1.384437 4 O s
217 -1.384520 8 C s 316 1.370010 11 C dxz
Vector 270 Occ=0.000000D+00 E= 2.092717D+00
MO Center= 3.6D-01, -5.9D-01, 1.6D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 8.396388 6 C s 213 7.376096 8 C s
184 -7.269827 7 C s 242 -6.964433 9 C s
300 6.028951 11 C s 127 -5.126807 5 C px
288 4.513394 10 C dyy 238 -4.467712 9 C s
285 4.419447 10 C dxx 272 4.392962 10 C px
Vector 271 Occ=0.000000D+00 E= 2.125466D+00
MO Center= -1.1D+00, 2.0D-01, -3.2D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.094260 8 C s 97 4.950361 4 O s
160 -4.083565 6 C px 101 3.693518 4 O s
159 -3.331321 6 C s 10 -3.286144 1 C s
188 2.702823 7 C s 54 2.657113 2 C dxy
99 2.371154 4 O py 131 2.368133 5 C px
Vector 272 Occ=0.000000D+00 E= 2.164045D+00
MO Center= -3.1D-01, -5.9D-01, 1.5D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
273 4.771796 10 C py 271 4.632426 10 C s
128 4.540225 5 C py 288 4.114208 10 C dyy
439 4.057330 20 H s 127 -3.831382 5 C px
259 -3.805743 9 C dyy 126 -3.337766 5 C s
227 3.194613 8 C dxx 140 -3.044278 5 C dxx
Vector 273 Occ=0.000000D+00 E= 2.203319D+00
MO Center= 2.7D-01, -1.8D+00, -1.3D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 3.322059 11 C s 273 2.998965 10 C py
97 2.921813 4 O s 131 -2.398476 5 C px
127 -2.365757 5 C px 140 -2.174203 5 C dxx
172 2.115791 6 C dyy 288 2.095324 10 C dyy
40 -2.082779 2 C px 122 -2.033073 5 C s
Vector 274 Occ=0.000000D+00 E= 2.209596D+00
MO Center= 4.0D-01, 3.9D-01, 2.9D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 5.670519 6 C s 180 -5.551102 7 C s
409 -5.406694 17 H s 169 5.361623 6 C dxx
201 -5.070285 7 C dyy 419 4.885614 18 H s
172 4.717264 6 C dyy 97 4.562923 4 O s
257 -4.113799 9 C dxy 126 4.085110 5 C s
Vector 275 Occ=0.000000D+00 E= 2.272322D+00
MO Center= 8.1D-01, 3.8D-01, 3.3D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 10.223174 8 C dxx 429 -9.106491 19 H s
209 7.575257 8 C s 439 6.583997 20 H s
259 -6.215135 9 C dyy 201 -5.579373 7 C dyy
238 -5.532042 9 C s 419 5.055391 18 H s
180 -4.993316 7 C s 213 -4.723666 8 C s
Vector 276 Occ=0.000000D+00 E= 2.293420D+00
MO Center= -1.5D-02, 2.4D-02, 2.1D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
419 -6.924386 18 H s 201 6.661134 7 C dyy
227 -6.214724 8 C dxx 180 5.687915 7 C s
43 5.365247 2 C s 429 5.342451 19 H s
209 -4.860710 8 C s 199 4.631554 7 C dxy
14 -4.458819 1 C s 151 -4.357251 6 C s
Vector 277 Occ=0.000000D+00 E= 2.378934D+00
MO Center= 5.0D-01, -2.8D-01, 2.5D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 10.826995 6 C dxy 419 -9.885766 18 H s
184 -9.420886 7 C s 199 9.381147 7 C dxy
409 8.890653 17 H s 227 -8.461368 8 C dxx
429 8.241046 19 H s 201 7.730592 7 C dyy
213 7.264853 8 C s 257 -7.044106 9 C dxy
Vector 278 Occ=0.000000D+00 E= 2.398278D+00
MO Center= -3.8D-01, -1.3D+00, 9.1D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 11.516784 13 O s 449 -6.133104 21 H s
97 -4.937021 4 O s 360 4.739801 13 O py
242 4.567773 9 C s 213 -3.624231 8 C s
271 3.593543 10 C s 439 3.495360 20 H s
227 3.166190 8 C dxx 302 -3.134276 11 C py
Vector 279 Occ=0.000000D+00 E= 2.455772D+00
MO Center= -4.2D-01, -2.8D-01, 1.6D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.224897 5 C s 213 -7.284380 8 C s
184 7.213941 7 C s 170 -6.502515 6 C dxy
199 -5.551053 7 C dxy 419 5.309275 18 H s
257 5.158590 9 C dxy 155 -5.111408 6 C s
429 -4.920352 19 H s 409 -4.846081 17 H s
Vector 280 Occ=0.000000D+00 E= 2.477478D+00
MO Center= -1.3D-01, -8.9D-01, 1.3D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 5.907521 9 C dxy 286 5.834254 10 C dxy
358 4.609833 13 O s 242 3.681800 9 C s
439 3.580082 20 H s 126 -3.352292 5 C s
14 3.324644 1 C s 301 2.637962 11 C px
97 2.600917 4 O s 98 2.550899 4 O px
Vector 281 Occ=0.000000D+00 E= 2.507070D+00
MO Center= -1.1D+00, 4.0D-01, -5.4D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.311551 4 O s 155 -8.848518 6 C s
358 7.343912 13 O s 127 6.473683 5 C px
170 -5.351751 6 C dxy 184 5.186508 7 C s
409 -5.166159 17 H s 242 5.096576 9 C s
273 -4.659781 10 C py 140 -4.327795 5 C dxx
Vector 282 Occ=0.000000D+00 E= 2.586514D+00
MO Center= -5.8D-01, 2.9D-01, -6.8D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.244918 3 O s 329 5.459044 12 O s
242 4.581538 9 C s 213 -3.905479 8 C s
217 -3.762959 8 C s 227 3.546561 8 C dxx
184 3.393842 7 C s 238 -3.210724 9 C s
429 -3.153067 19 H s 155 -3.124992 6 C s
Vector 283 Occ=0.000000D+00 E= 2.617551D+00
MO Center= 4.3D-02, -9.4D-01, -5.1D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 8.765477 12 O s 68 -7.015700 3 O s
43 -4.909835 2 C s 126 4.379856 5 C s
14 4.005219 1 C s 213 -3.927022 8 C s
227 3.695123 8 C dxx 302 3.689258 11 C py
439 3.577028 20 H s 257 3.366563 9 C dxy
Vector 284 Occ=0.000000D+00 E= 2.634900D+00
MO Center= -1.3D+00, 6.1D-01, -1.9D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.258804 3 O s 155 3.224925 6 C s
14 3.153249 1 C s 358 -3.121425 13 O s
170 2.877052 6 C dxy 272 2.811878 10 C px
141 2.785812 5 C dxy 242 -2.753102 9 C s
140 2.509652 5 C dxx 409 2.443153 17 H s
Vector 285 Occ=0.000000D+00 E= 2.664105D+00
MO Center= 5.5D-01, -9.7D-01, -2.3D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 6.166613 12 O s 126 4.282240 5 C s
314 -3.499939 11 C dxx 140 -3.204308 5 C dxx
217 3.104487 8 C s 296 -2.999354 11 C s
331 2.794155 12 O py 159 -2.437478 6 C s
301 -2.385234 11 C px 242 -2.339827 9 C s
Vector 286 Occ=0.000000D+00 E= 2.684315D+00
MO Center= 1.4D+00, -2.3D-01, 1.3D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -2.461356 8 C s 329 -2.457411 12 O s
14 2.418976 1 C s 314 2.222517 11 C dxx
126 -2.093876 5 C s 286 1.993046 10 C dxy
44 1.814116 2 C px 257 1.691023 9 C dxy
302 -1.662314 11 C py 429 -1.645053 19 H s
Vector 287 Occ=0.000000D+00 E= 2.709366D+00
MO Center= -4.2D-01, -1.1D+00, 7.2D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 4.192755 11 C s 450 4.184998 21 H s
315 -4.108069 11 C dxy 362 -3.715754 13 O s
188 -3.395493 7 C s 449 -2.788142 21 H s
68 2.464322 3 O s 285 -2.142186 10 C dxx
141 2.099501 5 C dxy 217 -2.076314 8 C s
Vector 288 Occ=0.000000D+00 E= 2.777532D+00
MO Center= -2.4D+00, 2.4D-01, 1.2D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 2.957564 8 C s 358 -2.829287 13 O s
379 -2.757753 14 H s 304 -2.716050 11 C s
188 2.588083 7 C s 362 2.522053 13 O s
131 2.373791 5 C px 130 -2.066425 5 C s
389 1.950446 15 H s 160 -1.911359 6 C px
Vector 289 Occ=0.000000D+00 E= 2.825450D+00
MO Center= 1.8D+00, 1.0D+00, 3.4D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 1.961103 8 C s 159 -1.287997 6 C s
160 -1.283460 6 C px 183 -1.161331 7 C pz
39 -1.085310 2 C s 179 0.867051 7 C pz
241 0.863340 9 C pz 161 -0.814847 6 C py
189 -0.802676 7 C px 131 0.796074 5 C px
Vector 290 Occ=0.000000D+00 E= 2.835242D+00
MO Center= -5.0D-01, 6.8D-01, -9.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.345562 8 C s 159 -4.430020 6 C s
14 3.839103 1 C s 160 -3.521224 6 C px
131 3.271809 5 C px 97 -3.005053 4 O s
43 -2.820834 2 C s 399 -2.615086 16 H s
189 -2.585496 7 C px 190 2.367141 7 C py
Vector 291 Occ=0.000000D+00 E= 2.844892D+00
MO Center= 1.4D-02, 7.9D-01, 3.1D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.252020 8 C s 159 -4.333201 6 C s
43 -3.608911 2 C s 160 -3.203658 6 C px
189 -2.686330 7 C px 399 -2.544397 16 H s
190 2.350598 7 C py 14 2.246494 1 C s
161 -1.961235 6 C py 213 1.944017 8 C s
Vector 292 Occ=0.000000D+00 E= 2.864173D+00
MO Center= 3.6D-01, -4.4D-01, 1.9D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 3.779743 8 C s 43 -3.375463 2 C s
14 3.176899 1 C s 358 2.841669 13 O s
450 -2.416333 21 H s 155 2.269285 6 C s
188 2.229647 7 C s 429 2.130791 19 H s
304 -2.035835 11 C s 273 -1.968390 10 C py
Vector 293 Occ=0.000000D+00 E= 2.871197D+00
MO Center= 1.6D+00, 8.9D-01, 2.7D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 4.563636 8 C s 188 4.445249 7 C s
97 -3.622097 4 O s 271 3.389825 10 C s
429 3.143946 19 H s 304 -3.099595 11 C s
127 -2.885647 5 C px 419 2.628200 18 H s
409 2.469449 17 H s 160 -2.305402 6 C px
Vector 294 Occ=0.000000D+00 E= 2.898356D+00
MO Center= -1.5D-01, -6.4D-01, 1.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
450 2.815085 21 H s 39 -2.327213 2 C s
101 2.242105 4 O s 14 -1.942570 1 C s
358 -1.946355 13 O s 126 -1.911537 5 C s
217 -1.830087 8 C s 188 -1.760720 7 C s
399 -1.594385 16 H s 317 1.366775 11 C dyy
Vector 295 Occ=0.000000D+00 E= 2.913177D+00
MO Center= -1.0D+00, 5.3D-01, -2.1D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
450 2.261838 21 H s 188 -1.908048 7 C s
217 -1.642545 8 C s 304 1.554817 11 C s
271 -1.544652 10 C s 43 1.515771 2 C s
97 1.504621 4 O s 126 1.433487 5 C s
160 1.439993 6 C px 103 1.305758 4 O py
Vector 296 Occ=0.000000D+00 E= 2.930524D+00
MO Center= 2.0D-01, -4.3D-01, -6.7D-03, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 5.201610 8 C s 160 -3.279755 6 C px
188 2.798775 7 C s 155 2.707526 6 C s
14 2.445283 1 C s 101 2.443449 4 O s
159 -2.442537 6 C s 131 2.291293 5 C px
39 -2.140274 2 C s 304 -2.127198 11 C s
Vector 297 Occ=0.000000D+00 E= 2.975287D+00
MO Center= -1.2D+00, 3.3D-01, -1.4D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.557793 1 C s 43 -5.421982 2 C s
97 -2.925590 4 O s 39 2.560939 2 C s
44 2.302189 2 C px 68 -2.191047 3 O s
389 2.032788 15 H s 399 1.985754 16 H s
6 -1.786264 1 C s 188 -1.508776 7 C s
Vector 298 Occ=0.000000D+00 E= 2.989188D+00
MO Center= -4.2D-01, 3.0D-01, 9.5D-03, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.138801 2 C s 14 -6.448529 1 C s
131 2.443456 5 C px 184 -2.227483 7 C s
68 2.207726 3 O s 419 -2.178705 18 H s
188 1.830108 7 C s 130 -1.682523 5 C s
6 1.557257 1 C s 213 1.539155 8 C s
Vector 299 Occ=0.000000D+00 E= 3.001266D+00
MO Center= 1.4D+00, 5.8D-01, 2.8D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 5.170967 10 C s 126 -4.276093 5 C s
273 3.252229 10 C py 127 -3.110806 5 C px
429 -2.849702 19 H s 419 2.726074 18 H s
409 2.712484 17 H s 439 -2.486405 20 H s
156 2.350045 6 C px 244 -2.296868 9 C py
Vector 300 Occ=0.000000D+00 E= 3.065783D+00
MO Center= 1.4D+00, 7.2D-01, 2.9D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.666847 6 C s 242 3.602952 9 C s
244 2.817426 9 C py 409 2.780646 17 H s
97 2.738563 4 O s 184 -2.568425 7 C s
273 -2.284537 10 C py 157 -2.201130 6 C py
271 -2.044166 10 C s 156 1.893876 6 C px
Vector 301 Occ=0.000000D+00 E= 3.087155D+00
MO Center= -3.2D-01, 6.2D-01, 7.4D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.296393 5 C s 217 5.105251 8 C s
155 -4.714300 6 C s 97 4.686834 4 O s
68 -3.954750 3 O s 184 3.668185 7 C s
188 3.186863 7 C s 10 -3.120178 1 C s
160 -3.092665 6 C px 101 -2.952225 4 O s
Vector 302 Occ=0.000000D+00 E= 3.091907D+00
MO Center= 1.0D+00, 4.3D-01, 2.7D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 4.940788 9 C s 213 -3.578383 8 C s
439 3.530719 20 H s 155 3.481796 6 C s
217 -3.234414 8 C s 244 2.832524 9 C py
409 2.654659 17 H s 429 -2.543166 19 H s
157 -2.449794 6 C py 214 2.443963 8 C px
Vector 303 Occ=0.000000D+00 E= 3.130656D+00
MO Center= -1.1D+00, 9.5D-01, -2.1D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.076957 3 O s 72 -3.437606 3 O s
10 -2.962778 1 C s 379 2.708668 14 H s
389 2.684392 15 H s 43 2.666595 2 C s
39 2.019331 2 C s 217 1.980923 8 C s
242 1.511249 9 C s 184 1.478667 7 C s
Vector 304 Occ=0.000000D+00 E= 3.138500D+00
MO Center= 2.6D-02, 7.3D-01, 6.9D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.527093 4 O s 39 -2.275331 2 C s
68 1.817767 3 O s 131 -1.723653 5 C px
43 -1.671626 2 C s 155 -1.658450 6 C s
379 1.546078 14 H s 72 -1.335298 3 O s
101 1.313106 4 O s 127 1.181015 5 C px
Vector 305 Occ=0.000000D+00 E= 3.156253D+00
MO Center= -2.7D+00, 6.1D-01, -5.6D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
389 2.537386 15 H s 155 1.576064 6 C s
213 1.489168 8 C s 27 -1.082704 1 C dyy
379 -1.067120 14 H s 39 -1.056177 2 C s
10 -1.009580 1 C s 128 -0.960838 5 C py
272 0.898249 10 C px 13 0.857226 1 C pz
Vector 306 Occ=0.000000D+00 E= 3.163419D+00
MO Center= 4.1D-01, 3.8D-01, 2.2D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.591328 5 C s 97 6.018801 4 O s
242 5.511085 9 C s 155 -5.269729 6 C s
213 -4.610619 8 C s 271 -3.841672 10 C s
184 3.765001 7 C s 127 2.652382 5 C px
68 -2.545741 3 O s 157 2.446411 6 C py
Vector 307 Occ=0.000000D+00 E= 3.175045D+00
MO Center= 1.3D+00, 5.7D-01, 2.6D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.256532 5 C s 68 -1.508078 3 O s
43 -1.436637 2 C s 273 -1.282307 10 C py
131 -1.191410 5 C px 155 -1.121320 6 C s
213 -1.114874 8 C s 242 1.117162 9 C s
127 1.091448 5 C px 101 -1.076637 4 O s
Vector 308 Occ=0.000000D+00 E= 3.185114D+00
MO Center= -4.7D-01, 7.3D-01, -2.8D-04, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.002843 2 C s 68 3.663147 3 O s
10 3.386318 1 C s 39 2.563611 2 C s
127 2.340561 5 C px 358 2.170256 13 O s
379 -2.158677 14 H s 40 1.993150 2 C px
97 1.979140 4 O s 217 -1.949652 8 C s
Vector 309 Occ=0.000000D+00 E= 3.217925D+00
MO Center= 5.3D-01, -1.5D+00, -1.3D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 7.397180 12 O s 358 -4.540800 13 O s
272 2.564786 10 C px 362 2.367547 13 O s
333 -2.246645 12 O s 126 2.234667 5 C s
97 -2.192520 4 O s 305 2.171108 11 C px
348 -2.118179 12 O dzz 343 -1.976474 12 O dxx
Vector 310 Occ=0.000000D+00 E= 3.233999D+00
MO Center= -1.9D+00, 6.4D-01, -1.8D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.818438 3 O s 126 -3.303040 5 C s
329 -2.596460 12 O s 217 -2.374318 8 C s
10 -1.989526 1 C s 399 1.943776 16 H s
213 -1.797838 8 C s 159 1.499144 6 C s
39 -1.443966 2 C s 160 1.450895 6 C px
Vector 311 Occ=0.000000D+00 E= 3.251426D+00
MO Center= -5.0D-02, 4.8D-01, 2.8D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.489173 5 C s 97 5.317262 4 O s
127 4.199388 5 C px 184 3.543599 7 C s
271 -3.425649 10 C s 155 -3.297564 6 C s
68 3.073247 3 O s 101 -2.922310 4 O s
156 -2.459330 6 C px 409 -2.393430 17 H s
Vector 312 Occ=0.000000D+00 E= 3.284185D+00
MO Center= 1.2D+00, 5.9D-01, 2.2D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.820543 4 O s 127 2.554739 5 C px
213 -2.330805 8 C s 43 2.052368 2 C s
155 -2.039518 6 C s 271 -1.991254 10 C s
40 1.743084 2 C px 329 1.622067 12 O s
10 1.609664 1 C s 101 -1.498569 4 O s
Vector 313 Occ=0.000000D+00 E= 3.287257D+00
MO Center= -1.8D-02, -6.9D-01, 1.2D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 4.069061 12 O s 213 3.965469 8 C s
358 3.280650 13 O s 155 3.176016 6 C s
242 -3.112658 9 C s 184 -3.057751 7 C s
140 2.621881 5 C dxx 304 2.587600 11 C s
439 -2.377555 20 H s 257 -2.286012 9 C dxy
Vector 314 Occ=0.000000D+00 E= 3.298305D+00
MO Center= 5.7D-01, -5.3D-03, 1.4D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.685894 6 C s 126 1.925603 5 C s
329 -1.437394 12 O s 101 -1.399226 4 O s
358 1.395233 13 O s 419 -1.341806 18 H s
286 -1.245994 10 C dxy 14 1.224151 1 C s
300 -1.223831 11 C s 242 -1.151584 9 C s
Vector 315 Occ=0.000000D+00 E= 3.315613D+00
MO Center= 1.2D+00, 5.3D-01, 1.6D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.382041 6 C s 184 -3.700156 7 C s
68 -3.215007 3 O s 358 2.482053 13 O s
43 -2.457712 2 C s 300 -2.447024 11 C s
14 2.276669 1 C s 97 -2.017314 4 O s
429 1.905097 19 H s 271 1.869974 10 C s
Vector 316 Occ=0.000000D+00 E= 3.329961D+00
MO Center= 1.0D+00, -1.4D-01, 1.8D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.661990 5 C s 273 -3.194437 10 C py
43 -3.013336 2 C s 128 -2.562074 5 C py
131 -2.483182 5 C px 217 -2.474735 8 C s
300 -2.348438 11 C s 39 -2.286126 2 C s
155 2.218336 6 C s 159 1.928870 6 C s
Vector 317 Occ=0.000000D+00 E= 3.340903D+00
MO Center= 7.5D-01, -2.1D-01, 1.3D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -2.918397 8 C s 217 2.918658 8 C s
126 2.814599 5 C s 14 -2.149219 1 C s
329 1.911236 12 O s 272 1.764196 10 C px
188 1.581107 7 C s 419 1.570640 18 H s
184 -1.494526 7 C s 127 -1.476915 5 C px
Vector 318 Occ=0.000000D+00 E= 3.346573D+00
MO Center= 7.4D-02, 2.4D-01, 3.0D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.289449 5 C s 273 -3.208213 10 C py
272 2.797456 10 C px 128 -2.306668 5 C py
188 1.745080 7 C s 127 1.685444 5 C px
184 -1.688871 7 C s 301 -1.620394 11 C px
358 -1.621637 13 O s 271 -1.463705 10 C s
Vector 319 Occ=0.000000D+00 E= 3.362672D+00
MO Center= 4.9D-01, 2.8D-01, 1.0D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.587296 9 C s 271 -3.388845 10 C s
126 -2.894512 5 C s 243 -2.804118 9 C px
184 2.781540 7 C s 272 -2.776455 10 C px
217 -2.558814 8 C s 429 -2.559193 19 H s
214 2.190443 8 C px 157 -1.604684 6 C py
Vector 320 Occ=0.000000D+00 E= 3.376984D+00
MO Center= 4.2D-01, -5.7D-01, 4.2D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.896057 5 C s 213 -3.212582 8 C s
272 2.560445 10 C px 157 2.088893 6 C py
409 -1.885417 17 H s 329 -1.784424 12 O s
39 -1.772546 2 C s 242 -1.679710 9 C s
419 1.625157 18 H s 68 1.586086 3 O s
Vector 321 Occ=0.000000D+00 E= 3.406659D+00
MO Center= 1.2D+00, 2.9D-01, 2.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.266318 6 C s 242 -6.279362 9 C s
271 -5.455560 10 C s 128 -4.279237 5 C py
272 3.702161 10 C px 213 3.610521 8 C s
157 -3.060166 6 C py 358 -2.508531 13 O s
126 -2.214567 5 C s 419 -2.192430 18 H s
Vector 322 Occ=0.000000D+00 E= 3.409881D+00
MO Center= 5.4D-01, 6.4D-01, 2.0D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.179806 5 C s 155 -4.140396 6 C s
304 3.400025 11 C s 184 2.927088 7 C s
127 2.908240 5 C px 271 -2.769353 10 C s
190 2.322492 7 C py 273 -1.992328 10 C py
159 -1.965856 6 C s 188 -1.961030 7 C s
Vector 323 Occ=0.000000D+00 E= 3.427927D+00
MO Center= 6.4D-01, 3.4D-01, 1.5D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 4.377156 13 O s 329 -3.514683 12 O s
155 2.953947 6 C s 244 2.849725 9 C py
131 -2.237224 5 C px 242 2.166291 9 C s
243 -2.107515 9 C px 214 2.050189 8 C px
218 2.038188 8 C px 157 -1.969289 6 C py
Vector 324 Occ=0.000000D+00 E= 3.437815D+00
MO Center= 9.8D-01, 6.6D-01, 2.5D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 5.051214 10 C s 273 2.868345 10 C py
127 -2.164421 5 C px 217 1.879242 8 C s
126 -1.795510 5 C s 128 1.736318 5 C py
419 1.630871 18 H s 101 -1.604361 4 O s
161 -1.588123 6 C py 440 -1.584910 20 H s
Vector 325 Occ=0.000000D+00 E= 3.452018D+00
MO Center= 3.3D-01, -7.2D-02, 1.1D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.693907 7 C s 213 -6.154269 8 C s
126 6.090140 5 C s 300 4.207951 11 C s
159 -3.666505 6 C s 217 3.549049 8 C s
409 -3.505455 17 H s 358 3.410157 13 O s
140 -2.793359 5 C dxx 271 -2.727111 10 C s
Vector 326 Occ=0.000000D+00 E= 3.466404D+00
MO Center= 6.6D-01, -9.2D-02, 1.0D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -3.026727 9 C s 10 2.887647 1 C s
126 2.385965 5 C s 127 2.313691 5 C px
156 -2.156165 6 C px 213 2.123101 8 C s
271 -1.990794 10 C s 272 1.944961 10 C px
97 1.809737 4 O s 40 1.671589 2 C px
Vector 327 Occ=0.000000D+00 E= 3.468579D+00
MO Center= 9.4D-01, 2.2D-01, 1.4D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.241990 7 C s 68 2.339927 3 O s
213 -2.265764 8 C s 409 -2.219004 17 H s
217 2.139010 8 C s 156 -1.884109 6 C px
300 1.856776 11 C s 160 -1.846175 6 C px
186 -1.791846 7 C py 273 1.709345 10 C py
Vector 328 Occ=0.000000D+00 E= 3.485765D+00
MO Center= -2.3D+00, 8.5D-01, -8.7D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.955783 1 C s 126 -4.701416 5 C s
11 3.571420 1 C px 39 -3.569302 2 C s
68 3.096100 3 O s 40 2.857780 2 C px
271 2.500221 10 C s 156 2.343277 6 C px
7 1.847735 1 C px 35 -1.818845 2 C s
Vector 329 Occ=0.000000D+00 E= 3.502520D+00
MO Center= 2.4D-01, 5.8D-01, 1.3D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.124780 5 C s 242 -4.731771 9 C s
213 4.114716 8 C s 68 -2.998604 3 O s
272 2.527488 10 C px 227 -2.217234 8 C dxx
301 -2.075225 11 C px 419 -2.063512 18 H s
315 -1.937981 11 C dxy 439 -1.940497 20 H s
Vector 330 Occ=0.000000D+00 E= 3.506260D+00
MO Center= 3.6D-01, 7.0D-01, 1.6D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.463114 1 C s 155 3.337096 6 C s
39 -2.872369 2 C s 14 2.095823 1 C s
271 -1.901134 10 C s 11 1.796759 1 C px
128 -1.799435 5 C py 126 -1.735770 5 C s
156 -1.564968 6 C px 242 1.429056 9 C s
Vector 331 Occ=0.000000D+00 E= 3.537961D+00
MO Center= -5.9D-01, 4.1D-01, -1.1D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
273 3.310359 10 C py 358 2.858674 13 O s
127 -2.402361 5 C px 217 -2.154538 8 C s
155 -2.101644 6 C s 300 2.068143 11 C s
131 -1.922596 5 C px 160 1.757631 6 C px
159 1.628722 6 C s 213 1.568687 8 C s
Vector 332 Occ=0.000000D+00 E= 3.547971D+00
MO Center= 1.9D-01, 1.2D-01, 1.1D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.678232 7 C s 242 7.833463 9 C s
155 -7.366150 6 C s 213 -6.599792 8 C s
271 -4.918913 10 C s 304 4.877586 11 C s
300 4.427943 11 C s 272 -3.868353 10 C px
214 3.263624 8 C px 188 -3.218175 7 C s
Vector 333 Occ=0.000000D+00 E= 3.565252D+00
MO Center= -4.5D-01, 7.1D-01, 1.1D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 3.917877 10 C px 126 3.599408 5 C s
300 3.351957 11 C s 127 -3.196886 5 C px
217 3.059720 8 C s 101 -2.412518 4 O s
128 -2.204044 5 C py 155 2.089194 6 C s
242 -1.877043 9 C s 159 -1.818995 6 C s
Vector 334 Occ=0.000000D+00 E= 3.567054D+00
MO Center= 9.4D-01, 3.8D-01, 2.0D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.983351 4 O s 300 -3.766155 11 C s
184 -3.465216 7 C s 127 3.409951 5 C px
273 -3.404948 10 C py 14 3.231332 1 C s
10 2.320932 1 C s 272 -2.322809 10 C px
101 2.151079 4 O s 186 2.147370 7 C py
Vector 335 Occ=0.000000D+00 E= 3.586045D+00
MO Center= -3.6D-01, 4.8D-01, 2.7D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.817811 4 O s 68 -2.000239 3 O s
213 1.987788 8 C s 217 1.758971 8 C s
42 -1.638161 2 C pz 39 -1.603703 2 C s
300 1.574342 11 C s 273 1.542447 10 C py
379 -1.546406 14 H s 131 1.455704 5 C px
Vector 336 Occ=0.000000D+00 E= 3.592162D+00
MO Center= 1.0D+00, 7.1D-01, 2.2D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.690397 3 O s 97 -2.515586 4 O s
155 2.460484 6 C s 184 -2.342709 7 C s
242 -1.845928 9 C s 101 -1.661705 4 O s
126 1.572181 5 C s 272 1.532936 10 C px
301 -1.527020 11 C px 42 1.450970 2 C pz
Vector 337 Occ=0.000000D+00 E= 3.598597D+00
MO Center= -1.0D+00, 4.4D-01, 5.0D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 2.352507 8 C s 379 2.129276 14 H s
9 -1.775081 1 C pz 126 -1.745080 5 C s
271 -1.691614 10 C s 14 1.659880 1 C s
43 -1.564223 2 C s 184 -1.423205 7 C s
244 -1.390104 9 C py 389 -1.342823 15 H s
Vector 338 Occ=0.000000D+00 E= 3.612081D+00
MO Center= -4.4D-01, 4.2D-01, 9.1D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 4.428418 11 C s 271 -3.681798 10 C s
273 2.742239 10 C py 126 -2.185534 5 C s
43 1.605384 2 C s 170 1.597791 6 C dxy
302 1.556119 11 C py 14 -1.529061 1 C s
128 -1.517935 5 C py 389 1.512501 15 H s
Vector 339 Occ=0.000000D+00 E= 3.619416D+00
MO Center= -5.9D-01, 1.3D-01, 4.2D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.020972 5 C s 300 -3.751345 11 C s
273 -3.240532 10 C py 184 2.442108 7 C s
379 -2.174105 14 H s 43 -2.140171 2 C s
409 -2.106502 17 H s 14 1.860171 1 C s
329 1.776684 12 O s 301 -1.746297 11 C px
Vector 340 Occ=0.000000D+00 E= 3.634538D+00
MO Center= -1.7D+00, 5.2D-01, -2.0D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.277040 4 O s 126 -4.233335 5 C s
399 3.003729 16 H s 272 -2.946738 10 C px
213 2.871604 8 C s 184 -2.327500 7 C s
358 1.994822 13 O s 8 -1.790676 1 C py
68 1.782079 3 O s 12 -1.704589 1 C py
Vector 341 Occ=0.000000D+00 E= 3.638558D+00
MO Center= 5.4D-01, 1.3D-01, 1.0D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 5.262143 9 C s 155 -4.775728 6 C s
300 -4.530526 11 C s 272 -3.637028 10 C px
273 -3.542620 10 C py 126 3.506969 5 C s
358 2.841947 13 O s 128 2.410909 5 C py
243 -2.297246 9 C px 302 -2.280249 11 C py
Vector 342 Occ=0.000000D+00 E= 3.650218D+00
MO Center= 4.4D-01, 4.1D-01, 1.2D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.574118 4 O s 126 3.490367 5 C s
358 -2.675018 13 O s 409 -2.469338 17 H s
151 2.443221 6 C s 155 -2.435138 6 C s
329 2.252292 12 O s 14 -2.199449 1 C s
419 2.013340 18 H s 172 1.938089 6 C dyy
Vector 343 Occ=0.000000D+00 E= 3.666327D+00
MO Center= -3.8D-01, 4.7D-01, 1.3D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 5.117920 8 C s 160 -3.548903 6 C px
126 3.366744 5 C s 170 -3.081590 6 C dxy
213 3.089769 8 C s 188 3.063613 7 C s
159 -2.988150 6 C s 184 -2.947169 7 C s
140 -2.361223 5 C dxx 190 2.347446 7 C py
Vector 344 Occ=0.000000D+00 E= 3.694516D+00
MO Center= 7.4D-01, 2.0D-01, 1.0D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 3.818818 10 C s 155 -2.684668 6 C s
68 -2.618400 3 O s 128 2.386291 5 C py
304 -2.004490 11 C s 217 -1.903553 8 C s
159 1.850822 6 C s 184 1.726569 7 C s
244 1.646014 9 C py 302 -1.637685 11 C py
Vector 345 Occ=0.000000D+00 E= 3.723078D+00
MO Center= 7.1D-01, -1.6D-01, 1.4D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -6.539235 7 C s 155 5.980832 6 C s
213 5.375009 8 C s 242 -4.147190 9 C s
273 3.872254 10 C py 126 -3.453707 5 C s
127 -3.368003 5 C px 217 3.177535 8 C s
271 3.128304 10 C s 244 -2.811951 9 C py
Vector 346 Occ=0.000000D+00 E= 3.728230D+00
MO Center= 7.3D-01, 5.2D-01, 2.3D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 10.716076 9 C s 126 10.542072 5 C s
213 -10.358233 8 C s 184 10.302825 7 C s
271 -9.198666 10 C s 155 -8.965117 6 C s
273 -6.733804 10 C py 127 4.988166 5 C px
186 -4.532791 7 C py 214 4.491896 8 C px
Vector 347 Occ=0.000000D+00 E= 3.766137D+00
MO Center= 7.6D-01, 6.2D-02, 1.6D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.564373 9 C s 271 -5.749969 10 C s
213 -3.467563 8 C s 272 -3.178651 10 C px
39 3.019482 2 C s 329 -2.763849 12 O s
300 2.667983 11 C s 199 2.526900 7 C dxy
358 2.358805 13 O s 409 -2.297919 17 H s
Vector 348 Occ=0.000000D+00 E= 3.778191D+00
MO Center= -2.9D-01, 6.8D-01, -2.2D-03, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.151600 2 C s 188 3.495566 7 C s
155 -3.021619 6 C s 217 2.544163 8 C s
160 -2.434898 6 C px 126 2.368168 5 C s
43 2.243128 2 C s 157 2.241453 6 C py
14 -2.189367 1 C s 127 2.145982 5 C px
Vector 349 Occ=0.000000D+00 E= 3.804388D+00
MO Center= 9.4D-01, 4.0D-01, 2.6D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.193575 4 O s 429 3.160506 19 H s
217 3.121528 8 C s 227 -3.027948 8 C dxx
242 2.763790 9 C s 439 -2.690481 20 H s
213 -2.436914 8 C s 300 -2.414883 11 C s
419 -2.383255 18 H s 358 2.315091 13 O s
Vector 350 Occ=0.000000D+00 E= 3.810043D+00
MO Center= -8.1D-01, 3.9D-01, 4.0D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.978480 6 C s 213 4.457440 8 C s
126 -4.327662 5 C s 242 -3.261263 9 C s
97 3.238832 4 O s 184 -3.064351 7 C s
14 -2.756998 1 C s 199 -2.576947 7 C dxy
286 2.562970 10 C dxy 39 2.493366 2 C s
Vector 351 Occ=0.000000D+00 E= 3.823265D+00
MO Center= -1.3D+00, 1.9D-02, -3.9D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 2.923258 8 C s 271 2.800929 10 C s
329 2.729317 12 O s 97 -2.584682 4 O s
300 -2.317045 11 C s 272 2.302783 10 C px
242 -2.185649 9 C s 155 2.145024 6 C s
302 2.101394 11 C py 14 2.074048 1 C s
Vector 352 Occ=0.000000D+00 E= 3.828825D+00
MO Center= 5.4D-01, 5.9D-01, 2.3D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 5.808523 5 C px 273 -5.020890 10 C py
271 -4.500034 10 C s 213 -4.255411 8 C s
300 -3.982937 11 C s 101 3.659922 4 O s
242 3.505540 9 C s 184 3.275803 7 C s
217 3.135071 8 C s 97 2.569836 4 O s
Vector 353 Occ=0.000000D+00 E= 3.846099D+00
MO Center= -1.5D-01, 4.6D-01, 5.6D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 12.611011 9 C s 184 12.338883 7 C s
271 -12.257707 10 C s 213 -12.188359 8 C s
155 -11.124561 6 C s 126 9.074547 5 C s
214 5.731732 8 C px 244 5.208712 9 C py
127 4.755258 5 C px 217 -4.642431 8 C s
Vector 354 Occ=0.000000D+00 E= 3.856237D+00
MO Center= 6.1D-01, 1.8D-01, 1.9D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
429 -4.874527 19 H s 227 4.450052 8 C dxx
199 -4.257636 7 C dxy 122 3.965260 5 C s
257 3.849440 9 C dxy 143 3.593442 5 C dyy
419 3.486035 18 H s 39 -3.151739 2 C s
286 3.118433 10 C dxy 439 2.988498 20 H s
Vector 355 Occ=0.000000D+00 E= 3.912452D+00
MO Center= -2.1D+00, 6.5D-01, -1.7D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.984033 5 C s 271 -6.223234 10 C s
97 -4.223753 4 O s 272 3.602044 10 C px
184 3.343904 7 C s 213 -3.265576 8 C s
155 -3.175869 6 C s 128 -2.455994 5 C py
358 -2.371083 13 O s 188 2.233129 7 C s
Vector 356 Occ=0.000000D+00 E= 3.940086D+00
MO Center= 3.6D-01, -5.3D-02, 2.0D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -15.699341 10 C s 126 14.511499 5 C s
155 -9.496812 6 C s 213 -9.046353 8 C s
184 8.816694 7 C s 242 8.145886 9 C s
273 -6.929916 10 C py 127 6.544575 5 C px
257 -4.781158 9 C dxy 170 4.640071 6 C dxy
Vector 357 Occ=0.000000D+00 E= 3.948232D+00
MO Center= -5.9D-01, -5.2D-01, 2.8D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.716439 5 C s 155 -5.869595 6 C s
271 -4.542786 10 C s 184 3.887359 7 C s
257 -3.232532 9 C dxy 43 -2.539196 2 C s
217 2.539195 8 C s 122 -2.520433 5 C s
227 -2.497598 8 C dxx 429 2.432120 19 H s
Vector 358 Occ=0.000000D+00 E= 3.967434D+00
MO Center= 2.4D+00, 1.1D+00, 3.3D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 3.996880 10 C s 126 -3.233576 5 C s
155 2.250251 6 C s 242 -2.135322 9 C s
184 -1.823701 7 C s 213 1.808929 8 C s
257 1.279966 9 C dxy 199 -1.045440 7 C dxy
214 -1.045917 8 C px 157 -1.025306 6 C py
Vector 359 Occ=0.000000D+00 E= 3.978490D+00
MO Center= -2.2D+00, 3.4D-01, 1.0D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.302581 5 C s 271 -3.138976 10 C s
97 -2.272198 4 O s 242 2.016180 9 C s
14 1.859437 1 C s 243 -1.609780 9 C px
155 -1.519922 6 C s 184 1.521335 7 C s
213 -1.368658 8 C s 302 1.202694 11 C py
Vector 360 Occ=0.000000D+00 E= 4.004004D+00
MO Center= 2.0D+00, 9.7D-01, 3.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 1.771090 9 C s 271 -1.404393 10 C s
272 -1.130803 10 C px 315 1.108071 11 C dxy
126 1.068124 5 C s 155 -0.965305 6 C s
184 0.894992 7 C s 301 0.830295 11 C px
285 0.789624 10 C dxx 362 0.773988 13 O s
Vector 361 Occ=0.000000D+00 E= 4.007519D+00
MO Center= 1.1D-01, -1.2D+00, -3.0D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.269554 9 C s 272 -4.304969 10 C px
155 -3.248280 6 C s 213 -3.242747 8 C s
271 -2.986640 10 C s 184 2.959764 7 C s
301 2.535723 11 C px 243 -2.400750 9 C px
329 -2.310018 12 O s 128 2.252955 5 C py
Vector 362 Occ=0.000000D+00 E= 4.018111D+00
MO Center= 7.8D-01, 9.9D-01, 3.4D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 1.240489 9 C s 272 -1.149575 10 C px
43 1.000133 2 C s 273 0.953667 10 C py
243 -0.941337 9 C px 128 0.907050 5 C py
271 -0.854279 10 C s 141 0.806729 5 C dxy
450 0.804632 21 H s 11 -0.784210 1 C px
Vector 363 Occ=0.000000D+00 E= 4.030638D+00
MO Center= -1.6D+00, 7.0D-01, -1.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.720059 5 C s 271 -3.435549 10 C s
14 -2.905731 1 C s 273 -2.249323 10 C py
184 1.987562 7 C s 128 -1.808530 5 C py
155 -1.805091 6 C s 11 1.724626 1 C px
242 1.728849 9 C s 127 1.714947 5 C px
Vector 364 Occ=0.000000D+00 E= 4.043963D+00
MO Center= 1.7D+00, 8.6D-01, 2.8D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.275531 1 C s 43 -1.629477 2 C s
217 1.384652 8 C s 242 -1.248246 9 C s
131 1.099559 5 C px 184 -1.079894 7 C s
160 -1.052895 6 C px 213 1.045263 8 C s
155 0.955202 6 C s 271 0.879245 10 C s
Vector 365 Occ=0.000000D+00 E= 4.052052D+00
MO Center= 4.2D-01, 2.0D-01, 1.6D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 4.404085 11 C s 273 4.369422 10 C py
126 -3.908532 5 C s 14 -3.564686 1 C s
128 3.359019 5 C py 43 3.231044 2 C s
170 -3.213588 6 C dxy 141 3.192053 5 C dxy
127 -2.544196 5 C px 285 -2.544171 10 C dxx
Vector 366 Occ=0.000000D+00 E= 4.095865D+00
MO Center= 9.4D-01, 1.4D-01, 1.6D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 9.396409 10 C s 242 -7.018993 9 C s
126 -6.943050 5 C s 213 6.425497 8 C s
227 -5.551074 8 C dxx 429 5.343984 19 H s
257 -3.542699 9 C dxy 439 -3.340866 20 H s
209 -3.313957 8 C s 259 2.912000 9 C dyy
Vector 367 Occ=0.000000D+00 E= 4.118884D+00
MO Center= -8.9D-01, 9.2D-01, 2.8D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.152688 7 C s 271 -4.834861 10 C s
419 4.098568 18 H s 14 3.819153 1 C s
213 -3.543856 8 C s 242 3.351469 9 C s
97 -3.237715 4 O s 201 -3.233185 7 C dyy
199 -3.145045 7 C dxy 180 -3.126921 7 C s
Vector 368 Occ=0.000000D+00 E= 4.124907D+00
MO Center= -2.8D+00, 6.9D-01, -1.7D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.903733 5 C s 419 -2.173342 18 H s
199 2.112546 7 C dxy 242 -2.090452 9 C s
272 2.092237 10 C px 450 -2.088594 21 H s
128 -1.972655 5 C py 273 -1.979167 10 C py
97 1.799277 4 O s 184 -1.753745 7 C s
Vector 369 Occ=0.000000D+00 E= 4.138029D+00
MO Center= -1.5D+00, 7.9D-01, -1.5D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -9.150804 10 C s 126 8.574958 5 C s
184 7.005080 7 C s 155 -6.266212 6 C s
213 -6.081428 8 C s 242 4.977567 9 C s
14 -2.859494 1 C s 188 2.808094 7 C s
127 2.738958 5 C px 419 2.681259 18 H s
Vector 370 Occ=0.000000D+00 E= 4.149437D+00
MO Center= 1.4D+00, 3.9D-01, 2.3D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.803395 7 C s 126 5.023881 5 C s
213 -4.607452 8 C s 257 -4.063116 9 C dxy
439 -3.687471 20 H s 180 -3.204626 7 C s
141 3.157729 5 C dxy 419 3.107064 18 H s
271 -3.015591 10 C s 286 -3.000316 10 C dxy
Vector 371 Occ=0.000000D+00 E= 4.155350D+00
MO Center= -2.4D+00, 4.7D-01, 1.6D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.251549 4 O s 242 -3.659252 9 C s
184 -3.300037 7 C s 155 2.502865 6 C s
419 -2.471130 18 H s 271 2.436718 10 C s
199 2.341083 7 C dxy 213 2.246377 8 C s
170 2.024067 6 C dxy 201 2.033645 7 C dyy
Vector 372 Occ=0.000000D+00 E= 4.172043D+00
MO Center= 1.7D+00, 8.0D-01, 3.3D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 5.337990 9 C s 409 4.998783 17 H s
213 -4.903361 8 C s 155 4.460565 6 C s
439 4.212272 20 H s 170 3.309235 6 C dxy
259 -3.295221 9 C dyy 209 3.095499 8 C s
127 -2.993891 5 C px 429 -2.920870 19 H s
Vector 373 Occ=0.000000D+00 E= 4.195168D+00
MO Center= 5.8D-01, 3.0D-01, 2.8D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 9.329617 6 C s 184 -8.024839 7 C s
213 6.948386 8 C s 242 -4.457333 9 C s
300 4.056572 11 C s 288 3.542324 10 C dyy
286 3.170893 10 C dxy 126 -3.027125 5 C s
214 -2.956063 8 C px 128 -2.811994 5 C py
Vector 374 Occ=0.000000D+00 E= 4.230027D+00
MO Center= 8.8D-01, 6.6D-01, 3.2D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 10.237324 6 C s 242 -9.477407 9 C s
184 -8.972675 7 C s 213 8.598323 8 C s
126 -6.625233 5 C s 151 -4.830051 6 C s
271 4.661019 10 C s 238 4.434188 9 C s
180 4.189624 7 C s 169 -3.723974 6 C dxx
Vector 375 Occ=0.000000D+00 E= 4.260684D+00
MO Center= 1.4D-01, -2.6D-01, 2.3D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 4.576339 8 C s 184 -3.944029 7 C s
170 -3.444794 6 C dxy 217 -3.415186 8 C s
199 -3.266809 7 C dxy 68 -2.940963 3 O s
159 2.747958 6 C s 271 -2.726445 10 C s
450 2.402618 21 H s 230 -2.199712 8 C dyy
Vector 376 Occ=0.000000D+00 E= 4.269725D+00
MO Center= 1.7D+00, 9.2D-01, 3.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.083456 5 C s 213 -2.983173 8 C s
244 2.995935 9 C py 184 -2.480535 7 C s
257 -2.417087 9 C dxy 215 2.174551 8 C py
156 2.119168 6 C px 273 -2.040428 10 C py
155 -1.994927 6 C s 243 1.929896 9 C px
Vector 377 Occ=0.000000D+00 E= 4.273855D+00
MO Center= -2.0D+00, 8.3D-02, 2.3D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 2.745222 10 C s 242 -2.403453 9 C s
39 2.103574 2 C s 409 1.928802 17 H s
68 -1.808151 3 O s 10 -1.741742 1 C s
217 -1.708066 8 C s 302 1.693435 11 C py
329 1.644531 12 O s 272 1.573555 10 C px
Vector 378 Occ=0.000000D+00 E= 4.301198D+00
MO Center= 1.2D+00, 3.5D-01, 2.7D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 4.351862 10 C s 156 3.965454 6 C px
126 -3.606327 5 C s 185 3.509312 7 C px
155 3.324102 6 C s 217 2.781048 8 C s
184 -2.758944 7 C s 128 2.663967 5 C py
122 2.645501 5 C s 329 -2.485848 12 O s
Vector 379 Occ=0.000000D+00 E= 4.339674D+00
MO Center= 1.5D+00, 6.3D-01, 3.0D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 4.901642 8 C py 126 4.268465 5 C s
185 -4.035660 7 C px 243 3.939259 9 C px
300 -3.915264 11 C s 140 3.879079 5 C dxx
159 3.670263 6 C s 288 -3.587738 10 C dyy
217 -3.507751 8 C s 304 -3.482848 11 C s
Vector 380 Occ=0.000000D+00 E= 4.403713D+00
MO Center= 5.7D-01, -4.1D-02, 3.4D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 5.633879 5 C py 156 4.886961 6 C px
215 -4.721114 8 C py 185 4.583477 7 C px
213 4.462757 8 C s 242 -4.133710 9 C s
244 -3.837124 9 C py 272 -3.759773 10 C px
273 3.745188 10 C py 243 -3.334423 9 C px
Vector 381 Occ=0.000000D+00 E= 4.410436D+00
MO Center= -2.1D-01, -4.3D-01, 3.6D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 4.693874 10 C px 128 -3.726604 5 C py
185 -3.465182 7 C px 215 3.286259 8 C py
243 3.273355 9 C px 156 -3.172749 6 C px
409 -2.631749 17 H s 180 -2.255207 7 C s
126 -2.164020 5 C s 244 2.079895 9 C py
Vector 382 Occ=0.000000D+00 E= 4.444339D+00
MO Center= 1.4D+00, 4.0D-01, 3.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.181495 5 C s 217 -6.008551 8 C s
429 -5.987043 19 H s 128 -5.894986 5 C py
272 5.554597 10 C px 227 5.430247 8 C dxx
439 4.490987 20 H s 159 4.380827 6 C s
257 3.790059 9 C dxy 243 3.414382 9 C px
Vector 383 Occ=0.000000D+00 E= 4.576593D+00
MO Center= 1.2D+00, -3.0D-01, 1.6D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
439 4.950705 20 H s 170 4.788448 6 C dxy
199 3.942621 7 C dxy 300 3.541526 11 C s
184 3.189361 7 C s 259 -2.991633 9 C dyy
419 -2.963060 18 H s 409 2.657068 17 H s
217 -2.628126 8 C s 242 -2.365692 9 C s
Vector 384 Occ=0.000000D+00 E= 4.628749D+00
MO Center= 1.4D+00, 4.9D-01, 3.0D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.798548 5 C s 271 -10.064855 10 C s
242 8.384299 9 C s 213 -7.643913 8 C s
143 -7.500514 5 C dyy 286 -7.192170 10 C dxy
155 -6.937356 6 C s 151 6.593014 6 C s
209 6.330860 8 C s 122 -6.108732 5 C s
Vector 385 Occ=0.000000D+00 E= 4.690112D+00
MO Center= -3.0D+00, 7.6D-01, -1.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.561190 1 C s 43 -4.713036 2 C s
39 2.077529 2 C s 6 1.863226 1 C s
44 1.716638 2 C px 36 1.624942 2 C px
10 -1.571060 1 C s 7 1.546177 1 C px
24 1.461860 1 C dxx 53 -1.438229 2 C dxx
Vector 386 Occ=0.000000D+00 E= 4.729538D+00
MO Center= 2.3D+00, 8.2D-01, 3.2D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -4.486240 10 C s 184 4.355257 7 C s
242 3.877308 9 C s 155 -2.894420 6 C s
286 -2.872470 10 C dxy 217 2.610325 8 C s
131 2.501721 5 C px 126 2.446942 5 C s
429 -2.429622 19 H s 300 -2.057227 11 C s
Vector 387 Occ=0.000000D+00 E= 4.787916D+00
MO Center= 1.2D+00, 7.2D-01, 3.6D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.449220 6 C s 242 -3.571251 9 C s
170 -3.218501 6 C dxy 409 -3.092674 17 H s
257 2.598683 9 C dxy 272 2.045527 10 C px
127 -1.955101 5 C px 439 1.945433 20 H s
126 1.772462 5 C s 160 -1.737318 6 C px
Vector 388 Occ=0.000000D+00 E= 4.996908D+00
MO Center= 1.4D+00, 1.6D-01, 2.4D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.224097 5 C s 101 -1.920253 4 O s
271 1.896166 10 C s 14 -1.881163 1 C s
122 -1.731095 5 C s 304 1.729628 11 C s
300 1.698776 11 C s 429 1.663680 19 H s
239 -1.649532 9 C px 277 1.643438 10 C py
Vector 389 Occ=0.000000D+00 E= 5.045531D+00
MO Center= -3.2D+00, 4.9D-01, -1.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 1.160857 5 C py 8 -0.961200 1 C py
272 -0.964504 10 C px 271 0.953775 10 C s
393 -0.860018 15 H py 9 -0.853733 1 C pz
389 -0.834149 15 H s 155 -0.751421 6 C s
384 -0.752042 14 H pz 390 0.684350 15 H s
Vector 390 Occ=0.000000D+00 E= 5.079823D+00
MO Center= -9.0D-01, -2.1D+00, 1.2D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
357 1.425851 13 O pz 353 -1.145095 13 O pz
217 1.078502 8 C s 361 -1.054719 13 O pz
126 -0.820862 5 C s 188 0.764391 7 C s
304 -0.710273 11 C s 14 -0.671498 1 C s
365 0.641996 13 O pz 273 0.631046 10 C py
Vector 391 Occ=0.000000D+00 E= 5.107856D+00
MO Center= -2.5D-01, 5.1D-01, -3.0D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.699421 2 C s 14 -1.510171 1 C s
286 -1.290568 10 C dxy 126 1.092894 5 C s
124 1.079272 5 C py 182 1.047073 7 C py
184 0.987336 7 C s 180 -0.940760 7 C s
228 -0.918946 8 C dxy 201 -0.903512 7 C dyy
Vector 392 Occ=0.000000D+00 E= 5.118192D+00
MO Center= -1.3D+00, 1.0D+00, -3.4D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.068999 1 C s 43 -2.009786 2 C s
126 -1.430901 5 C s 188 -1.173337 7 C s
131 -1.155053 5 C px 44 1.087567 2 C px
39 1.006355 2 C s 124 0.992063 5 C py
160 0.970108 6 C px 153 0.867553 6 C py
Vector 393 Occ=0.000000D+00 E= 5.121912D+00
MO Center= 3.0D-01, -1.6D+00, -3.6D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.675415 5 C s 217 1.585055 8 C s
304 -1.476574 11 C s 188 1.464631 7 C s
160 -1.312994 6 C px 248 -1.297166 9 C py
131 1.259191 5 C px 328 -1.189952 12 O pz
14 1.121056 1 C s 324 0.955973 12 O pz
Vector 394 Occ=0.000000D+00 E= 5.132432D+00
MO Center= 1.8D+00, 3.3D-01, 2.0D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 1.859624 6 C px 300 1.607034 11 C s
248 1.545721 9 C py 217 -1.508441 8 C s
188 -1.487800 7 C s 151 -1.478174 6 C s
155 1.406595 6 C s 180 1.350079 7 C s
169 -1.278526 6 C dxx 170 1.282263 6 C dxy
Vector 395 Occ=0.000000D+00 E= 5.143251D+00
MO Center= -1.1D+00, 1.2D+00, -6.0D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.016297 4 O s 127 0.967620 5 C px
156 -0.925789 6 C px 66 0.890397 3 O py
209 -0.887925 8 C s 67 0.876868 3 O pz
184 0.854016 7 C s 101 0.820506 4 O s
141 -0.811394 5 C dxy 155 -0.791170 6 C s
Vector 396 Occ=0.000000D+00 E= 5.242782D+00
MO Center= 1.4D+00, 8.1D-01, 3.6D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 4.818464 8 C dxx 201 -4.078629 7 C dyy
257 3.752813 9 C dxy 429 -3.653368 19 H s
419 3.584532 18 H s 273 3.238404 10 C py
180 -2.856735 7 C s 209 2.848642 8 C s
170 -2.799227 6 C dxy 199 -2.650558 7 C dxy
Vector 397 Occ=0.000000D+00 E= 5.257134D+00
MO Center= 5.1D-01, 6.1D-01, 3.4D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 4.066329 5 C py 272 -3.901371 10 C px
199 3.271721 7 C dxy 155 -3.201301 6 C s
227 -2.930865 8 C dxx 101 2.521363 4 O s
170 2.500583 6 C dxy 429 2.442011 19 H s
188 2.350711 7 C s 259 2.220732 9 C dyy
Vector 398 Occ=0.000000D+00 E= 5.340606D+00
MO Center= -4.2D-01, 8.1D-01, -4.5D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.455867 1 C s 217 3.072756 8 C s
101 2.841638 4 O s 43 -2.797004 2 C s
40 -2.394249 2 C px 159 -2.228521 6 C s
39 -2.014733 2 C s 44 1.970116 2 C px
141 1.805805 5 C dxy 228 1.653692 8 C dxy
Vector 399 Occ=0.000000D+00 E= 5.371217D+00
MO Center= -2.3D-01, 4.7D-01, -3.0D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.422513 1 C s 128 -3.407599 5 C py
43 -2.818318 2 C s 272 2.746823 10 C px
155 2.171387 6 C s 44 1.889064 2 C px
141 -1.737546 5 C dxy 271 -1.729945 10 C s
157 -1.706432 6 C py 228 -1.658331 8 C dxy
Vector 400 Occ=0.000000D+00 E= 5.431472D+00
MO Center= 8.2D-01, -1.7D+00, -1.9D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 3.595492 10 C dxy 273 -2.860265 10 C py
141 -2.721029 5 C dxy 124 -2.157757 5 C py
302 -1.867453 11 C py 358 -1.771475 13 O s
288 -1.678856 10 C dyy 127 1.549703 5 C px
128 -1.555493 5 C py 301 -1.530522 11 C px
Vector 401 Occ=0.000000D+00 E= 5.641370D+00
MO Center= -1.3D+00, 5.3D-01, 1.7D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
273 3.358536 10 C py 271 2.984599 10 C s
217 2.550959 8 C s 140 -2.495728 5 C dxx
170 -2.369972 6 C dxy 127 -2.353769 5 C px
300 2.271263 11 C s 39 2.236572 2 C s
128 2.209146 5 C py 43 -1.961962 2 C s
Vector 402 Occ=0.000000D+00 E= 5.773149D+00
MO Center= -6.5D-01, -2.0D+00, 1.3D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 3.541174 10 C s 126 -2.979398 5 C s
272 -2.334644 10 C px 285 -2.278957 10 C dxx
300 -1.903196 11 C s 362 1.832417 13 O s
329 -1.738512 12 O s 128 1.703121 5 C py
302 -1.659577 11 C py 143 1.630722 5 C dyy
Vector 403 Occ=0.000000D+00 E= 5.953250D+00
MO Center= -9.8D-01, 3.9D-01, 2.8D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.676421 6 C s 271 4.503382 10 C s
127 -4.197517 5 C px 242 -3.775291 9 C s
184 -3.071987 7 C s 126 -2.961468 5 C s
272 2.868023 10 C px 273 2.398411 10 C py
170 -2.250710 6 C dxy 213 2.066305 8 C s
Vector 404 Occ=0.000000D+00 E= 6.132541D+00
MO Center= -3.1D-01, -2.1D+00, 1.8D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 3.452991 10 C dxy 155 2.618805 6 C s
242 -2.025823 9 C s 257 1.932849 9 C dxy
143 1.868858 5 C dyy 298 -1.739011 11 C py
128 -1.620172 5 C py 126 -1.609414 5 C s
184 -1.577700 7 C s 272 1.478594 10 C px
Vector 405 Occ=0.000000D+00 E= 6.327414D+00
MO Center= -1.6D+00, 1.5D+00, -8.6D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 2.322482 2 C s 155 -2.304864 6 C s
39 -1.982799 2 C s 38 -1.970165 2 C pz
37 1.870654 2 C py 67 -1.572498 3 O pz
66 1.535350 3 O py 126 1.490869 5 C s
184 1.416131 7 C s 57 -1.388260 2 C dyz
Vector 406 Occ=0.000000D+00 E= 6.469542D+00
MO Center= 4.6D-01, -2.6D+00, -2.5D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 2.707021 9 C s 315 2.472538 11 C dxy
297 -2.177225 11 C px 285 1.913557 10 C dxx
298 1.839154 11 C py 317 -1.824599 11 C dyy
296 -1.605774 11 C s 238 -1.594847 9 C s
327 1.569974 12 O py 329 1.491029 12 O s
Vector 407 Occ=0.000000D+00 E= 6.823956D+00
MO Center= 6.1D-01, -2.7D+00, -3.7D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.295106 5 C s 339 -1.278095 12 O dxz
341 -1.004324 12 O dyz 368 -0.769072 13 O dxz
272 0.747076 10 C px 273 -0.737304 10 C py
345 0.639442 12 O dxz 155 -0.578903 6 C s
347 0.511289 12 O dyz 301 -0.443405 11 C px
Vector 408 Occ=0.000000D+00 E= 6.836763D+00
MO Center= -1.5D+00, 1.6D+00, -1.0D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 1.307898 3 O dxy 156 -1.305410 6 C px
78 1.124737 3 O dxz 97 1.037055 4 O s
128 -0.909635 5 C py 184 0.730259 7 C s
83 -0.694473 3 O dxy 126 -0.650116 5 C s
185 -0.638818 7 C px 143 -0.623714 5 C dyy
Vector 409 Occ=0.000000D+00 E= 6.901899D+00
MO Center= -1.5D+00, 1.6D+00, -1.1D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 1.406443 5 C px 101 1.287935 4 O s
97 1.197261 4 O s 155 -1.067316 6 C s
273 -1.021841 10 C py 39 -0.997559 2 C s
80 0.914395 3 O dyz 184 0.913707 7 C s
271 -0.864486 10 C s 76 -0.832495 3 O dxx
Vector 410 Occ=0.000000D+00 E= 6.915378D+00
MO Center= -5.5D-01, -2.3D+00, 1.0D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
370 1.530094 13 O dyz 217 1.290647 8 C s
272 -1.263778 10 C px 97 1.170238 4 O s
128 1.160730 5 C py 155 -1.152295 6 C s
242 1.002931 9 C s 376 -0.935469 13 O dyz
160 -0.776989 6 C px 159 -0.701245 6 C s
Vector 411 Occ=0.000000D+00 E= 6.947380D+00
MO Center= 8.7D-01, -2.7D+00, -4.7D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.514430 5 C s 301 -1.283242 11 C px
273 -1.244092 10 C py 358 -1.209821 13 O s
338 1.102123 12 O dxy 315 1.060426 11 C dxy
127 1.016244 5 C px 329 1.000486 12 O s
362 -0.950098 13 O s 271 -0.852397 10 C s
Vector 412 Occ=0.000000D+00 E= 7.019575D+00
MO Center= -1.3D+00, 5.8D-01, -4.6D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 1.762280 5 C py 155 -1.464545 6 C s
272 -1.378610 10 C px 271 1.304377 10 C s
141 -1.011826 5 C dxy 242 0.933047 9 C s
170 -0.818938 6 C dxy 107 0.791790 4 O dxz
273 0.777721 10 C py 79 0.645437 3 O dyy
Vector 413 Occ=0.000000D+00 E= 7.027560D+00
MO Center= -6.7D-01, -1.7D+00, -1.2D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 1.324071 13 O dxz 155 1.143307 6 C s
374 -0.943081 13 O dxz 170 0.842214 6 C dxy
271 -0.825765 10 C s 128 -0.774350 5 C py
43 0.667261 2 C s 286 -0.632399 10 C dxy
339 -0.599081 12 O dxz 141 0.548028 5 C dxy
Vector 414 Occ=0.000000D+00 E= 7.069877D+00
MO Center= -1.2D+00, 4.9D-01, 7.3D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.765422 4 O s 217 1.473216 8 C s
155 -1.341151 6 C s 109 1.319752 4 O dyz
122 -1.140787 5 C s 126 1.127613 5 C s
115 -0.996610 4 O dyz 140 -0.984405 5 C dxx
160 -0.846024 6 C px 143 -0.841386 5 C dyy
Vector 415 Occ=0.000000D+00 E= 7.122355D+00
MO Center= -9.1D-02, -1.5D+00, -2.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 1.062992 11 C dxy 126 0.873020 5 C s
341 -0.845681 12 O dyz 286 0.779796 10 C dxy
347 0.682272 12 O dyz 170 -0.660604 6 C dxy
339 0.646052 12 O dxz 43 -0.606581 2 C s
128 -0.559327 5 C py 287 0.520078 10 C dxz
Vector 416 Occ=0.000000D+00 E= 7.132330D+00
MO Center= -5.5D-01, -7.3D-01, -2.5D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 1.195580 10 C dxy 170 -1.038631 6 C dxy
257 0.849891 9 C dxy 341 0.828822 12 O dyz
143 0.742999 5 C dyy 199 -0.676713 7 C dxy
107 0.652478 4 O dxz 409 -0.626326 17 H s
347 -0.623032 12 O dyz 140 -0.582922 5 C dxx
Vector 417 Occ=0.000000D+00 E= 7.198602D+00
MO Center= -1.1D+00, 5.4D-02, 1.7D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 1.270438 5 C dxy 286 1.232230 10 C dxy
107 -1.137794 4 O dxz 106 -1.022791 4 O dxy
113 0.980595 4 O dxz 257 0.943062 9 C dxy
97 0.918657 4 O s 112 0.906909 4 O dxy
155 0.822789 6 C s 315 0.811895 11 C dxy
Vector 418 Occ=0.000000D+00 E= 7.280868D+00
MO Center= -4.1D-01, -2.0D+00, -9.9D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 4.611895 13 O s 329 -3.018873 12 O s
301 2.983507 11 C px 272 -2.143227 10 C px
126 -2.084923 5 C s 333 -1.552813 12 O s
68 1.496502 3 O s 302 -1.480667 11 C py
362 1.420511 13 O s 242 1.407043 9 C s
Vector 419 Occ=0.000000D+00 E= 7.295626D+00
MO Center= -1.4D+00, 1.0D+00, -7.7D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.412638 3 O s 39 2.016972 2 C s
42 1.974688 2 C pz 101 -1.929138 4 O s
41 -1.856753 2 C py 56 -1.436845 2 C dyy
58 -1.351294 2 C dzz 300 1.309213 11 C s
69 -1.239056 3 O px 71 1.196634 3 O pz
Vector 420 Occ=0.000000D+00 E= 7.329775D+00
MO Center= 1.4D-01, -1.6D+00, -4.9D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.671599 3 O s 329 2.383119 12 O s
317 -2.174403 11 C dyy 286 1.940187 10 C dxy
97 1.742397 4 O s 242 1.617705 9 C s
271 -1.395171 10 C s 155 -1.282658 6 C s
330 -1.272348 12 O px 257 1.213154 9 C dxy
Vector 421 Occ=0.000000D+00 E= 7.367604D+00
MO Center= -7.3D-01, -1.3D-01, -5.7D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.016834 3 O s 97 2.758554 4 O s
53 -1.919988 2 C dxx 10 -1.675018 1 C s
358 1.682173 13 O s 39 1.325386 2 C s
35 -1.301952 2 C s 86 -1.143337 3 O dyz
71 1.133546 3 O pz 70 -1.092557 3 O py
Vector 422 Occ=0.000000D+00 E= 7.390942D+00
MO Center= -1.1D-01, -2.0D+00, -2.3D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 4.387800 13 O s 329 3.862904 12 O s
314 -2.531969 11 C dxx 126 2.429380 5 C s
68 -2.068369 3 O s 242 2.008155 9 C s
296 -1.913993 11 C s 317 -1.776503 11 C dyy
331 1.717581 12 O py 273 -1.670286 10 C py
Vector 423 Occ=0.000000D+00 E= 7.468703D+00
MO Center= -1.1D+00, -4.6D-01, 1.6D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.036082 5 C s 14 -2.060370 1 C s
97 2.014412 4 O s 271 -1.838561 10 C s
155 -1.746314 6 C s 43 1.704615 2 C s
329 1.631855 12 O s 213 -1.564947 8 C s
304 1.473607 11 C s 35 -1.329805 2 C s
Vector 424 Occ=0.000000D+00 E= 7.493329D+00
MO Center= -9.2D-01, -1.0D+00, 1.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 2.177285 12 O s 217 1.965047 8 C s
300 1.836330 11 C s 159 -1.788447 6 C s
141 1.730082 5 C dxy 43 -1.690707 2 C s
126 1.671098 5 C s 14 1.548761 1 C s
304 1.502947 11 C s 314 -1.487260 11 C dxx
Vector 425 Occ=0.000000D+00 E= 7.582315D+00
MO Center= -1.0D+00, -5.8D-01, 2.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.927189 4 O s 155 -2.526013 6 C s
127 2.467690 5 C px 98 2.337651 4 O px
122 -1.985795 5 C s 242 1.594741 9 C s
271 -1.570557 10 C s 272 -1.432544 10 C px
140 -1.275889 5 C dxx 143 -1.267564 5 C dyy
Vector 426 Occ=0.000000D+00 E= 7.651116D+00
MO Center= -9.0D-01, -1.2D+00, 2.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
273 -2.374983 10 C py 97 2.254601 4 O s
127 2.069619 5 C px 358 2.020884 13 O s
98 1.872917 4 O px 449 -1.875361 21 H s
126 1.729480 5 C s 140 -1.712577 5 C dxx
122 -1.597227 5 C s 373 -1.420705 13 O dxy
Vector 427 Occ=0.000000D+00 E= 8.613553D+00
MO Center= 1.8D+00, 7.1D-01, 3.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 3.549897 8 C s 126 3.445121 5 C s
180 3.324700 7 C s 238 3.067758 9 C s
151 3.035269 6 C s 14 2.795125 1 C s
184 2.588282 7 C s 43 -2.466521 2 C s
267 2.477939 10 C s 242 2.093023 9 C s
Vector 428 Occ=0.000000D+00 E= 8.742639D+00
MO Center= 1.5D+00, 4.6D-01, 2.9D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 -3.751217 9 C s 151 3.691809 6 C s
267 -3.588448 10 C s 180 3.043961 7 C s
271 -2.693451 10 C s 184 2.631027 7 C s
155 2.463393 6 C s 242 -2.265721 9 C s
284 1.684730 10 C dzz 255 1.655125 9 C dzz
Vector 429 Occ=0.000000D+00 E= 8.752126D+00
MO Center= 1.2D+00, 5.1D-01, 3.2D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.103626 5 C s 122 3.651151 5 C s
209 -3.525188 8 C s 213 -3.090928 8 C s
267 2.981688 10 C s 151 2.465377 6 C s
140 -2.432674 5 C dxx 134 -2.036894 5 C dxx
139 -2.044144 5 C dzz 137 -2.007633 5 C dyy
Vector 430 Occ=0.000000D+00 E= 8.823683D+00
MO Center= -3.1D+00, 8.4D-01, -2.1D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.116629 1 C s 6 5.979627 1 C s
39 4.136394 2 C s 14 3.526905 1 C s
43 -3.341017 2 C s 18 -2.827408 1 C dxx
21 -2.825612 1 C dyy 23 -2.823902 1 C dzz
35 2.696214 2 C s 27 -2.185347 1 C dyy
Vector 431 Occ=0.000000D+00 E= 8.897980D+00
MO Center= -1.3D+00, -2.2D-02, -2.8D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.827196 2 C s 10 -4.653929 1 C s
300 -4.315828 11 C s 35 3.859244 2 C s
296 -3.378439 11 C s 50 -2.220245 2 C dyy
52 -2.223413 2 C dzz 56 -2.212584 2 C dyy
58 -2.219810 2 C dzz 47 -2.166910 2 C dxx
Vector 432 Occ=0.000000D+00 E= 8.905939D+00
MO Center= -5.3D-01, -8.3D-01, -1.8D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 6.582569 11 C s 39 5.950882 2 C s
296 4.396221 11 C s 10 -3.586026 1 C s
35 2.720876 2 C s 304 2.610516 11 C s
308 -2.385481 11 C dxx 311 -2.388455 11 C dyy
313 -2.377955 11 C dzz 314 -2.367151 11 C dxx
Vector 433 Occ=0.000000D+00 E= 8.977114D+00
MO Center= 1.5D+00, 6.9D-01, 3.4D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.810088 7 C s 271 5.352654 10 C s
155 -4.586075 6 C s 242 -4.192966 9 C s
188 -3.535162 7 C s 304 3.466741 11 C s
180 3.336373 7 C s 151 -2.720124 6 C s
267 2.676705 10 C s 300 -2.597101 11 C s
Vector 434 Occ=0.000000D+00 E= 8.994573D+00
MO Center= 1.6D+00, 4.9D-01, 2.9D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.120626 5 C s 213 5.634980 8 C s
155 -4.400287 6 C s 217 -4.325746 8 C s
159 3.648528 6 C s 242 -3.363013 9 C s
209 3.275804 8 C s 271 -2.677349 10 C s
122 2.525613 5 C s 140 -2.361711 5 C dxx
Vector 435 Occ=0.000000D+00 E= 9.105355D+00
MO Center= 1.5D+00, 3.7D-01, 2.8D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.154055 5 C s 271 -8.153780 10 C s
242 7.000524 9 C s 155 -6.601706 6 C s
213 -6.256611 8 C s 184 6.011243 7 C s
300 2.930194 11 C s 238 2.342973 9 C s
209 -2.149453 8 C s 217 2.070597 8 C s
Vector 436 Occ=0.000000D+00 E= 1.773345D+01
MO Center= -1.2D-01, -2.4D+00, -1.6D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
354 5.839369 13 O s 325 4.983352 12 O s
358 4.329175 13 O s 329 3.917029 12 O s
217 2.888161 8 C s 366 -2.479202 13 O dxx
369 -2.481517 13 O dyy 371 -2.490604 13 O dzz
337 -2.108418 12 O dxx 340 -2.113253 12 O dyy
Vector 437 Occ=0.000000D+00 E= 1.785743D+01
MO Center= -1.5D+00, 1.6D+00, -1.0D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 7.196300 3 O s 68 6.804690 3 O s
76 -3.149075 3 O dxx 79 -3.154005 3 O dyy
81 -3.154435 3 O dzz 82 -2.700831 3 O dxx
217 -2.711547 8 C s 85 -2.655180 3 O dyy
87 -2.650810 3 O dzz 72 -2.438781 3 O s
Vector 438 Occ=0.000000D+00 E= 1.798208D+01
MO Center= 1.0D-01, -2.3D+00, -2.1D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 6.102280 12 O s 325 5.430063 12 O s
358 -4.884814 13 O s 354 -4.365850 13 O s
126 2.844092 5 C s 337 -2.426817 12 O dxx
340 -2.435090 12 O dyy 342 -2.431792 12 O dzz
97 2.358478 4 O s 93 2.171996 4 O s
Vector 439 Occ=0.000000D+00 E= 1.801758D+01
MO Center= -1.1D+00, 8.0D-02, 3.3D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.577402 4 O s 93 6.763123 4 O s
108 -3.090231 4 O dyy 105 -3.067696 4 O dxx
110 -3.081644 4 O dzz 111 -2.894134 4 O dxx
116 -2.804202 4 O dzz 114 -2.788945 4 O dyy
127 2.390004 5 C px 68 -2.327727 3 O s
Vector 440 Occ=0.000000D+00 E= 3.482762D+01
MO Center= 1.8D+00, 6.3D-01, 3.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.076149 5 C s 242 3.272979 9 C s
14 3.233638 1 C s 209 3.228462 8 C s
184 3.156582 7 C s 151 2.859223 6 C s
238 2.710971 9 C s 180 2.687127 7 C s
43 -2.527090 2 C s 267 2.169239 10 C s
Vector 441 Occ=0.000000D+00 E= 3.535135D+01
MO Center= -3.1D+00, 8.0D-01, -1.6D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.639870 1 C s 6 5.633882 1 C s
14 4.440270 1 C s 43 -4.214611 2 C s
2 -4.153857 1 C s 39 3.953867 2 C s
18 -2.542581 1 C dxx 21 -2.531671 1 C dyy
23 -2.529822 1 C dzz 24 -2.485714 1 C dxx
Vector 442 Occ=0.000000D+00 E= 3.582686D+01
MO Center= 1.5D+00, 8.9D-02, 2.2D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 7.034715 11 C s 184 -5.780082 7 C s
242 4.320117 9 C s 271 -4.261246 10 C s
180 -3.993369 7 C s 176 3.116226 7 C s
296 2.828828 11 C s 43 2.706925 2 C s
292 -2.716236 11 C s 14 -2.554114 1 C s
Vector 443 Occ=0.000000D+00 E= 3.588870D+01
MO Center= -2.0D+00, 1.0D+00, -3.1D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.628475 2 C s 10 -5.931023 1 C s
35 4.228484 2 C s 31 -4.171613 2 C s
53 -3.370232 2 C dxx 56 -3.308413 2 C dyy
58 -3.243635 2 C dzz 50 -2.565257 2 C dyy
52 -2.566587 2 C dzz 47 -2.530206 2 C dxx
Vector 444 Occ=0.000000D+00 E= 3.596679D+01
MO Center= 1.7D+00, 9.7D-01, 3.8D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.153010 6 C s 213 -5.376641 8 C s
217 4.786976 8 C s 242 4.517787 9 C s
151 3.609630 6 C s 209 -3.261727 8 C s
147 -3.135282 6 C s 160 -2.806099 6 C px
172 -2.724045 6 C dyy 205 2.686624 8 C s
Vector 445 Occ=0.000000D+00 E= 3.614927D+01
MO Center= 1.3D+00, -4.7D-01, 1.1D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.738950 8 C s 304 -5.340503 11 C s
188 4.799137 7 C s 184 -4.125704 7 C s
267 -3.950318 10 C s 271 -3.883245 10 C s
300 -3.729999 11 C s 296 -3.549435 11 C s
209 3.158053 8 C s 159 3.041626 6 C s
Vector 446 Occ=0.000000D+00 E= 3.630434D+01
MO Center= 1.2D+00, -4.8D-01, 1.2D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 5.028499 10 C s 300 -4.635640 11 C s
238 4.523803 9 C s 126 -4.197365 5 C s
151 -3.429585 6 C s 234 -2.802726 9 C s
285 -2.380137 10 C dxx 127 -2.309081 5 C px
217 2.275596 8 C s 292 2.274248 11 C s
Vector 447 Occ=0.000000D+00 E= 3.639403D+01
MO Center= 7.2D-01, 2.6D-01, 2.7D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.865713 5 C s 122 3.704673 5 C s
242 -3.265749 9 C s 267 3.202535 10 C s
180 -3.108989 7 C s 118 -3.079537 5 C s
140 -2.992098 5 C dxx 217 -2.748604 8 C s
184 -2.610807 7 C s 300 -2.606203 11 C s
Vector 448 Occ=0.000000D+00 E= 3.686565D+01
MO Center= 9.4D-01, 4.0D-01, 3.0D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.027520 5 C s 271 -5.764876 10 C s
155 -4.453445 6 C s 122 4.086065 5 C s
242 3.931340 9 C s 300 3.627002 11 C s
118 -3.067600 5 C s 151 -2.970157 6 C s
209 -2.977110 8 C s 238 2.957645 9 C s
Vector 449 Occ=0.000000D+00 E= 6.723003D+01
MO Center= 1.2D-01, -2.4D+00, -2.9D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 4.686899 12 O s 325 3.917456 12 O s
354 3.391265 13 O s 358 3.285749 13 O s
321 -3.190759 12 O s 217 2.854734 8 C s
350 -2.708537 13 O s 159 -2.083098 6 C s
320 1.997124 12 O s 343 -1.827473 12 O dxx
Vector 450 Occ=0.000000D+00 E= 6.768691D+01
MO Center= -1.5D+00, 1.5D+00, -1.1D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.252725 3 O s 64 4.987087 3 O s
60 -4.207258 3 O s 217 -2.661941 8 C s
59 2.616750 3 O s 82 -2.524268 3 O dxx
85 -2.488656 3 O dyy 87 -2.487166 3 O dzz
72 -2.470299 3 O s 76 -2.291118 3 O dxx
Vector 451 Occ=0.000000D+00 E= 6.810663D+01
MO Center= -4.6D-02, -2.6D+00, -1.5D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 -6.038401 13 O s 329 5.913844 12 O s
354 -3.808207 13 O s 325 3.339379 12 O s
350 3.280260 13 O s 321 -2.919300 12 O s
126 2.693268 5 C s 272 2.275523 10 C px
377 2.059699 13 O dzz 349 -2.029399 13 O s
Vector 452 Occ=0.000000D+00 E= 6.898203D+01
MO Center= -1.2D+00, 3.4D-01, 4.7D-01, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.810133 4 O s 93 5.082678 4 O s
89 -4.476806 4 O s 127 3.174988 5 C px
217 -3.157384 8 C s 111 -3.052577 4 O dxx
116 -2.952043 4 O dzz 114 -2.922693 4 O dyy
88 2.742779 4 O s 108 -2.496369 4 O dyy
center of mass
--------------
x = 0.03154368 y = -0.04912955 z = -0.00774351
moments of inertia (a.u.)
------------------
1821.671254191400 268.462007913804 -217.327700043270
268.462007913804 2324.191578649302 -37.505231542497
-217.327700043270 -37.505231542497 3824.511066503015
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -47.000000 -47.000000 94.000000
1 1 0 0 -0.655303 -0.253354 -0.253354 -0.148595
1 0 1 0 1.577592 0.564506 0.564506 0.448580
1 0 0 1 0.857696 -0.013156 -0.013156 0.884009
2 2 0 0 -42.569426 -630.007660 -630.007660 1217.445894
2 1 1 0 3.111365 68.416378 68.416378 -133.721391
2 1 0 1 -0.347762 -57.290792 -57.290792 114.233821
2 0 2 0 -65.438795 -467.463448 -467.463448 869.488101
2 0 1 1 1.763717 -11.534185 -11.534185 24.832088
2 0 0 2 -58.125509 -71.777748 -71.777748 85.429987
Line search:
step= 1.00 grad=-1.5D-06 hess= 3.9D-07 energy= -648.178807 mode=accept
new step= 1.00 predicted energy= -648.178807
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 C 6.0000 -3.46359748 0.75981413 -0.15063649
2 C 6.0000 -2.02742829 1.08832455 -0.39290222
3 O 8.0000 -1.59263834 1.85813593 -1.18945083
4 O 8.0000 -1.22770520 0.34754070 0.45596617
5 C 6.0000 0.15772654 0.46628127 0.35601501
6 C 6.0000 0.75260795 1.69750953 0.56607045
7 C 6.0000 2.13184482 1.80317814 0.52239018
8 C 6.0000 2.91045038 0.68128122 0.27024747
9 C 6.0000 2.30253210 -0.54205072 0.06632045
10 C 6.0000 0.91525020 -0.67818044 0.10828682
11 C 6.0000 0.37900951 -2.06337535 -0.11327101
12 O 8.0000 1.08083502 -2.95990845 -0.48935155
13 O 8.0000 -0.91738252 -2.27715130 0.14541086
14 H 1.0000 -3.70067681 0.84622526 0.90973576
15 H 1.0000 -3.65773986 -0.27266429 -0.44840546
16 H 1.0000 -4.08734150 1.42800144 -0.73626904
17 H 1.0000 0.13402094 2.56388648 0.75189589
18 H 1.0000 2.59716514 2.76699702 0.68548531
19 H 1.0000 3.98898875 0.76232668 0.23546706
20 H 1.0000 2.87956233 -1.43523616 -0.13299832
21 H 1.0000 -1.32785795 -1.44778696 0.42716499
Atomic Mass
-----------
C 12.000000
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 779.9751060382
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.1485946615 0.4485801416 0.8840087103
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C9H8O4 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 : 21
No. of electrons : 94
Alpha electrons : 47
Beta electrons : 47
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: 457
number of shells: 191
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-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.
--- ---------- --------- --------- ---------
C 0.70 49 20.0 434
O 0.60 49 18.0 434
H 0.35 45 21.0 434
Grid pruning is: on
Number of quadrature shells: 997
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 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.64348E-07
Largest S eigenvalue : 7.84033E-06
!! The overlap matrix has 5 vectors deemed linearly dependent with
eigenvalues:
4.64D-07 1.33D-06 3.51D-06 5.67D-06 7.84D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe0 formula=C9H8O4 charge=0 mult=1
Time after variat. SCF: 5510.9
Time prior to 1st pass: 5511.0
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.08 62083302
Stack Space remaining (MW): 62.26 62256188
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -648.1788072190 -1.43D+03 3.24D-06 7.82D-07 5570.3
d= 0,ls=0.0,diis 2 -648.1788070037 2.15D-07 2.12D-06 2.68D-06 5627.8
Total DFT energy = -648.178807003708
One electron energy = -2430.809368966627
Coulomb energy = 1088.195230582894
Exchange-Corr. energy = -85.539774658177
Nuclear repulsion energy = 779.975106038201
Numeric. integr. density = 93.999994295359
Total iterative time = 116.8s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.930187D+01
MO Center= -1.2D+00, 3.5D-01, 4.6D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.552835 4 O s 89 0.464187 4 O s
97 0.040679 4 O s
Vector 2 Occ=2.000000D+00 E=-1.925384D+01
MO Center= -9.2D-01, -2.3D+00, 1.5D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
349 0.552776 13 O s 350 0.464452 13 O s
358 0.031735 13 O s
Vector 3 Occ=2.000000D+00 E=-1.923236D+01
MO Center= -1.6D+00, 1.9D+00, -1.2D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.552749 3 O s 60 0.464517 3 O s
68 0.034403 3 O s
Vector 4 Occ=2.000000D+00 E=-1.919339D+01
MO Center= 1.1D+00, -3.0D+00, -4.9D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
320 0.552751 12 O s 321 0.464529 12 O s
329 0.034665 12 O s
Vector 5 Occ=2.000000D+00 E=-1.039226D+01
MO Center= -2.0D+00, 1.1D+00, -3.9D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565175 2 C s 31 0.455137 2 C s
39 0.078508 2 C s
Vector 6 Occ=2.000000D+00 E=-1.036353D+01
MO Center= 3.8D-01, -2.1D+00, -1.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
291 0.565209 11 C s 292 0.455026 11 C s
300 0.054853 11 C s 296 0.026046 11 C s
Vector 7 Occ=2.000000D+00 E=-1.032509D+01
MO Center= 1.6D-01, 4.7D-01, 3.6D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.565221 5 C s 118 0.454649 5 C s
126 0.047270 5 C s 122 0.029959 5 C s
Vector 8 Occ=2.000000D+00 E=-1.026779D+01
MO Center= 9.2D-01, -6.8D-01, 1.1D-01, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 0.565025 10 C s 263 0.454573 10 C s
271 0.036990 10 C s 267 0.032199 10 C s
Vector 9 Occ=2.000000D+00 E=-1.026002D+01
MO Center= -3.5D+00, 7.6D-01, -1.5D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565091 1 C s 2 0.455008 1 C s
10 0.055580 1 C s 14 0.031774 1 C s
6 0.027890 1 C s 43 -0.027579 2 C s
Vector 10 Occ=2.000000D+00 E=-1.025745D+01
MO Center= 2.1D+00, 1.8D+00, 5.2D-01, r^2= 8.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.556288 7 C s 176 0.447793 7 C s
146 0.096896 6 C s 147 0.078031 6 C s
184 0.041128 7 C s 180 0.031059 7 C s
Vector 11 Occ=2.000000D+00 E=-1.025551D+01
MO Center= 7.9D-01, 1.7D+00, 5.6D-01, r^2= 8.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.556709 6 C s 147 0.448003 6 C s
175 -0.096874 7 C s 176 -0.077933 7 C s
151 0.033978 6 C s 155 0.033509 6 C s
Vector 12 Occ=2.000000D+00 E=-1.025223D+01
MO Center= 2.3D+00, -5.3D-01, 6.9D-02, r^2= 5.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 0.561524 9 C s 234 0.451903 9 C s
204 0.062272 8 C s 205 0.050189 8 C s
238 0.033223 9 C s 242 0.031492 9 C s
Vector 13 Occ=2.000000D+00 E=-1.024917D+01
MO Center= 2.9D+00, 6.7D-01, 2.7D-01, r^2= 5.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 0.561217 8 C s 205 0.451716 8 C s
233 -0.062492 9 C s 234 -0.050223 9 C s
213 0.039424 8 C s 209 0.032720 8 C s
Vector 14 Occ=2.000000D+00 E=-1.182929D+00
MO Center= -1.3D+00, 7.2D-01, -3.3D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.418354 4 O s 97 0.255113 4 O s
64 0.230212 3 O s 35 0.196993 2 C s
68 0.147467 3 O s 89 -0.140032 4 O s
122 0.093285 5 C s 88 -0.090687 4 O s
31 -0.086167 2 C s 39 0.085046 2 C s
Vector 15 Occ=2.000000D+00 E=-1.141438D+00
MO Center= -2.7D-01, -2.1D+00, -5.0D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
354 0.407253 13 O s 325 0.242579 12 O s
358 0.241660 13 O s 296 0.221901 11 C s
350 -0.136592 13 O s 329 0.128535 12 O s
292 -0.095594 11 C s 349 -0.088563 13 O s
321 -0.082423 12 O s 64 -0.080951 3 O s
Vector 16 Occ=2.000000D+00 E=-1.097829D+00
MO Center= -1.5D+00, 1.2D+00, -5.5D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.416195 3 O s 93 -0.297948 4 O s
68 0.248535 3 O s 97 -0.197507 4 O s
60 -0.142103 3 O s 35 0.126063 2 C s
89 0.099435 4 O s 38 -0.093145 2 C pz
59 -0.092282 3 O s 37 0.087734 2 C py
Vector 17 Occ=2.000000D+00 E=-1.055961D+00
MO Center= 3.2D-01, -2.5D+00, -2.0D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 0.408791 12 O s 354 -0.315618 13 O s
329 0.281680 12 O s 358 -0.193948 13 O s
321 -0.140359 12 O s 297 0.112054 11 C px
350 0.105620 13 O s 296 0.098267 11 C s
320 -0.091062 12 O s 293 0.089417 11 C px
Vector 18 Occ=2.000000D+00 E=-9.176348D-01
MO Center= 1.3D+00, 4.9D-01, 2.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.215080 10 C s 122 0.213437 5 C s
238 0.200388 9 C s 151 0.196700 6 C s
180 0.197375 7 C s 209 0.182944 8 C s
93 -0.080415 4 O s 263 -0.080444 10 C s
271 0.078205 10 C s 118 -0.077470 5 C s
Vector 19 Occ=2.000000D+00 E=-8.320069D-01
MO Center= -9.6D-01, 7.0D-01, 7.8D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.270974 1 C s 35 0.201423 2 C s
209 0.181051 8 C s 122 -0.167402 5 C s
180 0.149344 7 C s 94 -0.126212 4 O px
68 -0.106955 3 O s 64 -0.104195 3 O s
238 0.104655 9 C s 2 -0.098522 1 C s
Vector 20 Occ=2.000000D+00 E=-8.128102D-01
MO Center= 1.1D+00, 3.5D-01, 2.6D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.278439 10 C s 151 -0.246235 6 C s
180 -0.223604 7 C s 238 0.200529 9 C s
263 -0.102127 10 C s 124 -0.088993 5 C py
147 0.088819 6 C s 6 0.086756 1 C s
296 0.085723 11 C s 176 0.084745 7 C s
Vector 21 Occ=2.000000D+00 E=-7.857131D-01
MO Center= -2.8D-01, 6.7D-01, 1.1D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.268178 1 C s 209 -0.233265 8 C s
122 0.191059 5 C s 151 0.173185 6 C s
238 -0.157397 9 C s 93 -0.111493 4 O s
2 -0.099396 1 C s 36 -0.090936 2 C px
205 0.085549 8 C s 10 0.080363 1 C s
Vector 22 Occ=2.000000D+00 E=-6.974705D-01
MO Center= -3.6D-01, 3.6D-01, 1.7D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.187962 4 O px 209 0.184196 8 C s
6 0.157700 1 C s 98 0.145863 4 O px
35 -0.143242 2 C s 296 -0.126432 11 C s
90 0.125303 4 O px 151 -0.122247 6 C s
267 -0.119024 10 C s 122 0.116563 5 C s
Vector 23 Occ=2.000000D+00 E=-6.807316D-01
MO Center= 1.2D+00, 2.5D-01, 2.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.240399 7 C s 238 -0.218954 9 C s
296 0.184881 11 C s 151 -0.153567 6 C s
124 -0.118432 5 C py 211 0.113148 8 C py
267 0.108819 10 C s 354 -0.104869 13 O s
268 -0.097633 10 C px 419 0.088809 18 H s
Vector 24 Occ=2.000000D+00 E=-6.449808D-01
MO Center= -3.3D-01, -1.5D+00, 1.5D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
355 0.246427 13 O px 296 0.207529 11 C s
351 0.165023 13 O px 359 0.158317 13 O px
449 -0.155639 21 H s 297 -0.131011 11 C px
325 -0.130620 12 O s 448 -0.127039 21 H s
356 -0.115321 13 O py 329 -0.109219 12 O s
Vector 25 Occ=2.000000D+00 E=-6.246671D-01
MO Center= 5.9D-01, 2.7D-01, 2.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.175498 5 C s 238 -0.150108 9 C s
269 0.146692 10 C py 35 0.142733 2 C s
123 0.127591 5 C px 151 -0.121996 6 C s
439 -0.103449 20 H s 265 0.100016 10 C py
242 -0.098256 9 C s 409 -0.097181 17 H s
Vector 26 Occ=2.000000D+00 E=-5.734869D-01
MO Center= 9.3D-01, -6.6D-02, 1.6D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.151040 8 C s 429 0.124250 19 H s
298 0.122378 11 C py 238 -0.120868 9 C s
93 -0.115548 4 O s 152 -0.115712 6 C px
356 0.108534 13 O py 296 0.106714 11 C s
180 -0.105867 7 C s 269 -0.105954 10 C py
Vector 27 Occ=2.000000D+00 E=-5.452259D-01
MO Center= -1.9D+00, 9.6D-01, -3.0D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.222833 2 C s 36 -0.164502 2 C px
68 -0.163996 3 O s 65 -0.160415 3 O px
7 0.151920 1 C px 14 -0.142503 1 C s
64 -0.139861 3 O s 69 -0.121342 3 O px
44 -0.113740 2 C px 32 -0.109932 2 C px
Vector 28 Occ=2.000000D+00 E=-5.428597D-01
MO Center= -3.7D-01, 8.2D-01, -1.2D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.189406 3 O s 68 0.167039 3 O s
94 -0.139774 4 O px 35 -0.134984 2 C s
67 -0.125904 3 O pz 95 -0.126087 4 O py
99 -0.119283 4 O py 98 -0.115618 4 O px
66 0.109905 3 O py 97 0.108861 4 O s
Vector 29 Occ=2.000000D+00 E=-5.364850D-01
MO Center= -7.5D-01, 6.0D-01, 5.4D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.199667 4 O pz 100 0.183251 4 O pz
92 0.134555 4 O pz 37 0.115985 2 C py
304 0.112087 11 C s 14 -0.111066 1 C s
66 0.100503 3 O py 38 0.094215 2 C pz
272 0.093102 10 C px 188 -0.090801 7 C s
Vector 30 Occ=2.000000D+00 E=-5.117125D-01
MO Center= 9.7D-01, 7.6D-01, 1.6D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.160803 7 C py 210 0.143130 8 C px
419 0.130490 18 H s 296 -0.121126 11 C s
178 0.110733 7 C py 429 0.103208 19 H s
269 0.100329 10 C py 124 -0.099547 5 C py
206 0.099467 8 C px 66 0.095423 3 O py
Vector 31 Occ=2.000000D+00 E=-4.974490D-01
MO Center= -7.0D-01, 6.6D-01, -1.3D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.160849 3 O pz 37 0.131940 2 C py
71 0.117769 3 O pz 63 0.109832 3 O pz
181 -0.110268 7 C px 379 0.104120 14 H s
211 -0.102454 8 C py 68 -0.099790 3 O s
240 0.099752 9 C py 9 0.096951 1 C pz
Vector 32 Occ=2.000000D+00 E=-4.763747D-01
MO Center= 3.4D-02, -1.7D+00, -1.2D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
299 0.223896 11 C pz 357 0.190481 13 O pz
361 0.162081 13 O pz 295 0.144395 11 C pz
353 0.126876 13 O pz 328 0.122820 12 O pz
327 -0.116864 12 O py 303 0.113865 11 C pz
332 0.105892 12 O pz 270 0.099243 10 C pz
Vector 33 Occ=2.000000D+00 E=-4.719949D-01
MO Center= 9.1D-01, -1.4D-01, 1.1D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.155289 6 C py 409 0.138445 17 H s
439 -0.138552 20 H s 240 0.121969 9 C py
239 -0.112945 9 C px 408 0.107814 17 H s
149 0.106821 6 C py 267 0.104410 10 C s
438 -0.104043 20 H s 122 -0.101077 5 C s
Vector 34 Occ=2.000000D+00 E=-4.644617D-01
MO Center= 6.3D-01, -1.4D+00, -1.4D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 0.213474 12 O s 325 0.188262 12 O s
327 -0.184584 12 O py 297 -0.134480 11 C px
323 -0.130094 12 O py 331 -0.126181 12 O py
326 0.120325 12 O px 328 -0.115539 12 O pz
298 0.113187 11 C py 239 -0.099523 9 C px
Vector 35 Occ=2.000000D+00 E=-4.570503D-01
MO Center= -2.1D+00, 4.6D-01, -3.0D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.176801 1 C py 399 0.149112 16 H s
96 -0.137174 4 O pz 68 0.134556 3 O s
66 0.128173 3 O py 389 -0.124766 15 H s
4 0.122347 1 C py 67 -0.120312 3 O pz
14 0.114622 1 C s 100 -0.114737 4 O pz
Vector 36 Occ=2.000000D+00 E=-4.482198D-01
MO Center= -1.7D+00, 7.6D-01, -5.7D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
399 0.184001 16 H s 7 -0.164047 1 C px
94 -0.141026 4 O px 9 -0.138974 1 C pz
398 0.127839 16 H s 98 -0.127090 4 O px
210 0.118466 8 C px 123 0.117296 5 C px
3 -0.112050 1 C px 93 0.108346 4 O s
Vector 37 Occ=2.000000D+00 E=-4.340154D-01
MO Center= -1.4D+00, 5.8D-01, 8.3D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.182888 4 O py 99 0.179687 4 O py
128 -0.156990 5 C py 379 -0.152717 14 H s
389 0.148936 15 H s 9 -0.148140 1 C pz
8 -0.124877 1 C py 91 0.124080 4 O py
66 0.109062 3 O py 211 -0.108479 8 C py
Vector 38 Occ=2.000000D+00 E=-4.286626D-01
MO Center= 6.1D-01, -4.3D-01, 2.1D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
356 0.221320 13 O py 358 -0.164127 13 O s
360 0.164471 13 O py 352 0.151116 13 O py
354 -0.138106 13 O s 181 0.130806 7 C px
419 0.123076 18 H s 152 -0.121460 6 C px
449 0.120339 21 H s 329 -0.109910 12 O s
Vector 39 Occ=2.000000D+00 E=-4.082032D-01
MO Center= 1.3D-01, 6.2D-01, -6.7D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.151642 3 O pz 183 -0.124103 7 C pz
71 0.118737 3 O pz 125 -0.118182 5 C pz
66 0.115116 3 O py 154 -0.114947 6 C pz
241 -0.112937 9 C pz 70 0.104329 3 O py
63 0.102196 3 O pz 37 0.099709 2 C py
Vector 40 Occ=2.000000D+00 E=-3.976057D-01
MO Center= 1.3D+00, 5.5D-01, 1.5D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.143718 7 C py 240 0.132008 9 C py
212 -0.116339 8 C pz 439 -0.115734 20 H s
211 -0.103624 8 C py 186 0.098152 7 C py
178 0.097069 7 C py 124 0.090422 5 C py
66 -0.089772 3 O py 236 0.089155 9 C py
Vector 41 Occ=2.000000D+00 E=-3.882575D-01
MO Center= 8.9D-01, -4.0D-02, 1.6D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
356 0.162134 13 O py 268 0.146939 10 C px
210 0.143538 8 C px 239 -0.142418 9 C px
360 0.126890 13 O py 429 0.121982 19 H s
352 0.110201 13 O py 152 0.109523 6 C px
181 -0.108463 7 C px 96 -0.107828 4 O pz
Vector 42 Occ=2.000000D+00 E=-3.633167D-01
MO Center= -1.3D-01, 2.6D-01, -2.2D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 0.224368 5 C py 95 -0.200319 4 O py
99 -0.199540 4 O py 91 -0.135879 4 O py
96 -0.135546 4 O pz 100 -0.136025 4 O pz
66 0.132403 3 O py 67 0.126653 3 O pz
356 -0.125571 13 O py 70 0.117428 3 O py
Vector 43 Occ=2.000000D+00 E=-3.393976D-01
MO Center= 6.6D-02, -2.2D+00, -9.3D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
357 0.305363 13 O pz 361 0.279970 13 O pz
328 -0.260691 12 O pz 332 -0.220396 12 O pz
353 0.203615 13 O pz 324 -0.173544 12 O pz
299 -0.079053 11 C pz 355 0.078699 13 O px
101 -0.073253 4 O s 359 0.073068 13 O px
Vector 44 Occ=2.000000D+00 E=-3.296995D-01
MO Center= -1.6D+00, 1.4D+00, -7.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.358981 3 O px 69 0.322328 3 O px
61 0.243158 3 O px 14 0.217869 1 C s
43 -0.165556 2 C s 44 0.145350 2 C px
95 -0.125999 4 O py 99 -0.115997 4 O py
67 0.114258 3 O pz 71 0.105958 3 O pz
Vector 45 Occ=2.000000D+00 E=-3.006137D-01
MO Center= 8.9D-01, -2.3D+00, -2.9D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
326 0.290279 12 O px 330 0.258618 12 O px
327 0.240679 12 O py 331 0.219860 12 O py
322 0.197535 12 O px 323 0.162932 12 O py
304 -0.124190 11 C s 355 0.124720 13 O px
269 0.122365 10 C py 300 -0.110858 11 C s
Vector 46 Occ=2.000000D+00 E=-2.908740D-01
MO Center= 1.3D+00, -4.4D-02, 1.5D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
270 0.223035 10 C pz 183 -0.198776 7 C pz
274 0.172487 10 C pz 187 -0.161747 7 C pz
154 -0.142324 6 C pz 241 0.142948 9 C pz
266 0.139151 10 C pz 328 -0.129677 12 O pz
179 -0.125300 7 C pz 327 0.119715 12 O py
Vector 47 Occ=2.000000D+00 E=-2.857176D-01
MO Center= 1.3D+00, 5.6D-01, 3.0D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.221302 5 C pz 212 -0.218836 8 C pz
129 0.188895 5 C pz 216 -0.181379 8 C pz
154 0.170535 6 C pz 241 -0.164004 9 C pz
158 0.139166 6 C pz 121 0.138419 5 C pz
208 -0.137951 8 C pz 245 -0.129030 9 C pz
Vector 48 Occ=0.000000D+00 E=-6.087957D-02
MO Center= 1.1D+00, -2.4D-01, 1.4D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 0.449442 10 C pz 133 -0.341020 5 C pz
187 0.270386 7 C pz 191 0.261651 7 C pz
274 0.244113 10 C pz 131 -0.231813 5 C px
43 -0.227212 2 C s 249 -0.225164 9 C pz
303 0.209730 11 C pz 129 -0.201066 5 C pz
Vector 49 Occ=0.000000D+00 E=-3.542173D-02
MO Center= 3.0D-01, 8.1D-01, 6.8D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -0.668154 2 C s 14 0.609559 1 C s
162 0.458087 6 C pz 133 -0.359420 5 C pz
131 -0.356539 5 C px 217 -0.340600 8 C s
160 0.327536 6 C px 188 -0.311096 7 C s
41 0.280365 2 C py 249 0.281512 9 C pz
Vector 50 Occ=0.000000D+00 E=-1.640995D-02
MO Center= -9.7D-01, 9.4D-01, 3.9D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.048187 1 C s 381 -0.730759 14 H s
411 -0.702039 17 H s 217 0.527286 8 C s
131 0.493289 5 C px 44 0.401376 2 C px
160 -0.402515 6 C px 161 0.331894 6 C py
391 0.331329 15 H s 42 0.321898 2 C pz
Vector 51 Occ=0.000000D+00 E=-1.079408D-02
MO Center= -2.8D+00, 7.8D-01, 4.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.639411 1 C s 217 1.282828 8 C s
43 -1.226066 2 C s 381 -1.211001 14 H s
411 -1.146845 17 H s 391 -1.046624 15 H s
160 -0.928091 6 C px 401 -0.631609 16 H s
246 0.567590 9 C s 190 0.512680 7 C py
Vector 52 Occ=0.000000D+00 E= 1.366287D-03
MO Center= 2.3D+00, 2.1D+00, 5.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.085594 1 C s 43 -2.474741 2 C s
421 2.448694 18 H s 217 -2.241006 8 C s
190 -1.798313 7 C py 431 1.803697 19 H s
131 -1.487432 5 C px 188 -1.191182 7 C s
160 1.043310 6 C px 411 0.959870 17 H s
Vector 53 Occ=0.000000D+00 E= 1.721386D-02
MO Center= 1.4D+00, 9.8D-01, 5.2D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
411 3.435116 17 H s 217 2.819932 8 C s
431 -2.685900 19 H s 161 -2.245537 6 C py
159 -2.214568 6 C s 218 1.924946 8 C px
441 -1.898260 20 H s 189 -1.838561 7 C px
248 -1.651508 9 C py 421 1.109980 18 H s
Vector 54 Occ=0.000000D+00 E= 2.554878D-02
MO Center= -2.3D+00, 6.9D-01, 3.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.198722 1 C s 43 -4.425918 2 C s
401 -2.754419 16 H s 451 1.888431 21 H s
411 1.846091 17 H s 131 -1.753742 5 C px
160 1.588919 6 C px 248 1.368129 9 C py
161 -1.256616 6 C py 421 -1.259841 18 H s
Vector 55 Occ=0.000000D+00 E= 3.264607D-02
MO Center= -2.0D+00, 4.8D-01, 1.4D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.901003 1 C s 43 -4.881433 2 C s
381 -3.165097 14 H s 44 2.435740 2 C px
431 -2.086392 19 H s 411 1.852500 17 H s
15 1.831675 1 C px 160 1.713985 6 C px
218 1.661577 8 C px 391 1.563109 15 H s
Vector 56 Occ=0.000000D+00 E= 3.362043D-02
MO Center= 2.7D-01, 8.4D-01, 2.2D-01, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
421 -4.393545 18 H s 14 4.130915 1 C s
43 -3.354949 2 C s 190 3.367123 7 C py
411 2.807904 17 H s 441 2.808351 20 H s
161 -2.193643 6 C py 248 2.195748 9 C py
277 -1.495808 10 C py 401 1.501629 16 H s
Vector 57 Occ=0.000000D+00 E= 4.351341D-02
MO Center= 5.0D-01, -5.5D-01, 9.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 1.579466 15 H s 401 -1.262697 16 H s
14 -1.147115 1 C s 431 0.904975 19 H s
451 -0.902766 21 H s 220 0.795068 8 C pz
133 -0.780043 5 C pz 191 -0.774408 7 C pz
421 -0.696587 18 H s 190 0.690864 7 C py
Vector 58 Occ=0.000000D+00 E= 4.660018D-02
MO Center= -4.2D-01, 3.3D-01, 2.6D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.732365 1 C s 43 -5.169160 2 C s
44 2.179914 2 C px 391 -2.141907 15 H s
401 2.132090 16 H s 188 -2.086024 7 C s
441 -2.003200 20 H s 421 1.830295 18 H s
411 -1.789413 17 H s 15 1.609378 1 C px
Vector 59 Occ=0.000000D+00 E= 5.075687D-02
MO Center= 3.9D-01, 8.3D-03, 1.1D-01, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.813603 1 C s 43 -7.775900 2 C s
218 -4.361359 8 C px 431 4.293547 19 H s
441 -4.157171 20 H s 217 4.075331 8 C s
44 3.866116 2 C px 159 -3.881221 6 C s
247 3.159081 9 C px 15 2.985250 1 C px
Vector 60 Occ=0.000000D+00 E= 5.762049D-02
MO Center= 2.2D-01, 7.2D-01, -4.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.621827 1 C s 44 4.166210 2 C px
217 -3.438251 8 C s 160 2.812172 6 C px
431 -2.803342 19 H s 421 2.705017 18 H s
441 2.716770 20 H s 159 2.605243 6 C s
190 -2.573149 7 C py 381 2.389299 14 H s
Vector 61 Occ=0.000000D+00 E= 6.258569D-02
MO Center= -5.7D-01, 1.4D-01, 7.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 4.284024 5 C px 451 2.725193 21 H s
391 -2.711295 15 H s 14 2.385734 1 C s
411 -2.075941 17 H s 401 2.050567 16 H s
101 1.810750 4 O s 160 -1.573743 6 C px
161 1.555051 6 C py 132 -1.291808 5 C py
Vector 62 Occ=0.000000D+00 E= 7.122675D-02
MO Center= -1.0D-02, 8.3D-01, -6.7D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
411 3.215740 17 H s 160 2.798221 6 C px
421 -2.715758 18 H s 431 2.248121 19 H s
188 -2.207051 7 C s 304 1.812501 11 C s
381 -1.682930 14 H s 190 1.649191 7 C py
247 1.546096 9 C px 159 -1.499884 6 C s
Vector 63 Occ=0.000000D+00 E= 8.033703D-02
MO Center= -6.2D-01, -7.3D-01, 7.2D-02, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.643086 2 C s 14 -7.152825 1 C s
131 4.938630 5 C px 217 4.642686 8 C s
441 -4.420199 20 H s 160 -3.834785 6 C px
188 3.537519 7 C s 248 -3.183518 9 C py
159 -3.116488 6 C s 15 -3.095921 1 C px
Vector 64 Occ=0.000000D+00 E= 8.415274D-02
MO Center= 4.0D-01, 1.8D-01, -1.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 3.157247 10 C pz 133 -2.521293 5 C pz
14 -2.105782 1 C s 411 1.843204 17 H s
304 -1.827511 11 C s 307 -1.785730 11 C pz
131 -1.696753 5 C px 188 1.652633 7 C s
249 -1.657726 9 C pz 217 -1.558382 8 C s
Vector 65 Occ=0.000000D+00 E= 9.303261D-02
MO Center= -1.8D+00, 4.5D-01, 2.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 6.185974 7 C s 217 5.401918 8 C s
304 -4.969245 11 C s 17 3.645945 1 C pz
381 -3.587124 14 H s 160 -3.485078 6 C px
44 -3.319174 2 C px 130 -2.977095 5 C s
277 -2.765562 10 C py 189 -2.162121 7 C px
Vector 66 Occ=0.000000D+00 E= 9.441919D-02
MO Center= -7.5D-01, 7.7D-01, -4.7D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.723442 1 C s 44 3.640080 2 C px
131 2.946486 5 C px 421 2.429424 18 H s
46 2.351745 2 C pz 190 -2.346491 7 C py
278 -2.194654 10 C pz 133 2.160146 5 C pz
16 2.034148 1 C py 381 -1.965013 14 H s
Vector 67 Occ=0.000000D+00 E= 1.006825D-01
MO Center= -1.3D+00, 1.0D-01, -3.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.376867 2 C s 304 15.282166 11 C s
188 -10.816902 7 C s 14 -9.972245 1 C s
159 -6.863360 6 C s 277 6.617081 10 C py
219 6.459216 8 C py 247 5.354173 9 C px
190 5.188852 7 C py 15 -4.795570 1 C px
Vector 68 Occ=0.000000D+00 E= 1.047048D-01
MO Center= 1.6D+00, 1.1D+00, 3.0D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 8.910477 8 C s 131 6.152146 5 C px
190 5.481857 7 C py 159 -4.713821 6 C s
160 -4.346195 6 C px 14 4.003194 1 C s
421 -3.866767 18 H s 219 3.541532 8 C py
304 3.543211 11 C s 44 3.264119 2 C px
Vector 69 Occ=0.000000D+00 E= 1.079621D-01
MO Center= -4.5D-01, 7.5D-01, 3.4D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.836727 6 C s 217 -10.759637 8 C s
189 6.613148 7 C px 131 -5.258678 5 C px
161 4.954677 6 C py 275 4.858445 10 C s
130 4.623102 5 C s 411 -4.491111 17 H s
190 -4.343537 7 C py 43 3.851406 2 C s
Vector 70 Occ=0.000000D+00 E= 1.164162D-01
MO Center= -3.0D-01, 6.1D-01, 2.7D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.720589 1 C s 217 17.216243 8 C s
188 14.033503 7 C s 304 -12.965690 11 C s
43 -12.550015 2 C s 160 -9.877613 6 C px
130 -6.235524 5 C s 44 5.921251 2 C px
132 -5.680219 5 C py 159 -5.445127 6 C s
Vector 71 Occ=0.000000D+00 E= 1.226431D-01
MO Center= 8.3D-01, 3.4D-01, 3.5D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 7.278873 7 C s 304 -6.614346 11 C s
160 -5.473377 6 C px 411 -4.736920 17 H s
218 -3.883761 8 C px 246 -3.782985 9 C s
130 -3.575042 5 C s 431 3.385240 19 H s
219 -3.363387 8 C py 43 3.338281 2 C s
Vector 72 Occ=0.000000D+00 E= 1.241447D-01
MO Center= 1.7D+00, -9.1D-02, 3.2D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 14.962221 7 C s 304 -15.019115 11 C s
218 10.557840 8 C px 159 10.089850 6 C s
219 -8.453466 8 C py 431 -8.453693 19 H s
43 8.204405 2 C s 14 -7.476912 1 C s
247 -7.374711 9 C px 246 -5.945885 9 C s
Vector 73 Occ=0.000000D+00 E= 1.290541D-01
MO Center= 8.8D-01, 7.0D-01, 2.7D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.022791 8 C s 411 5.981292 17 H s
161 -4.730865 6 C py 431 -4.208040 19 H s
218 3.963023 8 C px 159 -3.316060 6 C s
44 -3.093480 2 C px 248 -3.066882 9 C py
189 -2.965870 7 C px 391 -2.521178 15 H s
Vector 74 Occ=0.000000D+00 E= 1.316303D-01
MO Center= 1.8D+00, 1.2D+00, 4.1D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 11.239440 11 C s 190 10.942650 7 C py
188 -9.917608 7 C s 421 -9.599935 18 H s
43 -6.999910 2 C s 159 -6.507521 6 C s
248 6.236078 9 C py 219 5.535247 8 C py
277 4.676534 10 C py 441 4.672904 20 H s
Vector 75 Occ=0.000000D+00 E= 1.364660D-01
MO Center= 4.7D-01, -5.6D-02, 4.6D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 7.353579 8 C s 14 -5.626857 1 C s
441 -4.890965 20 H s 44 -4.602147 2 C px
189 -4.565023 7 C px 248 -4.242253 9 C py
451 -4.196708 21 H s 131 -3.523591 5 C px
160 -3.330445 6 C px 246 3.250658 9 C s
Vector 76 Occ=0.000000D+00 E= 1.396101D-01
MO Center= -1.2D-01, 4.9D-01, 2.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.948260 8 C s 159 -3.927253 6 C s
160 -3.198801 6 C px 401 -2.792140 16 H s
17 -2.660742 1 C pz 381 2.627644 14 H s
451 2.600198 21 H s 189 -2.552455 7 C px
14 -2.312669 1 C s 411 -2.169111 17 H s
Vector 77 Occ=0.000000D+00 E= 1.415420D-01
MO Center= -1.1D+00, 6.9D-01, 2.8D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 21.732224 1 C s 43 -14.826691 2 C s
188 -10.486815 7 C s 160 8.404805 6 C px
44 6.174687 2 C px 217 -6.063473 8 C s
304 4.820418 11 C s 130 4.601953 5 C s
411 4.420185 17 H s 401 -4.343284 16 H s
Vector 78 Occ=0.000000D+00 E= 1.466091D-01
MO Center= 2.4D-01, -5.3D-01, 3.7D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 14.945612 8 C s 159 -9.179057 6 C s
14 -8.087958 1 C s 189 -7.338552 7 C px
160 -6.954011 6 C px 190 5.487658 7 C py
304 4.287119 11 C s 391 4.308412 15 H s
219 3.866204 8 C py 246 3.362841 9 C s
Vector 79 Occ=0.000000D+00 E= 1.513875D-01
MO Center= -1.0D+00, 1.3D+00, -8.9D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.743300 1 C s 44 8.894902 2 C px
43 -6.832844 2 C s 217 -6.519795 8 C s
160 5.624037 6 C px 133 4.405018 5 C pz
401 4.060131 16 H s 15 4.025218 1 C px
162 -3.891181 6 C pz 451 -3.689669 21 H s
Vector 80 Occ=0.000000D+00 E= 1.525646D-01
MO Center= 5.7D-01, -1.1D-01, 2.0D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 7.965891 20 H s 247 -7.123838 9 C px
219 -6.304325 8 C py 217 -6.191670 8 C s
248 6.140580 9 C py 14 -5.852062 1 C s
44 -5.675897 2 C px 189 5.445673 7 C px
305 -4.890266 11 C px 131 -4.789140 5 C px
Vector 81 Occ=0.000000D+00 E= 1.600754D-01
MO Center= -6.5D-01, 2.1D-01, 3.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.764880 1 C s 43 -16.753137 2 C s
217 -8.264810 8 C s 44 7.343576 2 C px
160 6.816120 6 C px 188 -5.791103 7 C s
132 4.845954 5 C py 248 4.637412 9 C py
381 -4.216397 14 H s 15 4.182877 1 C px
Vector 82 Occ=0.000000D+00 E= 1.647116D-01
MO Center= 6.9D-01, -7.9D-01, -1.9D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.108499 2 C s 14 -13.538825 1 C s
188 8.307534 7 C s 304 -7.558437 11 C s
217 6.489367 8 C s 130 -6.379397 5 C s
218 6.253989 8 C px 431 -5.696304 19 H s
246 -5.309194 9 C s 305 5.273940 11 C px
Vector 83 Occ=0.000000D+00 E= 1.710059D-01
MO Center= -5.8D-01, 6.5D-01, 2.9D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 10.352464 8 C s 219 8.263051 8 C py
159 -7.527049 6 C s 189 -7.404964 7 C px
188 -7.282626 7 C s 304 4.614061 11 C s
391 4.488553 15 H s 246 4.340018 9 C s
421 4.089138 18 H s 160 -3.989259 6 C px
Vector 84 Occ=0.000000D+00 E= 1.728879D-01
MO Center= -4.7D-01, 2.9D-01, 5.4D-02, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 26.848800 8 C s 159 -19.660135 6 C s
160 -13.481814 6 C px 189 -11.071396 7 C px
190 10.357467 7 C py 275 -9.520138 10 C s
131 9.141816 5 C px 218 -9.144084 8 C px
130 -8.615467 5 C s 441 -8.655260 20 H s
Vector 85 Occ=0.000000D+00 E= 1.842426D-01
MO Center= -2.4D-01, 2.8D-01, 2.2D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 15.587430 1 C s 217 -13.013672 8 C s
188 -12.662274 7 C s 43 -9.607157 2 C s
161 8.017908 6 C py 44 7.769681 2 C px
159 7.503821 6 C s 218 6.970629 8 C px
411 -6.667024 17 H s 160 5.750929 6 C px
Vector 86 Occ=0.000000D+00 E= 1.874067D-01
MO Center= -3.5D-03, 4.6D-01, -1.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 34.239172 1 C s 43 -29.425490 2 C s
44 14.678764 2 C px 217 11.122714 8 C s
15 8.865362 1 C px 160 -7.366898 6 C px
159 -7.061594 6 C s 304 -5.911674 11 C s
218 -4.584502 8 C px 131 4.505992 5 C px
Vector 87 Occ=0.000000D+00 E= 1.910615D-01
MO Center= 8.7D-01, 4.9D-01, 2.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 24.524085 8 C s 159 -18.110140 6 C s
189 -15.570733 7 C px 304 9.403028 11 C s
275 -8.340587 10 C s 219 8.195515 8 C py
43 -7.331809 2 C s 190 7.322169 7 C py
131 -6.774082 5 C px 161 -6.362756 6 C py
Vector 88 Occ=0.000000D+00 E= 1.942799D-01
MO Center= 7.3D-01, 6.0D-01, 2.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.037530 1 C s 44 14.532228 2 C px
131 11.746589 5 C px 277 -7.497727 10 C py
130 -6.030559 5 C s 246 -5.039854 9 C s
43 -4.846232 2 C s 15 4.052466 1 C px
133 3.857993 5 C pz 247 3.265560 9 C px
Vector 89 Occ=0.000000D+00 E= 1.976637D-01
MO Center= 1.7D-01, 1.3D-01, 2.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -24.140655 2 C s 14 23.379876 1 C s
217 17.428227 8 C s 159 -9.854581 6 C s
131 -9.212235 5 C px 189 -8.967492 7 C px
44 8.574125 2 C px 304 -7.269000 11 C s
132 -4.948295 5 C py 247 -4.747169 9 C px
Vector 90 Occ=0.000000D+00 E= 2.016346D-01
MO Center= -2.4D-01, 9.2D-03, 4.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 -23.872790 11 C s 188 23.112849 7 C s
14 20.317419 1 C s 43 -19.708416 2 C s
277 -12.636832 10 C py 276 -11.160676 10 C px
246 -11.036960 9 C s 219 -10.642380 8 C py
130 -7.893169 5 C s 133 -7.183531 5 C pz
Vector 91 Occ=0.000000D+00 E= 2.060321D-01
MO Center= 5.0D-01, 3.9D-01, 3.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -26.306139 8 C s 14 25.897509 1 C s
43 -25.663565 2 C s 159 17.065164 6 C s
188 -16.410476 7 C s 189 13.679960 7 C px
130 13.246254 5 C s 160 12.695385 6 C px
161 10.207797 6 C py 304 9.244659 11 C s
Vector 92 Occ=0.000000D+00 E= 2.141876D-01
MO Center= -1.0D+00, 7.0D-02, 1.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 28.625658 8 C s 159 -18.047269 6 C s
43 -16.266463 2 C s 14 14.659779 1 C s
189 -12.844695 7 C px 160 -11.473766 6 C px
130 -8.949773 5 C s 188 7.832395 7 C s
275 -7.107905 10 C s 161 -6.642991 6 C py
Vector 93 Occ=0.000000D+00 E= 2.165621D-01
MO Center= 4.0D-01, 2.7D-01, 3.3D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 26.109559 1 C s 44 17.143658 2 C px
278 -10.683335 10 C pz 133 9.745908 5 C pz
43 -9.697258 2 C s 217 -9.017750 8 C s
131 8.539222 5 C px 160 8.048282 6 C px
132 -6.253516 5 C py 15 6.170601 1 C px
Vector 94 Occ=0.000000D+00 E= 2.275053D-01
MO Center= -3.6D-01, 8.5D-01, -1.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 39.056051 8 C s 160 -24.680284 6 C px
188 19.741311 7 C s 159 -18.511701 6 C s
43 -15.608466 2 C s 189 -13.929485 7 C px
130 -11.978761 5 C s 276 -10.679794 10 C px
304 -9.785781 11 C s 161 -8.604463 6 C py
Vector 95 Occ=0.000000D+00 E= 2.410700D-01
MO Center= 3.5D-01, -4.9D-01, 7.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 7.900403 5 C px 304 5.207766 11 C s
133 5.138656 5 C pz 189 4.478377 7 C px
43 4.133288 2 C s 277 4.110924 10 C py
305 4.004945 11 C px 247 3.915755 9 C px
217 -3.825316 8 C s 160 -3.723594 6 C px
Vector 96 Occ=0.000000D+00 E= 2.428393D-01
MO Center= -6.5D-01, 7.4D-01, 2.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 45.838966 8 C s 159 -29.444030 6 C s
160 -24.260210 6 C px 189 -19.063049 7 C px
130 -15.197181 5 C s 131 14.390373 5 C px
190 14.065963 7 C py 275 -11.974427 10 C s
188 10.160626 7 C s 14 9.977279 1 C s
Vector 97 Occ=0.000000D+00 E= 2.497549D-01
MO Center= 8.1D-01, 2.7D-01, -8.3D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -34.769096 8 C s 159 33.810239 6 C s
304 -29.819785 11 C s 188 29.479931 7 C s
14 -24.357265 1 C s 219 -23.719425 8 C py
43 19.955903 2 C s 189 19.319198 7 C px
246 -16.641020 9 C s 190 -16.088249 7 C py
Vector 98 Occ=0.000000D+00 E= 2.535452D-01
MO Center= 1.3D+00, 1.7D-01, 2.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 36.152242 8 C s 159 -30.226615 6 C s
189 -21.481304 7 C px 219 17.037701 8 C py
304 15.662623 11 C s 190 14.577206 7 C py
275 -12.655892 10 C s 131 11.809692 5 C px
161 -10.942057 6 C py 160 -9.994168 6 C px
Vector 99 Occ=0.000000D+00 E= 2.602086D-01
MO Center= 5.1D-01, 1.5D-02, 1.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 -44.498773 11 C s 188 42.889842 7 C s
219 -18.903537 8 C py 247 -16.867653 9 C px
277 -15.943669 10 C py 159 15.601007 6 C s
14 13.947317 1 C s 246 -12.572681 9 C s
248 -10.938343 9 C py 306 -9.979322 11 C py
Vector 100 Occ=0.000000D+00 E= 2.664432D-01
MO Center= 2.6D-01, -2.5D-01, -1.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 48.476505 7 C s 304 -42.407100 11 C s
217 35.621691 8 C s 160 -20.552120 6 C px
130 -16.921411 5 C s 132 -14.597160 5 C py
276 -14.613629 10 C px 248 -14.430974 9 C py
277 -13.709325 10 C py 247 -13.512977 9 C px
Vector 101 Occ=0.000000D+00 E= 2.732926D-01
MO Center= -1.2D+00, 2.1D-01, -2.0D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 27.496093 8 C s 188 23.037369 7 C s
160 -16.777737 6 C px 130 -15.256863 5 C s
131 13.865174 5 C px 159 -13.866561 6 C s
304 -13.299741 11 C s 43 11.907483 2 C s
14 -9.751358 1 C s 189 -9.658217 7 C px
Vector 102 Occ=0.000000D+00 E= 2.833348D-01
MO Center= 7.5D-01, 1.4D+00, 4.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 17.814615 7 C s 304 -17.313928 11 C s
131 11.808668 5 C px 160 -11.774955 6 C px
43 11.233121 2 C s 190 -11.024884 7 C py
130 -10.737629 5 C s 217 9.322225 8 C s
421 8.838378 18 H s 246 -8.076392 9 C s
Vector 103 Occ=0.000000D+00 E= 2.891950D-01
MO Center= 5.1D-01, -6.5D-01, 3.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -14.668942 7 C s 160 13.338521 6 C px
131 -11.815235 5 C px 217 -10.285874 8 C s
304 9.733323 11 C s 130 9.273319 5 C s
246 7.740362 9 C s 247 7.708907 9 C px
441 -6.683965 20 H s 14 6.524689 1 C s
Vector 104 Occ=0.000000D+00 E= 2.917086D-01
MO Center= -6.2D-01, -3.6D-01, -7.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.732564 2 C s 14 -12.761082 1 C s
39 6.327184 2 C s 44 -5.207448 2 C px
72 -4.354896 3 O s 101 -4.149192 4 O s
15 -4.005163 1 C px 277 3.296925 10 C py
248 -2.459628 9 C py 391 -2.381454 15 H s
Vector 105 Occ=0.000000D+00 E= 3.018424D-01
MO Center= -7.3D-01, 1.6D-01, -3.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 7.879855 8 C s 159 -6.777396 6 C s
218 -6.446349 8 C px 160 -6.280590 6 C px
131 6.090434 5 C px 247 4.988473 9 C px
43 4.262804 2 C s 219 4.263253 8 C py
248 -3.898352 9 C py 275 -3.737397 10 C s
Vector 106 Occ=0.000000D+00 E= 3.083611D-01
MO Center= -3.8D-01, -1.2D+00, 2.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 26.074261 1 C s 159 -15.721851 6 C s
43 -15.570538 2 C s 217 13.479354 8 C s
188 -11.670430 7 C s 44 11.325644 2 C px
190 9.657532 7 C py 219 8.577625 8 C py
247 8.295170 9 C px 304 8.015339 11 C s
Vector 107 Occ=0.000000D+00 E= 3.111036D-01
MO Center= 4.6D-01, -1.9D-01, 2.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 43.748956 8 C s 159 -29.600376 6 C s
189 -21.396399 7 C px 160 -17.511739 6 C px
161 -14.511298 6 C py 190 13.412384 7 C py
275 -13.116225 10 C s 219 10.549277 8 C py
130 -10.415459 5 C s 248 -9.884789 9 C py
Vector 108 Occ=0.000000D+00 E= 3.128214D-01
MO Center= 3.2D-01, -1.8D+00, -4.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.867605 1 C s 306 -5.273799 11 C py
304 -5.020174 11 C s 218 4.825511 8 C px
190 -4.681161 7 C py 248 -3.697603 9 C py
188 3.665310 7 C s 132 -3.532556 5 C py
160 3.208737 6 C px 450 -3.143455 21 H s
Vector 109 Occ=0.000000D+00 E= 3.174264D-01
MO Center= -8.4D-01, 4.7D-01, -5.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.993454 1 C s 217 23.018406 8 C s
43 -18.020410 2 C s 160 -13.963385 6 C px
159 -12.030805 6 C s 304 -10.099004 11 C s
188 9.986879 7 C s 218 -8.073198 8 C px
130 -7.416410 5 C s 189 -7.159355 7 C px
Vector 110 Occ=0.000000D+00 E= 3.215254D-01
MO Center= -5.5D-01, -8.8D-01, 2.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 11.123120 8 C s 159 -9.075720 6 C s
304 8.162039 11 C s 218 -7.891720 8 C px
160 -7.469611 6 C px 276 -6.099982 10 C px
362 -5.649446 13 O s 247 5.620361 9 C px
101 -5.063395 4 O s 189 -4.981843 7 C px
Vector 111 Occ=0.000000D+00 E= 3.243723D-01
MO Center= -4.0D-01, 7.0D-01, -2.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 29.517517 1 C s 43 -28.417408 2 C s
159 14.794808 6 C s 217 -14.132290 8 C s
218 11.062050 8 C px 160 10.482360 6 C px
131 -9.146396 5 C px 275 8.308081 10 C s
277 -8.092522 10 C py 190 -8.027730 7 C py
Vector 112 Occ=0.000000D+00 E= 3.305577D-01
MO Center= 6.4D-01, -7.8D-01, -2.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 35.232596 8 C s 160 -19.844393 6 C px
43 -19.172803 2 C s 159 -18.675462 6 C s
189 -13.539287 7 C px 218 -12.678577 8 C px
14 11.916557 1 C s 188 10.993255 7 C s
130 -8.516272 5 C s 275 -7.786595 10 C s
Vector 113 Occ=0.000000D+00 E= 3.395395D-01
MO Center= 7.9D-02, 2.8D-01, 3.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.332601 1 C s 188 -14.248823 7 C s
217 -14.074594 8 C s 160 12.086236 6 C px
304 11.841926 11 C s 132 11.451061 5 C py
43 -11.240384 2 C s 44 9.717939 2 C px
276 9.693363 10 C px 411 8.184939 17 H s
Vector 114 Occ=0.000000D+00 E= 3.417750D-01
MO Center= 5.1D-01, 4.3D-01, -8.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.900604 1 C s 44 10.168313 2 C px
248 -9.283715 9 C py 304 -9.262449 11 C s
190 -6.913901 7 C py 131 6.554082 5 C px
217 6.572081 8 C s 161 6.422524 6 C py
43 -6.018998 2 C s 132 -5.884033 5 C py
Vector 115 Occ=0.000000D+00 E= 3.540412D-01
MO Center= -4.2D-01, 2.6D-03, 6.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.362870 4 O s 131 7.588860 5 C px
276 -6.014768 10 C px 247 5.952524 9 C px
218 -5.701762 8 C px 441 -4.258653 20 H s
14 4.063009 1 C s 132 -3.815096 5 C py
431 3.460406 19 H s 184 -3.064390 7 C s
Vector 116 Occ=0.000000D+00 E= 3.558570D-01
MO Center= -3.2D-01, -3.5D-01, -4.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -17.505015 2 C s 14 17.159049 1 C s
217 -12.766113 8 C s 159 11.749818 6 C s
190 -10.163651 7 C py 362 -7.348880 13 O s
277 -7.128338 10 C py 305 -6.703365 11 C px
275 6.335056 10 C s 160 5.928133 6 C px
Vector 117 Occ=0.000000D+00 E= 3.589860D-01
MO Center= 1.2D+00, -6.7D-01, -3.9D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 23.498581 7 C s 14 -20.670402 1 C s
304 -18.489718 11 C s 43 18.005275 2 C s
217 17.009863 8 C s 248 -11.755808 9 C py
189 -10.360647 7 C px 44 -10.125274 2 C px
130 -9.513750 5 C s 218 7.834628 8 C px
Vector 118 Occ=0.000000D+00 E= 3.645327D-01
MO Center= 1.6D-01, -8.4D-01, 3.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.260859 2 C s 14 -14.495905 1 C s
188 8.694415 7 C s 190 -7.802209 7 C py
246 -7.583763 9 C s 277 -7.440643 10 C py
101 6.752248 4 O s 304 -6.440146 11 C s
217 -6.106958 8 C s 130 -6.075307 5 C s
Vector 119 Occ=0.000000D+00 E= 3.727717D-01
MO Center= 4.1D-01, -5.9D-01, -1.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 21.815978 8 C s 160 -14.207953 6 C px
159 -13.104879 6 C s 362 -12.468061 13 O s
247 12.333050 9 C px 218 -10.605479 8 C px
276 -10.583878 10 C px 219 9.269416 8 C py
304 8.731546 11 C s 441 -8.272873 20 H s
Vector 120 Occ=0.000000D+00 E= 3.835323D-01
MO Center= -4.9D-01, 5.9D-01, -3.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.983415 1 C s 44 11.302214 2 C px
188 -6.100328 7 C s 160 5.723176 6 C px
217 -5.017187 8 C s 271 4.556670 10 C s
43 -3.527668 2 C s 184 -3.485352 7 C s
101 -3.449342 4 O s 102 3.414827 4 O px
Vector 121 Occ=0.000000D+00 E= 3.897900D-01
MO Center= 3.7D-01, 2.8D-01, -1.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 7.822651 5 C px 304 -7.756306 11 C s
218 7.411541 8 C px 44 6.500488 2 C px
271 -6.140764 10 C s 188 5.649715 7 C s
43 5.446788 2 C s 247 -5.407391 9 C px
130 -4.151215 5 C s 431 -4.078098 19 H s
Vector 122 Occ=0.000000D+00 E= 4.014429D-01
MO Center= -1.4D+00, 2.0D-01, 8.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 25.484182 2 C s 14 -22.569463 1 C s
217 -18.821291 8 C s 160 13.064168 6 C px
44 -10.968045 2 C px 159 9.690757 6 C s
362 -9.508743 13 O s 304 8.185119 11 C s
450 7.603392 21 H s 188 -6.305335 7 C s
Vector 123 Occ=0.000000D+00 E= 4.224259D-01
MO Center= 1.7D-01, 2.7D-01, 2.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 17.577420 8 C s 160 -12.519469 6 C px
159 -10.711657 6 C s 190 8.321964 7 C py
44 -8.248811 2 C px 218 -7.308972 8 C px
131 7.177119 5 C px 14 -7.070700 1 C s
188 6.377811 7 C s 276 -5.939390 10 C px
Vector 124 Occ=0.000000D+00 E= 4.276338D-01
MO Center= 2.6D-01, -1.2D+00, 8.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.451313 2 C s 159 -12.625506 6 C s
217 12.227177 8 C s 14 -11.513919 1 C s
304 10.121873 11 C s 190 6.942020 7 C py
189 -6.896876 7 C px 219 6.888718 8 C py
101 6.475052 4 O s 275 -6.276086 10 C s
Vector 125 Occ=0.000000D+00 E= 4.348211D-01
MO Center= -1.2D+00, 1.3D-01, -1.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 6.431820 5 C px 277 5.346263 10 C py
10 4.765759 1 C s 155 -4.110528 6 C s
247 3.856962 9 C px 160 -3.631583 6 C px
304 3.604401 11 C s 39 3.552385 2 C s
72 -3.271255 3 O s 362 3.177262 13 O s
Vector 126 Occ=0.000000D+00 E= 4.416332D-01
MO Center= -1.2D-01, 1.5D-02, -5.1D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 17.298884 8 C s 188 12.284348 7 C s
160 -10.515070 6 C px 43 -9.846887 2 C s
130 -9.258682 5 C s 159 -8.728389 6 C s
277 -8.705143 10 C py 14 8.238771 1 C s
304 -7.917894 11 C s 126 6.626457 5 C s
Vector 127 Occ=0.000000D+00 E= 4.501309D-01
MO Center= -1.2D+00, 8.0D-01, -1.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 -7.724321 11 C s 188 7.372124 7 C s
72 6.039885 3 O s 131 5.811472 5 C px
242 -5.328980 9 C s 10 -5.286384 1 C s
217 5.207043 8 C s 248 -4.879442 9 C py
362 4.670854 13 O s 160 -4.018609 6 C px
Vector 128 Occ=0.000000D+00 E= 4.544214D-01
MO Center= 8.5D-01, 8.5D-01, 2.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 13.160131 11 C s 188 -10.606522 7 C s
242 6.145225 9 C s 247 6.095051 9 C px
217 -5.868116 8 C s 132 5.045544 5 C py
130 4.626656 5 C s 219 4.584859 8 C py
248 4.335794 9 C py 160 4.282874 6 C px
Vector 129 Occ=0.000000D+00 E= 4.772775D-01
MO Center= 8.0D-03, 3.6D-01, -4.6D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 10.273575 8 C s 160 -7.170560 6 C px
189 -5.996961 7 C px 155 -5.684572 6 C s
159 -5.412164 6 C s 333 4.268305 12 O s
14 -3.640275 1 C s 219 3.491538 8 C py
184 3.333936 7 C s 271 -3.276283 10 C s
Vector 130 Occ=0.000000D+00 E= 4.777804D-01
MO Center= -1.4D-01, 2.8D-01, 3.5D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.540064 2 C s 14 -12.713861 1 C s
217 -6.517497 8 C s 72 -6.438911 3 O s
160 5.709022 6 C px 131 -5.301789 5 C px
101 -5.053439 4 O s 277 4.460531 10 C py
304 4.326934 11 C s 213 -4.093578 8 C s
Vector 131 Occ=0.000000D+00 E= 4.868285D-01
MO Center= 1.5D-01, 2.2D-01, 1.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -29.795875 2 C s 14 29.240854 1 C s
217 25.322499 8 C s 160 -12.991253 6 C px
159 -10.833877 6 C s 44 10.497652 2 C px
188 10.235189 7 C s 304 -9.118021 11 C s
126 8.362872 5 C s 189 -7.004726 7 C px
Vector 132 Occ=0.000000D+00 E= 4.967926D-01
MO Center= 1.3D+00, -1.3D-01, 2.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 14.724695 11 C s 43 13.449126 2 C s
14 -10.412380 1 C s 188 -10.183927 7 C s
300 8.289522 11 C s 131 6.313034 5 C px
247 6.042772 9 C px 126 -5.783542 5 C s
333 -5.791865 12 O s 219 4.825716 8 C py
Vector 133 Occ=0.000000D+00 E= 5.044385D-01
MO Center= 5.4D-01, 3.8D-01, 3.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 20.820256 8 C s 159 -17.798043 6 C s
43 -11.137789 2 C s 300 10.289313 11 C s
14 10.008255 1 C s 189 -9.122464 7 C px
190 7.983803 7 C py 160 -7.749476 6 C px
161 -7.504429 6 C py 219 7.508064 8 C py
Vector 134 Occ=0.000000D+00 E= 5.077638D-01
MO Center= -2.7D-01, 3.3D-01, 2.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.812250 1 C s 43 -10.542844 2 C s
217 9.180421 8 C s 126 -7.656691 5 C s
161 -5.625703 6 C py 159 -5.396532 6 C s
188 5.299715 7 C s 190 5.199364 7 C py
277 -5.074371 10 C py 44 4.246658 2 C px
Vector 135 Occ=0.000000D+00 E= 5.170263D-01
MO Center= -4.8D-01, 6.6D-01, 1.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 21.980831 7 C s 304 -15.254745 11 C s
217 11.738007 8 C s 14 -11.185729 1 C s
43 10.084687 2 C s 130 -9.356689 5 C s
160 -9.330663 6 C px 131 8.242300 5 C px
10 -8.088773 1 C s 246 -7.819200 9 C s
Vector 136 Occ=0.000000D+00 E= 5.333959D-01
MO Center= 1.4D+00, 3.4D-01, 2.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 12.650949 9 C s 213 -9.316183 8 C s
271 -7.174591 10 C s 184 7.079702 7 C s
101 6.323440 4 O s 155 -6.228946 6 C s
131 6.004153 5 C px 188 5.754974 7 C s
190 -5.738050 7 C py 218 5.567341 8 C px
Vector 137 Occ=0.000000D+00 E= 5.369774D-01
MO Center= -2.4D-01, 2.2D-01, 4.1D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 15.747010 11 C s 188 -12.914343 7 C s
39 7.906810 2 C s 219 6.712843 8 C py
14 -6.156005 1 C s 247 5.478420 9 C px
159 -5.264816 6 C s 10 -4.822374 1 C s
213 -4.524745 8 C s 306 4.029513 11 C py
Vector 138 Occ=0.000000D+00 E= 5.471018D-01
MO Center= -1.6D+00, 2.9D-01, -1.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 7.793583 7 C s 304 -7.711768 11 C s
10 -6.182316 1 C s 159 5.326240 6 C s
219 -4.255488 8 C py 300 -3.722407 11 C s
247 -3.532899 9 C px 11 2.903644 1 C px
189 2.764080 7 C px 246 -2.717618 9 C s
Vector 139 Occ=0.000000D+00 E= 5.535597D-01
MO Center= -7.2D-01, 5.4D-01, -1.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.009319 1 C s 131 -5.688525 5 C px
188 -5.264010 7 C s 14 -4.779047 1 C s
304 4.669051 11 C s 184 -4.073903 7 C s
126 -3.846121 5 C s 155 3.707292 6 C s
130 3.444434 5 C s 217 -3.419237 8 C s
Vector 140 Occ=0.000000D+00 E= 5.541187D-01
MO Center= -1.7D+00, 8.1D-01, 4.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 -8.753325 11 C s 188 8.391028 7 C s
10 6.414432 1 C s 159 6.430727 6 C s
14 -4.891164 1 C s 39 -4.591400 2 C s
219 -4.494986 8 C py 247 -3.546258 9 C px
275 3.520151 10 C s 380 -3.236071 14 H s
Vector 141 Occ=0.000000D+00 E= 5.612955D-01
MO Center= -9.9D-02, 3.1D-01, 1.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 21.235453 8 C s 159 -16.498399 6 C s
39 -11.516636 2 C s 189 -10.289743 7 C px
14 7.601376 1 C s 275 -7.000408 10 C s
300 6.959791 11 C s 190 6.820455 7 C py
219 6.845413 8 C py 161 -6.640881 6 C py
Vector 142 Occ=0.000000D+00 E= 5.657328D-01
MO Center= 1.2D+00, 5.0D-01, 8.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 15.118176 11 C s 188 -11.565525 7 C s
14 -8.612343 1 C s 159 -7.741838 6 C s
219 6.854404 8 C py 10 -5.618950 1 C s
44 -5.425428 2 C px 246 5.097077 9 C s
132 5.042733 5 C py 247 4.885726 9 C px
Vector 143 Occ=0.000000D+00 E= 5.780059D-01
MO Center= -1.2D+00, 4.4D-01, 7.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 21.836758 8 C s 39 14.294703 2 C s
188 11.065889 7 C s 159 -10.975541 6 C s
160 -10.477290 6 C px 189 -8.660954 7 C px
161 -7.967514 6 C py 14 -6.955303 1 C s
10 -6.711477 1 C s 450 -6.553800 21 H s
Vector 144 Occ=0.000000D+00 E= 5.842370D-01
MO Center= -1.2D+00, 7.2D-01, -1.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.807507 5 C s 14 7.614703 1 C s
217 -7.158862 8 C s 39 -5.816055 2 C s
159 5.262210 6 C s 44 5.226328 2 C px
277 -5.132565 10 C py 190 -4.395972 7 C py
304 -3.751975 11 C s 219 -3.646699 8 C py
Vector 145 Occ=0.000000D+00 E= 5.989642D-01
MO Center= 6.7D-01, 1.1D+00, 2.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -12.258851 7 C s 43 -11.830216 2 C s
304 11.679310 11 C s 14 11.168648 1 C s
155 -10.009590 6 C s 184 9.589660 7 C s
159 -6.633309 6 C s 213 -6.425367 8 C s
219 5.843593 8 C py 271 5.559080 10 C s
Vector 146 Occ=0.000000D+00 E= 6.070519D-01
MO Center= 4.8D-01, 4.1D-01, 2.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 6.684570 11 C s 217 5.769003 8 C s
43 5.662510 2 C s 131 5.362860 5 C px
44 4.547003 2 C px 304 -3.951786 11 C s
160 -3.315583 6 C px 218 3.275984 8 C px
132 -3.125297 5 C py 188 2.825122 7 C s
Vector 147 Occ=0.000000D+00 E= 6.129401D-01
MO Center= 5.1D-01, 2.4D-01, 4.2D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.472219 1 C s 39 5.358698 2 C s
300 -5.287956 11 C s 44 4.997542 2 C px
43 -4.925026 2 C s 242 4.931826 9 C s
184 -4.706169 7 C s 159 -4.634708 6 C s
126 -4.234225 5 C s 155 3.938368 6 C s
Vector 148 Occ=0.000000D+00 E= 6.251737D-01
MO Center= 1.2D+00, 7.1D-01, 2.1D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 11.878603 8 C s 159 -9.929380 6 C s
43 -7.642139 2 C s 213 -6.801986 8 C s
304 6.290489 11 C s 189 -5.539615 7 C px
219 5.531119 8 C py 126 -5.399429 5 C s
39 -5.156652 2 C s 160 -5.113136 6 C px
Vector 149 Occ=0.000000D+00 E= 6.321888D-01
MO Center= 5.5D-01, 2.4D-01, 3.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.903115 1 C s 43 -11.599746 2 C s
213 -11.198647 8 C s 217 10.775156 8 C s
184 9.389413 7 C s 242 7.399322 9 C s
160 -6.995069 6 C px 450 -6.462023 21 H s
271 -5.847060 10 C s 159 -5.109857 6 C s
Vector 150 Occ=0.000000D+00 E= 6.363224D-01
MO Center= -9.8D-02, 1.7D-01, 6.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.941224 5 C s 10 7.792089 1 C s
155 -6.641460 6 C s 184 6.647063 7 C s
39 -6.090250 2 C s 14 5.877137 1 C s
300 5.080638 11 C s 159 -3.907114 6 C s
213 -3.762592 8 C s 43 -2.969568 2 C s
Vector 151 Occ=0.000000D+00 E= 6.395675D-01
MO Center= 3.3D-01, 1.3D-01, 2.6D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.718638 1 C s 43 -13.405498 2 C s
304 -10.875027 11 C s 188 10.630397 7 C s
217 6.939889 8 C s 300 -6.722159 11 C s
39 -6.474754 2 C s 44 5.173774 2 C px
450 -5.187637 21 H s 362 4.892212 13 O s
Vector 152 Occ=0.000000D+00 E= 6.440768D-01
MO Center= 1.2D+00, 8.4D-01, 5.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 11.602945 11 C s 131 9.609009 5 C px
190 9.606846 7 C py 159 -9.485934 6 C s
247 7.689152 9 C px 188 -6.885353 7 C s
218 -6.855870 8 C px 160 -6.569791 6 C px
43 6.110114 2 C s 217 5.602273 8 C s
Vector 153 Occ=0.000000D+00 E= 6.492763D-01
MO Center= 2.2D-01, 3.0D-01, 1.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.415680 1 C s 43 -13.560103 2 C s
159 11.525109 6 C s 304 -11.549179 11 C s
217 -10.528712 8 C s 190 -9.902109 7 C py
160 7.854520 6 C px 10 7.248115 1 C s
155 -6.859037 6 C s 213 6.756295 8 C s
Vector 154 Occ=0.000000D+00 E= 6.571523D-01
MO Center= -9.6D-01, 6.3D-01, -1.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 26.403587 1 C s 43 -17.521527 2 C s
217 9.771383 8 C s 159 -9.497544 6 C s
44 8.043847 2 C px 188 -8.061784 7 C s
190 7.936313 7 C py 10 7.367487 1 C s
304 7.064743 11 C s 160 -6.056326 6 C px
Vector 155 Occ=0.000000D+00 E= 6.708907D-01
MO Center= 1.4D+00, 1.0D+00, 2.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 10.478738 8 C px 161 -9.410630 6 C py
14 8.755537 1 C s 184 -7.377368 7 C s
304 -7.001995 11 C s 242 6.685603 9 C s
188 6.607103 7 C s 247 -6.008168 9 C px
430 -5.401153 19 H s 431 -5.234141 19 H s
Vector 156 Occ=0.000000D+00 E= 6.735137D-01
MO Center= 5.1D-01, 8.0D-02, -3.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -13.165848 2 C s 14 12.207754 1 C s
217 -11.771105 8 C s 159 6.660546 6 C s
160 6.553929 6 C px 189 6.433428 7 C px
39 -5.899185 2 C s 248 5.457502 9 C py
188 -5.288156 7 C s 242 -5.004168 9 C s
Vector 157 Occ=0.000000D+00 E= 6.766251D-01
MO Center= 1.2D+00, -1.6D-01, 6.2D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 16.344548 8 C s 14 12.864211 1 C s
159 -12.248762 6 C s 189 -10.775766 7 C px
219 10.306927 8 C py 39 -8.411170 2 C s
248 -7.847949 9 C py 126 -7.655033 5 C s
131 7.595147 5 C px 247 7.622037 9 C px
Vector 158 Occ=0.000000D+00 E= 6.786769D-01
MO Center= 2.4D-01, 5.7D-01, -2.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 14.923344 8 C s 213 -11.231847 8 C s
159 -11.167126 6 C s 189 -7.964630 7 C px
39 6.331517 2 C s 155 5.827919 6 C s
300 4.844949 11 C s 126 4.724862 5 C s
160 -4.708154 6 C px 132 -4.451390 5 C py
Vector 159 Occ=0.000000D+00 E= 6.928679D-01
MO Center= 1.1D+00, 4.5D-02, 2.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 14.131450 5 C s 188 10.265890 7 C s
242 9.354912 9 C s 300 9.190816 11 C s
248 -8.267702 9 C py 184 -7.786385 7 C s
43 -7.550751 2 C s 304 -6.929960 11 C s
218 -6.853959 8 C px 276 -6.525925 10 C px
Vector 160 Occ=0.000000D+00 E= 6.945649D-01
MO Center= 6.3D-01, 5.4D-01, -8.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.477588 1 C s 43 -12.699446 2 C s
155 6.985912 6 C s 44 5.600132 2 C px
213 -5.060146 8 C s 131 -4.757103 5 C px
161 4.361864 6 C py 184 -4.125737 7 C s
271 4.130959 10 C s 218 -4.093037 8 C px
Vector 161 Occ=0.000000D+00 E= 7.028530D-01
MO Center= 7.6D-01, 7.1D-01, 2.2D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.164898 8 C s 155 -5.523698 6 C s
126 4.863976 5 C s 450 -4.220769 21 H s
131 4.132206 5 C px 39 4.003352 2 C s
271 -3.836079 10 C s 10 -3.638442 1 C s
188 3.371297 7 C s 300 3.072202 11 C s
Vector 162 Occ=0.000000D+00 E= 7.090983D-01
MO Center= 9.4D-01, -1.9D-01, 3.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 16.555546 11 C s 242 9.819114 9 C s
271 -9.800110 10 C s 362 -9.780904 13 O s
184 -9.607389 7 C s 450 6.582104 21 H s
277 -5.897238 10 C py 190 -5.193897 7 C py
188 4.643370 7 C s 296 -4.322748 11 C s
Vector 163 Occ=0.000000D+00 E= 7.188565D-01
MO Center= 1.2D+00, 4.5D-02, 1.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 18.770200 8 C s 160 -15.198068 6 C px
188 14.461753 7 C s 304 -10.605566 11 C s
213 -10.537205 8 C s 130 -10.031009 5 C s
300 -10.015640 11 C s 276 -8.707365 10 C px
159 -8.486838 6 C s 218 -8.309237 8 C px
Vector 164 Occ=0.000000D+00 E= 7.254038D-01
MO Center= 4.3D-02, 1.4D-01, -8.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.256361 2 C s 126 4.979465 5 C s
271 4.867721 10 C s 155 -4.631904 6 C s
362 4.425517 13 O s 131 4.291869 5 C px
184 4.011886 7 C s 450 -3.513341 21 H s
10 -3.303658 1 C s 217 3.161139 8 C s
Vector 165 Occ=0.000000D+00 E= 7.420580D-01
MO Center= -3.3D-01, 5.9D-02, 2.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.682905 1 C s 43 -8.910666 2 C s
304 -8.390428 11 C s 188 6.819348 7 C s
10 -6.225790 1 C s 271 5.811961 10 C s
242 -5.732120 9 C s 217 5.141951 8 C s
362 4.636628 13 O s 160 -4.491018 6 C px
Vector 166 Occ=0.000000D+00 E= 7.523117D-01
MO Center= 5.6D-01, -1.6D-01, -1.0D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.500396 2 C s 131 7.009811 5 C px
271 -6.646725 10 C s 155 5.370527 6 C s
10 -4.014031 1 C s 301 3.910352 11 C px
242 -3.808036 9 C s 213 3.622016 8 C s
44 3.562873 2 C px 14 3.516276 1 C s
Vector 167 Occ=0.000000D+00 E= 7.560556D-01
MO Center= 1.2D+00, -4.5D-02, 1.3D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.939413 1 C s 43 -7.549315 2 C s
217 -6.561054 8 C s 160 5.163056 6 C px
271 -5.041571 10 C s 450 5.039669 21 H s
188 -3.982909 7 C s 130 3.265592 5 C s
159 3.247642 6 C s 302 2.863135 11 C py
Vector 168 Occ=0.000000D+00 E= 7.644871D-01
MO Center= 4.5D-01, -8.6D-01, 2.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 8.347456 11 C s 188 -7.775388 7 C s
14 7.674055 1 C s 302 -7.483255 11 C py
184 6.508432 7 C s 273 -5.966907 10 C py
272 -5.555619 10 C px 43 -5.313842 2 C s
243 -5.039543 9 C px 213 -4.411359 8 C s
Vector 169 Occ=0.000000D+00 E= 7.741379D-01
MO Center= -6.6D-01, 1.5D-01, 1.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 20.783269 8 C s 159 -13.759248 6 C s
10 -13.538193 1 C s 160 -13.119891 6 C px
190 9.564652 7 C py 39 8.892001 2 C s
304 8.265932 11 C s 218 -7.905381 8 C px
189 -7.604539 7 C px 102 -7.407870 4 O px
Vector 170 Occ=0.000000D+00 E= 7.844005D-01
MO Center= -5.4D-01, 3.9D-01, 8.3D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 8.566097 7 C s 242 8.162323 9 C s
304 -8.056579 11 C s 126 7.848486 5 C s
271 -7.167799 10 C s 213 -5.470961 8 C s
190 -5.334019 7 C py 132 -5.167534 5 C py
276 -4.992203 10 C px 39 -4.839227 2 C s
Vector 171 Occ=0.000000D+00 E= 8.006551D-01
MO Center= 1.3D+00, 6.9D-01, 2.8D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.368161 5 C s 242 10.341516 9 C s
159 9.617335 6 C s 188 7.768447 7 C s
271 -7.713272 10 C s 304 -7.746743 11 C s
39 7.355286 2 C s 184 7.268065 7 C s
155 -6.924299 6 C s 217 -6.517903 8 C s
Vector 172 Occ=0.000000D+00 E= 8.029135D-01
MO Center= 1.1D+00, 3.0D-01, 1.6D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -10.544960 6 C s 126 10.096356 5 C s
271 -8.277825 10 C s 188 5.799475 7 C s
14 -5.710569 1 C s 184 5.662097 7 C s
159 5.456358 6 C s 247 -5.288575 9 C px
304 -5.142644 11 C s 213 -4.961654 8 C s
Vector 173 Occ=0.000000D+00 E= 8.227165D-01
MO Center= 6.0D-01, 5.9D-01, 2.1D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 17.736750 8 C s 126 13.294105 5 C s
159 -10.442373 6 C s 160 -10.483250 6 C px
101 -9.907565 4 O s 39 8.553785 2 C s
189 -8.070941 7 C px 271 -6.860250 10 C s
10 -6.733968 1 C s 14 -6.567559 1 C s
Vector 174 Occ=0.000000D+00 E= 8.407882D-01
MO Center= -4.8D-01, 9.8D-02, 6.6D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -9.441522 10 C s 101 9.001013 4 O s
217 8.579502 8 C s 39 -5.794253 2 C s
160 -5.542666 6 C px 10 4.602796 1 C s
43 -4.591917 2 C s 185 4.162717 7 C px
41 4.055995 2 C py 156 3.976282 6 C px
Vector 175 Occ=0.000000D+00 E= 8.606369D-01
MO Center= -1.1D+00, 8.7D-02, 3.3D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.083656 2 C s 14 -7.012449 1 C s
10 4.389273 1 C s 188 4.307113 7 C s
300 -3.677699 11 C s 242 -3.428491 9 C s
40 3.098375 2 C px 271 3.080983 10 C s
304 -2.834026 11 C s 301 -2.700189 11 C px
Vector 176 Occ=0.000000D+00 E= 8.663892D-01
MO Center= -1.5D-01, -2.2D-01, 1.5D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 14.714032 8 C s 188 12.635168 7 C s
304 -10.594165 11 C s 43 -9.233239 2 C s
39 -9.105166 2 C s 160 -9.091884 6 C px
362 9.032398 13 O s 10 7.408112 1 C s
301 7.000506 11 C px 300 -5.252703 11 C s
Vector 177 Occ=0.000000D+00 E= 8.754207D-01
MO Center= -1.9D+00, 3.6D-02, -8.9D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.633045 2 C s 10 5.834276 1 C s
450 5.739103 21 H s 101 -5.511435 4 O s
14 -5.480135 1 C s 362 -5.090135 13 O s
131 4.916523 5 C px 40 3.509158 2 C px
104 3.348611 4 O pz 155 3.360506 6 C s
Vector 178 Occ=0.000000D+00 E= 8.878124D-01
MO Center= -1.0D+00, 2.8D-01, -4.4D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 8.259785 5 C py 272 -8.263920 10 C px
155 -6.906995 6 C s 217 6.708396 8 C s
242 5.563178 9 C s 159 -4.955912 6 C s
304 4.589157 11 C s 160 -4.099528 6 C px
300 4.050200 11 C s 184 3.899119 7 C s
Vector 179 Occ=0.000000D+00 E= 8.923004D-01
MO Center= 3.4D-01, -4.0D-01, 2.4D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.183009 6 C s 217 -4.833635 8 C s
14 4.752614 1 C s 159 3.569898 6 C s
271 3.557160 10 C s 301 3.524436 11 C px
126 -3.487579 5 C s 128 -3.453272 5 C py
160 3.454856 6 C px 10 3.347776 1 C s
Vector 180 Occ=0.000000D+00 E= 8.991759D-01
MO Center= 6.6D-01, 2.5D-01, 1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 14.228034 10 C s 155 -8.075844 6 C s
300 -7.700625 11 C s 126 5.546779 5 C s
242 -5.550432 9 C s 243 5.242554 9 C px
273 -4.817887 10 C py 301 -4.715796 11 C px
131 -4.235602 5 C px 186 -4.040466 7 C py
Vector 181 Occ=0.000000D+00 E= 9.381685D-01
MO Center= 2.0D-01, 2.1D-01, 1.8D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 10.143305 8 C s 271 9.193440 10 C s
14 7.751610 1 C s 155 -7.683491 6 C s
43 -6.831429 2 C s 39 -6.541507 2 C s
128 5.718042 5 C py 188 5.548882 7 C s
101 5.499212 4 O s 160 -5.326005 6 C px
Vector 182 Occ=0.000000D+00 E= 9.557635D-01
MO Center= -7.9D-01, -6.8D-02, 7.8D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 7.185653 8 C s 188 6.123984 7 C s
160 -5.696491 6 C px 131 5.355689 5 C px
101 -4.674191 4 O s 304 -4.111456 11 C s
130 -3.938367 5 C s 242 3.864465 9 C s
276 -3.789132 10 C px 272 -3.737422 10 C px
Vector 183 Occ=0.000000D+00 E= 9.596505D-01
MO Center= 3.0D-01, 3.2D-01, 3.0D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.222918 4 O s 242 -5.570932 9 C s
272 5.576417 10 C px 14 5.232489 1 C s
243 5.138262 9 C px 128 -5.096832 5 C py
156 -4.920879 6 C px 127 4.454830 5 C px
214 -4.458241 8 C px 304 -4.278032 11 C s
Vector 184 Occ=0.000000D+00 E= 9.682282D-01
MO Center= -4.0D-01, 5.5D-01, 2.6D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.735567 5 C s 273 -7.608327 10 C py
127 6.741087 5 C px 271 -6.157599 10 C s
128 -5.029114 5 C py 272 5.014860 10 C px
188 4.376629 7 C s 362 -4.320566 13 O s
304 -3.595142 11 C s 450 3.347095 21 H s
Vector 185 Occ=0.000000D+00 E= 9.824866D-01
MO Center= 6.9D-01, 2.4D-01, 2.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -6.983175 9 C s 126 6.594839 5 C s
272 5.815107 10 C px 213 4.622741 8 C s
217 4.412223 8 C s 243 4.150364 9 C px
188 4.011209 7 C s 101 -3.790758 4 O s
214 -3.355361 8 C px 304 -3.272043 11 C s
Vector 186 Occ=0.000000D+00 E= 9.857892D-01
MO Center= -2.7D-01, 6.6D-01, 1.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.949066 5 C s 43 -7.489954 2 C s
14 6.519364 1 C s 242 -6.233160 9 C s
272 5.786503 10 C px 271 -5.608946 10 C s
128 -5.453074 5 C py 217 4.610002 8 C s
156 -4.448231 6 C px 159 -4.145941 6 C s
Vector 187 Occ=0.000000D+00 E= 1.013802D+00
MO Center= 2.0D-01, -4.3D-01, 1.6D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 10.685767 10 C px 188 6.952844 7 C s
128 -6.295850 5 C py 301 -6.316274 11 C px
101 -5.828422 4 O s 126 5.673860 5 C s
243 5.618403 9 C px 304 -5.495561 11 C s
242 -5.336187 9 C s 362 -5.360696 13 O s
Vector 188 Occ=0.000000D+00 E= 1.025858D+00
MO Center= -1.2D+00, 6.8D-02, 2.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.354731 2 C s 14 -7.064007 1 C s
39 5.136144 2 C s 300 4.527798 11 C s
126 4.229788 5 C s 304 -4.053755 11 C s
101 -3.979370 4 O s 272 3.987252 10 C px
159 3.914973 6 C s 190 -3.826082 7 C py
Vector 189 Occ=0.000000D+00 E= 1.028357D+00
MO Center= 4.2D-01, -1.9D-02, 1.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.058679 7 C s 213 -4.445222 8 C s
242 4.343417 9 C s 271 -4.046998 10 C s
300 3.972368 11 C s 214 3.634912 8 C px
155 -3.092184 6 C s 186 -2.987966 7 C py
243 -2.901988 9 C px 273 2.564677 10 C py
Vector 190 Occ=0.000000D+00 E= 1.033577D+00
MO Center= -1.3D-01, -2.9D-01, 4.2D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 13.942143 10 C s 184 -10.431735 7 C s
213 7.672201 8 C s 126 -7.283858 5 C s
155 6.825578 6 C s 300 -6.363474 11 C s
242 -5.844220 9 C s 43 -5.747932 2 C s
304 -5.595768 11 C s 186 5.127484 7 C py
Vector 191 Occ=0.000000D+00 E= 1.036606D+00
MO Center= -2.0D-01, 3.1D-01, 2.5D-04, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 11.829570 5 C s 272 10.124829 10 C px
128 -8.485686 5 C py 273 -7.825711 10 C py
242 -7.601150 9 C s 155 5.830681 6 C s
184 -4.760495 7 C s 271 -4.133821 10 C s
301 -3.795785 11 C px 244 3.296233 9 C py
Vector 192 Occ=0.000000D+00 E= 1.064277D+00
MO Center= 5.7D-01, 2.4D-01, 4.0D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.694868 5 C s 39 3.737705 2 C s
155 -2.725655 6 C s 97 -2.657912 4 O s
101 -2.612253 4 O s 131 2.146786 5 C px
273 -2.036785 10 C py 300 -2.020778 11 C s
157 1.670324 6 C py 333 1.658980 12 O s
Vector 193 Occ=0.000000D+00 E= 1.066429D+00
MO Center= 9.7D-01, -5.7D-01, 8.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 5.127561 10 C s 300 -4.635339 11 C s
101 -3.951207 4 O s 217 3.670303 8 C s
126 2.583835 5 C s 333 2.319710 12 O s
362 2.201309 13 O s 243 2.164530 9 C px
184 -2.121471 7 C s 188 2.086779 7 C s
Vector 194 Occ=0.000000D+00 E= 1.081346D+00
MO Center= -8.6D-01, -2.3D-01, 1.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 5.792272 5 C px 213 4.098174 8 C s
155 3.093022 6 C s 271 -3.048089 10 C s
272 -2.989362 10 C px 44 2.815626 2 C px
160 -2.725518 6 C px 159 -2.665385 6 C s
217 2.626731 8 C s 12 2.578227 1 C py
Vector 195 Occ=0.000000D+00 E= 1.089892D+00
MO Center= 8.2D-01, 3.4D-01, 2.3D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.238575 1 C s 43 -8.236978 2 C s
271 -6.405469 10 C s 242 5.661945 9 C s
304 -4.705073 11 C s 44 4.338502 2 C px
126 4.312553 5 C s 358 -3.475657 13 O s
155 3.193454 6 C s 300 2.927049 11 C s
Vector 196 Occ=0.000000D+00 E= 1.095009D+00
MO Center= 2.5D-01, -8.5D-01, -1.3D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 13.571740 8 C s 242 -12.334520 9 C s
159 -9.834455 6 C s 300 9.786835 11 C s
272 7.945863 10 C px 160 -6.550852 6 C px
189 -6.277532 7 C px 219 4.763995 8 C py
273 4.763081 10 C py 14 -4.677997 1 C s
Vector 197 Occ=0.000000D+00 E= 1.101073D+00
MO Center= 3.1D-01, 6.5D-01, -1.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.263703 5 C s 155 -8.396861 6 C s
184 7.158097 7 C s 43 -6.039527 2 C s
14 5.911465 1 C s 213 -5.880344 8 C s
271 -5.816914 10 C s 273 -3.871760 10 C py
72 -3.579049 3 O s 44 3.510698 2 C px
Vector 198 Occ=0.000000D+00 E= 1.109834D+00
MO Center= -3.0D-01, 7.3D-01, -2.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.229971 5 C s 271 -5.592572 10 C s
72 -4.416398 3 O s 217 -4.364812 8 C s
14 3.604468 1 C s 184 3.523837 7 C s
159 3.474074 6 C s 189 2.944976 7 C px
44 2.929984 2 C px 155 -2.843110 6 C s
Vector 199 Occ=0.000000D+00 E= 1.118123D+00
MO Center= -1.0D+00, 6.8D-01, -4.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.885313 5 C s 273 -6.145725 10 C py
127 5.588974 5 C px 217 -4.682744 8 C s
72 4.481264 3 O s 159 4.409803 6 C s
304 -4.203516 11 C s 300 -4.078634 11 C s
39 -3.589968 2 C s 155 -3.563462 6 C s
Vector 200 Occ=0.000000D+00 E= 1.122122D+00
MO Center= -1.0D-01, 5.0D-01, 3.5D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.334826 5 C s 273 -8.738505 10 C py
271 -8.440635 10 C s 127 8.346270 5 C px
43 -7.900683 2 C s 300 -7.318544 11 C s
155 -6.528056 6 C s 14 6.448179 1 C s
157 4.278839 6 C py 362 -3.078169 13 O s
Vector 201 Occ=0.000000D+00 E= 1.134899D+00
MO Center= -1.3D-01, 1.7D-01, 4.2D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -22.332076 9 C s 213 21.627036 8 C s
184 -19.484631 7 C s 155 18.188625 6 C s
271 14.339869 10 C s 126 -10.775125 5 C s
214 -10.263300 8 C px 186 8.519857 7 C py
244 -8.549035 9 C py 127 -8.058900 5 C px
Vector 202 Occ=0.000000D+00 E= 1.143351D+00
MO Center= -5.9D-01, 1.0D+00, -3.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.594825 7 C s 155 -6.613062 6 C s
10 -6.427327 1 C s 126 5.929748 5 C s
271 -4.978451 10 C s 188 4.834521 7 C s
213 -4.519620 8 C s 304 -4.005607 11 C s
242 3.761280 9 C s 130 -3.612670 5 C s
Vector 203 Occ=0.000000D+00 E= 1.146976D+00
MO Center= -8.9D-02, -1.2D+00, -9.3D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -14.748329 7 C s 155 14.482073 6 C s
242 -14.486134 9 C s 213 14.107179 8 C s
271 7.401076 10 C s 214 -6.758570 8 C px
126 -6.641706 5 C s 186 6.300527 7 C py
272 5.589354 10 C px 244 -4.785354 9 C py
Vector 204 Occ=0.000000D+00 E= 1.152590D+00
MO Center= -2.6D-01, -8.6D-01, 6.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 10.173872 13 O s 304 8.807034 11 C s
217 8.725840 8 C s 159 -8.257162 6 C s
126 -5.930801 5 C s 272 -5.892696 10 C px
271 5.839780 10 C s 128 4.737518 5 C py
188 -4.564026 7 C s 189 -4.560650 7 C px
Vector 205 Occ=0.000000D+00 E= 1.164411D+00
MO Center= 3.7D-01, -2.8D-01, -1.2D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 13.349871 11 C s 155 -10.664417 6 C s
213 -10.677830 8 C s 271 -7.929378 10 C s
242 7.198686 9 C s 126 5.485438 5 C s
214 5.149993 8 C px 43 5.100557 2 C s
184 5.027700 7 C s 273 4.581501 10 C py
Vector 206 Occ=0.000000D+00 E= 1.173481D+00
MO Center= -1.5D+00, 4.8D-01, -1.6D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 12.575317 5 C s 242 11.050859 9 C s
213 -9.420738 8 C s 155 -9.025038 6 C s
217 7.519962 8 C s 39 5.620571 2 C s
160 -5.097211 6 C px 271 -5.007838 10 C s
244 4.729212 9 C py 159 -4.542319 6 C s
Vector 207 Occ=0.000000D+00 E= 1.177106D+00
MO Center= 2.1D-01, -1.7D+00, -1.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 10.278319 6 C s 184 -7.781452 7 C s
271 7.130354 10 C s 213 6.849520 8 C s
333 -6.161163 12 O s 242 -5.871761 9 C s
305 5.311674 11 C px 217 5.215499 8 C s
362 4.860044 13 O s 159 -4.107739 6 C s
Vector 208 Occ=0.000000D+00 E= 1.190881D+00
MO Center= -4.7D-01, -4.7D-01, -1.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 14.770989 6 C s 126 -12.037470 5 C s
242 -11.737980 9 C s 213 11.486170 8 C s
184 -10.887844 7 C s 271 9.347674 10 C s
157 -6.487844 6 C py 186 6.158459 7 C py
188 -5.845790 7 C s 214 -5.005970 8 C px
Vector 209 Occ=0.000000D+00 E= 1.198045D+00
MO Center= 2.8D-01, -1.0D+00, -3.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 21.979797 9 C s 155 -19.941516 6 C s
184 17.476207 7 C s 271 -15.264105 10 C s
213 -12.824078 8 C s 126 9.970594 5 C s
127 8.577700 5 C px 272 -8.436293 10 C px
243 -7.498906 9 C px 304 7.256260 11 C s
Vector 210 Occ=0.000000D+00 E= 1.201529D+00
MO Center= 8.2D-01, -2.3D-01, 4.5D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.198798 8 C s 271 -5.818351 10 C s
184 4.649150 7 C s 242 4.609549 9 C s
156 -3.982344 6 C px 243 -3.686171 9 C px
238 -3.473822 9 C s 215 -3.165902 8 C py
155 -2.806329 6 C s 273 -2.561500 10 C py
Vector 211 Occ=0.000000D+00 E= 1.209417D+00
MO Center= 1.5D-02, -2.1D-01, -8.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 11.537161 9 C s 155 -10.401902 6 C s
272 -6.526269 10 C px 271 6.485764 10 C s
128 5.341192 5 C py 39 4.919152 2 C s
304 4.924810 11 C s 14 4.376845 1 C s
43 -4.184501 2 C s 126 3.960629 5 C s
Vector 212 Occ=0.000000D+00 E= 1.222080D+00
MO Center= -1.4D+00, 7.1D-01, -2.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.892838 1 C s 43 -12.688566 2 C s
217 8.822606 8 C s 184 7.044516 7 C s
126 6.466669 5 C s 271 -6.195672 10 C s
128 -4.827103 5 C py 159 -4.677322 6 C s
273 -4.621729 10 C py 68 -4.435640 3 O s
Vector 213 Occ=0.000000D+00 E= 1.227479D+00
MO Center= 5.4D-01, 4.7D-01, 1.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 23.927392 5 C s 213 -23.691684 8 C s
184 18.561019 7 C s 273 -10.769099 10 C py
242 9.756316 9 C s 214 8.578179 8 C px
271 -8.575602 10 C s 186 -8.350583 7 C py
244 8.141949 9 C py 155 -6.894199 6 C s
Vector 214 Occ=0.000000D+00 E= 1.237237D+00
MO Center= -9.8D-01, 8.2D-01, 7.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 18.710731 5 C s 213 -15.281333 8 C s
242 11.976009 9 C s 271 -10.684873 10 C s
14 8.323011 1 C s 155 -7.759265 6 C s
184 7.601985 7 C s 273 -6.533860 10 C py
127 6.051814 5 C px 157 5.441164 6 C py
Vector 215 Occ=0.000000D+00 E= 1.238060D+00
MO Center= 7.0D-02, 1.9D-02, -1.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 22.721273 10 C s 184 -19.018647 7 C s
155 16.112775 6 C s 213 13.543148 8 C s
126 -11.909945 5 C s 242 -10.814269 9 C s
300 -8.370827 11 C s 214 -6.771867 8 C px
14 6.554883 1 C s 185 5.946262 7 C px
Vector 216 Occ=0.000000D+00 E= 1.252875D+00
MO Center= -2.3D-01, 3.5D-01, -1.3D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 17.320965 5 C s 273 -14.037401 10 C py
300 -12.125014 11 C s 155 -10.101386 6 C s
213 -8.994445 8 C s 127 8.489865 5 C px
242 7.596943 9 C s 39 -7.177159 2 C s
184 6.715397 7 C s 271 -6.412765 10 C s
Vector 217 Occ=0.000000D+00 E= 1.270926D+00
MO Center= -3.6D-01, -2.9D-03, 3.0D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.840537 8 C s 217 -5.245664 8 C s
126 5.055698 5 C s 159 4.463678 6 C s
450 -4.313272 21 H s 304 -3.618400 11 C s
128 -3.590123 5 C py 10 -3.552186 1 C s
300 -3.401707 11 C s 156 -3.202555 6 C px
Vector 218 Occ=0.000000D+00 E= 1.275197D+00
MO Center= 4.3D-01, 5.9D-01, 1.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 11.859619 7 C s 155 -8.595786 6 C s
271 -7.517029 10 C s 14 7.000767 1 C s
10 5.957651 1 C s 188 -5.943521 7 C s
156 -5.413265 6 C px 217 -5.079414 8 C s
185 -4.353734 7 C px 127 4.244236 5 C px
Vector 219 Occ=0.000000D+00 E= 1.287543D+00
MO Center= 2.7D-01, 4.7D-01, 1.8D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.451382 1 C s 242 7.970541 9 C s
43 -5.053190 2 C s 44 5.057620 2 C px
155 -5.039834 6 C s 217 -5.030289 8 C s
215 4.580642 8 C py 185 -3.995758 7 C px
127 3.696872 5 C px 159 3.596737 6 C s
Vector 220 Occ=0.000000D+00 E= 1.299548D+00
MO Center= 8.8D-02, -3.3D-01, 9.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 14.378974 7 C s 304 -12.061969 11 C s
271 10.795733 10 C s 184 -8.622918 7 C s
128 6.848013 5 C py 277 -6.731771 10 C py
213 5.697090 8 C s 219 -5.667262 8 C py
246 -5.678361 9 C s 155 -5.576415 6 C s
Vector 221 Occ=0.000000D+00 E= 1.305499D+00
MO Center= 7.3D-01, 3.0D-01, 7.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.539481 5 C s 271 -9.828933 10 C s
39 -7.826718 2 C s 213 -7.813744 8 C s
215 7.028084 8 C py 244 6.718954 9 C py
242 6.212981 9 C s 272 5.499798 10 C px
185 -5.354570 7 C px 188 5.160554 7 C s
Vector 222 Occ=0.000000D+00 E= 1.320812D+00
MO Center= 6.3D-01, -4.6D-01, 1.4D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 19.582312 5 C s 271 -15.131324 10 C s
300 -14.912826 11 C s 242 9.666850 9 C s
217 -9.507378 8 C s 159 9.379850 6 C s
273 -7.971259 10 C py 14 -7.292595 1 C s
188 6.756633 7 C s 219 -5.947471 8 C py
Vector 223 Occ=0.000000D+00 E= 1.326174D+00
MO Center= 6.9D-01, 4.6D-01, 2.3D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 16.614279 5 C s 271 -6.553784 10 C s
217 -6.231751 8 C s 128 -4.562491 5 C py
10 -4.470588 1 C s 101 -4.349084 4 O s
159 4.324248 6 C s 329 -4.027397 12 O s
273 -3.792776 10 C py 122 -3.761062 5 C s
Vector 224 Occ=0.000000D+00 E= 1.335748D+00
MO Center= 9.3D-01, 6.0D-01, 2.8D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 10.800920 6 C s 184 -9.993590 7 C s
213 7.664295 8 C s 43 -6.543360 2 C s
14 5.942629 1 C s 39 -5.394011 2 C s
128 -4.692567 5 C py 127 -4.133612 5 C px
186 3.830276 7 C py 304 -3.368713 11 C s
Vector 225 Occ=0.000000D+00 E= 1.341919D+00
MO Center= 1.1D-02, 3.4D-01, 2.0D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -19.066580 10 C s 126 17.817481 5 C s
184 16.574351 7 C s 127 15.866797 5 C px
155 -12.735922 6 C s 273 -12.699233 10 C py
213 -12.445870 8 C s 39 8.432359 2 C s
97 7.818782 4 O s 156 -7.579455 6 C px
Vector 226 Occ=0.000000D+00 E= 1.355606D+00
MO Center= -1.0D+00, 5.9D-01, -3.3D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 7.331414 10 C s 39 -5.295026 2 C s
304 -4.562229 11 C s 127 -4.036227 5 C px
159 3.948411 6 C s 126 -3.834649 5 C s
217 -3.847766 8 C s 131 -3.729381 5 C px
14 -3.110619 1 C s 10 -2.979324 1 C s
Vector 227 Occ=0.000000D+00 E= 1.358456D+00
MO Center= 9.5D-01, 5.3D-01, 1.6D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.704166 7 C s 188 -4.898118 7 C s
156 -4.177089 6 C px 304 4.157878 11 C s
213 4.087766 8 C s 97 -3.932383 4 O s
217 -3.853024 8 C s 242 -3.779442 9 C s
244 -3.515823 9 C py 155 3.258157 6 C s
Vector 228 Occ=0.000000D+00 E= 1.366496D+00
MO Center= 1.3D+00, 5.6D-01, 3.2D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -11.835304 9 C s 213 11.727812 8 C s
155 -7.238670 6 C s 14 -6.065588 1 C s
43 5.152110 2 C s 244 -5.074706 9 C py
10 -4.993156 1 C s 300 4.752078 11 C s
39 -4.259022 2 C s 101 3.698041 4 O s
Vector 229 Occ=0.000000D+00 E= 1.374167D+00
MO Center= 7.5D-01, 4.9D-01, 1.4D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 10.699254 10 C s 155 -6.445078 6 C s
300 -5.074596 11 C s 156 -4.656933 6 C px
39 4.615353 2 C s 185 -4.347862 7 C px
217 -3.832011 8 C s 242 -3.800816 9 C s
184 3.672875 7 C s 159 3.236313 6 C s
Vector 230 Occ=0.000000D+00 E= 1.385322D+00
MO Center= 7.8D-01, 7.2D-02, 1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 10.357193 7 C s 215 10.052507 8 C py
213 -9.747850 8 C s 185 -9.651659 7 C px
156 -9.303914 6 C px 244 8.412652 9 C py
242 8.229860 9 C s 273 -8.215674 10 C py
217 -7.577697 8 C s 159 6.704017 6 C s
Vector 231 Occ=0.000000D+00 E= 1.401555D+00
MO Center= 4.4D-01, 1.9D-01, 1.3D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 19.627924 10 C s 242 -14.239843 9 C s
155 -12.976200 6 C s 126 7.683175 5 C s
217 -7.084308 8 C s 243 6.606891 9 C px
273 6.227236 10 C py 101 -5.539560 4 O s
128 5.238590 5 C py 188 -5.249375 7 C s
Vector 232 Occ=0.000000D+00 E= 1.410202D+00
MO Center= 1.3D-01, -1.8D-02, 1.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.256485 7 C s 39 -7.123016 2 C s
128 -4.682142 5 C py 188 -4.254112 7 C s
272 4.140525 10 C px 271 4.111039 10 C s
14 4.020507 1 C s 248 3.604737 9 C py
180 -3.263688 7 C s 217 -3.225978 8 C s
Vector 233 Occ=0.000000D+00 E= 1.417710D+00
MO Center= -4.7D-01, 9.3D-01, -2.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 12.959172 8 C s 155 11.851838 6 C s
242 -11.172229 9 C s 39 8.719799 2 C s
184 -6.681775 7 C s 186 6.407188 7 C py
128 -6.075124 5 C py 272 5.637146 10 C px
43 -5.192806 2 C s 157 -5.210292 6 C py
Vector 234 Occ=0.000000D+00 E= 1.425107D+00
MO Center= 2.2D-01, -5.0D-02, 4.7D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 13.064151 8 C s 242 -11.698326 9 C s
126 11.279926 5 C s 184 -10.626095 7 C s
214 -5.687616 8 C px 272 4.151164 10 C px
39 -3.525765 2 C s 186 3.506943 7 C py
273 -3.306663 10 C py 127 3.201018 5 C px
Vector 235 Occ=0.000000D+00 E= 1.431962D+00
MO Center= -1.5D+00, 7.5D-01, 1.3D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.221412 8 C s 271 -5.799875 10 C s
272 -5.538717 10 C px 10 5.475829 1 C s
14 5.253202 1 C s 126 4.333221 5 C s
243 -3.342974 9 C px 358 3.263129 13 O s
6 -3.002907 1 C s 97 -2.996143 4 O s
Vector 236 Occ=0.000000D+00 E= 1.434424D+00
MO Center= -1.5D+00, 4.7D-01, 6.7D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 9.751419 8 C s 184 -8.793928 7 C s
271 -7.427770 10 C s 273 -5.700494 10 C py
217 -5.237331 8 C s 127 4.996333 5 C px
128 -4.445264 5 C py 97 4.190179 4 O s
186 3.979957 7 C py 215 3.962842 8 C py
Vector 237 Occ=0.000000D+00 E= 1.443799D+00
MO Center= 7.5D-01, 4.5D-01, 1.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.535636 6 C s 184 -7.198864 7 C s
242 -6.038122 9 C s 218 -5.807705 8 C px
185 5.448243 7 C px 43 -5.406328 2 C s
156 5.343766 6 C px 14 4.354464 1 C s
213 -4.041825 8 C s 217 3.822719 8 C s
Vector 238 Occ=0.000000D+00 E= 1.452101D+00
MO Center= -5.1D-01, 2.5D-01, 1.8D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 11.829130 8 C s 242 -10.101099 9 C s
39 -8.374982 2 C s 43 -7.823693 2 C s
14 7.698059 1 C s 300 -7.688929 11 C s
271 7.383494 10 C s 159 -6.683527 6 C s
272 6.603871 10 C px 213 6.402020 8 C s
Vector 239 Occ=0.000000D+00 E= 1.456953D+00
MO Center= -1.1D+00, 6.8D-01, 7.4D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.369138 2 C s 39 7.318544 2 C s
242 -6.834348 9 C s 14 -6.145197 1 C s
272 5.919349 10 C px 300 -5.597531 11 C s
10 -5.052438 1 C s 127 4.276766 5 C px
128 -4.051015 5 C py 68 3.544530 3 O s
Vector 240 Occ=0.000000D+00 E= 1.468850D+00
MO Center= -1.6D+00, 7.5D-01, -9.5D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 7.007250 10 C s 68 6.402898 3 O s
40 -4.472436 2 C px 6 -4.264548 1 C s
242 -4.227126 9 C s 304 3.955327 11 C s
126 3.804151 5 C s 215 -3.753426 8 C py
10 3.720067 1 C s 29 -3.470348 1 C dzz
Vector 241 Occ=0.000000D+00 E= 1.482693D+00
MO Center= 2.2D-01, 3.9D-01, 1.7D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -7.689672 9 C s 128 7.108681 5 C py
271 6.780105 10 C s 39 6.222093 2 C s
184 6.147551 7 C s 126 5.528357 5 C s
215 -5.275298 8 C py 156 4.723939 6 C px
157 4.362604 6 C py 185 4.350123 7 C px
Vector 242 Occ=0.000000D+00 E= 1.517213D+00
MO Center= 4.6D-01, 6.2D-01, 2.6D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 29.495498 5 C s 271 -25.615001 10 C s
155 -23.520180 6 C s 242 14.483782 9 C s
184 12.456206 7 C s 213 -10.353947 8 C s
304 -8.844071 11 C s 188 8.638059 7 C s
159 8.396637 6 C s 190 -7.661751 7 C py
Vector 243 Occ=0.000000D+00 E= 1.520486D+00
MO Center= 5.1D-03, 6.4D-01, -4.7D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 14.333541 5 C s 271 -12.564348 10 C s
39 11.640560 2 C s 300 11.635772 11 C s
14 -10.542516 1 C s 155 -8.626071 6 C s
242 8.104652 9 C s 43 7.930048 2 C s
101 -7.507683 4 O s 10 -6.251466 1 C s
Vector 244 Occ=0.000000D+00 E= 1.523856D+00
MO Center= 9.7D-01, 1.3D+00, 3.3D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 12.200724 7 C s 213 -10.542098 8 C s
155 -10.408928 6 C s 126 8.735653 5 C s
272 6.599089 10 C px 271 -5.930831 10 C s
128 -5.601569 5 C py 304 4.740802 11 C s
43 -4.028951 2 C s 131 -4.047813 5 C px
Vector 245 Occ=0.000000D+00 E= 1.545502D+00
MO Center= 2.6D-01, -3.9D-01, 6.4D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 19.704037 5 C s 271 -12.403867 10 C s
300 9.854644 11 C s 273 -7.655277 10 C py
128 -7.156664 5 C py 362 -6.812780 13 O s
272 6.499989 10 C px 10 -5.681159 1 C s
301 -5.510052 11 C px 329 5.469523 12 O s
Vector 246 Occ=0.000000D+00 E= 1.554506D+00
MO Center= -2.0D-01, -2.1D-02, -1.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 20.492316 5 C s 271 -18.650235 10 C s
242 16.424069 9 C s 213 -11.974754 8 C s
155 -11.533803 6 C s 127 10.911351 5 C px
273 -10.886278 10 C py 184 10.769123 7 C s
10 8.880250 1 C s 14 5.663838 1 C s
Vector 247 Occ=0.000000D+00 E= 1.560747D+00
MO Center= 5.9D-02, 7.2D-01, 7.2D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.560088 5 C s 188 9.514371 7 C s
271 -9.115089 10 C s 272 8.511678 10 C px
304 -7.931316 11 C s 14 -7.015026 1 C s
10 -6.844319 1 C s 39 6.806226 2 C s
128 -5.648961 5 C py 184 -5.602045 7 C s
Vector 248 Occ=0.000000D+00 E= 1.565281D+00
MO Center= -1.3D+00, 3.7D-01, 3.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.464787 1 C s 155 10.582547 6 C s
43 -10.392607 2 C s 217 10.104612 8 C s
272 8.660511 10 C px 128 -8.042017 5 C py
159 -6.283252 6 C s 160 -6.027553 6 C px
127 -4.286655 5 C px 131 4.213025 5 C px
Vector 249 Occ=0.000000D+00 E= 1.587379D+00
MO Center= 4.2D-01, -4.0D-01, 1.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 15.850933 9 C s 217 15.487812 8 C s
213 -11.492275 8 C s 273 10.910489 10 C py
159 -10.761419 6 C s 160 -9.696026 6 C px
184 8.771895 7 C s 14 -7.761050 1 C s
128 7.114049 5 C py 272 -6.785155 10 C px
Vector 250 Occ=0.000000D+00 E= 1.605743D+00
MO Center= -1.0D+00, 5.4D-02, 6.9D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 13.886452 10 C px 128 -12.104623 5 C py
126 11.311322 5 C s 39 -8.067722 2 C s
242 -8.011851 9 C s 273 -7.745900 10 C py
14 -7.696143 1 C s 271 -7.194873 10 C s
243 6.454219 9 C px 217 -6.280986 8 C s
Vector 251 Occ=0.000000D+00 E= 1.633149D+00
MO Center= -4.8D-01, -4.4D-01, -1.7D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 18.159999 6 C s 126 -14.624986 5 C s
184 -12.929968 7 C s 242 -12.634117 9 C s
213 10.894431 8 C s 271 8.519306 10 C s
127 -8.132645 5 C px 10 7.942717 1 C s
97 -7.519281 4 O s 157 -6.306678 6 C py
Vector 252 Occ=0.000000D+00 E= 1.646131D+00
MO Center= 3.3D-01, -8.7D-01, -1.2D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.359736 1 C s 271 -5.213770 10 C s
300 4.841613 11 C s 329 3.222108 12 O s
97 -3.092271 4 O s 101 -3.097732 4 O s
40 2.998602 2 C px 184 -3.004458 7 C s
302 2.692505 11 C py 14 -2.598383 1 C s
Vector 253 Occ=0.000000D+00 E= 1.657006D+00
MO Center= 9.2D-01, -9.1D-01, -5.6D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 10.208611 10 C px 242 -8.742927 9 C s
271 8.640456 10 C s 128 -8.389022 5 C py
243 7.401939 9 C px 155 7.162843 6 C s
126 -6.010570 5 C s 300 -5.375407 11 C s
157 -5.271979 6 C py 97 -5.041193 4 O s
Vector 254 Occ=0.000000D+00 E= 1.675984D+00
MO Center= 5.4D-01, 4.1D-01, 1.7D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 12.680494 5 C s 271 -10.560525 10 C s
272 7.104443 10 C px 128 -5.276303 5 C py
302 4.926440 11 C py 10 -3.604037 1 C s
39 3.605382 2 C s 184 3.422263 7 C s
329 3.036765 12 O s 101 -2.938968 4 O s
Vector 255 Occ=0.000000D+00 E= 1.692007D+00
MO Center= 8.5D-01, 5.3D-01, 2.6D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
273 7.528799 10 C py 14 -5.250423 1 C s
128 5.209650 5 C py 43 5.089433 2 C s
271 5.044601 10 C s 127 -4.980180 5 C px
126 -4.945492 5 C s 156 4.514330 6 C px
300 4.173138 11 C s 185 2.940564 7 C px
Vector 256 Occ=0.000000D+00 E= 1.711754D+00
MO Center= -1.1D+00, 4.2D-01, -6.5D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.174020 2 C s 101 -6.862046 4 O s
126 6.352463 5 C s 10 -5.896407 1 C s
35 -4.843682 2 C s 304 -4.795240 11 C s
6 4.740607 1 C s 188 4.537189 7 C s
14 3.774404 1 C s 58 -3.783765 2 C dzz
Vector 257 Occ=0.000000D+00 E= 1.731430D+00
MO Center= -6.5D-01, 1.8D-01, 2.0D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 11.848605 5 C s 271 -8.756986 10 C s
217 6.788993 8 C s 184 6.660708 7 C s
155 -6.291168 6 C s 160 -6.076714 6 C px
242 5.494893 9 C s 39 5.178764 2 C s
188 4.721566 7 C s 127 4.407788 5 C px
Vector 258 Occ=0.000000D+00 E= 1.770462D+00
MO Center= 6.9D-01, 6.0D-01, 2.2D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 -5.788163 5 C px 39 5.754586 2 C s
273 4.788757 10 C py 101 -4.663433 4 O s
97 -4.228592 4 O s 14 -3.540467 1 C s
155 3.536296 6 C s 43 3.435710 2 C s
300 2.958557 11 C s 439 2.794951 20 H s
Vector 259 Occ=0.000000D+00 E= 1.784979D+00
MO Center= -6.3D-01, -1.9D-01, -8.7D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 4.165691 10 C s 43 -2.975784 2 C s
155 2.750813 6 C s 128 2.280246 5 C py
10 2.153875 1 C s 101 -2.025317 4 O s
169 -2.018576 6 C dxx 14 1.918833 1 C s
213 1.881055 8 C s 304 -1.731196 11 C s
Vector 260 Occ=0.000000D+00 E= 1.829912D+00
MO Center= -1.0D+00, 7.1D-01, -3.2D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 5.756533 9 C s 272 -4.979732 10 C px
128 3.796837 5 C py 271 -3.580389 10 C s
126 2.968355 5 C s 39 -2.812295 2 C s
243 -2.797156 9 C px 14 2.447676 1 C s
301 2.415664 11 C px 43 -2.401362 2 C s
Vector 261 Occ=0.000000D+00 E= 1.855554D+00
MO Center= -2.8D-01, -1.0D+00, -1.2D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.208511 5 C s 155 -4.774720 6 C s
128 4.698074 5 C py 217 4.035750 8 C s
157 3.262395 6 C py 39 3.202715 2 C s
159 -2.927231 6 C s 300 2.857209 11 C s
362 -2.696242 13 O s 14 -2.680366 1 C s
Vector 262 Occ=0.000000D+00 E= 1.891208D+00
MO Center= -5.9D-01, -3.1D-01, -2.5D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.336825 4 O s 217 5.283008 8 C s
126 -4.640696 5 C s 160 -3.917365 6 C px
450 -3.796121 21 H s 271 3.675496 10 C s
188 3.621738 7 C s 362 3.519643 13 O s
300 -3.314882 11 C s 43 -3.090058 2 C s
Vector 263 Occ=0.000000D+00 E= 1.927219D+00
MO Center= 1.5D+00, 2.0D-01, 2.4D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 7.222947 10 C px 126 6.184637 5 C s
128 -6.188464 5 C py 273 -4.722035 10 C py
271 -4.371674 10 C s 185 -4.283857 7 C px
156 -4.094862 6 C px 242 -4.108631 9 C s
243 3.931148 9 C px 213 3.883919 8 C s
Vector 264 Occ=0.000000D+00 E= 1.956429D+00
MO Center= 7.4D-01, -3.8D-01, -6.8D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 5.573383 9 C s 215 3.502560 8 C py
273 -3.320630 10 C py 185 -3.156130 7 C px
228 3.010786 8 C dxy 213 -2.824393 8 C s
155 -2.694107 6 C s 244 2.514987 9 C py
317 -2.417057 11 C dyy 314 -2.370480 11 C dxx
Vector 265 Occ=0.000000D+00 E= 1.982985D+00
MO Center= 1.2D+00, -6.0D-01, 1.1D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 8.247061 9 C s 213 -5.792924 8 C s
271 -5.516494 10 C s 257 5.422109 9 C dxy
286 4.111051 10 C dxy 273 -3.503593 10 C py
228 3.250601 8 C dxy 244 3.135141 9 C py
126 3.101123 5 C s 214 2.702267 8 C px
Vector 266 Occ=0.000000D+00 E= 2.026234D+00
MO Center= 1.5D+00, 1.4D+00, 4.5D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 13.096947 7 C s 155 -10.370756 6 C s
213 -9.963037 8 C s 242 7.978701 9 C s
199 -5.984408 7 C dxy 127 5.177995 5 C px
170 -5.109193 6 C dxy 214 5.106141 8 C px
156 -4.713413 6 C px 272 -4.697536 10 C px
Vector 267 Occ=0.000000D+00 E= 2.040590D+00
MO Center= 1.8D+00, -1.9D-01, 1.3D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 4.671352 8 C s 213 3.654691 8 C s
286 3.314852 10 C dxy 256 -2.816315 9 C dxx
159 -2.557152 6 C s 257 2.332784 9 C dxy
230 2.307824 8 C dyy 244 -2.173677 9 C py
160 -2.039262 6 C px 170 -1.948559 6 C dxy
Vector 268 Occ=0.000000D+00 E= 2.043977D+00
MO Center= -1.3D+00, 8.8D-01, -2.4D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.746220 6 C s 128 -5.202166 5 C py
242 -4.808527 9 C s 213 4.216484 8 C s
272 3.886882 10 C px 126 -3.549725 5 C s
157 -3.309064 6 C py 184 -3.246204 7 C s
217 -3.008526 8 C s 304 -2.997922 11 C s
Vector 269 Occ=0.000000D+00 E= 2.076019D+00
MO Center= -9.9D-01, -1.9D-01, -2.2D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 2.058205 10 C dxx 271 1.997345 10 C s
213 1.923892 8 C s 143 -1.720638 5 C dyy
242 -1.649552 9 C s 362 -1.589624 13 O s
184 -1.509780 7 C s 101 1.385120 4 O s
217 -1.384381 8 C s 316 1.370130 11 C dxz
Vector 270 Occ=0.000000D+00 E= 2.092726D+00
MO Center= 3.6D-01, -5.9D-01, 1.6D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 8.395342 6 C s 213 7.375976 8 C s
184 -7.269381 7 C s 242 -6.964911 9 C s
300 6.028604 11 C s 127 -5.126133 5 C px
288 4.512935 10 C dyy 238 -4.467343 9 C s
285 4.419930 10 C dxx 272 4.393098 10 C px
Vector 271 Occ=0.000000D+00 E= 2.125467D+00
MO Center= -1.1D+00, 2.0D-01, -3.2D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.094490 8 C s 97 4.950277 4 O s
160 -4.083699 6 C px 101 3.693310 4 O s
159 -3.331419 6 C s 10 -3.286057 1 C s
188 2.702913 7 C s 54 2.657113 2 C dxy
99 2.371134 4 O py 131 2.368257 5 C px
Vector 272 Occ=0.000000D+00 E= 2.164049D+00
MO Center= -3.1D-01, -5.9D-01, 1.5D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
273 4.772805 10 C py 271 4.632849 10 C s
128 4.540314 5 C py 288 4.114774 10 C dyy
439 4.057065 20 H s 127 -3.832300 5 C px
259 -3.805904 9 C dyy 126 -3.337777 5 C s
227 3.194340 8 C dxx 140 -3.044957 5 C dxx
Vector 273 Occ=0.000000D+00 E= 2.203329D+00
MO Center= 2.7D-01, -1.8D+00, -1.3D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 3.321919 11 C s 273 2.998911 10 C py
97 2.923725 4 O s 131 -2.397794 5 C px
127 -2.365601 5 C px 140 -2.175528 5 C dxx
172 2.118021 6 C dyy 288 2.095120 10 C dyy
40 -2.083201 2 C px 122 -2.034797 5 C s
Vector 274 Occ=0.000000D+00 E= 2.209599D+00
MO Center= 4.1D-01, 3.9D-01, 2.9D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 5.669381 6 C s 180 -5.550343 7 C s
409 -5.405721 17 H s 169 5.360802 6 C dxx
201 -5.069619 7 C dyy 419 4.885236 18 H s
172 4.716114 6 C dyy 97 4.561463 4 O s
257 -4.113585 9 C dxy 126 4.084931 5 C s
Vector 275 Occ=0.000000D+00 E= 2.272326D+00
MO Center= 8.1D-01, 3.8D-01, 3.3D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 10.222425 8 C dxx 429 -9.105820 19 H s
209 7.574778 8 C s 439 6.584044 20 H s
259 -6.215105 9 C dyy 201 -5.578354 7 C dyy
238 -5.532001 9 C s 419 5.054211 18 H s
180 -4.992544 7 C s 213 -4.723001 8 C s
Vector 276 Occ=0.000000D+00 E= 2.293421D+00
MO Center= -1.5D-02, 2.4D-02, 2.1D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
419 -6.924987 18 H s 201 6.661741 7 C dyy
227 -6.215754 8 C dxx 180 5.688408 7 C s
43 5.365019 2 C s 429 5.343412 19 H s
209 -4.861346 8 C s 199 4.631959 7 C dxy
14 -4.458686 1 C s 151 -4.357375 6 C s
Vector 277 Occ=0.000000D+00 E= 2.378932D+00
MO Center= 5.0D-01, -2.8D-01, 2.5D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 10.826435 6 C dxy 419 -9.885610 18 H s
184 -9.420699 7 C s 199 9.380807 7 C dxy
409 8.890310 17 H s 227 -8.461387 8 C dxx
429 8.240968 19 H s 201 7.730580 7 C dyy
213 7.264449 8 C s 257 -7.043419 9 C dxy
Vector 278 Occ=0.000000D+00 E= 2.398268D+00
MO Center= -3.8D-01, -1.3D+00, 9.1D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 11.517889 13 O s 449 -6.133642 21 H s
97 -4.936316 4 O s 360 4.740277 13 O py
242 4.568349 9 C s 213 -3.624001 8 C s
271 3.594234 10 C s 439 3.495661 20 H s
227 3.166299 8 C dxx 302 -3.134825 11 C py
Vector 279 Occ=0.000000D+00 E= 2.455767D+00
MO Center= -4.2D-01, -2.8D-01, 1.6D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.225237 5 C s 213 -7.285316 8 C s
184 7.214521 7 C s 170 -6.502940 6 C dxy
199 -5.551541 7 C dxy 419 5.309807 18 H s
257 5.159565 9 C dxy 155 -5.111564 6 C s
429 -4.921272 19 H s 409 -4.846342 17 H s
Vector 280 Occ=0.000000D+00 E= 2.477484D+00
MO Center= -1.3D-01, -8.9D-01, 1.3D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 5.908468 9 C dxy 286 5.835257 10 C dxy
358 4.609275 13 O s 242 3.682474 9 C s
439 3.580651 20 H s 126 -3.351537 5 C s
14 3.325005 1 C s 301 2.637575 11 C px
97 2.602094 4 O s 98 2.551469 4 O px
Vector 281 Occ=0.000000D+00 E= 2.507067D+00
MO Center= -1.1D+00, 4.0D-01, -5.4D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.311651 4 O s 155 -8.848762 6 C s
358 7.342966 13 O s 127 6.473658 5 C px
170 -5.351700 6 C dxy 184 5.186563 7 C s
409 -5.166166 17 H s 242 5.096254 9 C s
273 -4.659797 10 C py 140 -4.327689 5 C dxx
Vector 282 Occ=0.000000D+00 E= 2.586520D+00
MO Center= -5.8D-01, 2.9D-01, -6.8D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.247392 3 O s 329 5.456527 12 O s
242 4.580160 9 C s 213 -3.903967 8 C s
217 -3.763316 8 C s 227 3.545117 8 C dxx
184 3.392951 7 C s 238 -3.209663 9 C s
429 -3.151742 19 H s 155 -3.124510 6 C s
Vector 283 Occ=0.000000D+00 E= 2.617562D+00
MO Center= 4.4D-02, -9.4D-01, -5.1D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 8.766880 12 O s 68 -7.012491 3 O s
43 -4.909504 2 C s 126 4.379779 5 C s
14 4.005162 1 C s 213 -3.927884 8 C s
227 3.695941 8 C dxx 302 3.689766 11 C py
439 3.577797 20 H s 257 3.367261 9 C dxy
Vector 284 Occ=0.000000D+00 E= 2.634901D+00
MO Center= -1.3D+00, 6.1D-01, -1.9D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.258652 3 O s 155 3.225209 6 C s
14 3.153143 1 C s 358 -3.121393 13 O s
170 2.877156 6 C dxy 272 2.811357 10 C px
141 2.785696 5 C dxy 242 -2.753218 9 C s
140 2.509959 5 C dxx 409 2.443233 17 H s
Vector 285 Occ=0.000000D+00 E= 2.664122D+00
MO Center= 5.5D-01, -9.7D-01, -2.3D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 6.165666 12 O s 126 4.281442 5 C s
314 -3.499598 11 C dxx 140 -3.203764 5 C dxx
217 3.104411 8 C s 296 -2.998829 11 C s
331 2.793832 12 O py 159 -2.437542 6 C s
301 -2.385025 11 C px 242 -2.340036 9 C s
Vector 286 Occ=0.000000D+00 E= 2.684322D+00
MO Center= 1.4D+00, -2.3D-01, 1.3D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -2.461827 8 C s 329 -2.458612 12 O s
14 2.419204 1 C s 314 2.223125 11 C dxx
126 -2.094869 5 C s 286 1.993143 10 C dxy
44 1.814195 2 C px 257 1.690972 9 C dxy
302 -1.662714 11 C py 429 -1.645002 19 H s
Vector 287 Occ=0.000000D+00 E= 2.709365D+00
MO Center= -4.2D-01, -1.1D+00, 7.2D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 4.192969 11 C s 450 4.185031 21 H s
315 -4.108152 11 C dxy 362 -3.715957 13 O s
188 -3.395593 7 C s 449 -2.788134 21 H s
68 2.464504 3 O s 285 -2.142387 10 C dxx
141 2.099621 5 C dxy 217 -2.076078 8 C s
Vector 288 Occ=0.000000D+00 E= 2.777530D+00
MO Center= -2.4D+00, 2.4D-01, 1.2D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 2.957475 8 C s 358 -2.829484 13 O s
379 -2.757720 14 H s 304 -2.715964 11 C s
188 2.588022 7 C s 362 2.522170 13 O s
131 2.373927 5 C px 130 -2.066480 5 C s
389 1.950481 15 H s 160 -1.911356 6 C px
Vector 289 Occ=0.000000D+00 E= 2.825443D+00
MO Center= 1.8D+00, 1.0D+00, 3.4D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 1.958274 8 C s 159 -1.286435 6 C s
160 -1.282049 6 C px 183 -1.161141 7 C pz
39 -1.084856 2 C s 179 0.866888 7 C pz
241 0.862948 9 C pz 161 -0.813884 6 C py
189 -0.801549 7 C px 131 0.795386 5 C px
Vector 290 Occ=0.000000D+00 E= 2.835248D+00
MO Center= -5.0D-01, 6.8D-01, -9.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.350683 8 C s 159 -4.433451 6 C s
14 3.840887 1 C s 160 -3.523796 6 C px
131 3.272743 5 C px 97 -3.005496 4 O s
43 -2.823680 2 C s 399 -2.617078 16 H s
189 -2.587753 7 C px 190 2.368892 7 C py
Vector 291 Occ=0.000000D+00 E= 2.844893D+00
MO Center= 1.7D-02, 7.9D-01, 3.2D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.246502 8 C s 159 -4.329975 6 C s
43 -3.605956 2 C s 160 -3.200908 6 C px
189 -2.684147 7 C px 399 -2.542433 16 H s
190 2.348944 7 C py 14 2.243126 1 C s
161 -1.959824 6 C py 213 1.942580 8 C s
Vector 292 Occ=0.000000D+00 E= 2.864174D+00
MO Center= 3.6D-01, -4.4D-01, 1.9D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 3.780409 8 C s 43 -3.375796 2 C s
14 3.176772 1 C s 358 2.842870 13 O s
450 -2.417410 21 H s 155 2.268586 6 C s
188 2.228222 7 C s 429 2.130039 19 H s
304 -2.034313 11 C s 273 -1.968080 10 C py
Vector 293 Occ=0.000000D+00 E= 2.871194D+00
MO Center= 1.6D+00, 8.9D-01, 2.7D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 4.565466 8 C s 188 4.445946 7 C s
97 -3.622518 4 O s 271 3.391129 10 C s
429 3.144373 19 H s 304 -3.100319 11 C s
127 -2.886478 5 C px 419 2.628542 18 H s
409 2.470157 17 H s 160 -2.306189 6 C px
Vector 294 Occ=0.000000D+00 E= 2.898355D+00
MO Center= -1.5D-01, -6.4D-01, 1.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
450 2.815035 21 H s 39 -2.326866 2 C s
101 2.241732 4 O s 14 -1.942647 1 C s
358 -1.945856 13 O s 126 -1.909933 5 C s
217 -1.830276 8 C s 188 -1.761580 7 C s
399 -1.594286 16 H s 317 1.366626 11 C dyy
Vector 295 Occ=0.000000D+00 E= 2.913187D+00
MO Center= -1.0D+00, 5.3D-01, -2.1D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
450 2.262072 21 H s 188 -1.909411 7 C s
217 -1.644984 8 C s 304 1.555788 11 C s
271 -1.545649 10 C s 43 1.515996 2 C s
97 1.504948 4 O s 126 1.434504 5 C s
160 1.441663 6 C px 103 1.305959 4 O py
Vector 296 Occ=0.000000D+00 E= 2.930543D+00
MO Center= 2.0D-01, -4.3D-01, -6.5D-03, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 5.200500 8 C s 160 -3.278756 6 C px
188 2.797328 7 C s 155 2.707154 6 C s
14 2.445370 1 C s 101 2.443167 4 O s
159 -2.442571 6 C s 131 2.291619 5 C px
39 -2.139960 2 C s 304 -2.126174 11 C s
Vector 297 Occ=0.000000D+00 E= 2.975297D+00
MO Center= -1.2D+00, 3.4D-01, -1.4D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.561816 1 C s 43 -5.426890 2 C s
97 -2.926194 4 O s 39 2.561558 2 C s
44 2.302574 2 C px 68 -2.192214 3 O s
389 2.033708 15 H s 399 1.986868 16 H s
6 -1.787469 1 C s 188 -1.510146 7 C s
Vector 298 Occ=0.000000D+00 E= 2.989199D+00
MO Center= -4.2D-01, 3.0D-01, 9.7D-03, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.134459 2 C s 14 -6.443142 1 C s
131 2.442753 5 C px 184 -2.228507 7 C s
68 2.206567 3 O s 419 -2.180223 18 H s
188 1.828822 7 C s 130 -1.681705 5 C s
6 1.555793 1 C s 213 1.541022 8 C s
Vector 299 Occ=0.000000D+00 E= 3.001268D+00
MO Center= 1.4D+00, 5.8D-01, 2.8D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 5.170037 10 C s 126 -4.276275 5 C s
273 3.252182 10 C py 127 -3.110967 5 C px
429 -2.849324 19 H s 409 2.712389 17 H s
419 2.723969 18 H s 439 -2.485796 20 H s
156 2.350378 6 C px 244 -2.296158 9 C py
Vector 300 Occ=0.000000D+00 E= 3.065779D+00
MO Center= 1.4D+00, 7.2D-01, 2.9D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.667395 6 C s 242 3.602319 9 C s
244 2.817650 9 C py 409 2.780126 17 H s
97 2.738267 4 O s 184 -2.569608 7 C s
273 -2.285090 10 C py 157 -2.201099 6 C py
271 -2.044748 10 C s 419 -1.903966 18 H s
Vector 301 Occ=0.000000D+00 E= 3.087156D+00
MO Center= -3.2D-01, 6.2D-01, 7.4D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.295901 5 C s 217 5.104577 8 C s
155 -4.713678 6 C s 97 4.686637 4 O s
68 -3.955092 3 O s 184 3.667766 7 C s
188 3.186637 7 C s 10 -3.120074 1 C s
160 -3.092292 6 C px 101 -2.952134 4 O s
Vector 302 Occ=0.000000D+00 E= 3.091914D+00
MO Center= 1.0D+00, 4.3D-01, 2.7D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 4.939661 9 C s 213 -3.577339 8 C s
439 3.530880 20 H s 155 3.483697 6 C s
217 -3.234569 8 C s 244 2.832422 9 C py
409 2.655057 17 H s 429 -2.543121 19 H s
157 -2.450457 6 C py 214 2.443575 8 C px
Vector 303 Occ=0.000000D+00 E= 3.130656D+00
MO Center= -1.1D+00, 9.5D-01, -2.1D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.076977 3 O s 72 -3.437802 3 O s
10 -2.963617 1 C s 379 2.709675 14 H s
389 2.685187 15 H s 43 2.665742 2 C s
39 2.018439 2 C s 217 1.980564 8 C s
242 1.511954 9 C s 184 1.479389 7 C s
Vector 304 Occ=0.000000D+00 E= 3.138505D+00
MO Center= 2.7D-02, 7.3D-01, 6.9D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.526334 4 O s 39 -2.276011 2 C s
68 1.816623 3 O s 131 -1.724079 5 C px
43 -1.672486 2 C s 155 -1.657995 6 C s
379 1.544934 14 H s 72 -1.334136 3 O s
101 1.313515 4 O s 127 1.181211 5 C px
Vector 305 Occ=0.000000D+00 E= 3.156254D+00
MO Center= -2.7D+00, 6.1D-01, -5.6D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
389 2.537297 15 H s 155 1.575324 6 C s
213 1.488531 8 C s 27 -1.082628 1 C dyy
379 -1.067243 14 H s 39 -1.055985 2 C s
10 -1.009528 1 C s 128 -0.960746 5 C py
272 0.898043 10 C px 13 0.857223 1 C pz
Vector 306 Occ=0.000000D+00 E= 3.163427D+00
MO Center= 4.1D-01, 3.8D-01, 2.2D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.592727 5 C s 97 6.019644 4 O s
242 5.511725 9 C s 155 -5.270105 6 C s
213 -4.611553 8 C s 271 -3.841817 10 C s
184 3.764942 7 C s 127 2.653038 5 C px
68 -2.546311 3 O s 101 -2.435022 4 O s
Vector 307 Occ=0.000000D+00 E= 3.175053D+00
MO Center= 1.3D+00, 5.7D-01, 2.6D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.253501 5 C s 68 -1.508486 3 O s
43 -1.438470 2 C s 273 -1.280703 10 C py
131 -1.190686 5 C px 155 -1.117726 6 C s
213 -1.112549 8 C s 242 1.114700 9 C s
127 1.088947 5 C px 101 -1.075205 4 O s
Vector 308 Occ=0.000000D+00 E= 3.185114D+00
MO Center= -4.7D-01, 7.3D-01, -2.8D-04, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.002577 2 C s 68 3.663186 3 O s
10 3.386708 1 C s 39 2.563642 2 C s
127 2.340541 5 C px 358 2.170869 13 O s
379 -2.158897 14 H s 40 1.993301 2 C px
97 1.978876 4 O s 217 -1.949863 8 C s
Vector 309 Occ=0.000000D+00 E= 3.217929D+00
MO Center= 5.3D-01, -1.5D+00, -1.3D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 7.395869 12 O s 358 -4.541603 13 O s
272 2.564502 10 C px 362 2.368122 13 O s
333 -2.246033 12 O s 126 2.233740 5 C s
97 -2.192274 4 O s 305 2.170792 11 C px
348 -2.117798 12 O dzz 343 -1.976014 12 O dxx
Vector 310 Occ=0.000000D+00 E= 3.234003D+00
MO Center= -1.9D+00, 6.4D-01, -1.8D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.818186 3 O s 126 -3.302997 5 C s
329 -2.597607 12 O s 217 -2.374550 8 C s
10 -1.989470 1 C s 399 1.943708 16 H s
213 -1.797296 8 C s 159 1.499252 6 C s
160 1.451072 6 C px 39 -1.443750 2 C s
Vector 311 Occ=0.000000D+00 E= 3.251427D+00
MO Center= -5.0D-02, 4.8D-01, 2.8D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.490065 5 C s 97 5.317469 4 O s
127 4.200015 5 C px 184 3.543927 7 C s
271 -3.426528 10 C s 155 -3.296927 6 C s
68 3.072740 3 O s 101 -2.922330 4 O s
156 -2.459682 6 C px 409 -2.393551 17 H s
Vector 312 Occ=0.000000D+00 E= 3.284190D+00
MO Center= 1.2D+00, 6.0D-01, 2.2D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.821169 4 O s 127 2.556238 5 C px
213 -2.337371 8 C s 43 2.052827 2 C s
155 -2.045777 6 C s 271 -1.993584 10 C s
40 1.743174 2 C px 10 1.611368 1 C s
329 1.616206 12 O s 101 -1.496754 4 O s
Vector 313 Occ=0.000000D+00 E= 3.287261D+00
MO Center= -1.8D-02, -6.9D-01, 1.2D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 4.073535 12 O s 213 3.960938 8 C s
358 3.280136 13 O s 155 3.172684 6 C s
242 -3.112093 9 C s 184 -3.058194 7 C s
140 2.622869 5 C dxx 304 2.589773 11 C s
439 -2.377007 20 H s 257 -2.286148 9 C dxy
Vector 314 Occ=0.000000D+00 E= 3.298316D+00
MO Center= 5.6D-01, -4.5D-03, 1.4D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.684071 6 C s 126 1.923654 5 C s
329 -1.437017 12 O s 101 -1.399035 4 O s
358 1.394032 13 O s 419 -1.341534 18 H s
286 -1.245297 10 C dxy 14 1.222718 1 C s
300 -1.222400 11 C s 242 -1.151273 9 C s
Vector 315 Occ=0.000000D+00 E= 3.315614D+00
MO Center= 1.2D+00, 5.3D-01, 1.6D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.383342 6 C s 184 -3.700036 7 C s
68 -3.215040 3 O s 358 2.484179 13 O s
43 -2.456340 2 C s 300 -2.446274 11 C s
14 2.276793 1 C s 97 -2.017376 4 O s
429 1.905530 19 H s 271 1.870794 10 C s
Vector 316 Occ=0.000000D+00 E= 3.329967D+00
MO Center= 1.0D+00, -1.4D-01, 1.8D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.664387 5 C s 273 -3.196488 10 C py
43 -3.014747 2 C s 128 -2.564098 5 C py
131 -2.483702 5 C px 217 -2.473867 8 C s
300 -2.350433 11 C s 39 -2.286004 2 C s
155 2.221470 6 C s 159 1.928847 6 C s
Vector 317 Occ=0.000000D+00 E= 3.340907D+00
MO Center= 7.5D-01, -2.1D-01, 1.3D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -2.918786 8 C s 217 2.919520 8 C s
126 2.813164 5 C s 14 -2.149630 1 C s
329 1.910737 12 O s 272 1.763054 10 C px
188 1.580583 7 C s 419 1.571001 18 H s
184 -1.494564 7 C s 127 -1.477586 5 C px
Vector 318 Occ=0.000000D+00 E= 3.346580D+00
MO Center= 7.4D-02, 2.4D-01, 3.0D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.288883 5 C s 273 -3.207318 10 C py
272 2.797385 10 C px 128 -2.306024 5 C py
188 1.745836 7 C s 127 1.684552 5 C px
184 -1.689825 7 C s 301 -1.620267 11 C px
358 -1.620992 13 O s 271 -1.463280 10 C s
Vector 319 Occ=0.000000D+00 E= 3.362677D+00
MO Center= 4.9D-01, 2.8D-01, 1.0D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.588074 9 C s 271 -3.388790 10 C s
126 -2.899671 5 C s 243 -2.805071 9 C px
184 2.781648 7 C s 272 -2.777882 10 C px
217 -2.558409 8 C s 429 -2.559485 19 H s
214 2.191138 8 C px 157 -1.606528 6 C py
Vector 320 Occ=0.000000D+00 E= 3.376999D+00
MO Center= 4.2D-01, -5.7D-01, 4.2D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.894465 5 C s 213 -3.212408 8 C s
272 2.558734 10 C px 157 2.088513 6 C py
409 -1.885217 17 H s 329 -1.784307 12 O s
39 -1.772102 2 C s 242 -1.675728 9 C s
419 1.625207 18 H s 68 1.585610 3 O s
Vector 321 Occ=0.000000D+00 E= 3.406672D+00
MO Center= 1.2D+00, 2.9D-01, 2.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.264916 6 C s 242 -6.280517 9 C s
271 -5.453065 10 C s 128 -4.278030 5 C py
272 3.702900 10 C px 213 3.609147 8 C s
157 -3.059364 6 C py 358 -2.509356 13 O s
126 -2.214691 5 C s 419 -2.191329 18 H s
Vector 322 Occ=0.000000D+00 E= 3.409884D+00
MO Center= 5.4D-01, 6.4D-01, 2.0D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.182081 5 C s 155 -4.142439 6 C s
304 3.400173 11 C s 184 2.927664 7 C s
127 2.909329 5 C px 271 -2.769461 10 C s
190 2.322497 7 C py 273 -1.993021 10 C py
159 -1.966317 6 C s 188 -1.960699 7 C s
Vector 323 Occ=0.000000D+00 E= 3.427933D+00
MO Center= 6.4D-01, 3.4D-01, 1.5D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 4.376018 13 O s 329 -3.514232 12 O s
155 2.954703 6 C s 244 2.849576 9 C py
131 -2.237477 5 C px 242 2.164431 9 C s
243 -2.106886 9 C px 214 2.050034 8 C px
218 2.037761 8 C px 157 -1.969247 6 C py
Vector 324 Occ=0.000000D+00 E= 3.437814D+00
MO Center= 9.8D-01, 6.6D-01, 2.5D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 5.052829 10 C s 273 2.868717 10 C py
127 -2.164060 5 C px 217 1.879623 8 C s
126 -1.794048 5 C s 128 1.737945 5 C py
419 1.631998 18 H s 101 -1.604203 4 O s
161 -1.588705 6 C py 440 -1.584815 20 H s
Vector 325 Occ=0.000000D+00 E= 3.452031D+00
MO Center= 3.3D-01, -7.2D-02, 1.1D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.694447 7 C s 213 -6.156731 8 C s
126 6.089766 5 C s 300 4.207759 11 C s
159 -3.666457 6 C s 217 3.549232 8 C s
409 -3.506157 17 H s 358 3.410536 13 O s
140 -2.793637 5 C dxx 271 -2.727885 10 C s
Vector 326 Occ=0.000000D+00 E= 3.466420D+00
MO Center= 6.6D-01, -8.6D-02, 1.1D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -3.027908 9 C s 10 2.893629 1 C s
126 2.385946 5 C s 127 2.317145 5 C px
156 -2.165443 6 C px 213 2.113071 8 C s
271 -1.997118 10 C s 272 1.944442 10 C px
97 1.810237 4 O s 40 1.676447 2 C px
Vector 327 Occ=0.000000D+00 E= 3.468587D+00
MO Center= 9.4D-01, 2.2D-01, 1.4D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.237115 7 C s 68 2.345042 3 O s
213 -2.274945 8 C s 409 -2.214160 17 H s
217 2.145221 8 C s 156 -1.874819 6 C px
300 1.859188 11 C s 160 -1.845188 6 C px
186 -1.792127 7 C py 273 1.716717 10 C py
Vector 328 Occ=0.000000D+00 E= 3.485765D+00
MO Center= -2.3D+00, 8.5D-01, -8.7D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.956334 1 C s 126 -4.700912 5 C s
11 3.571671 1 C px 39 -3.569841 2 C s
68 3.096144 3 O s 40 2.857979 2 C px
271 2.499084 10 C s 156 2.342876 6 C px
7 1.847773 1 C px 35 -1.818812 2 C s
Vector 329 Occ=0.000000D+00 E= 3.502519D+00
MO Center= 2.4D-01, 5.8D-01, 1.3D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.122752 5 C s 242 -4.729269 9 C s
213 4.112366 8 C s 68 -2.998849 3 O s
272 2.525972 10 C px 227 -2.216711 8 C dxx
301 -2.074321 11 C px 419 -2.063758 18 H s
315 -1.937438 11 C dxy 439 -1.939925 20 H s
Vector 330 Occ=0.000000D+00 E= 3.506262D+00
MO Center= 3.6D-01, 7.0D-01, 1.6D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.463004 1 C s 155 3.339309 6 C s
39 -2.873408 2 C s 14 2.096320 1 C s
271 -1.899380 10 C s 11 1.796669 1 C px
128 -1.799066 5 C py 126 -1.739061 5 C s
156 -1.563722 6 C px 242 1.430396 9 C s
Vector 331 Occ=0.000000D+00 E= 3.537970D+00
MO Center= -5.9D-01, 4.1D-01, -1.1D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
273 3.309196 10 C py 358 2.858363 13 O s
127 -2.400929 5 C px 217 -2.155011 8 C s
155 -2.102499 6 C s 300 2.066940 11 C s
131 -1.922276 5 C px 160 1.757648 6 C px
159 1.628830 6 C s 213 1.568944 8 C s
Vector 332 Occ=0.000000D+00 E= 3.547978D+00
MO Center= 1.9D-01, 1.2D-01, 1.1D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.678757 7 C s 242 7.835476 9 C s
155 -7.366516 6 C s 213 -6.601470 8 C s
271 -4.919341 10 C s 304 4.877387 11 C s
300 4.426639 11 C s 272 -3.869420 10 C px
214 3.263876 8 C px 188 -3.217832 7 C s
Vector 333 Occ=0.000000D+00 E= 3.565252D+00
MO Center= -4.5D-01, 7.1D-01, 1.1D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 3.912786 10 C px 126 3.595674 5 C s
300 3.343905 11 C s 127 -3.189186 5 C px
217 3.056710 8 C s 101 -2.407802 4 O s
128 -2.201574 5 C py 155 2.090760 6 C s
242 -1.877923 9 C s 159 -1.817394 6 C s
Vector 334 Occ=0.000000D+00 E= 3.567059D+00
MO Center= 9.4D-01, 3.8D-01, 2.0D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.987394 4 O s 300 -3.774089 11 C s
184 -3.465296 7 C s 127 3.417029 5 C px
273 -3.408092 10 C py 14 3.233589 1 C s
10 2.323313 1 C s 272 -2.330973 10 C px
101 2.156578 4 O s 186 2.149457 7 C py
Vector 335 Occ=0.000000D+00 E= 3.586061D+00
MO Center= -3.6D-01, 4.8D-01, 2.7D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.816594 4 O s 68 -1.998899 3 O s
213 1.987593 8 C s 217 1.760227 8 C s
42 -1.637456 2 C pz 39 -1.602704 2 C s
300 1.575162 11 C s 273 1.542550 10 C py
379 -1.546955 14 H s 131 1.455457 5 C px
Vector 336 Occ=0.000000D+00 E= 3.592160D+00
MO Center= 1.0D+00, 7.1D-01, 2.2D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.691592 3 O s 97 -2.517437 4 O s
155 2.461043 6 C s 184 -2.341713 7 C s
242 -1.845464 9 C s 101 -1.662550 4 O s
126 1.572243 5 C s 272 1.532798 10 C px
301 -1.526939 11 C px 42 1.451947 2 C pz
Vector 337 Occ=0.000000D+00 E= 3.598606D+00
MO Center= -1.0D+00, 4.4D-01, 5.0D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 2.352640 8 C s 379 2.129752 14 H s
9 -1.775437 1 C pz 126 -1.744870 5 C s
271 -1.691084 10 C s 14 1.659498 1 C s
43 -1.563899 2 C s 184 -1.423841 7 C s
244 -1.389885 9 C py 389 -1.343536 15 H s
Vector 338 Occ=0.000000D+00 E= 3.612087D+00
MO Center= -4.4D-01, 4.2D-01, 9.1D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 4.427905 11 C s 271 -3.682954 10 C s
273 2.741471 10 C py 126 -2.183648 5 C s
43 1.604665 2 C s 170 1.598110 6 C dxy
302 1.555815 11 C py 14 -1.528474 1 C s
128 -1.518387 5 C py 389 1.512450 15 H s
Vector 339 Occ=0.000000D+00 E= 3.619425D+00
MO Center= -5.9D-01, 1.3D-01, 4.2D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.020235 5 C s 300 -3.751371 11 C s
273 -3.239871 10 C py 184 2.440713 7 C s
379 -2.173347 14 H s 43 -2.140671 2 C s
409 -2.106258 17 H s 14 1.860363 1 C s
329 1.777263 12 O s 301 -1.746689 11 C px
Vector 340 Occ=0.000000D+00 E= 3.634545D+00
MO Center= -1.7D+00, 5.2D-01, -2.0D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.275784 4 O s 126 -4.234083 5 C s
399 3.003485 16 H s 272 -2.946818 10 C px
213 2.871168 8 C s 184 -2.326816 7 C s
358 1.995073 13 O s 8 -1.790656 1 C py
68 1.782631 3 O s 12 -1.704593 1 C py
Vector 341 Occ=0.000000D+00 E= 3.638568D+00
MO Center= 5.4D-01, 1.3D-01, 1.0D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 5.260764 9 C s 155 -4.775893 6 C s
300 -4.531302 11 C s 272 -3.635621 10 C px
273 -3.542766 10 C py 126 3.508569 5 C s
358 2.840213 13 O s 128 2.410805 5 C py
243 -2.296354 9 C px 302 -2.280078 11 C py
Vector 342 Occ=0.000000D+00 E= 3.650226D+00
MO Center= 4.4D-01, 4.1D-01, 1.2D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.574066 4 O s 126 3.488108 5 C s
358 -2.676110 13 O s 409 -2.468920 17 H s
151 2.442900 6 C s 155 -2.433237 6 C s
329 2.252734 12 O s 14 -2.200150 1 C s
419 2.012648 18 H s 172 1.937720 6 C dyy
Vector 343 Occ=0.000000D+00 E= 3.666330D+00
MO Center= -3.8D-01, 4.7D-01, 1.3D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 5.118255 8 C s 160 -3.549117 6 C px
126 3.365405 5 C s 170 -3.081894 6 C dxy
213 3.091466 8 C s 188 3.063841 7 C s
159 -2.988210 6 C s 184 -2.948507 7 C s
140 -2.361122 5 C dxx 190 2.347596 7 C py
Vector 344 Occ=0.000000D+00 E= 3.694522D+00
MO Center= 7.4D-01, 1.9D-01, 1.0D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 3.820030 10 C s 155 -2.682539 6 C s
68 -2.617789 3 O s 128 2.385522 5 C py
304 -2.004476 11 C s 217 -1.903846 8 C s
159 1.850918 6 C s 184 1.725268 7 C s
244 1.645672 9 C py 302 -1.637074 11 C py
Vector 345 Occ=0.000000D+00 E= 3.723093D+00
MO Center= 7.0D-01, -1.6D-01, 1.4D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -6.534242 7 C s 155 5.976913 6 C s
213 5.370081 8 C s 242 -4.142243 9 C s
273 3.869411 10 C py 126 -3.449135 5 C s
127 -3.365758 5 C px 217 3.175669 8 C s
271 3.123483 10 C s 244 -2.810422 9 C py
Vector 346 Occ=0.000000D+00 E= 3.728233D+00
MO Center= 7.3D-01, 5.2D-01, 2.3D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 10.717035 9 C s 126 10.544440 5 C s
213 -10.359403 8 C s 184 10.305115 7 C s
271 -9.199520 10 C s 155 -8.968015 6 C s
273 -6.736656 10 C py 127 4.990246 5 C px
186 -4.532944 7 C py 214 4.492367 8 C px
Vector 347 Occ=0.000000D+00 E= 3.766146D+00
MO Center= 7.6D-01, 6.3D-02, 1.6D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.565994 9 C s 271 -5.751380 10 C s
213 -3.469035 8 C s 272 -3.178673 10 C px
39 3.021159 2 C s 329 -2.763136 12 O s
300 2.667033 11 C s 199 2.526764 7 C dxy
358 2.358402 13 O s 409 -2.298075 17 H s
Vector 348 Occ=0.000000D+00 E= 3.778196D+00
MO Center= -2.9D-01, 6.8D-01, -2.2D-03, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.150370 2 C s 188 3.494817 7 C s
155 -3.019888 6 C s 217 2.545223 8 C s
160 -2.434765 6 C px 126 2.366604 5 C s
43 2.242441 2 C s 157 2.240416 6 C py
14 -2.188655 1 C s 127 2.145347 5 C px
Vector 349 Occ=0.000000D+00 E= 3.804396D+00
MO Center= 9.4D-01, 4.0D-01, 2.6D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.198119 4 O s 429 3.159654 19 H s
217 3.123517 8 C s 227 -3.026727 8 C dxx
242 2.761921 9 C s 439 -2.689784 20 H s
213 -2.433584 8 C s 300 -2.416520 11 C s
419 -2.383174 18 H s 358 2.316363 13 O s
Vector 350 Occ=0.000000D+00 E= 3.810053D+00
MO Center= -8.1D-01, 3.9D-01, 4.0D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.978960 6 C s 213 4.462397 8 C s
126 -4.327984 5 C s 242 -3.266443 9 C s
97 3.233084 4 O s 184 -3.067349 7 C s
14 -2.757404 1 C s 199 -2.578159 7 C dxy
286 2.564766 10 C dxy 39 2.493877 2 C s
Vector 351 Occ=0.000000D+00 E= 3.823272D+00
MO Center= -1.2D+00, 1.9D-02, -3.9D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 2.923083 8 C s 271 2.798498 10 C s
329 2.729909 12 O s 97 -2.585312 4 O s
300 -2.318012 11 C s 272 2.303161 10 C px
242 -2.183285 9 C s 155 2.141518 6 C s
302 2.101476 11 C py 14 2.075600 1 C s
Vector 352 Occ=0.000000D+00 E= 3.828826D+00
MO Center= 5.4D-01, 5.9D-01, 2.3D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 5.808691 5 C px 273 -5.021787 10 C py
271 -4.498752 10 C s 213 -4.252434 8 C s
300 -3.981151 11 C s 101 3.660543 4 O s
242 3.503305 9 C s 184 3.273670 7 C s
217 3.133964 8 C s 97 2.569477 4 O s
Vector 353 Occ=0.000000D+00 E= 3.846108D+00
MO Center= -1.5D-01, 4.6D-01, 5.6D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 12.611687 9 C s 184 12.339619 7 C s
271 -12.258537 10 C s 213 -12.189488 8 C s
155 -11.125452 6 C s 126 9.075306 5 C s
214 5.732230 8 C px 244 5.209321 9 C py
127 4.756725 5 C px 217 -4.641409 8 C s
Vector 354 Occ=0.000000D+00 E= 3.856241D+00
MO Center= 6.1D-01, 1.8D-01, 1.9D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
429 -4.875228 19 H s 227 4.450966 8 C dxx
199 -4.258552 7 C dxy 122 3.965093 5 C s
257 3.850091 9 C dxy 143 3.594277 5 C dyy
419 3.486915 18 H s 39 -3.150743 2 C s
286 3.118874 10 C dxy 439 2.989201 20 H s
Vector 355 Occ=0.000000D+00 E= 3.912456D+00
MO Center= -2.1D+00, 6.5D-01, -1.7D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.982772 5 C s 271 -6.222048 10 C s
97 -4.223798 4 O s 272 3.601821 10 C px
184 3.343461 7 C s 213 -3.265077 8 C s
155 -3.175179 6 C s 128 -2.455797 5 C py
358 -2.370830 13 O s 188 2.233003 7 C s
Vector 356 Occ=0.000000D+00 E= 3.940094D+00
MO Center= 3.5D-01, -5.4D-02, 2.0D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -15.693944 10 C s 126 14.502990 5 C s
155 -9.490553 6 C s 213 -9.043402 8 C s
184 8.812518 7 C s 242 8.143540 9 C s
273 -6.927910 10 C py 127 6.543217 5 C px
257 -4.777647 9 C dxy 170 4.639200 6 C dxy
Vector 357 Occ=0.000000D+00 E= 3.948235D+00
MO Center= -5.9D-01, -5.2D-01, 2.8D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.730328 5 C s 155 -5.878398 6 C s
271 -4.557108 10 C s 184 3.895444 7 C s
257 -3.237352 9 C dxy 43 -2.540181 2 C s
217 2.536681 8 C s 122 -2.521686 5 C s
227 -2.501206 8 C dxx 429 2.434927 19 H s
Vector 358 Occ=0.000000D+00 E= 3.967433D+00
MO Center= 2.4D+00, 1.1D+00, 3.3D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 3.998627 10 C s 126 -3.235566 5 C s
155 2.251763 6 C s 242 -2.136331 9 C s
184 -1.824997 7 C s 213 1.810052 8 C s
257 1.280578 9 C dxy 199 -1.045763 7 C dxy
214 -1.046454 8 C px 157 -1.025866 6 C py
Vector 359 Occ=0.000000D+00 E= 3.978493D+00
MO Center= -2.2D+00, 3.4D-01, 1.0D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.303237 5 C s 271 -3.138730 10 C s
97 -2.271896 4 O s 242 2.014795 9 C s
14 1.859664 1 C s 243 -1.609348 9 C px
155 -1.519793 6 C s 184 1.521161 7 C s
213 -1.367886 8 C s 302 1.202855 11 C py
Vector 360 Occ=0.000000D+00 E= 4.004002D+00
MO Center= 2.0D+00, 9.7D-01, 3.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 1.760018 9 C s 271 -1.398380 10 C s
272 -1.123629 10 C px 315 1.104474 11 C dxy
126 1.067006 5 C s 155 -0.959542 6 C s
184 0.889482 7 C s 301 0.826003 11 C px
285 0.787726 10 C dxx 362 0.771685 13 O s
Vector 361 Occ=0.000000D+00 E= 4.007535D+00
MO Center= 1.1D-01, -1.2D+00, -3.0D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.272516 9 C s 272 -4.307139 10 C px
155 -3.250152 6 C s 213 -3.243865 8 C s
271 -2.988849 10 C s 184 2.961542 7 C s
301 2.537050 11 C px 243 -2.402264 9 C px
329 -2.310514 12 O s 128 2.253453 5 C py
Vector 362 Occ=0.000000D+00 E= 4.018103D+00
MO Center= 7.8D-01, 9.9D-01, 3.4D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 1.242789 9 C s 272 -1.149676 10 C px
43 1.001156 2 C s 273 0.951977 10 C py
243 -0.941592 9 C px 128 0.906035 5 C py
271 -0.856835 10 C s 141 0.805334 5 C dxy
450 0.804330 21 H s 11 -0.783660 1 C px
Vector 363 Occ=0.000000D+00 E= 4.030641D+00
MO Center= -1.6D+00, 7.0D-01, -1.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.720506 5 C s 271 -3.436327 10 C s
14 -2.907250 1 C s 273 -2.249848 10 C py
184 1.988335 7 C s 128 -1.808798 5 C py
155 -1.805574 6 C s 11 1.725059 1 C px
242 1.729361 9 C s 127 1.715266 5 C px
Vector 364 Occ=0.000000D+00 E= 4.043961D+00
MO Center= 1.7D+00, 8.6D-01, 2.8D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.271532 1 C s 43 -1.626747 2 C s
217 1.385510 8 C s 242 -1.246347 9 C s
131 1.099108 5 C px 184 -1.079401 7 C s
160 -1.053313 6 C px 213 1.044329 8 C s
155 0.954284 6 C s 271 0.877275 10 C s
Vector 365 Occ=0.000000D+00 E= 4.052064D+00
MO Center= 4.2D-01, 2.0D-01, 1.6D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 4.404164 11 C s 273 4.370511 10 C py
126 -3.910988 5 C s 14 -3.565764 1 C s
128 3.359728 5 C py 43 3.231874 2 C s
170 -3.214629 6 C dxy 141 3.192575 5 C dxy
127 -2.545107 5 C px 285 -2.544541 10 C dxx
Vector 366 Occ=0.000000D+00 E= 4.095881D+00
MO Center= 9.4D-01, 1.4D-01, 1.6D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 9.394031 10 C s 242 -7.017798 9 C s
126 -6.941621 5 C s 213 6.424769 8 C s
227 -5.550766 8 C dxx 429 5.343833 19 H s
257 -3.542611 9 C dxy 439 -3.341789 20 H s
209 -3.314310 8 C s 259 2.913007 9 C dyy
Vector 367 Occ=0.000000D+00 E= 4.118882D+00
MO Center= -8.9D-01, 9.2D-01, 2.8D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.155620 7 C s 271 -4.836973 10 C s
419 4.099519 18 H s 14 3.818570 1 C s
213 -3.547037 8 C s 242 3.353036 9 C s
97 -3.238386 4 O s 201 -3.234151 7 C dyy
199 -3.145269 7 C dxy 180 -3.127934 7 C s
Vector 368 Occ=0.000000D+00 E= 4.124906D+00
MO Center= -2.8D+00, 6.9D-01, -1.7D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.903032 5 C s 419 -2.172813 18 H s
199 2.112056 7 C dxy 242 -2.090594 9 C s
272 2.092068 10 C px 450 -2.088841 21 H s
128 -1.972715 5 C py 273 -1.979177 10 C py
97 1.798448 4 O s 184 -1.753611 7 C s
Vector 369 Occ=0.000000D+00 E= 4.138037D+00
MO Center= -1.5D+00, 7.9D-01, -1.5D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -9.151951 10 C s 126 8.576111 5 C s
184 7.004730 7 C s 155 -6.266150 6 C s
213 -6.083836 8 C s 242 4.980901 9 C s
14 -2.858916 1 C s 188 2.808654 7 C s
127 2.739104 5 C px 419 2.679531 18 H s
Vector 370 Occ=0.000000D+00 E= 4.149447D+00
MO Center= 1.4D+00, 3.9D-01, 2.3D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.804332 7 C s 126 5.024442 5 C s
213 -4.608508 8 C s 257 -4.062490 9 C dxy
439 -3.686350 20 H s 180 -3.205301 7 C s
141 3.158048 5 C dxy 419 3.107333 18 H s
271 -3.016518 10 C s 286 -3.000233 10 C dxy
Vector 371 Occ=0.000000D+00 E= 4.155350D+00
MO Center= -2.4D+00, 4.7D-01, 1.6D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.251034 4 O s 242 -3.662310 9 C s
184 -3.298481 7 C s 155 2.503440 6 C s
419 -2.469292 18 H s 271 2.436383 10 C s
199 2.340514 7 C dxy 213 2.246331 8 C s
170 2.024651 6 C dxy 201 2.032156 7 C dyy
Vector 372 Occ=0.000000D+00 E= 4.172048D+00
MO Center= 1.7D+00, 8.0D-01, 3.3D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 5.335069 9 C s 409 4.998629 17 H s
213 -4.899124 8 C s 155 4.464046 6 C s
439 4.212958 20 H s 170 3.308391 6 C dxy
259 -3.295439 9 C dyy 209 3.094171 8 C s
127 -2.995415 5 C px 429 -2.919703 19 H s
Vector 373 Occ=0.000000D+00 E= 4.195178D+00
MO Center= 5.8D-01, 3.0D-01, 2.8D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 9.326639 6 C s 184 -8.022724 7 C s
213 6.946528 8 C s 242 -4.455067 9 C s
300 4.056060 11 C s 288 3.542077 10 C dyy
286 3.170986 10 C dxy 126 -3.025264 5 C s
214 -2.955388 8 C px 128 -2.811526 5 C py
Vector 374 Occ=0.000000D+00 E= 4.230028D+00
MO Center= 8.8D-01, 6.5D-01, 3.2D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 10.237503 6 C s 242 -9.477815 9 C s
184 -8.971747 7 C s 213 8.597497 8 C s
126 -6.624918 5 C s 151 -4.829730 6 C s
271 4.660487 10 C s 238 4.434299 9 C s
180 4.189009 7 C s 169 -3.723516 6 C dxx
Vector 375 Occ=0.000000D+00 E= 4.260695D+00
MO Center= 1.4D-01, -2.6D-01, 2.3D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 4.578772 8 C s 184 -3.944329 7 C s
170 -3.444038 6 C dxy 217 -3.415689 8 C s
199 -3.267182 7 C dxy 68 -2.941291 3 O s
159 2.748604 6 C s 271 -2.726732 10 C s
450 2.402719 21 H s 230 -2.200498 8 C dyy
Vector 376 Occ=0.000000D+00 E= 4.269725D+00
MO Center= 1.7D+00, 9.2D-01, 3.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.083082 5 C s 244 2.995104 9 C py
213 -2.980175 8 C s 184 -2.483097 7 C s
257 -2.416922 9 C dxy 215 2.173820 8 C py
156 2.120033 6 C px 273 -2.040213 10 C py
155 -1.993555 6 C s 243 1.928901 9 C px
Vector 377 Occ=0.000000D+00 E= 4.273854D+00
MO Center= -2.0D+00, 8.3D-02, 2.3D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 2.746351 10 C s 242 -2.403525 9 C s
39 2.103257 2 C s 409 1.928859 17 H s
68 -1.807666 3 O s 10 -1.741523 1 C s
217 -1.707483 8 C s 302 1.693502 11 C py
329 1.645082 12 O s 272 1.574052 10 C px
Vector 378 Occ=0.000000D+00 E= 4.301198D+00
MO Center= 1.2D+00, 3.5D-01, 2.7D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 4.351542 10 C s 156 3.966332 6 C px
126 -3.606348 5 C s 185 3.510516 7 C px
155 3.323173 6 C s 217 2.782443 8 C s
184 -2.757121 7 C s 128 2.665353 5 C py
122 2.644947 5 C s 329 -2.485507 12 O s
Vector 379 Occ=0.000000D+00 E= 4.339678D+00
MO Center= 1.5D+00, 6.3D-01, 3.0D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 4.901093 8 C py 126 4.267800 5 C s
185 -4.034824 7 C px 243 3.939097 9 C px
300 -3.915423 11 C s 140 3.879504 5 C dxx
159 3.669906 6 C s 288 -3.588088 10 C dyy
217 -3.507155 8 C s 304 -3.482921 11 C s
Vector 380 Occ=0.000000D+00 E= 4.403705D+00
MO Center= 5.7D-01, -4.3D-02, 3.4D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 5.629444 5 C py 156 4.883099 6 C px
215 -4.717554 8 C py 185 4.579393 7 C px
213 4.462193 8 C s 242 -4.134692 9 C s
244 -3.835241 9 C py 272 -3.754426 10 C px
273 3.744055 10 C py 243 -3.330888 9 C px
Vector 381 Occ=0.000000D+00 E= 4.410420D+00
MO Center= -2.1D-01, -4.3D-01, 3.6D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 4.697818 10 C px 128 -3.732376 5 C py
185 -3.470017 7 C px 215 3.291501 8 C py
243 3.277018 9 C px 156 -3.177836 6 C px
409 -2.635201 17 H s 180 -2.256411 7 C s
126 -2.167256 5 C s 244 2.084453 9 C py
Vector 382 Occ=0.000000D+00 E= 4.444342D+00
MO Center= 1.4D+00, 4.0D-01, 3.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.180775 5 C s 217 -6.008607 8 C s
429 -5.987113 19 H s 128 -5.894999 5 C py
272 5.555045 10 C px 227 5.430236 8 C dxx
439 4.490696 20 H s 159 4.380885 6 C s
257 3.789789 9 C dxy 243 3.414878 9 C px
Vector 383 Occ=0.000000D+00 E= 4.576620D+00
MO Center= 1.2D+00, -3.0D-01, 1.6D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
439 4.950746 20 H s 170 4.788070 6 C dxy
199 3.942483 7 C dxy 300 3.541538 11 C s
184 3.188677 7 C s 259 -2.991406 9 C dyy
419 -2.963618 18 H s 409 2.657442 17 H s
217 -2.628183 8 C s 242 -2.366814 9 C s
Vector 384 Occ=0.000000D+00 E= 4.628752D+00
MO Center= 1.4D+00, 4.9D-01, 3.0D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.798810 5 C s 271 -10.064567 10 C s
242 8.383950 9 C s 213 -7.644419 8 C s
143 -7.500705 5 C dyy 286 -7.192104 10 C dxy
155 -6.938009 6 C s 151 6.593163 6 C s
209 6.331120 8 C s 122 -6.108877 5 C s
Vector 385 Occ=0.000000D+00 E= 4.690114D+00
MO Center= -3.0D+00, 7.6D-01, -1.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.561158 1 C s 43 -4.712948 2 C s
39 2.077545 2 C s 6 1.863245 1 C s
44 1.716649 2 C px 36 1.624954 2 C px
10 -1.571125 1 C s 7 1.546194 1 C px
24 1.461873 1 C dxx 53 -1.438255 2 C dxx
Vector 386 Occ=0.000000D+00 E= 4.729544D+00
MO Center= 2.3D+00, 8.2D-01, 3.2D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -4.487026 10 C s 184 4.355322 7 C s
242 3.877416 9 C s 155 -2.894051 6 C s
286 -2.872891 10 C dxy 217 2.610751 8 C s
131 2.501754 5 C px 126 2.448069 5 C s
429 -2.429605 19 H s 300 -2.057532 11 C s
Vector 387 Occ=0.000000D+00 E= 4.787922D+00
MO Center= 1.2D+00, 7.2D-01, 3.6D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.449516 6 C s 242 -3.572259 9 C s
170 -3.218781 6 C dxy 409 -3.092645 17 H s
257 2.599193 9 C dxy 272 2.046017 10 C px
127 -1.955504 5 C px 439 1.945378 20 H s
126 1.772549 5 C s 160 -1.736897 6 C px
Vector 388 Occ=0.000000D+00 E= 4.996919D+00
MO Center= 1.4D+00, 1.6D-01, 2.4D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.223656 5 C s 101 -1.920037 4 O s
271 1.896489 10 C s 14 -1.881130 1 C s
122 -1.730800 5 C s 304 1.729509 11 C s
300 1.699027 11 C s 429 1.663558 19 H s
239 -1.649240 9 C px 277 1.643356 10 C py
Vector 389 Occ=0.000000D+00 E= 5.045529D+00
MO Center= -3.2D+00, 4.9D-01, -1.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 1.161031 5 C py 8 -0.961168 1 C py
272 -0.964667 10 C px 271 0.954102 10 C s
393 -0.859971 15 H py 9 -0.853641 1 C pz
389 -0.834100 15 H s 155 -0.751357 6 C s
384 -0.751978 14 H pz 390 0.684382 15 H s
Vector 390 Occ=0.000000D+00 E= 5.079749D+00
MO Center= -9.0D-01, -2.1D+00, 1.2D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
357 1.426029 13 O pz 353 -1.145222 13 O pz
217 1.077864 8 C s 361 -1.054897 13 O pz
126 -0.821395 5 C s 188 0.763823 7 C s
304 -0.709666 11 C s 14 -0.672295 1 C s
365 0.642098 13 O pz 273 0.631105 10 C py
Vector 391 Occ=0.000000D+00 E= 5.107860D+00
MO Center= -2.5D-01, 5.1D-01, -2.9D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.700048 2 C s 14 -1.511134 1 C s
286 -1.290435 10 C dxy 126 1.092016 5 C s
124 1.079126 5 C py 182 1.046923 7 C py
184 0.987653 7 C s 180 -0.940474 7 C s
228 -0.918583 8 C dxy 201 -0.903593 7 C dyy
Vector 392 Occ=0.000000D+00 E= 5.118192D+00
MO Center= -1.3D+00, 1.0D+00, -3.4D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.068601 1 C s 43 -2.009161 2 C s
126 -1.431436 5 C s 188 -1.174290 7 C s
131 -1.155508 5 C px 44 1.087554 2 C px
39 1.006804 2 C s 124 0.991779 5 C py
160 0.971152 6 C px 153 0.867416 6 C py
Vector 393 Occ=0.000000D+00 E= 5.121926D+00
MO Center= 3.1D-01, -1.6D+00, -3.6D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.677022 5 C s 217 1.587659 8 C s
304 -1.477863 11 C s 188 1.466580 7 C s
160 -1.315048 6 C px 248 -1.299370 9 C py
131 1.259761 5 C px 328 -1.189723 12 O pz
14 1.120017 1 C s 324 0.955801 12 O pz
Vector 394 Occ=0.000000D+00 E= 5.132430D+00
MO Center= 1.8D+00, 3.3D-01, 2.0D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 1.858123 6 C px 300 1.606769 11 C s
248 1.544137 9 C py 217 -1.506778 8 C s
151 -1.478346 6 C s 188 -1.485363 7 C s
155 1.406629 6 C s 180 1.350768 7 C s
169 -1.278644 6 C dxx 170 1.282957 6 C dxy
Vector 395 Occ=0.000000D+00 E= 5.143248D+00
MO Center= -1.1D+00, 1.2D+00, -6.0D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.015654 4 O s 127 0.967076 5 C px
156 -0.925947 6 C px 66 0.890470 3 O py
209 -0.887179 8 C s 67 0.876948 3 O pz
184 0.853502 7 C s 101 0.819654 4 O s
141 -0.810961 5 C dxy 155 -0.790087 6 C s
Vector 396 Occ=0.000000D+00 E= 5.242782D+00
MO Center= 1.4D+00, 8.1D-01, 3.6D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 4.818833 8 C dxx 201 -4.078593 7 C dyy
257 3.753107 9 C dxy 429 -3.653685 19 H s
419 3.584561 18 H s 273 3.238580 10 C py
180 -2.856605 7 C s 209 2.848865 8 C s
170 -2.799149 6 C dxy 199 -2.650662 7 C dxy
Vector 397 Occ=0.000000D+00 E= 5.257130D+00
MO Center= 5.1D-01, 6.1D-01, 3.4D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 4.066560 5 C py 272 -3.901420 10 C px
199 3.271352 7 C dxy 155 -3.201697 6 C s
227 -2.930641 8 C dxx 101 2.521604 4 O s
170 2.500187 6 C dxy 429 2.441762 19 H s
188 2.351129 7 C s 259 2.220851 9 C dyy
Vector 398 Occ=0.000000D+00 E= 5.340611D+00
MO Center= -4.2D-01, 8.1D-01, -4.5D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.456485 1 C s 217 3.072537 8 C s
101 2.841373 4 O s 43 -2.797507 2 C s
40 -2.394545 2 C px 159 -2.228483 6 C s
39 -2.014590 2 C s 44 1.970483 2 C px
141 1.805586 5 C dxy 228 1.653373 8 C dxy
Vector 399 Occ=0.000000D+00 E= 5.371221D+00
MO Center= -2.3D-01, 4.7D-01, -3.0D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.421848 1 C s 128 -3.407799 5 C py
43 -2.817786 2 C s 272 2.746899 10 C px
155 2.171325 6 C s 44 1.888655 2 C px
141 -1.738254 5 C dxy 271 -1.729854 10 C s
157 -1.706564 6 C py 228 -1.658730 8 C dxy
Vector 400 Occ=0.000000D+00 E= 5.431492D+00
MO Center= 8.2D-01, -1.7D+00, -1.9D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 3.595340 10 C dxy 273 -2.860207 10 C py
141 -2.720698 5 C dxy 124 -2.157529 5 C py
302 -1.867534 11 C py 358 -1.771488 13 O s
288 -1.678819 10 C dyy 127 1.549924 5 C px
128 -1.555009 5 C py 301 -1.530565 11 C px
Vector 401 Occ=0.000000D+00 E= 5.641369D+00
MO Center= -1.3D+00, 5.3D-01, 1.7D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
273 3.358570 10 C py 271 2.984459 10 C s
217 2.550931 8 C s 140 -2.495769 5 C dxx
170 -2.369951 6 C dxy 127 -2.353792 5 C px
300 2.271388 11 C s 39 2.236584 2 C s
128 2.209018 5 C py 43 -1.961920 2 C s
Vector 402 Occ=0.000000D+00 E= 5.773089D+00
MO Center= -6.5D-01, -2.0D+00, 1.3D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 3.541343 10 C s 126 -2.979462 5 C s
272 -2.334789 10 C px 285 -2.279065 10 C dxx
300 -1.903050 11 C s 362 1.832394 13 O s
329 -1.738545 12 O s 128 1.703328 5 C py
302 -1.659593 11 C py 143 1.630748 5 C dyy
Vector 403 Occ=0.000000D+00 E= 5.953250D+00
MO Center= -9.8D-01, 3.9D-01, 2.8D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.676301 6 C s 271 4.503310 10 C s
127 -4.197473 5 C px 242 -3.775224 9 C s
184 -3.071925 7 C s 126 -2.961379 5 C s
272 2.868007 10 C px 273 2.398413 10 C py
170 -2.250655 6 C dxy 213 2.066269 8 C s
Vector 404 Occ=0.000000D+00 E= 6.132509D+00
MO Center= -3.1D-01, -2.1D+00, 1.8D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 3.453186 10 C dxy 155 2.618932 6 C s
242 -2.025676 9 C s 257 1.932860 9 C dxy
143 1.868866 5 C dyy 298 -1.738841 11 C py
128 -1.620125 5 C py 126 -1.609634 5 C s
184 -1.577763 7 C s 272 1.478491 10 C px
Vector 405 Occ=0.000000D+00 E= 6.327414D+00
MO Center= -1.6D+00, 1.5D+00, -8.6D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 2.322479 2 C s 155 -2.304893 6 C s
39 -1.982796 2 C s 38 -1.970166 2 C pz
37 1.870655 2 C py 67 -1.572494 3 O pz
66 1.535352 3 O py 126 1.490872 5 C s
184 1.416151 7 C s 57 -1.388261 2 C dyz
Vector 406 Occ=0.000000D+00 E= 6.469548D+00
MO Center= 4.6D-01, -2.6D+00, -2.5D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 2.707087 9 C s 315 2.472592 11 C dxy
297 -2.177205 11 C px 285 1.913642 10 C dxx
298 1.839335 11 C py 317 -1.824480 11 C dyy
296 -1.605837 11 C s 238 -1.594857 9 C s
327 1.570076 12 O py 329 1.491011 12 O s
Vector 407 Occ=0.000000D+00 E= 6.823962D+00
MO Center= 6.1D-01, -2.7D+00, -3.7D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.295315 5 C s 339 -1.277874 12 O dxz
341 -1.004191 12 O dyz 368 -0.769419 13 O dxz
272 0.747136 10 C px 273 -0.737399 10 C py
345 0.639313 12 O dxz 155 -0.579050 6 C s
347 0.511197 12 O dyz 301 -0.443433 11 C px
Vector 408 Occ=0.000000D+00 E= 6.836761D+00
MO Center= -1.5D+00, 1.6D+00, -1.0D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
77 1.307847 3 O dxy 156 -1.305425 6 C px
78 1.124701 3 O dxz 97 1.037060 4 O s
128 -0.909746 5 C py 184 0.730276 7 C s
83 -0.694445 3 O dxy 126 -0.649790 5 C s
185 -0.638872 7 C px 143 -0.623671 5 C dyy
Vector 409 Occ=0.000000D+00 E= 6.901896D+00
MO Center= -1.5D+00, 1.6D+00, -1.1D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 1.406477 5 C px 101 1.287950 4 O s
97 1.197030 4 O s 155 -1.067062 6 C s
273 -1.022062 10 C py 39 -0.997669 2 C s
80 0.914415 3 O dyz 184 0.913603 7 C s
271 -0.864616 10 C s 76 -0.832483 3 O dxx
Vector 410 Occ=0.000000D+00 E= 6.915319D+00
MO Center= -5.5D-01, -2.3D+00, 1.0D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
370 1.530280 13 O dyz 217 1.290685 8 C s
272 -1.263798 10 C px 97 1.170509 4 O s
128 1.160636 5 C py 155 -1.152522 6 C s
242 1.003214 9 C s 376 -0.935617 13 O dyz
160 -0.777007 6 C px 159 -0.701224 6 C s
Vector 411 Occ=0.000000D+00 E= 6.947403D+00
MO Center= 8.7D-01, -2.7D+00, -4.7D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.514468 5 C s 301 -1.283137 11 C px
273 -1.243807 10 C py 358 -1.209754 13 O s
338 1.102212 12 O dxy 315 1.060311 11 C dxy
127 1.016090 5 C px 329 1.000418 12 O s
362 -0.950098 13 O s 271 -0.852282 10 C s
Vector 412 Occ=0.000000D+00 E= 7.019560D+00
MO Center= -1.3D+00, 5.7D-01, -4.6D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 1.759982 5 C py 155 -1.461254 6 C s
272 -1.377383 10 C px 271 1.301959 10 C s
141 -1.010234 5 C dxy 242 0.932796 9 C s
170 -0.816509 6 C dxy 107 0.790799 4 O dxz
273 0.778770 10 C py 79 0.644572 3 O dyy
Vector 413 Occ=0.000000D+00 E= 7.027514D+00
MO Center= -6.7D-01, -1.7D+00, -1.2D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 1.322075 13 O dxz 155 1.147509 6 C s
374 -0.941690 13 O dxz 170 0.844517 6 C dxy
271 -0.829528 10 C s 128 -0.779516 5 C py
43 0.668835 2 C s 286 -0.632511 10 C dxy
339 -0.598568 12 O dxz 141 0.550968 5 C dxy
Vector 414 Occ=0.000000D+00 E= 7.069877D+00
MO Center= -1.2D+00, 4.9D-01, 7.3D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.765333 4 O s 217 1.473254 8 C s
155 -1.341112 6 C s 109 1.319732 4 O dyz
122 -1.140790 5 C s 126 1.127487 5 C s
115 -0.996593 4 O dyz 140 -0.984384 5 C dxx
160 -0.846048 6 C px 143 -0.841393 5 C dyy
Vector 415 Occ=0.000000D+00 E= 7.122358D+00
MO Center= -9.2D-02, -1.5D+00, -2.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 1.063465 11 C dxy 126 0.873163 5 C s
341 -0.845065 12 O dyz 286 0.780862 10 C dxy
347 0.681802 12 O dyz 170 -0.661403 6 C dxy
339 0.645767 12 O dxz 43 -0.606589 2 C s
128 -0.559478 5 C py 287 0.520036 10 C dxz
Vector 416 Occ=0.000000D+00 E= 7.132326D+00
MO Center= -5.4D-01, -7.4D-01, -2.5D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 1.195095 10 C dxy 170 -1.038110 6 C dxy
257 0.849595 9 C dxy 341 0.829630 12 O dyz
143 0.742638 5 C dyy 199 -0.676427 7 C dxy
107 0.652228 4 O dxz 347 -0.623651 12 O dyz
409 -0.625954 17 H s 140 -0.582526 5 C dxx
Vector 417 Occ=0.000000D+00 E= 7.198591D+00
MO Center= -1.1D+00, 5.4D-02, 1.7D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 1.270320 5 C dxy 286 1.232159 10 C dxy
107 -1.137787 4 O dxz 106 -1.022687 4 O dxy
113 0.980578 4 O dxz 257 0.942998 9 C dxy
97 0.918908 4 O s 112 0.906806 4 O dxy
155 0.822438 6 C s 315 0.812110 11 C dxy
Vector 418 Occ=0.000000D+00 E= 7.280833D+00
MO Center= -4.1D-01, -2.0D+00, -9.9D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 4.614245 13 O s 329 -3.017224 12 O s
301 2.983782 11 C px 272 -2.144167 10 C px
126 -2.083912 5 C s 333 -1.552980 12 O s
68 1.493806 3 O s 302 -1.480819 11 C py
362 1.420476 13 O s 242 1.408672 9 C s
Vector 419 Occ=0.000000D+00 E= 7.295619D+00
MO Center= -1.4D+00, 1.0D+00, -7.7D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.413444 3 O s 39 2.016990 2 C s
42 1.975070 2 C pz 101 -1.929084 4 O s
41 -1.857057 2 C py 56 -1.436971 2 C dyy
58 -1.351455 2 C dzz 300 1.308888 11 C s
69 -1.239219 3 O px 71 1.196834 3 O pz
Vector 420 Occ=0.000000D+00 E= 7.329784D+00
MO Center= 1.3D-01, -1.6D+00, -4.9D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.672544 3 O s 329 2.383177 12 O s
317 -2.173988 11 C dyy 286 1.939860 10 C dxy
97 1.743330 4 O s 242 1.617748 9 C s
271 -1.394849 10 C s 155 -1.282961 6 C s
330 -1.272103 12 O px 257 1.212797 9 C dxy
Vector 421 Occ=0.000000D+00 E= 7.367605D+00
MO Center= -7.3D-01, -1.3D-01, -5.7D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.015598 3 O s 97 2.757543 4 O s
53 -1.919387 2 C dxx 10 -1.674439 1 C s
358 1.682699 13 O s 39 1.325191 2 C s
35 -1.301574 2 C s 86 -1.142933 3 O dyz
71 1.133096 3 O pz 70 -1.092145 3 O py
Vector 422 Occ=0.000000D+00 E= 7.390927D+00
MO Center= -1.1D-01, -2.0D+00, -2.3D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 4.385643 13 O s 329 3.863500 12 O s
314 -2.531401 11 C dxx 126 2.429649 5 C s
68 -2.069128 3 O s 242 2.007457 9 C s
296 -1.913268 11 C s 317 -1.776260 11 C dyy
331 1.717659 12 O py 273 -1.670214 10 C py
Vector 423 Occ=0.000000D+00 E= 7.468681D+00
MO Center= -1.1D+00, -4.6D-01, 1.6D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.038207 5 C s 14 -2.058768 1 C s
97 2.013559 4 O s 271 -1.840060 10 C s
155 -1.746711 6 C s 43 1.702856 2 C s
329 1.634961 12 O s 213 -1.565224 8 C s
304 1.475350 11 C s 35 -1.329149 2 C s
Vector 424 Occ=0.000000D+00 E= 7.493297D+00
MO Center= -9.2D-01, -1.0D+00, 1.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 2.176545 12 O s 217 1.966011 8 C s
300 1.835633 11 C s 159 -1.788548 6 C s
141 1.730970 5 C dxy 43 -1.692544 2 C s
126 1.668399 5 C s 14 1.550959 1 C s
304 1.501646 11 C s 314 -1.486272 11 C dxx
Vector 425 Occ=0.000000D+00 E= 7.582293D+00
MO Center= -1.0D+00, -5.8D-01, 2.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.926105 4 O s 155 -2.525598 6 C s
127 2.466791 5 C px 98 2.336926 4 O px
122 -1.985164 5 C s 242 1.594474 9 C s
271 -1.570061 10 C s 272 -1.432433 10 C px
140 -1.275153 5 C dxx 143 -1.267628 5 C dyy
Vector 426 Occ=0.000000D+00 E= 7.651080D+00
MO Center= -9.0D-01, -1.2D+00, 2.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
273 -2.375159 10 C py 97 2.255915 4 O s
127 2.070655 5 C px 358 2.020660 13 O s
98 1.873833 4 O px 449 -1.874946 21 H s
126 1.729798 5 C s 140 -1.713153 5 C dxx
122 -1.598019 5 C s 373 -1.420200 13 O dxy
Vector 427 Occ=0.000000D+00 E= 8.613557D+00
MO Center= 1.8D+00, 7.1D-01, 3.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 3.549681 8 C s 126 3.445149 5 C s
180 3.325710 7 C s 238 3.066526 9 C s
151 3.036661 6 C s 14 2.795428 1 C s
184 2.589103 7 C s 43 -2.466787 2 C s
267 2.476667 10 C s 242 2.092378 9 C s
Vector 428 Occ=0.000000D+00 E= 8.742649D+00
MO Center= 1.5D+00, 4.6D-01, 2.9D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 -3.754601 9 C s 151 3.695781 6 C s
267 -3.583354 10 C s 180 3.039173 7 C s
271 -2.690641 10 C s 184 2.628558 7 C s
155 2.465450 6 C s 242 -2.267460 9 C s
284 1.682582 10 C dzz 255 1.656642 9 C dzz
Vector 429 Occ=0.000000D+00 E= 8.752140D+00
MO Center= 1.2D+00, 5.1D-01, 3.2D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.102905 5 C s 122 3.651168 5 C s
209 -3.524231 8 C s 213 -3.089810 8 C s
267 2.988120 10 C s 151 2.458723 6 C s
140 -2.432335 5 C dxx 134 -2.036636 5 C dxx
139 -2.043884 5 C dzz 137 -2.007389 5 C dyy
Vector 430 Occ=0.000000D+00 E= 8.823687D+00
MO Center= -3.1D+00, 8.4D-01, -2.1D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.116716 1 C s 6 5.979660 1 C s
39 4.136244 2 C s 14 3.526949 1 C s
43 -3.341042 2 C s 18 -2.827428 1 C dxx
21 -2.825633 1 C dyy 23 -2.823923 1 C dzz
35 2.696147 2 C s 27 -2.185369 1 C dyy
Vector 431 Occ=0.000000D+00 E= 8.897997D+00
MO Center= -1.3D+00, -1.6D-02, -2.8D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.839009 2 C s 10 -4.660989 1 C s
300 -4.302759 11 C s 35 3.864633 2 C s
296 -3.369755 11 C s 50 -2.223439 2 C dyy
52 -2.226606 2 C dzz 56 -2.215831 2 C dyy
58 -2.223093 2 C dzz 47 -2.170036 2 C dxx
Vector 432 Occ=0.000000D+00 E= 8.905965D+00
MO Center= -5.3D-01, -8.4D-01, -1.8D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 6.591085 11 C s 39 5.935409 2 C s
296 4.402894 11 C s 10 -3.576725 1 C s
35 2.713267 2 C s 304 2.612603 11 C s
308 -2.389053 11 C dxx 311 -2.392028 11 C dyy
313 -2.381527 11 C dzz 314 -2.370650 11 C dxx
Vector 433 Occ=0.000000D+00 E= 8.977115D+00
MO Center= 1.5D+00, 6.9D-01, 3.4D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.811449 7 C s 271 5.348349 10 C s
155 -4.590921 6 C s 242 -4.192477 9 C s
188 -3.534013 7 C s 304 3.466086 11 C s
180 3.336185 7 C s 151 -2.721420 6 C s
267 2.676106 10 C s 300 -2.594402 11 C s
Vector 434 Occ=0.000000D+00 E= 8.994582D+00
MO Center= 1.6D+00, 4.9D-01, 2.9D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.122239 5 C s 213 5.634946 8 C s
155 -4.397845 6 C s 217 -4.324676 8 C s
159 3.648710 6 C s 242 -3.360032 9 C s
209 3.275984 8 C s 271 -2.681643 10 C s
122 2.525896 5 C s 140 -2.362003 5 C dxx
Vector 435 Occ=0.000000D+00 E= 9.105370D+00
MO Center= 1.5D+00, 3.7D-01, 2.8D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.153818 5 C s 271 -8.155569 10 C s
242 7.002243 9 C s 155 -6.599505 6 C s
213 -6.256728 8 C s 184 6.009410 7 C s
300 2.930890 11 C s 238 2.343796 9 C s
209 -2.149516 8 C s 217 2.071514 8 C s
Vector 436 Occ=0.000000D+00 E= 1.773342D+01
MO Center= -1.3D-01, -2.4D+00, -1.6D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
354 5.840557 13 O s 325 4.982098 12 O s
358 4.330436 13 O s 329 3.915636 12 O s
217 2.888426 8 C s 366 -2.479735 13 O dxx
369 -2.482050 13 O dyy 371 -2.491136 13 O dzz
337 -2.107858 12 O dxx 340 -2.112691 12 O dyy
Vector 437 Occ=0.000000D+00 E= 1.785742D+01
MO Center= -1.5D+00, 1.6D+00, -1.0D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 7.196365 3 O s 68 6.804717 3 O s
76 -3.149101 3 O dxx 79 -3.154031 3 O dyy
81 -3.154461 3 O dzz 82 -2.700849 3 O dxx
217 -2.711269 8 C s 85 -2.655198 3 O dyy
87 -2.650828 3 O dzz 72 -2.438777 3 O s
Vector 438 Occ=0.000000D+00 E= 1.798207D+01
MO Center= 1.0D-01, -2.3D+00, -2.1D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 6.103463 12 O s 325 5.431463 12 O s
358 -4.884073 13 O s 354 -4.364753 13 O s
126 2.843827 5 C s 337 -2.427416 12 O dxx
340 -2.435691 12 O dyy 342 -2.432393 12 O dzz
97 2.356960 4 O s 93 2.170721 4 O s
Vector 439 Occ=0.000000D+00 E= 1.801758D+01
MO Center= -1.1D+00, 8.0D-02, 3.3D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.577879 4 O s 93 6.763535 4 O s
108 -3.090420 4 O dyy 105 -3.067884 4 O dxx
110 -3.081833 4 O dzz 111 -2.894309 4 O dxx
116 -2.804374 4 O dzz 114 -2.789120 4 O dyy
127 2.390225 5 C px 68 -2.327900 3 O s
Vector 440 Occ=0.000000D+00 E= 3.482763D+01
MO Center= 1.8D+00, 6.3D-01, 3.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.076091 5 C s 242 3.272963 9 C s
14 3.233712 1 C s 209 3.228410 8 C s
184 3.156673 7 C s 151 2.859434 6 C s
238 2.710838 9 C s 180 2.687242 7 C s
43 -2.527166 2 C s 267 2.169080 10 C s
Vector 441 Occ=0.000000D+00 E= 3.535136D+01
MO Center= -3.1D+00, 8.0D-01, -1.6D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.639886 1 C s 6 5.633883 1 C s
14 4.440276 1 C s 43 -4.214609 2 C s
2 -4.153861 1 C s 39 3.953826 2 C s
18 -2.542583 1 C dxx 21 -2.531673 1 C dyy
23 -2.529825 1 C dzz 24 -2.485718 1 C dxx
Vector 442 Occ=0.000000D+00 E= 3.582687D+01
MO Center= 1.5D+00, 8.9D-02, 2.2D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 7.034343 11 C s 184 -5.780391 7 C s
242 4.320139 9 C s 271 -4.261083 10 C s
180 -3.993551 7 C s 176 3.116357 7 C s
296 2.828609 11 C s 43 2.706880 2 C s
292 -2.716063 11 C s 14 -2.553984 1 C s
Vector 443 Occ=0.000000D+00 E= 3.588870D+01
MO Center= -2.0D+00, 1.0D+00, -3.1D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.628580 2 C s 10 -5.931032 1 C s
35 4.228505 2 C s 31 -4.171639 2 C s
53 -3.370259 2 C dxx 56 -3.308434 2 C dyy
58 -3.243656 2 C dzz 50 -2.565273 2 C dyy
52 -2.566603 2 C dzz 47 -2.530221 2 C dxx
Vector 444 Occ=0.000000D+00 E= 3.596676D+01
MO Center= 1.7D+00, 9.7D-01, 3.8D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.152965 6 C s 213 -5.376573 8 C s
217 4.786311 8 C s 242 4.517206 9 C s
151 3.610026 6 C s 209 -3.261757 8 C s
147 -3.135462 6 C s 160 -2.805734 6 C px
172 -2.724073 6 C dyy 205 2.686631 8 C s
Vector 445 Occ=0.000000D+00 E= 3.614932D+01
MO Center= 1.3D+00, -4.7D-01, 1.1D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.739228 8 C s 304 -5.340486 11 C s
188 4.799118 7 C s 184 -4.125856 7 C s
267 -3.949953 10 C s 271 -3.882505 10 C s
300 -3.730784 11 C s 296 -3.549790 11 C s
209 3.158127 8 C s 159 3.041750 6 C s
Vector 446 Occ=0.000000D+00 E= 3.630437D+01
MO Center= 1.2D+00, -4.8D-01, 1.2D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 5.028017 10 C s 300 -4.635209 11 C s
238 4.524271 9 C s 126 -4.198053 5 C s
151 -3.429460 6 C s 234 -2.803142 9 C s
285 -2.380018 10 C dxx 127 -2.309198 5 C px
217 2.276648 8 C s 292 2.274071 11 C s
Vector 447 Occ=0.000000D+00 E= 3.639406D+01
MO Center= 7.2D-01, 2.6D-01, 2.7D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.865261 5 C s 122 3.704694 5 C s
242 -3.265817 9 C s 267 3.203157 10 C s
180 -3.108787 7 C s 118 -3.079447 5 C s
140 -2.991938 5 C dxx 217 -2.748285 8 C s
184 -2.610212 7 C s 300 -2.606680 11 C s
Vector 448 Occ=0.000000D+00 E= 3.686566D+01
MO Center= 9.4D-01, 4.0D-01, 3.0D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.027521 5 C s 271 -5.765363 10 C s
155 -4.453043 6 C s 122 4.086021 5 C s
242 3.931641 9 C s 300 3.627171 11 C s
118 -3.067579 5 C s 151 -2.969876 6 C s
209 -2.977117 8 C s 238 2.957600 9 C s
Vector 449 Occ=0.000000D+00 E= 6.723000D+01
MO Center= 1.2D-01, -2.4D+00, -2.9D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 4.686413 12 O s 325 3.917186 12 O s
354 3.391644 13 O s 358 3.286325 13 O s
321 -3.190522 12 O s 217 2.854878 8 C s
350 -2.708859 13 O s 159 -2.083199 6 C s
320 1.996978 12 O s 343 -1.827326 12 O dxx
Vector 450 Occ=0.000000D+00 E= 6.768690D+01
MO Center= -1.5D+00, 1.5D+00, -1.1D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.252729 3 O s 64 4.987104 3 O s
60 -4.207271 3 O s 217 -2.661889 8 C s
59 2.616758 3 O s 82 -2.524274 3 O dxx
85 -2.488661 3 O dyy 87 -2.487172 3 O dzz
72 -2.470299 3 O s 76 -2.291124 3 O dxx
Vector 451 Occ=0.000000D+00 E= 6.810657D+01
MO Center= -4.6D-02, -2.6D+00, -1.5D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 -6.038040 13 O s 329 5.914319 12 O s
354 -3.807834 13 O s 325 3.339766 12 O s
350 3.279961 13 O s 321 -2.919616 12 O s
126 2.693324 5 C s 272 2.275514 10 C px
377 2.059536 13 O dzz 349 -2.029211 13 O s
Vector 452 Occ=0.000000D+00 E= 6.898203D+01
MO Center= -1.2D+00, 3.4D-01, 4.7D-01, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.810133 4 O s 93 5.082678 4 O s
89 -4.476806 4 O s 127 3.174988 5 C px
217 -3.157382 8 C s 111 -3.052577 4 O dxx
116 -2.952043 4 O dzz 114 -2.922693 4 O dyy
88 2.742779 4 O s 108 -2.496370 4 O dyy
center of mass
--------------
x = 0.03154368 y = -0.04912955 z = -0.00774351
moments of inertia (a.u.)
------------------
1821.671254191400 268.462007913804 -217.327700043270
268.462007913804 2324.191578649302 -37.505231542497
-217.327700043270 -37.505231542497 3824.511066503015
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -47.000000 -47.000000 94.000000
1 1 0 0 -0.654793 -0.253099 -0.253099 -0.148595
1 0 1 0 1.576542 0.563981 0.563981 0.448580
1 0 0 1 0.857299 -0.013355 -0.013355 0.884009
2 2 0 0 -42.569060 -630.007477 -630.007477 1217.445894
2 1 1 0 3.107122 68.414256 68.414256 -133.721391
2 1 0 1 -0.348430 -57.291126 -57.291126 114.233821
2 0 2 0 -65.443059 -467.465580 -467.465580 869.488101
2 0 1 1 1.763159 -11.534465 -11.534465 24.832088
2 0 0 2 -58.125541 -71.777764 -71.777764 85.429987
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 21
No. of electrons : 94
Alpha electrons : 47
Beta electrons : 47
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: 457
number of shells: 191
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-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.
--- ---------- --------- --------- ---------
C 0.70 49 20.0 434
O 0.60 49 18.0 434
H 0.35 45 21.0 434
Grid pruning is: on
Number of quadrature shells: 997
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=pbe0 formula=C9H8O4 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -6.545250 1.435841 -0.284662 0.000099 0.000164 -0.000093
2 C -3.831284 2.056635 -0.742478 0.000069 -0.000156 0.000102
3 O -3.009650 3.511368 -2.247736 0.000001 0.000067 -0.000047
4 O -2.320026 0.656757 0.861651 -0.000101 0.000128 0.000036
5 C 0.298060 0.881144 0.672771 -0.000044 -0.000072 -0.000012
6 C 1.422223 3.207828 1.069718 0.000018 0.000073 0.000006
7 C 4.028603 3.407513 0.987174 -0.000009 0.000061 0.000004
8 C 5.499954 1.287435 0.510694 0.000038 -0.000054 0.000008
9 C 4.351155 -1.024327 0.125327 0.000123 0.000039 0.000056
10 C 1.729572 -1.281575 0.204632 0.000026 -0.000058 -0.000029
11 C 0.716224 -3.899214 -0.214051 0.000109 -0.000034 -0.000094
12 O 2.042482 -5.593416 -0.924740 -0.000064 0.000056 -0.000020
13 O -1.733602 -4.303192 0.274787 -0.000045 -0.000037 0.000100
14 H -6.993265 1.599134 1.719151 -0.000048 -0.000079 0.000007
15 H -6.912126 -0.515261 -0.847363 -0.000042 -0.000028 0.000057
16 H -7.723955 2.698531 -1.391347 0.000002 -0.000040 -0.000006
17 H 0.253263 4.845043 1.420877 -0.000017 -0.000011 -0.000023
18 H 4.907930 5.228866 1.295379 -0.000013 -0.000014 0.000004
19 H 7.538096 1.440589 0.444968 -0.000022 0.000006 0.000007
20 H 5.441584 -2.712203 -0.251330 -0.000070 -0.000019 -0.000015
21 H -2.509288 -2.735921 0.807225 -0.000010 0.000008 -0.000048
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.06 | 103.08 |
----------------------------------------
| WALL | 0.06 | 103.26 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 7 -648.17880700 -1.0D-06 0.00011 0.00003 0.00422 0.01483 5779.9
ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.49305 -0.00002
2 Stretch 1 14 1.08998 0.00001
3 Stretch 1 15 1.09196 0.00002
4 Stretch 1 16 1.08559 -0.00002
5 Stretch 2 3 1.19002 0.00007
6 Stretch 2 4 1.38163 -0.00011
7 Stretch 4 5 1.39410 0.00002
8 Stretch 5 6 1.38345 0.00005
9 Stretch 5 10 1.39463 0.00006
10 Stretch 6 7 1.38397 0.00001
11 Stretch 6 17 1.08064 -0.00000
12 Stretch 7 8 1.38869 0.00007
13 Stretch 7 18 1.08262 -0.00002
14 Stretch 8 9 1.38119 0.00001
15 Stretch 8 19 1.08214 -0.00002
16 Stretch 9 10 1.39458 0.00004
17 Stretch 9 20 1.08188 -0.00002
18 Stretch 10 11 1.50180 0.00002
19 Stretch 11 12 1.19907 -0.00007
20 Stretch 11 13 1.33912 0.00007
21 Stretch 13 21 0.96733 -0.00000
22 Bend 1 2 3 127.04129 -0.00003
23 Bend 1 2 4 109.82272 0.00002
24 Bend 2 1 14 110.46484 0.00004
25 Bend 2 1 15 109.56123 0.00002
26 Bend 2 1 16 109.25163 0.00001
27 Bend 2 4 5 119.04597 -0.00005
28 Bend 3 2 4 123.13485 0.00001
29 Bend 4 5 6 119.48804 -0.00003
30 Bend 4 5 10 118.85755 0.00003
31 Bend 5 6 7 119.45157 -0.00000
32 Bend 5 6 17 119.56938 -0.00001
33 Bend 5 10 9 117.74717 -0.00000
34 Bend 5 10 11 126.09742 -0.00000
35 Bend 6 5 10 121.58301 -0.00001
36 Bend 6 7 8 120.18591 0.00000
37 Bend 6 7 18 119.44304 -0.00000
38 Bend 7 6 17 120.97620 0.00001
39 Bend 7 8 9 119.70792 0.00000
40 Bend 7 8 19 120.27442 -0.00001
41 Bend 8 7 18 120.37103 0.00000
42 Bend 8 9 10 121.32233 0.00001
43 Bend 8 9 20 121.57907 0.00004
44 Bend 9 8 19 120.01751 0.00000
45 Bend 9 10 11 116.15445 0.00000
46 Bend 10 9 20 117.09859 -0.00004
47 Bend 10 11 12 121.79724 0.00001
48 Bend 10 11 13 117.67248 -0.00000
49 Bend 11 13 21 109.28058 -0.00000
50 Bend 12 11 13 120.52130 -0.00001
51 Bend 14 1 15 107.55211 -0.00005
52 Bend 14 1 16 110.55083 -0.00001
53 Bend 15 1 16 109.43396 -0.00001
54 Torsion 1 2 4 5 177.51524 -0.00002
55 Torsion 2 4 5 6 60.56440 0.00002
56 Torsion 2 4 5 10 -122.45888 0.00003
57 Torsion 3 2 1 14 -128.81527 -0.00002
58 Torsion 3 2 1 15 112.87712 0.00001
59 Torsion 3 2 1 16 -6.99791 0.00001
60 Torsion 3 2 4 5 -2.12077 -0.00002
61 Torsion 4 2 1 14 51.56659 -0.00001
62 Torsion 4 2 1 15 -66.74102 0.00002
63 Torsion 4 2 1 16 173.38396 0.00001
64 Torsion 4 5 6 7 177.28949 0.00000
65 Torsion 4 5 6 17 -3.31874 -0.00000
66 Torsion 4 5 10 9 -177.47007 0.00000
67 Torsion 4 5 10 11 2.15794 0.00000
68 Torsion 5 6 7 8 -0.02897 0.00000
69 Torsion 5 6 7 18 179.91922 0.00000
70 Torsion 5 10 9 8 0.36592 -0.00000
71 Torsion 5 10 9 20 -179.61042 0.00000
72 Torsion 5 10 11 12 170.21926 -0.00001
73 Torsion 5 10 11 13 -10.86532 -0.00002
74 Torsion 6 5 10 9 -0.55935 0.00001
75 Torsion 6 5 10 11 179.06867 0.00002
76 Torsion 6 7 8 9 -0.15845 0.00001
77 Torsion 6 7 8 19 179.98088 -0.00000
78 Torsion 7 6 5 10 0.39782 -0.00001
79 Torsion 7 8 9 10 -0.01593 -0.00001
80 Torsion 7 8 9 20 179.95934 -0.00001
81 Torsion 8 7 6 17 -179.41196 0.00000
82 Torsion 8 9 10 11 -179.29923 -0.00001
83 Torsion 9 8 7 18 179.89385 0.00001
84 Torsion 9 10 11 12 -10.14750 -0.00001
85 Torsion 9 10 11 13 168.76792 -0.00002
86 Torsion 10 5 6 17 179.78959 -0.00001
87 Torsion 10 9 8 19 179.84510 0.00000
88 Torsion 10 11 13 21 1.62524 0.00003
89 Torsion 11 10 9 20 0.72444 -0.00000
90 Torsion 12 11 13 21 -179.44482 0.00002
91 Torsion 17 6 7 18 0.53623 0.00000
92 Torsion 18 7 8 19 0.03318 -0.00000
93 Torsion 19 8 9 20 -0.17963 -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=pbe0 formula=C9H8O4 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 : 21
No. of electrons : 94
Alpha electrons : 47
Beta electrons : 47
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: 457
number of shells: 191
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-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.
--- ---------- --------- --------- ---------
C 0.70 49 20.0 434
O 0.60 49 18.0 434
H 0.35 45 21.0 434
Grid pruning is: on
Number of quadrature shells: 997
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 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.63622E-07
Largest S eigenvalue : 7.82462E-06
!! The overlap matrix has 5 vectors deemed linearly dependent with
eigenvalues:
4.64D-07 1.33D-06 3.51D-06 5.66D-06 7.82D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe0 formula=C9H8O4 charge=0 mult=1
Time after variat. SCF: 5786.7
Time prior to 1st pass: 5786.8
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.08 62083302
Stack Space remaining (MW): 62.26 62256188
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -648.1787655910 -1.43D+03 4.87D-05 2.29D-04 5846.3
d= 0,ls=0.0,diis 2 -648.1788071358 -4.15D-05 6.35D-06 4.26D-06 5905.9
d= 0,ls=0.0,diis 3 -648.1788077788 -6.43D-07 2.37D-06 1.44D-06 5965.3
Total DFT energy = -648.178807778755
One electron energy = -2430.744972544045
Coulomb energy = 1088.163395528809
Exchange-Corr. energy = -85.539834456374
Nuclear repulsion energy = 779.942603692856
Numeric. integr. density = 93.999994678364
Total iterative time = 178.6s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.930177D+01
MO Center= -1.2D+00, 3.5D-01, 4.6D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.552835 4 O s 89 0.464187 4 O s
97 0.040665 4 O s
Vector 2 Occ=2.000000D+00 E=-1.925367D+01
MO Center= -9.2D-01, -2.3D+00, 1.4D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
349 0.552776 13 O s 350 0.464451 13 O s
358 0.031759 13 O s
Vector 3 Occ=2.000000D+00 E=-1.923256D+01
MO Center= -1.6D+00, 1.9D+00, -1.2D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.552749 3 O s 60 0.464518 3 O s
68 0.034374 3 O s
Vector 4 Occ=2.000000D+00 E=-1.919337D+01
MO Center= 1.1D+00, -3.0D+00, -4.8D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
320 0.552751 12 O s 321 0.464529 12 O s
329 0.034676 12 O s
Vector 5 Occ=2.000000D+00 E=-1.039231D+01
MO Center= -2.0D+00, 1.1D+00, -3.9D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565175 2 C s 31 0.455137 2 C s
39 0.078518 2 C s
Vector 6 Occ=2.000000D+00 E=-1.036353D+01
MO Center= 3.8D-01, -2.1D+00, -1.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
291 0.565209 11 C s 292 0.455026 11 C s
300 0.054849 11 C s 296 0.026046 11 C s
Vector 7 Occ=2.000000D+00 E=-1.032509D+01
MO Center= 1.6D-01, 4.7D-01, 3.6D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.565221 5 C s 118 0.454649 5 C s
126 0.047181 5 C s 122 0.029973 5 C s
Vector 8 Occ=2.000000D+00 E=-1.026782D+01
MO Center= 9.2D-01, -6.8D-01, 1.1D-01, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 0.565025 10 C s 263 0.454574 10 C s
271 0.036966 10 C s 267 0.032201 10 C s
Vector 9 Occ=2.000000D+00 E=-1.026006D+01
MO Center= -3.5D+00, 7.6D-01, -1.5D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565091 1 C s 2 0.455008 1 C s
10 0.055587 1 C s 14 0.031780 1 C s
6 0.027886 1 C s 43 -0.027601 2 C s
Vector 10 Occ=2.000000D+00 E=-1.025745D+01
MO Center= 2.1D+00, 1.8D+00, 5.2D-01, r^2= 8.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.557014 7 C s 176 0.448377 7 C s
146 0.092616 6 C s 147 0.074587 6 C s
184 0.041141 7 C s 180 0.031116 7 C s
Vector 11 Occ=2.000000D+00 E=-1.025541D+01
MO Center= 7.9D-01, 1.7D+00, 5.6D-01, r^2= 7.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.557437 6 C s 147 0.448588 6 C s
175 -0.092595 7 C s 176 -0.074489 7 C s
151 0.034037 6 C s 155 0.033504 6 C s
Vector 12 Occ=2.000000D+00 E=-1.025221D+01
MO Center= 2.3D+00, -5.3D-01, 6.9D-02, r^2= 5.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 0.561467 9 C s 234 0.451857 9 C s
204 0.062779 8 C s 205 0.050597 8 C s
238 0.033217 9 C s 242 0.031481 9 C s
Vector 13 Occ=2.000000D+00 E=-1.024918D+01
MO Center= 2.9D+00, 6.7D-01, 2.7D-01, r^2= 5.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 0.561158 8 C s 205 0.451669 8 C s
233 -0.063000 9 C s 234 -0.050632 9 C s
213 0.039421 8 C s 209 0.032714 8 C s
Vector 14 Occ=2.000000D+00 E=-1.182879D+00
MO Center= -1.3D+00, 7.3D-01, -3.4D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.417987 4 O s 97 0.254928 4 O s
64 0.230786 3 O s 35 0.197117 2 C s
68 0.147752 3 O s 89 -0.139910 4 O s
122 0.093152 5 C s 88 -0.090609 4 O s
31 -0.086226 2 C s 39 0.085193 2 C s
Vector 15 Occ=2.000000D+00 E=-1.141398D+00
MO Center= -2.7D-01, -2.1D+00, -5.0D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
354 0.407165 13 O s 325 0.242549 12 O s
358 0.241656 13 O s 296 0.221927 11 C s
350 -0.136568 13 O s 329 0.128503 12 O s
292 -0.095592 11 C s 349 -0.088547 13 O s
321 -0.082412 12 O s 64 -0.081348 3 O s
Vector 16 Occ=2.000000D+00 E=-1.097950D+00
MO Center= -1.5D+00, 1.2D+00, -5.5D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.415826 3 O s 93 -0.298495 4 O s
68 0.248326 3 O s 97 -0.197806 4 O s
60 -0.141979 3 O s 35 0.125716 2 C s
89 0.099618 4 O s 38 -0.092736 2 C pz
59 -0.092202 3 O s 37 0.088157 2 C py
Vector 17 Occ=2.000000D+00 E=-1.055915D+00
MO Center= 3.2D-01, -2.5D+00, -2.0D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 0.408776 12 O s 354 -0.315619 13 O s
329 0.281713 12 O s 358 -0.193989 13 O s
321 -0.140355 12 O s 297 0.112160 11 C px
350 0.105625 13 O s 296 0.098236 11 C s
320 -0.091059 12 O s 293 0.089502 11 C px
Vector 18 Occ=2.000000D+00 E=-9.176446D-01
MO Center= 1.3D+00, 4.9D-01, 2.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.215085 10 C s 122 0.213426 5 C s
238 0.200413 9 C s 151 0.196613 6 C s
180 0.197370 7 C s 209 0.182961 8 C s
93 -0.080429 4 O s 263 -0.080448 10 C s
271 0.078217 10 C s 118 -0.077466 5 C s
Vector 19 Occ=2.000000D+00 E=-8.320341D-01
MO Center= -9.6D-01, 7.0D-01, 7.8D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.271036 1 C s 35 0.201380 2 C s
209 0.181012 8 C s 122 -0.167319 5 C s
180 0.149348 7 C s 94 -0.126199 4 O px
68 -0.106928 3 O s 64 -0.104206 3 O s
238 0.104607 9 C s 2 -0.098544 1 C s
Vector 20 Occ=2.000000D+00 E=-8.128029D-01
MO Center= 1.1D+00, 3.5D-01, 2.6D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.278445 10 C s 151 -0.246142 6 C s
180 -0.223635 7 C s 238 0.200446 9 C s
263 -0.102132 10 C s 124 -0.089003 5 C py
147 0.088785 6 C s 6 0.086949 1 C s
296 0.085702 11 C s 176 0.084761 7 C s
Vector 21 Occ=2.000000D+00 E=-7.857179D-01
MO Center= -2.8D-01, 6.7D-01, 1.1D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.268048 1 C s 209 -0.233285 8 C s
122 0.191168 5 C s 151 0.173307 6 C s
238 -0.157520 9 C s 93 -0.111538 4 O s
2 -0.099351 1 C s 36 -0.090884 2 C px
205 0.085555 8 C s 10 0.080362 1 C s
Vector 22 Occ=2.000000D+00 E=-6.974680D-01
MO Center= -3.6D-01, 3.6D-01, 1.7D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.188044 4 O px 209 0.184242 8 C s
6 0.157694 1 C s 98 0.145905 4 O px
35 -0.143196 2 C s 296 -0.126126 11 C s
90 0.125355 4 O px 151 -0.122618 6 C s
267 -0.118869 10 C s 122 0.116505 5 C s
Vector 23 Occ=2.000000D+00 E=-6.807300D-01
MO Center= 1.2D+00, 2.4D-01, 2.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.240640 7 C s 238 -0.218863 9 C s
296 0.185080 11 C s 151 -0.153291 6 C s
124 -0.118391 5 C py 211 0.113226 8 C py
267 0.109091 10 C s 354 -0.104945 13 O s
268 -0.097507 10 C px 419 0.088901 18 H s
Vector 24 Occ=2.000000D+00 E=-6.449424D-01
MO Center= -3.4D-01, -1.5D+00, 1.5D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
355 0.246521 13 O px 296 0.207571 11 C s
351 0.165086 13 O px 359 0.158391 13 O px
449 -0.155631 21 H s 297 -0.131091 11 C px
325 -0.130597 12 O s 448 -0.127038 21 H s
356 -0.115523 13 O py 329 -0.109244 12 O s
Vector 25 Occ=2.000000D+00 E=-6.246291D-01
MO Center= 5.9D-01, 2.7D-01, 2.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.175309 5 C s 238 -0.150172 9 C s
269 0.146706 10 C py 35 0.142832 2 C s
123 0.127627 5 C px 151 -0.122096 6 C s
439 -0.103498 20 H s 265 0.100035 10 C py
242 -0.098157 9 C s 409 -0.097254 17 H s
Vector 26 Occ=2.000000D+00 E=-5.734534D-01
MO Center= 9.3D-01, -6.6D-02, 1.6D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.151025 8 C s 429 0.124266 19 H s
298 0.122348 11 C py 238 -0.120954 9 C s
93 -0.115530 4 O s 152 -0.115711 6 C px
356 0.108640 13 O py 296 0.106641 11 C s
180 -0.105867 7 C s 269 -0.105947 10 C py
Vector 27 Occ=2.000000D+00 E=-5.452439D-01
MO Center= -1.9D+00, 9.8D-01, -3.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.225625 2 C s 68 -0.167613 3 O s
36 -0.162969 2 C px 65 -0.161052 3 O px
7 0.151170 1 C px 64 -0.143924 3 O s
14 -0.142462 1 C s 69 -0.121796 3 O px
44 -0.113396 2 C px 61 -0.110881 3 O px
Vector 28 Occ=2.000000D+00 E=-5.428765D-01
MO Center= -3.6D-01, 8.1D-01, -1.1D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.186542 3 O s 68 0.163689 3 O s
94 -0.139076 4 O px 35 -0.130285 2 C s
95 -0.128216 4 O py 67 -0.124487 3 O pz
99 -0.121182 4 O py 98 -0.114784 4 O px
66 0.109558 3 O py 97 0.109224 4 O s
Vector 29 Occ=2.000000D+00 E=-5.364530D-01
MO Center= -7.7D-01, 6.1D-01, 5.3D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.200056 4 O pz 100 0.183600 4 O pz
92 0.134811 4 O pz 37 0.115956 2 C py
14 -0.110934 1 C s 304 0.111283 11 C s
66 0.100211 3 O py 38 0.094749 2 C pz
272 0.092901 10 C px 188 -0.090467 7 C s
Vector 30 Occ=2.000000D+00 E=-5.117404D-01
MO Center= 9.7D-01, 7.6D-01, 1.6D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.160933 7 C py 210 0.143112 8 C px
419 0.130540 18 H s 296 -0.121179 11 C s
178 0.110825 7 C py 429 0.103167 19 H s
269 0.100458 10 C py 124 -0.099798 5 C py
206 0.099460 8 C px 66 0.095252 3 O py
Vector 31 Occ=2.000000D+00 E=-4.974771D-01
MO Center= -7.0D-01, 6.7D-01, -1.3D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.161290 3 O pz 37 0.131751 2 C py
71 0.118087 3 O pz 63 0.110136 3 O pz
181 -0.110364 7 C px 379 0.104029 14 H s
211 -0.102455 8 C py 68 -0.100399 3 O s
240 0.099730 9 C py 9 0.097071 1 C pz
Vector 32 Occ=2.000000D+00 E=-4.763620D-01
MO Center= 2.7D-02, -1.7D+00, -1.2D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
299 0.223811 11 C pz 357 0.190907 13 O pz
361 0.162468 13 O pz 295 0.144318 11 C pz
353 0.127155 13 O pz 328 0.123916 12 O pz
327 -0.115712 12 O py 303 0.114145 11 C pz
332 0.106707 12 O pz 270 0.099555 10 C pz
Vector 33 Occ=2.000000D+00 E=-4.719855D-01
MO Center= 9.1D-01, -1.5D-01, 1.1D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.155344 6 C py 409 0.138322 17 H s
439 -0.138470 20 H s 240 0.122088 9 C py
239 -0.112777 9 C px 408 0.107744 17 H s
149 0.106859 6 C py 267 0.104282 10 C s
438 -0.104002 20 H s 122 -0.100889 5 C s
Vector 34 Occ=2.000000D+00 E=-4.644508D-01
MO Center= 6.3D-01, -1.4D+00, -1.4D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 0.213447 12 O s 325 0.188286 12 O s
327 -0.184973 12 O py 297 -0.134119 11 C px
323 -0.130358 12 O py 331 -0.126487 12 O py
326 0.120694 12 O px 328 -0.114129 12 O pz
298 0.113047 11 C py 239 -0.099591 9 C px
Vector 35 Occ=2.000000D+00 E=-4.570868D-01
MO Center= -2.1D+00, 4.6D-01, -3.0D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.177551 1 C py 399 0.149043 16 H s
96 -0.137377 4 O pz 68 0.134026 3 O s
66 0.128349 3 O py 389 -0.125186 15 H s
4 0.122862 1 C py 67 -0.119240 3 O pz
14 0.114677 1 C s 100 -0.114988 4 O pz
Vector 36 Occ=2.000000D+00 E=-4.482378D-01
MO Center= -1.7D+00, 7.5D-01, -5.5D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
399 0.183913 16 H s 7 -0.163915 1 C px
94 -0.140938 4 O px 9 -0.139551 1 C pz
398 0.127783 16 H s 98 -0.127020 4 O px
210 0.118403 8 C px 123 0.117246 5 C px
3 -0.111962 1 C px 93 0.108269 4 O s
Vector 37 Occ=2.000000D+00 E=-4.340575D-01
MO Center= -1.4D+00, 5.8D-01, 8.1D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.183052 4 O py 99 0.179860 4 O py
128 -0.157118 5 C py 379 -0.152427 14 H s
9 -0.148128 1 C pz 389 0.148771 15 H s
8 -0.124226 1 C py 91 0.124196 4 O py
66 0.109730 3 O py 211 -0.108224 8 C py
Vector 38 Occ=2.000000D+00 E=-4.286335D-01
MO Center= 6.2D-01, -4.3D-01, 2.1D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
356 0.221337 13 O py 358 -0.164119 13 O s
360 0.164471 13 O py 352 0.151125 13 O py
354 -0.138098 13 O s 181 0.130775 7 C px
419 0.123295 18 H s 152 -0.121349 6 C px
449 0.120344 21 H s 182 0.109487 7 C py
Vector 39 Occ=2.000000D+00 E=-4.082798D-01
MO Center= 1.2D-01, 6.2D-01, -6.9D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.152599 3 O pz 183 -0.123721 7 C pz
71 0.119607 3 O pz 125 -0.118109 5 C pz
66 0.114957 3 O py 154 -0.114604 6 C pz
241 -0.112605 9 C pz 70 0.104199 3 O py
63 0.102826 3 O pz 37 0.099639 2 C py
Vector 40 Occ=2.000000D+00 E=-3.976035D-01
MO Center= 1.3D+00, 5.5D-01, 1.6D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.143580 7 C py 240 0.131783 9 C py
212 -0.116492 8 C pz 439 -0.115700 20 H s
211 -0.103495 8 C py 186 0.098040 7 C py
178 0.096979 7 C py 124 0.090268 5 C py
244 0.089295 9 C py 66 -0.088605 3 O py
Vector 41 Occ=2.000000D+00 E=-3.882085D-01
MO Center= 8.9D-01, -3.7D-02, 1.5D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
356 0.161957 13 O py 268 0.146761 10 C px
210 0.143278 8 C px 239 -0.142167 9 C px
360 0.126755 13 O py 429 0.121733 19 H s
352 0.110082 13 O py 152 0.109335 6 C px
96 -0.108390 4 O pz 181 -0.108221 7 C px
Vector 42 Occ=2.000000D+00 E=-3.633696D-01
MO Center= -1.2D-01, 2.6D-01, -2.1D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 0.224336 5 C py 95 -0.199598 4 O py
99 -0.198820 4 O py 100 -0.136235 4 O pz
91 -0.135394 4 O py 96 -0.135766 4 O pz
66 0.131178 3 O py 67 0.126740 3 O pz
356 -0.126046 13 O py 70 0.116486 3 O py
Vector 43 Occ=2.000000D+00 E=-3.393569D-01
MO Center= 6.5D-02, -2.2D+00, -9.2D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
357 0.305670 13 O pz 361 0.280237 13 O pz
328 -0.260834 12 O pz 332 -0.220538 12 O pz
353 0.203816 13 O pz 324 -0.173639 12 O pz
299 -0.079053 11 C pz 355 0.077701 13 O px
101 -0.073549 4 O s 356 -0.072208 13 O py
Vector 44 Occ=2.000000D+00 E=-3.297833D-01
MO Center= -1.6D+00, 1.4D+00, -7.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.358745 3 O px 69 0.322105 3 O px
61 0.242995 3 O px 14 0.217583 1 C s
43 -0.165766 2 C s 44 0.144963 2 C px
95 -0.126755 4 O py 99 -0.116770 4 O py
67 0.114360 3 O pz 71 0.106007 3 O pz
Vector 45 Occ=2.000000D+00 E=-3.005668D-01
MO Center= 8.9D-01, -2.3D+00, -2.8D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
326 0.290549 12 O px 330 0.258876 12 O px
327 0.241120 12 O py 331 0.220277 12 O py
322 0.197720 12 O px 323 0.163230 12 O py
304 -0.124337 11 C s 355 0.124901 13 O px
269 0.122307 10 C py 300 -0.110846 11 C s
Vector 46 Occ=2.000000D+00 E=-2.908805D-01
MO Center= 1.3D+00, -3.9D-02, 1.5D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
270 0.223091 10 C pz 183 -0.198898 7 C pz
274 0.172650 10 C pz 187 -0.161841 7 C pz
154 -0.142828 6 C pz 241 0.143437 9 C pz
266 0.139184 10 C pz 328 -0.129985 12 O pz
179 -0.125378 7 C pz 327 0.118562 12 O py
Vector 47 Occ=2.000000D+00 E=-2.856875D-01
MO Center= 1.3D+00, 5.6D-01, 3.0D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.221355 5 C pz 212 -0.218905 8 C pz
129 0.189038 5 C pz 216 -0.181467 8 C pz
154 0.170392 6 C pz 241 -0.163749 9 C pz
121 0.138454 5 C pz 158 0.139052 6 C pz
208 -0.137994 8 C pz 245 -0.128838 9 C pz
Vector 48 Occ=0.000000D+00 E=-6.089482D-02
MO Center= 1.1D+00, -2.4D-01, 1.4D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 0.449689 10 C pz 133 -0.340951 5 C pz
187 0.270334 7 C pz 191 0.261288 7 C pz
274 0.244043 10 C pz 131 -0.232891 5 C px
43 -0.225930 2 C s 249 -0.225160 9 C pz
303 0.209963 11 C pz 129 -0.201283 5 C pz
Vector 49 Occ=0.000000D+00 E=-3.545048D-02
MO Center= 3.0D-01, 8.1D-01, 6.7D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -0.671573 2 C s 14 0.618338 1 C s
162 0.457463 6 C pz 131 -0.355312 5 C px
133 -0.356955 5 C pz 217 -0.344067 8 C s
160 0.330133 6 C px 188 -0.312665 7 C s
41 0.280262 2 C py 249 0.281375 9 C pz
Vector 50 Occ=0.000000D+00 E=-1.636903D-02
MO Center= -9.6D-01, 9.4D-01, 4.6D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.072242 1 C s 381 -0.736582 14 H s
411 -0.710855 17 H s 217 0.524683 8 C s
131 0.494753 5 C px 44 0.405225 2 C px
160 -0.401641 6 C px 161 0.337779 6 C py
391 0.325735 15 H s 42 0.322439 2 C pz
Vector 51 Occ=0.000000D+00 E=-1.076986D-02
MO Center= -2.8D+00, 7.7D-01, 4.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.644582 1 C s 217 1.281858 8 C s
43 -1.233148 2 C s 381 -1.206749 14 H s
411 -1.139401 17 H s 391 -1.050871 15 H s
160 -0.925845 6 C px 401 -0.633046 16 H s
246 0.565674 9 C s 190 0.512374 7 C py
Vector 52 Occ=0.000000D+00 E= 1.375686D-03
MO Center= 2.3D+00, 2.1D+00, 5.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.080667 1 C s 43 -2.473385 2 C s
421 2.449360 18 H s 217 -2.248158 8 C s
190 -1.800116 7 C py 431 1.805675 19 H s
131 -1.492363 5 C px 188 -1.194311 7 C s
160 1.047696 6 C px 277 -0.954058 10 C py
Vector 53 Occ=0.000000D+00 E= 1.724626D-02
MO Center= 1.4D+00, 9.8D-01, 5.1D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
411 3.439006 17 H s 217 2.829296 8 C s
431 -2.685065 19 H s 161 -2.252491 6 C py
159 -2.219957 6 C s 218 1.924156 8 C px
441 -1.900690 20 H s 189 -1.845430 7 C px
248 -1.655882 9 C py 421 1.116452 18 H s
Vector 54 Occ=0.000000D+00 E= 2.556178D-02
MO Center= -2.3D+00, 6.9D-01, 3.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.157373 1 C s 43 -4.392046 2 C s
401 -2.762042 16 H s 451 1.890655 21 H s
411 1.845063 17 H s 131 -1.755733 5 C px
160 1.590785 6 C px 248 1.367045 9 C py
161 -1.256406 6 C py 421 -1.257691 18 H s
Vector 55 Occ=0.000000D+00 E= 3.260980D-02
MO Center= -1.9D+00, 4.8D-01, 1.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.940266 1 C s 43 -4.918420 2 C s
381 -3.159317 14 H s 44 2.448171 2 C px
431 -2.073674 19 H s 411 1.872461 17 H s
15 1.841223 1 C px 160 1.736118 6 C px
218 1.655193 8 C px 441 1.575426 20 H s
Vector 56 Occ=0.000000D+00 E= 3.363417D-02
MO Center= 2.6D-01, 8.4D-01, 2.2D-01, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
421 -4.388445 18 H s 14 4.092552 1 C s
190 3.365014 7 C py 43 -3.340969 2 C s
411 2.798110 17 H s 441 2.792550 20 H s
161 -2.192348 6 C py 248 2.185397 9 C py
401 1.504449 16 H s 277 -1.484640 10 C py
Vector 57 Occ=0.000000D+00 E= 4.355380D-02
MO Center= 4.9D-01, -5.4D-01, 9.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 1.582358 15 H s 401 -1.272370 16 H s
14 -1.168101 1 C s 431 0.920818 19 H s
451 -0.906777 21 H s 220 0.798107 8 C pz
133 -0.783679 5 C pz 191 -0.770707 7 C pz
190 0.705487 7 C py 421 -0.707280 18 H s
Vector 58 Occ=0.000000D+00 E= 4.662306D-02
MO Center= -4.0D-01, 3.3D-01, 2.6D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.798876 1 C s 43 -5.208991 2 C s
44 2.210459 2 C px 391 -2.128061 15 H s
188 -2.115440 7 C s 401 2.111886 16 H s
441 -2.026471 20 H s 421 1.836833 18 H s
411 -1.811168 17 H s 15 1.626677 1 C px
Vector 59 Occ=0.000000D+00 E= 5.075359D-02
MO Center= 3.8D-01, 9.0D-03, 1.1D-01, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.786764 1 C s 43 -7.743393 2 C s
218 -4.340802 8 C px 431 4.274879 19 H s
441 -4.134106 20 H s 217 4.055321 8 C s
44 3.866323 2 C px 159 -3.875109 6 C s
247 3.149473 9 C px 15 2.973297 1 C px
Vector 60 Occ=0.000000D+00 E= 5.760809D-02
MO Center= 2.1D-01, 7.2D-01, -4.0D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.594754 1 C s 44 4.162966 2 C px
217 -3.445217 8 C s 160 2.819702 6 C px
431 -2.819158 19 H s 441 2.735797 20 H s
421 2.709205 18 H s 159 2.611115 6 C s
190 -2.580918 7 C py 218 2.374261 8 C px
Vector 61 Occ=0.000000D+00 E= 6.256522D-02
MO Center= -5.7D-01, 1.4D-01, 7.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 4.270844 5 C px 451 2.724496 21 H s
391 -2.709760 15 H s 14 2.456518 1 C s
411 -2.072831 17 H s 401 2.048559 16 H s
101 1.809415 4 O s 160 -1.564342 6 C px
161 1.552899 6 C py 132 -1.293910 5 C py
Vector 62 Occ=0.000000D+00 E= 7.124508D-02
MO Center= -8.0D-03, 8.4D-01, -6.6D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
411 3.216343 17 H s 160 2.788673 6 C px
421 -2.727121 18 H s 431 2.263573 19 H s
188 -2.196482 7 C s 304 1.816181 11 C s
381 -1.675446 14 H s 190 1.653528 7 C py
247 1.552787 9 C px 159 -1.500850 6 C s
Vector 63 Occ=0.000000D+00 E= 8.035987D-02
MO Center= -6.4D-01, -7.3D-01, 5.3D-02, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.676163 2 C s 14 -7.247793 1 C s
131 4.905291 5 C px 217 4.633480 8 C s
441 -4.413933 20 H s 160 -3.846709 6 C px
188 3.587584 7 C s 248 -3.182718 9 C py
15 -3.117435 1 C px 159 -3.091823 6 C s
Vector 64 Occ=0.000000D+00 E= 8.413406D-02
MO Center= 4.1D-01, 1.8D-01, -1.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 3.157214 10 C pz 133 -2.520780 5 C pz
14 -2.035009 1 C s 304 -1.846029 11 C s
411 1.825398 17 H s 307 -1.780028 11 C pz
131 -1.760252 5 C px 249 -1.651908 9 C pz
188 1.621533 7 C s 217 -1.593620 8 C s
Vector 65 Occ=0.000000D+00 E= 9.300191D-02
MO Center= -1.8D+00, 4.4D-01, 2.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 6.186896 7 C s 217 5.500648 8 C s
304 -4.916758 11 C s 17 3.657924 1 C pz
381 -3.548359 14 H s 160 -3.524467 6 C px
44 -3.384174 2 C px 130 -2.977565 5 C s
277 -2.740755 10 C py 189 -2.205993 7 C px
Vector 66 Occ=0.000000D+00 E= 9.443393D-02
MO Center= -7.7D-01, 7.7D-01, -4.8D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.762922 1 C s 44 3.611577 2 C px
131 2.953169 5 C px 421 2.449688 18 H s
190 -2.357324 7 C py 46 2.310687 2 C pz
278 -2.199035 10 C pz 133 2.145085 5 C pz
16 2.045931 1 C py 381 -2.030624 14 H s
Vector 67 Occ=0.000000D+00 E= 1.006843D-01
MO Center= -1.3D+00, 1.0D-01, -3.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.376358 2 C s 304 15.252448 11 C s
188 -10.815524 7 C s 14 -9.932076 1 C s
159 -6.877079 6 C s 277 6.604026 10 C py
219 6.459790 8 C py 247 5.356043 9 C px
190 5.193105 7 C py 15 -4.784562 1 C px
Vector 68 Occ=0.000000D+00 E= 1.046953D-01
MO Center= 1.6D+00, 1.1D+00, 3.0D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 8.974657 8 C s 131 6.178004 5 C px
190 5.511491 7 C py 159 -4.784517 6 C s
160 -4.360725 6 C px 14 4.031018 1 C s
421 -3.872219 18 H s 304 3.600377 11 C s
219 3.575190 8 C py 44 3.276161 2 C px
Vector 69 Occ=0.000000D+00 E= 1.079760D-01
MO Center= -4.5D-01, 7.7D-01, 3.4D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.833913 6 C s 217 -10.756470 8 C s
189 6.617574 7 C px 131 -5.224785 5 C px
161 4.952506 6 C py 275 4.856290 10 C s
130 4.623057 5 C s 411 -4.500736 17 H s
190 -4.336346 7 C py 43 3.909655 2 C s
Vector 70 Occ=0.000000D+00 E= 1.164051D-01
MO Center= -3.0D-01, 6.1D-01, 2.7D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.767290 1 C s 217 17.128934 8 C s
188 14.041250 7 C s 304 -12.965692 11 C s
43 -12.578012 2 C s 160 -9.854099 6 C px
130 -6.218141 5 C s 44 5.945977 2 C px
132 -5.681947 5 C py 159 -5.392239 6 C s
Vector 71 Occ=0.000000D+00 E= 1.226578D-01
MO Center= 7.9D-01, 3.2D-01, 3.5D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 7.552993 7 C s 304 -6.869573 11 C s
160 -5.419115 6 C px 411 -4.679301 17 H s
246 -3.891227 9 C s 218 -3.676474 8 C px
130 -3.612976 5 C s 43 3.552104 2 C s
219 -3.503739 8 C py 431 3.212495 19 H s
Vector 72 Occ=0.000000D+00 E= 1.241111D-01
MO Center= 1.7D+00, -7.3D-02, 3.6D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 14.822780 7 C s 304 -14.881585 11 C s
218 10.622382 8 C px 159 10.010614 6 C s
431 -8.519785 19 H s 219 -8.368728 8 C py
43 8.141121 2 C s 14 -7.463891 1 C s
247 -7.333977 9 C px 246 -5.863794 9 C s
Vector 73 Occ=0.000000D+00 E= 1.290429D-01
MO Center= 8.7D-01, 7.0D-01, 2.7D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.084557 8 C s 411 5.972787 17 H s
161 -4.735817 6 C py 431 -4.212880 19 H s
218 3.963408 8 C px 159 -3.329720 6 C s
44 -3.107604 2 C px 248 -3.117348 9 C py
189 -3.005425 7 C px 391 -2.548158 15 H s
Vector 74 Occ=0.000000D+00 E= 1.316319D-01
MO Center= 1.9D+00, 1.2D+00, 4.2D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 11.297279 11 C s 190 10.946508 7 C py
188 -9.953395 7 C s 421 -9.597897 18 H s
43 -7.005393 2 C s 159 -6.544556 6 C s
248 6.227403 9 C py 219 5.574354 8 C py
277 4.685692 10 C py 441 4.655178 20 H s
Vector 75 Occ=0.000000D+00 E= 1.365004D-01
MO Center= 4.7D-01, -5.6D-02, 4.7D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 7.296935 8 C s 14 -5.397613 1 C s
441 -4.879260 20 H s 44 -4.544935 2 C px
189 -4.555488 7 C px 248 -4.211158 9 C py
451 -4.206511 21 H s 131 -3.580637 5 C px
246 3.271078 9 C s 160 -3.253402 6 C px
Vector 76 Occ=0.000000D+00 E= 1.396237D-01
MO Center= -1.3D-01, 4.9D-01, 2.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.988431 8 C s 159 -3.985497 6 C s
160 -3.173540 6 C px 401 -2.852800 16 H s
17 -2.656532 1 C pz 451 2.610396 21 H s
189 -2.584760 7 C px 381 2.597305 14 H s
190 2.162664 7 C py 14 -2.147589 1 C s
Vector 77 Occ=0.000000D+00 E= 1.415518D-01
MO Center= -1.1D+00, 6.9D-01, 2.9D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 21.837925 1 C s 43 -14.841063 2 C s
188 -10.529833 7 C s 160 8.557185 6 C px
217 -6.361749 8 C s 44 6.240455 2 C px
304 4.790683 11 C s 130 4.635361 5 C s
411 4.480101 17 H s 401 -4.322459 16 H s
Vector 78 Occ=0.000000D+00 E= 1.466524D-01
MO Center= 2.4D-01, -5.4D-01, 1.4D-04, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 14.919308 8 C s 159 -9.183008 6 C s
14 -7.984518 1 C s 189 -7.351451 7 C px
160 -6.913050 6 C px 190 5.483326 7 C py
304 4.307799 11 C s 391 4.306319 15 H s
219 3.897725 8 C py 246 3.372250 9 C s
Vector 79 Occ=0.000000D+00 E= 1.513439D-01
MO Center= -1.0D+00, 1.3D+00, -8.8D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.788317 1 C s 44 8.914527 2 C px
43 -6.865889 2 C s 217 -6.559366 8 C s
160 5.631057 6 C px 133 4.409247 5 C pz
401 4.060849 16 H s 15 4.036694 1 C px
162 -3.898813 6 C pz 451 -3.669582 21 H s
Vector 80 Occ=0.000000D+00 E= 1.525741D-01
MO Center= 5.6D-01, -1.1D-01, 2.0D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 7.957359 20 H s 247 -7.132520 9 C px
219 -6.306483 8 C py 217 -6.116123 8 C s
248 6.130128 9 C py 14 -5.829716 1 C s
44 -5.648254 2 C px 189 5.413497 7 C px
305 -4.899002 11 C px 131 -4.783017 5 C px
Vector 81 Occ=0.000000D+00 E= 1.601903D-01
MO Center= -6.5D-01, 2.0D-01, 3.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.535619 1 C s 43 -16.569706 2 C s
217 -8.331580 8 C s 44 7.224810 2 C px
160 6.843601 6 C px 188 -5.791778 7 C s
132 4.842545 5 C py 248 4.637969 9 C py
381 -4.220741 14 H s 15 4.121576 1 C px
Vector 82 Occ=0.000000D+00 E= 1.647408D-01
MO Center= 6.9D-01, -7.9D-01, -1.9D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.062472 2 C s 14 -13.513748 1 C s
188 8.298917 7 C s 304 -7.591085 11 C s
217 6.443267 8 C s 130 -6.367928 5 C s
218 6.268854 8 C px 431 -5.707836 19 H s
246 -5.308322 9 C s 305 5.264570 11 C px
Vector 83 Occ=0.000000D+00 E= 1.709705D-01
MO Center= -5.5D-01, 6.7D-01, 1.7D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 9.737793 8 C s 219 8.087664 8 C py
188 -7.390976 7 C s 189 -7.129054 7 C px
159 -7.078827 6 C s 304 4.551926 11 C s
391 4.545015 15 H s 246 4.276388 9 C s
421 4.192665 18 H s 161 4.021840 6 C py
Vector 84 Occ=0.000000D+00 E= 1.728731D-01
MO Center= -5.0D-01, 2.6D-01, 6.0D-02, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 26.997804 8 C s 159 -19.808442 6 C s
160 -13.517451 6 C px 189 -11.249238 7 C px
190 10.261574 7 C py 275 -9.593548 10 C s
131 9.142769 5 C px 218 -9.058548 8 C px
130 -8.610567 5 C s 441 -8.605981 20 H s
Vector 85 Occ=0.000000D+00 E= 1.842569D-01
MO Center= -2.3D-01, 2.8D-01, 2.2D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 15.925689 1 C s 217 -13.078082 8 C s
188 -12.681462 7 C s 43 -9.974323 2 C s
161 8.058518 6 C py 44 7.873395 2 C px
159 7.586711 6 C s 218 6.992038 8 C px
411 -6.684060 17 H s 160 5.802086 6 C px
Vector 86 Occ=0.000000D+00 E= 1.874034D-01
MO Center= -2.1D-03, 4.6D-01, -1.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 34.316201 1 C s 43 -29.403065 2 C s
44 14.750391 2 C px 217 11.056055 8 C s
15 8.876221 1 C px 160 -7.339100 6 C px
159 -7.067915 6 C s 304 -5.874133 11 C s
218 -4.635532 8 C px 131 4.586765 5 C px
Vector 87 Occ=0.000000D+00 E= 1.910530D-01
MO Center= 8.7D-01, 4.9D-01, 2.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 24.478168 8 C s 159 -18.060067 6 C s
189 -15.554309 7 C px 304 9.399929 11 C s
275 -8.325899 10 C s 219 8.198313 8 C py
43 -7.396942 2 C s 190 7.295328 7 C py
131 -6.730014 5 C px 161 -6.326936 6 C py
Vector 88 Occ=0.000000D+00 E= 1.943197D-01
MO Center= 7.4D-01, 5.9D-01, 2.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.105532 1 C s 44 14.533318 2 C px
131 11.665996 5 C px 277 -7.494845 10 C py
130 -5.997631 5 C s 246 -5.047646 9 C s
43 -4.938804 2 C s 15 4.057417 1 C px
133 3.811226 5 C pz 247 3.232831 9 C px
Vector 89 Occ=0.000000D+00 E= 1.977293D-01
MO Center= 1.7D-01, 1.3D-01, 2.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -24.191759 2 C s 14 23.305655 1 C s
217 17.536565 8 C s 159 -9.985535 6 C s
131 -9.406485 5 C px 189 -9.063927 7 C px
44 8.487779 2 C px 304 -7.004202 11 C s
132 -4.955516 5 C py 247 -4.695929 9 C px
Vector 90 Occ=0.000000D+00 E= 2.016519D-01
MO Center= -2.7D-01, 9.8D-03, 4.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 -23.951545 11 C s 188 23.139074 7 C s
14 20.880106 1 C s 43 -20.246870 2 C s
277 -12.632701 10 C py 276 -11.190386 10 C px
246 -10.976265 9 C s 219 -10.547826 8 C py
130 -7.963394 5 C s 160 -7.307382 6 C px
Vector 91 Occ=0.000000D+00 E= 2.059645D-01
MO Center= 5.1D-01, 3.9D-01, 3.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -26.459824 8 C s 14 25.797685 1 C s
43 -25.552047 2 C s 159 17.139586 6 C s
188 -16.466076 7 C s 189 13.753468 7 C px
130 13.307818 5 C s 160 12.801849 6 C px
161 10.253447 6 C py 304 9.281278 11 C s
Vector 92 Occ=0.000000D+00 E= 2.143009D-01
MO Center= -1.0D+00, 6.2D-02, 1.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 28.372119 8 C s 159 -17.993056 6 C s
43 -15.814979 2 C s 14 14.178302 1 C s
189 -12.779200 7 C px 160 -11.344639 6 C px
130 -8.844675 5 C s 188 7.596804 7 C s
275 -7.116944 10 C s 161 -6.620265 6 C py
Vector 93 Occ=0.000000D+00 E= 2.166223D-01
MO Center= 4.1D-01, 2.7D-01, 6.3D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 25.961980 1 C s 44 17.085720 2 C px
278 -10.721954 10 C pz 133 9.771699 5 C pz
43 -9.572146 2 C s 217 -8.816919 8 C s
131 8.559106 5 C px 160 7.967141 6 C px
132 -6.322788 5 C py 15 6.132249 1 C px
Vector 94 Occ=0.000000D+00 E= 2.274977D-01
MO Center= -3.6D-01, 8.6D-01, -1.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 39.248602 8 C s 160 -24.796293 6 C px
188 19.731103 7 C s 159 -18.658595 6 C s
43 -15.656306 2 C s 189 -14.013824 7 C px
130 -11.999822 5 C s 276 -10.696253 10 C px
304 -9.711871 11 C s 161 -8.610045 6 C py
Vector 95 Occ=0.000000D+00 E= 2.410992D-01
MO Center= 3.5D-01, -4.8D-01, 8.0D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 8.304065 5 C px 133 5.148311 5 C pz
304 5.134080 11 C s 160 -4.313841 6 C px
43 4.267221 2 C s 277 4.092140 10 C py
189 4.021561 7 C px 305 3.982634 11 C px
190 3.908272 7 C py 247 3.890464 9 C px
Vector 96 Occ=0.000000D+00 E= 2.427743D-01
MO Center= -6.5D-01, 7.4D-01, 2.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 46.016860 8 C s 159 -29.627277 6 C s
160 -24.179679 6 C px 189 -19.248093 7 C px
130 -15.187416 5 C s 131 14.219037 5 C px
190 14.091636 7 C py 275 -12.046168 10 C s
14 10.267998 1 C s 188 10.001985 7 C s
Vector 97 Occ=0.000000D+00 E= 2.497635D-01
MO Center= 8.0D-01, 2.6D-01, -1.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -34.041519 8 C s 159 33.331543 6 C s
304 -29.805451 11 C s 188 29.613261 7 C s
14 -24.389798 1 C s 219 -23.545075 8 C py
43 20.032401 2 C s 189 18.994311 7 C px
246 -16.588892 9 C s 190 -15.869537 7 C py
Vector 98 Occ=0.000000D+00 E= 2.535183D-01
MO Center= 1.3D+00, 1.7D-01, 2.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 36.075838 8 C s 159 -30.271160 6 C s
189 -21.500134 7 C px 219 17.182440 8 C py
304 15.908491 11 C s 190 14.591747 7 C py
275 -12.663927 10 C s 131 11.719067 5 C px
161 -10.858540 6 C py 188 -10.278851 7 C s
Vector 99 Occ=0.000000D+00 E= 2.602371D-01
MO Center= 5.2D-01, 8.6D-03, 1.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 -44.522886 11 C s 188 42.901248 7 C s
219 -18.967301 8 C py 247 -16.880444 9 C px
277 -15.945222 10 C py 159 15.772690 6 C s
14 13.877550 1 C s 246 -12.580602 9 C s
248 -10.928919 9 C py 306 -9.991189 11 C py
Vector 100 Occ=0.000000D+00 E= 2.664040D-01
MO Center= 2.7D-01, -2.5D-01, -1.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 48.402211 7 C s 304 -42.307926 11 C s
217 35.670641 8 C s 160 -20.558371 6 C px
130 -16.947195 5 C s 132 -14.582378 5 C py
276 -14.554994 10 C px 248 -14.398971 9 C py
277 -13.665980 10 C py 247 -13.510175 9 C px
Vector 101 Occ=0.000000D+00 E= 2.732311D-01
MO Center= -1.2D+00, 2.1D-01, -1.9D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 28.141429 8 C s 188 23.312215 7 C s
160 -17.139124 6 C px 130 -15.500182 5 C s
159 -14.202805 6 C s 131 14.038771 5 C px
304 -13.475891 11 C s 43 11.793297 2 C s
189 -9.942089 7 C px 14 -9.521057 1 C s
Vector 102 Occ=0.000000D+00 E= 2.833231D-01
MO Center= 7.4D-01, 1.4D+00, 4.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 17.716707 7 C s 304 -17.240847 11 C s
131 11.729217 5 C px 160 -11.674324 6 C px
43 11.299559 2 C s 190 -11.062743 7 C py
130 -10.655951 5 C s 217 9.094339 8 C s
421 8.841817 18 H s 246 -8.059322 9 C s
Vector 103 Occ=0.000000D+00 E= 2.892109D-01
MO Center= 5.1D-01, -6.5D-01, 3.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 14.701013 7 C s 160 -13.318196 6 C px
131 11.810658 5 C px 217 10.256883 8 C s
304 -9.748104 11 C s 130 -9.287064 5 C s
246 -7.741785 9 C s 247 -7.728300 9 C px
441 6.678377 20 H s 14 -6.552371 1 C s
Vector 104 Occ=0.000000D+00 E= 2.916007D-01
MO Center= -6.0D-01, -3.6D-01, -7.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.659517 2 C s 14 -12.689254 1 C s
39 6.304853 2 C s 44 -5.192987 2 C px
72 -4.351530 3 O s 101 -4.197188 4 O s
15 -3.999305 1 C px 277 3.347883 10 C py
304 2.475265 11 C s 248 -2.432011 9 C py
Vector 105 Occ=0.000000D+00 E= 3.018720D-01
MO Center= -7.4D-01, 1.8D-01, -3.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 7.789517 8 C s 159 -6.633297 6 C s
218 -6.399414 8 C px 160 -6.264945 6 C px
131 6.009421 5 C px 247 4.861735 9 C px
43 4.336916 2 C s 219 4.151088 8 C py
248 -3.908297 9 C py 275 -3.659910 10 C s
Vector 106 Occ=0.000000D+00 E= 3.084412D-01
MO Center= -4.0D-01, -1.3D+00, 2.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 26.200185 1 C s 159 -15.833968 6 C s
43 -15.668696 2 C s 217 13.588703 8 C s
188 -11.747371 7 C s 44 11.379171 2 C px
190 9.715797 7 C py 219 8.646171 8 C py
247 8.373180 9 C px 304 8.142964 11 C s
Vector 107 Occ=0.000000D+00 E= 3.110731D-01
MO Center= 4.5D-01, -2.0D-01, 2.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 43.579395 8 C s 159 -29.444738 6 C s
189 -21.356818 7 C px 160 -17.459716 6 C px
161 -14.466241 6 C py 190 13.303085 7 C py
275 -13.063581 10 C s 219 10.508950 8 C py
130 -10.391480 5 C s 248 -9.900865 9 C py
Vector 108 Occ=0.000000D+00 E= 3.127733D-01
MO Center= 3.1D-01, -1.8D+00, -4.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.221600 1 C s 306 -5.263697 11 C py
304 -5.014590 11 C s 218 4.834405 8 C px
190 -4.688932 7 C py 248 -3.599055 9 C py
132 -3.528355 5 C py 188 3.537620 7 C s
160 3.310458 6 C px 450 -3.154233 21 H s
Vector 109 Occ=0.000000D+00 E= 3.174093D-01
MO Center= -8.3D-01, 4.8D-01, -5.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 23.363340 8 C s 14 22.799523 1 C s
43 -17.956229 2 C s 160 -14.079520 6 C px
159 -12.288038 6 C s 188 10.042577 7 C s
304 -10.092717 11 C s 218 -8.132429 8 C px
130 -7.455042 5 C s 189 -7.328578 7 C px
Vector 110 Occ=0.000000D+00 E= 3.214018D-01
MO Center= -5.6D-01, -8.9D-01, 2.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 11.059162 8 C s 159 -8.893129 6 C s
304 7.842239 11 C s 218 -7.798379 8 C px
160 -7.488545 6 C px 276 -6.147786 10 C px
362 -5.692639 13 O s 247 5.473384 9 C px
101 -5.063664 4 O s 189 -4.908102 7 C px
Vector 111 Occ=0.000000D+00 E= 3.243317D-01
MO Center= -4.1D-01, 7.1D-01, -2.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 29.487810 1 C s 43 -28.468359 2 C s
159 14.812144 6 C s 217 -13.983063 8 C s
218 11.035974 8 C px 160 10.386733 6 C px
131 -9.226355 5 C px 275 8.309382 10 C s
190 -8.079326 7 C py 277 -8.095664 10 C py
Vector 112 Occ=0.000000D+00 E= 3.305212D-01
MO Center= 6.4D-01, -7.8D-01, -2.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 35.085713 8 C s 160 -19.725603 6 C px
43 -18.977718 2 C s 159 -18.741348 6 C s
189 -13.495594 7 C px 218 -12.697132 8 C px
14 11.768165 1 C s 188 10.805869 7 C s
130 -8.493302 5 C s 275 -7.855334 10 C s
Vector 113 Occ=0.000000D+00 E= 3.395730D-01
MO Center= 9.2D-02, 2.9D-01, 3.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.119396 1 C s 217 -14.579005 8 C s
188 -14.403664 7 C s 160 12.418913 6 C px
304 12.019121 11 C s 132 11.603945 5 C py
43 -11.091732 2 C s 276 9.767293 10 C px
44 9.551984 2 C px 411 8.315258 17 H s
Vector 114 Occ=0.000000D+00 E= 3.417673D-01
MO Center= 5.1D-01, 4.4D-01, -8.1D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.394962 1 C s 44 10.371870 2 C px
248 -9.221844 9 C py 304 -9.136518 11 C s
190 -6.812261 7 C py 131 6.512676 5 C px
217 6.470179 8 C s 43 -6.390122 2 C s
161 6.348279 6 C py 132 -5.753140 5 C py
Vector 115 Occ=0.000000D+00 E= 3.540040D-01
MO Center= -4.2D-01, 1.3D-02, 6.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.395911 4 O s 131 7.647799 5 C px
276 -6.071925 10 C px 247 5.998012 9 C px
218 -5.730839 8 C px 441 -4.282905 20 H s
14 4.014056 1 C s 132 -3.815189 5 C py
431 3.477718 19 H s 184 -3.099335 7 C s
Vector 116 Occ=0.000000D+00 E= 3.556801D-01
MO Center= -3.2D-01, -3.5D-01, -4.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -17.428609 2 C s 14 17.127852 1 C s
217 -12.720942 8 C s 159 11.786162 6 C s
190 -10.231152 7 C py 362 -7.320573 13 O s
277 -7.141520 10 C py 305 -6.743051 11 C px
275 6.349530 10 C s 160 5.944389 6 C px
Vector 117 Occ=0.000000D+00 E= 3.590880D-01
MO Center= 1.2D+00, -6.5D-01, -4.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 23.644344 7 C s 14 -21.072456 1 C s
304 -18.551965 11 C s 43 18.458016 2 C s
217 17.105991 8 C s 248 -11.795983 9 C py
189 -10.433943 7 C px 44 -10.256260 2 C px
130 -9.695090 5 C s 218 7.805597 8 C px
Vector 118 Occ=0.000000D+00 E= 3.646015D-01
MO Center= 1.6D-01, -8.6D-01, 3.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.902987 2 C s 14 -14.002497 1 C s
188 8.133121 7 C s 190 -7.696313 7 C py
246 -7.459784 9 C s 277 -7.410521 10 C py
101 6.777284 4 O s 217 -6.672185 8 C s
304 -6.052785 11 C s 130 -5.854783 5 C s
Vector 119 Occ=0.000000D+00 E= 3.726896D-01
MO Center= 4.0D-01, -6.0D-01, -1.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 21.662740 8 C s 160 -14.137624 6 C px
159 -13.055366 6 C s 362 -12.504290 13 O s
247 12.355538 9 C px 218 -10.604150 8 C px
276 -10.569156 10 C px 219 9.250849 8 C py
304 8.703715 11 C s 441 -8.277926 20 H s
Vector 120 Occ=0.000000D+00 E= 3.833390D-01
MO Center= -4.8D-01, 6.1D-01, -3.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.103828 1 C s 44 11.427232 2 C px
188 -5.906686 7 C s 160 5.702823 6 C px
217 -5.010340 8 C s 271 4.578797 10 C s
43 -3.571915 2 C s 184 -3.443357 7 C s
101 -3.402597 4 O s 102 3.385249 4 O px
Vector 121 Occ=0.000000D+00 E= 3.898253D-01
MO Center= 3.9D-01, 2.7D-01, -1.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 7.782239 5 C px 304 -7.693528 11 C s
218 7.472993 8 C px 44 6.366908 2 C px
271 -6.167580 10 C s 188 5.601890 7 C s
43 5.530160 2 C s 247 -5.457712 9 C px
130 -4.087235 5 C s 431 -4.106014 19 H s
Vector 122 Occ=0.000000D+00 E= 4.014116D-01
MO Center= -1.5D+00, 2.0D-01, 9.6D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 25.369598 2 C s 14 -22.341444 1 C s
217 -18.830124 8 C s 160 13.175193 6 C px
44 -10.754061 2 C px 159 9.575519 6 C s
362 -9.497351 13 O s 304 8.277762 11 C s
450 7.601716 21 H s 188 -6.549128 7 C s
Vector 123 Occ=0.000000D+00 E= 4.224285D-01
MO Center= 1.9D-01, 2.9D-01, 2.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 17.777243 8 C s 160 -12.561467 6 C px
159 -10.938883 6 C s 190 8.448492 7 C py
44 -8.292560 2 C px 218 -7.294913 8 C px
14 -7.253586 1 C s 131 7.202484 5 C px
188 6.263913 7 C s 276 -5.817520 10 C px
Vector 124 Occ=0.000000D+00 E= 4.277414D-01
MO Center= 2.5D-01, -1.3D+00, 8.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.256913 2 C s 159 -12.502975 6 C s
217 12.008479 8 C s 14 -11.293845 1 C s
304 10.111256 11 C s 189 -6.852296 7 C px
219 6.875567 8 C py 190 6.829415 7 C py
101 6.423107 4 O s 276 6.385606 10 C px
Vector 125 Occ=0.000000D+00 E= 4.349127D-01
MO Center= -1.2D+00, 1.5D-01, -1.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 6.709412 5 C px 277 5.204035 10 C py
10 4.793073 1 C s 155 -4.176389 6 C s
160 -3.989778 6 C px 247 3.776554 9 C px
304 3.537315 11 C s 39 3.458169 2 C s
217 3.278117 8 C s 362 3.213146 13 O s
Vector 126 Occ=0.000000D+00 E= 4.415561D-01
MO Center= -4.5D-02, -5.3D-03, 8.0D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 17.368826 8 C s 188 12.328034 7 C s
160 -10.472005 6 C px 43 -10.002931 2 C s
130 -9.295558 5 C s 277 -8.840141 10 C py
159 -8.787801 6 C s 14 8.343366 1 C s
304 -7.980237 11 C s 126 6.710541 5 C s
Vector 127 Occ=0.000000D+00 E= 4.501140D-01
MO Center= -1.2D+00, 8.0D-01, -1.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 -7.873859 11 C s 188 7.611926 7 C s
72 6.062201 3 O s 131 5.851522 5 C px
217 5.463840 8 C s 242 -5.358982 9 C s
10 -5.306698 1 C s 248 -4.946889 9 C py
362 4.642579 13 O s 160 -4.186000 6 C px
Vector 128 Occ=0.000000D+00 E= 4.545009D-01
MO Center= 8.4D-01, 8.5D-01, 2.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 13.067971 11 C s 188 -10.526525 7 C s
242 6.130000 9 C s 247 6.058752 9 C px
217 -5.907367 8 C s 132 5.030436 5 C py
130 4.601840 5 C s 219 4.534635 8 C py
160 4.306185 6 C px 248 4.319059 9 C py
Vector 129 Occ=0.000000D+00 E= 4.771755D-01
MO Center= 3.1D-02, 4.6D-01, -9.0D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 9.169685 8 C s 160 -6.264156 6 C px
189 -5.571765 7 C px 14 -5.543728 1 C s
155 -5.054906 6 C s 159 -4.811327 6 C s
43 3.951431 2 C s 333 3.743791 12 O s
277 3.474264 10 C py 219 3.423028 8 C py
Vector 130 Occ=0.000000D+00 E= 4.777304D-01
MO Center= -1.9D-01, 1.7D-01, 7.9D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.284334 2 C s 14 -12.202540 1 C s
217 -8.086499 8 C s 160 6.749713 6 C px
72 -6.112330 3 O s 131 -5.453186 5 C px
155 4.778457 6 C s 101 -4.732862 4 O s
159 4.342210 6 C s 305 4.235253 11 C px
Vector 131 Occ=0.000000D+00 E= 4.868298D-01
MO Center= 1.5D-01, 2.3D-01, 1.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -29.702324 2 C s 14 29.161676 1 C s
217 25.306437 8 C s 160 -12.973894 6 C px
159 -10.821441 6 C s 44 10.470873 2 C px
188 10.259026 7 C s 304 -9.042919 11 C s
126 8.340043 5 C s 189 -7.012712 7 C px
Vector 132 Occ=0.000000D+00 E= 4.969064D-01
MO Center= 1.3D+00, -1.3D-01, 2.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 14.857896 11 C s 43 13.587015 2 C s
14 -10.487202 1 C s 188 -10.410778 7 C s
300 8.333983 11 C s 131 6.206476 5 C px
247 6.089696 9 C px 126 -5.775313 5 C s
333 -5.778249 12 O s 132 4.842632 5 C py
Vector 133 Occ=0.000000D+00 E= 5.044677D-01
MO Center= 5.7D-01, 3.8D-01, 3.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 20.603130 8 C s 159 -17.666572 6 C s
43 -10.962017 2 C s 300 10.256608 11 C s
14 9.830932 1 C s 189 -9.064393 7 C px
190 7.878934 7 C py 160 -7.634357 6 C px
219 7.505411 8 C py 161 -7.401477 6 C py
Vector 134 Occ=0.000000D+00 E= 5.078332D-01
MO Center= -2.8D-01, 3.2D-01, 2.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.893462 1 C s 43 -10.558406 2 C s
217 9.398116 8 C s 126 -7.774143 5 C s
161 -5.725192 6 C py 159 -5.683625 6 C s
190 5.337304 7 C py 188 5.038145 7 C s
277 -5.011279 10 C py 44 4.258998 2 C px
Vector 135 Occ=0.000000D+00 E= 5.170003D-01
MO Center= -4.7D-01, 6.6D-01, 1.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 21.963003 7 C s 304 -15.212040 11 C s
217 11.593588 8 C s 14 -11.316071 1 C s
43 10.267192 2 C s 130 -9.344381 5 C s
160 -9.278621 6 C px 131 8.240072 5 C px
10 -8.097342 1 C s 246 -7.829418 9 C s
Vector 136 Occ=0.000000D+00 E= 5.335220D-01
MO Center= 1.5D+00, 3.3D-01, 2.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 12.663207 9 C s 213 -9.463174 8 C s
184 7.195968 7 C s 271 -7.117682 10 C s
155 -6.372509 6 C s 101 6.279489 4 O s
131 6.098093 5 C px 190 -5.716304 7 C py
218 5.531398 8 C px 188 5.376633 7 C s
Vector 137 Occ=0.000000D+00 E= 5.371681D-01
MO Center= -2.5D-01, 2.3D-01, 3.9D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 15.884071 11 C s 188 -13.062047 7 C s
39 8.011847 2 C s 219 6.786620 8 C py
14 -6.071679 1 C s 247 5.600722 9 C px
159 -5.340299 6 C s 10 -4.784229 1 C s
213 -4.219529 8 C s 132 4.055769 5 C py
Vector 138 Occ=0.000000D+00 E= 5.470492D-01
MO Center= -1.7D+00, 2.9D-01, -1.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 7.846934 7 C s 304 -7.788363 11 C s
10 -6.189904 1 C s 159 5.330460 6 C s
219 -4.276671 8 C py 300 -3.699866 11 C s
247 -3.556788 9 C px 11 2.899962 1 C px
189 2.770669 7 C px 246 -2.724410 9 C s
Vector 139 Occ=0.000000D+00 E= 5.535499D-01
MO Center= -4.5D-01, 5.7D-01, -2.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.881957 1 C s 131 -5.479467 5 C px
14 -5.313630 1 C s 184 -4.097002 7 C s
188 -3.920225 7 C s 126 -3.801321 5 C s
217 -3.703648 8 C s 44 -3.665981 2 C px
155 3.463311 6 C s 130 3.394380 5 C s
Vector 140 Occ=0.000000D+00 E= 5.541441D-01
MO Center= -1.9D+00, 7.6D-01, 5.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 -9.429734 11 C s 188 9.174956 7 C s
159 6.204024 6 C s 10 5.264054 1 C s
219 -4.705891 8 C py 39 -4.475224 2 C s
14 -4.112779 1 C s 247 -3.888252 9 C px
275 3.510304 10 C s 380 -3.342889 14 H s
Vector 141 Occ=0.000000D+00 E= 5.614393D-01
MO Center= -9.1D-02, 3.2D-01, 2.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 21.389154 8 C s 159 -16.591670 6 C s
39 -11.394283 2 C s 189 -10.358329 7 C px
14 7.730402 1 C s 275 -7.038384 10 C s
300 6.940553 11 C s 190 6.869512 7 C py
219 6.871214 8 C py 161 -6.674626 6 C py
Vector 142 Occ=0.000000D+00 E= 5.656562D-01
MO Center= 1.2D+00, 5.0D-01, 7.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 15.132348 11 C s 188 -11.543024 7 C s
14 -8.643491 1 C s 159 -7.883956 6 C s
219 6.919617 8 C py 10 -5.626643 1 C s
44 -5.451624 2 C px 246 5.130184 9 C s
132 5.008600 5 C py 217 5.029909 8 C s
Vector 143 Occ=0.000000D+00 E= 5.781494D-01
MO Center= -1.3D+00, 4.5D-01, 6.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 21.453340 8 C s 39 14.169704 2 C s
188 11.124645 7 C s 159 -10.698253 6 C s
160 -10.390383 6 C px 189 -8.481105 7 C px
161 -7.835639 6 C py 14 -6.864140 1 C s
10 -6.523937 1 C s 450 -6.527831 21 H s
Vector 144 Occ=0.000000D+00 E= 5.841465D-01
MO Center= -1.2D+00, 7.1D-01, -8.9D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.880354 1 C s 217 -7.871351 8 C s
126 7.782229 5 C s 39 -6.284312 2 C s
159 5.576081 6 C s 44 5.361843 2 C px
277 -5.128999 10 C py 190 -4.591005 7 C py
219 -3.678815 8 C py 189 3.634286 7 C px
Vector 145 Occ=0.000000D+00 E= 5.987689D-01
MO Center= 6.7D-01, 1.1D+00, 2.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 12.138780 7 C s 43 11.745630 2 C s
304 -11.612804 11 C s 14 -10.990437 1 C s
155 9.966982 6 C s 184 -9.568954 7 C s
159 6.608623 6 C s 213 6.415419 8 C s
219 -5.825325 8 C py 271 -5.529297 10 C s
Vector 146 Occ=0.000000D+00 E= 6.071358D-01
MO Center= 4.8D-01, 4.1D-01, 2.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 6.662562 11 C s 217 5.799101 8 C s
43 5.608908 2 C s 131 5.410630 5 C px
44 4.615461 2 C px 304 -3.961911 11 C s
160 -3.335920 6 C px 218 3.260539 8 C px
132 -3.120170 5 C py 188 2.841831 7 C s
Vector 147 Occ=0.000000D+00 E= 6.130258D-01
MO Center= 5.1D-01, 2.4D-01, 4.5D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.465418 1 C s 39 5.373778 2 C s
300 -5.320976 11 C s 43 -4.996449 2 C s
44 4.963690 2 C px 242 4.891650 9 C s
184 -4.696845 7 C s 159 -4.638851 6 C s
126 -4.177572 5 C s 218 -3.938244 8 C px
Vector 148 Occ=0.000000D+00 E= 6.252602D-01
MO Center= 1.2D+00, 7.1D-01, 2.1D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 11.757013 8 C s 159 -9.834268 6 C s
43 -7.482821 2 C s 213 -6.876741 8 C s
304 6.344836 11 C s 219 5.529688 8 C py
189 -5.499710 7 C px 126 -5.431885 5 C s
39 -5.197516 2 C s 160 -5.088867 6 C px
Vector 149 Occ=0.000000D+00 E= 6.323475D-01
MO Center= 5.4D-01, 2.4D-01, 3.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.833265 1 C s 43 -11.518158 2 C s
213 -11.085279 8 C s 217 10.727499 8 C s
184 9.233732 7 C s 242 7.417357 9 C s
160 -6.993233 6 C px 450 -6.542145 21 H s
271 -5.824919 10 C s 155 5.047375 6 C s
Vector 150 Occ=0.000000D+00 E= 6.362908D-01
MO Center= -9.9D-02, 1.8D-01, 7.0D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.003756 1 C s 126 7.997614 5 C s
184 6.740804 7 C s 155 -6.645147 6 C s
14 6.561118 1 C s 39 -6.287350 2 C s
300 5.002475 11 C s 159 -3.959384 6 C s
213 -3.837877 8 C s 43 -3.503959 2 C s
Vector 151 Occ=0.000000D+00 E= 6.397811D-01
MO Center= 3.4D-01, 1.6D-01, 5.8D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.538124 1 C s 43 -13.245987 2 C s
304 -10.571322 11 C s 188 10.475042 7 C s
217 7.054257 8 C s 300 -6.879940 11 C s
39 -6.449738 2 C s 44 5.164026 2 C px
450 -5.091756 21 H s 362 4.897832 13 O s
Vector 152 Occ=0.000000D+00 E= 6.441759D-01
MO Center= 1.2D+00, 8.2D-01, 5.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 11.649109 11 C s 131 9.582968 5 C px
190 9.376084 7 C py 159 -9.300028 6 C s
247 7.747665 9 C px 188 -7.072510 7 C s
218 -6.784153 8 C px 160 -6.399362 6 C px
43 5.965721 2 C s 217 5.348102 8 C s
Vector 153 Occ=0.000000D+00 E= 6.493453D-01
MO Center= 2.2D-01, 3.0D-01, 1.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.391892 1 C s 43 -13.692031 2 C s
304 -11.857805 11 C s 159 11.729491 6 C s
217 -10.598475 8 C s 190 -10.145624 7 C py
160 7.965913 6 C px 10 7.109717 1 C s
155 -6.712743 6 C s 213 6.714004 8 C s
Vector 154 Occ=0.000000D+00 E= 6.568689D-01
MO Center= -9.8D-01, 6.2D-01, -1.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 26.463650 1 C s 43 -17.536636 2 C s
217 9.752667 8 C s 159 -9.422628 6 C s
44 8.072722 2 C px 188 -7.948901 7 C s
190 7.789364 7 C py 10 7.363992 1 C s
304 6.932611 11 C s 160 -5.999037 6 C px
Vector 155 Occ=0.000000D+00 E= 6.707716D-01
MO Center= 1.4D+00, 1.0D+00, 2.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 10.480074 8 C px 14 9.302093 1 C s
161 -9.320838 6 C py 184 -7.397416 7 C s
304 -7.010287 11 C s 188 6.482984 7 C s
242 6.470817 9 C s 247 -6.056104 9 C px
430 -5.360735 19 H s 43 -5.328658 2 C s
Vector 156 Occ=0.000000D+00 E= 6.735687D-01
MO Center= 6.0D-01, 2.8D-02, -3.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.716804 2 C s 217 12.437624 8 C s
14 -11.392278 1 C s 159 -7.120885 6 C s
189 -6.959292 7 C px 160 -6.612162 6 C px
248 -5.755569 9 C py 39 5.517017 2 C s
242 5.417202 9 C s 131 5.196853 5 C px
Vector 157 Occ=0.000000D+00 E= 6.766475D-01
MO Center= 1.2D+00, -1.5D-01, 6.3D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 15.222432 8 C s 14 13.314047 1 C s
159 -11.529949 6 C s 189 -10.172385 7 C px
219 10.022708 8 C py 39 -8.885862 2 C s
126 -7.587269 5 C s 247 7.562857 9 C px
248 -7.548979 9 C py 131 7.458777 5 C px
Vector 158 Occ=0.000000D+00 E= 6.786676D-01
MO Center= 2.8D-01, 6.1D-01, -2.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 15.446414 8 C s 159 -11.488449 6 C s
213 -11.287027 8 C s 189 -8.361096 7 C px
39 6.105543 2 C s 155 5.910363 6 C s
160 -4.826112 6 C px 132 -4.645576 5 C py
300 4.607814 11 C s 275 -4.468961 10 C s
Vector 159 Occ=0.000000D+00 E= 6.928587D-01
MO Center= 1.1D+00, 5.9D-02, 2.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.967270 5 C s 188 10.174221 7 C s
300 9.286981 11 C s 242 9.226697 9 C s
248 -8.155613 9 C py 184 -7.959491 7 C s
43 -7.883692 2 C s 218 -7.003678 8 C px
304 -7.018594 11 C s 276 -6.510292 10 C px
Vector 160 Occ=0.000000D+00 E= 6.946827D-01
MO Center= 6.2D-01, 5.5D-01, -9.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.600735 1 C s 43 -12.470638 2 C s
155 7.121152 6 C s 44 5.691133 2 C px
213 -4.967994 8 C s 131 -4.551613 5 C px
161 4.438894 6 C py 271 4.172788 10 C s
217 -3.929720 8 C s 218 -3.854954 8 C px
Vector 161 Occ=0.000000D+00 E= 7.027852D-01
MO Center= 7.6D-01, 7.0D-01, 2.1D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -6.226041 8 C s 155 5.700453 6 C s
126 -4.977867 5 C s 450 4.232697 21 H s
131 -4.178038 5 C px 39 -4.018773 2 C s
271 4.019527 10 C s 188 -3.661663 7 C s
10 3.567240 1 C s 300 -3.326302 11 C s
Vector 162 Occ=0.000000D+00 E= 7.091595D-01
MO Center= 9.3D-01, -1.9D-01, 3.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 16.521382 11 C s 242 9.785124 9 C s
271 -9.759699 10 C s 362 -9.789069 13 O s
184 -9.583203 7 C s 450 6.644633 21 H s
277 -5.856504 10 C py 190 -5.183062 7 C py
188 4.481944 7 C s 296 -4.315233 11 C s
Vector 163 Occ=0.000000D+00 E= 7.188340D-01
MO Center= 1.2D+00, 5.4D-02, 1.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 18.819367 8 C s 160 -15.233895 6 C px
188 14.499646 7 C s 213 -10.577728 8 C s
304 -10.601049 11 C s 130 -10.067100 5 C s
300 -9.914604 11 C s 276 -8.741312 10 C px
159 -8.521511 6 C s 218 -8.350354 8 C px
Vector 164 Occ=0.000000D+00 E= 7.254942D-01
MO Center= 4.6D-02, 1.4D-01, -8.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.260292 2 C s 126 4.966921 5 C s
271 4.882658 10 C s 155 -4.616240 6 C s
362 4.413334 13 O s 131 4.254676 5 C px
184 4.039650 7 C s 450 -3.509193 21 H s
10 -3.270400 1 C s 217 3.193754 8 C s
Vector 165 Occ=0.000000D+00 E= 7.418805D-01
MO Center= -3.3D-01, 5.3D-02, 2.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.804528 1 C s 43 -9.008202 2 C s
304 -8.358761 11 C s 188 6.785496 7 C s
10 -6.214221 1 C s 271 5.819952 10 C s
242 -5.785355 9 C s 217 5.171763 8 C s
362 4.690121 13 O s 160 -4.491259 6 C px
Vector 166 Occ=0.000000D+00 E= 7.523500D-01
MO Center= 5.9D-01, -1.4D-01, -1.0D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.606252 2 C s 131 7.104995 5 C px
271 -6.544576 10 C s 155 5.417163 6 C s
10 -3.999469 1 C s 242 -3.773539 9 C s
301 3.782073 11 C px 159 -3.675732 6 C s
213 3.595755 8 C s 130 -3.568381 5 C s
Vector 167 Occ=0.000000D+00 E= 7.560653D-01
MO Center= 1.2D+00, -5.8D-02, 1.3D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.960681 1 C s 43 -7.309903 2 C s
217 -6.525620 8 C s 271 -5.251525 10 C s
160 5.124152 6 C px 450 5.065840 21 H s
188 -3.854498 7 C s 159 3.218837 6 C s
130 3.094090 5 C s 302 2.937240 11 C py
Vector 168 Occ=0.000000D+00 E= 7.644591D-01
MO Center= 4.4D-01, -8.6D-01, 2.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 8.379161 11 C s 188 -7.812202 7 C s
14 7.706542 1 C s 302 -7.494501 11 C py
184 6.467545 7 C s 273 -5.999957 10 C py
272 -5.551891 10 C px 43 -5.383793 2 C s
243 -5.032707 9 C px 213 -4.417508 8 C s
Vector 169 Occ=0.000000D+00 E= 7.742411D-01
MO Center= -6.7D-01, 1.5D-01, 1.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 20.796981 8 C s 159 -13.791582 6 C s
10 -13.489497 1 C s 160 -13.103144 6 C px
190 9.604099 7 C py 39 8.738754 2 C s
304 8.321678 11 C s 218 -7.951217 8 C px
189 -7.607941 7 C px 102 -7.433979 4 O px
Vector 170 Occ=0.000000D+00 E= 7.845410D-01
MO Center= -5.4D-01, 3.9D-01, 8.1D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 8.623365 7 C s 242 8.153299 9 C s
304 -8.144793 11 C s 126 7.814089 5 C s
271 -7.137230 10 C s 213 -5.493344 8 C s
190 -5.362218 7 C py 132 -5.160958 5 C py
39 -5.016136 2 C s 276 -4.954271 10 C px
Vector 171 Occ=0.000000D+00 E= 8.007323D-01
MO Center= 1.3D+00, 6.9D-01, 2.8D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.322542 5 C s 242 10.316943 9 C s
159 9.517734 6 C s 188 7.770627 7 C s
304 -7.717078 11 C s 271 -7.669384 10 C s
39 7.407955 2 C s 184 7.210969 7 C s
155 -6.820556 6 C s 217 -6.377800 8 C s
Vector 172 Occ=0.000000D+00 E= 8.029624D-01
MO Center= 1.1D+00, 3.0D-01, 1.6D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -10.540451 6 C s 126 10.135101 5 C s
271 -8.326186 10 C s 188 5.809320 7 C s
14 -5.677719 1 C s 184 5.679099 7 C s
159 5.520886 6 C s 247 -5.272729 9 C px
304 -5.144582 11 C s 213 -4.971933 8 C s
Vector 173 Occ=0.000000D+00 E= 8.226264D-01
MO Center= 5.9D-01, 5.9D-01, 2.0D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 17.743124 8 C s 126 13.311947 5 C s
159 -10.451189 6 C s 160 -10.489032 6 C px
101 -9.950403 4 O s 39 8.571447 2 C s
189 -8.093134 7 C px 271 -6.825922 10 C s
10 -6.761481 1 C s 14 -6.583326 1 C s
Vector 174 Occ=0.000000D+00 E= 8.406963D-01
MO Center= -4.8D-01, 9.6D-02, 6.4D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -9.438606 10 C s 101 8.941840 4 O s
217 8.624361 8 C s 39 -5.717459 2 C s
160 -5.557778 6 C px 10 4.543752 1 C s
43 -4.508332 2 C s 185 4.178981 7 C px
41 4.065699 2 C py 156 3.981967 6 C px
Vector 175 Occ=0.000000D+00 E= 8.606375D-01
MO Center= -1.1D+00, 9.7D-02, 3.2D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.998166 2 C s 14 -7.052309 1 C s
188 4.641748 7 C s 10 4.612364 1 C s
300 -3.759747 11 C s 242 -3.384540 9 C s
40 3.226776 2 C px 271 3.137186 10 C s
304 -3.065769 11 C s 450 -2.714026 21 H s
Vector 176 Occ=0.000000D+00 E= 8.664861D-01
MO Center= -1.3D-01, -2.4D-01, 1.6D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 14.664523 8 C s 188 12.507899 7 C s
304 -10.512749 11 C s 43 -9.500750 2 C s
39 -9.207998 2 C s 160 -9.048054 6 C px
362 9.014234 13 O s 10 7.353838 1 C s
301 7.091071 11 C px 300 -5.178821 11 C s
Vector 177 Occ=0.000000D+00 E= 8.752684D-01
MO Center= -1.9D+00, 4.3D-02, -9.0D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.549323 2 C s 10 5.826982 1 C s
450 5.734712 21 H s 101 -5.451670 4 O s
14 -5.384453 1 C s 362 -5.069973 13 O s
131 4.869717 5 C px 155 3.534035 6 C s
40 3.480111 2 C px 104 3.319451 4 O pz
Vector 178 Occ=0.000000D+00 E= 8.875698D-01
MO Center= -1.0D+00, 2.7D-01, -4.5D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 8.220086 5 C py 272 -8.234621 10 C px
155 -6.876265 6 C s 217 6.637594 8 C s
242 5.586847 9 C s 159 -4.949175 6 C s
304 4.661822 11 C s 300 4.193972 11 C s
160 -4.073365 6 C px 184 3.899600 7 C s
Vector 179 Occ=0.000000D+00 E= 8.922845D-01
MO Center= 3.3D-01, -4.0D-01, 2.4D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.192090 6 C s 217 -4.931053 8 C s
14 4.814723 1 C s 159 3.585332 6 C s
301 3.562140 11 C px 126 -3.533580 5 C s
160 3.528540 6 C px 271 3.453247 10 C s
44 3.390049 2 C px 128 -3.404811 5 C py
Vector 180 Occ=0.000000D+00 E= 8.991871D-01
MO Center= 6.7D-01, 2.5D-01, 1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 14.312745 10 C s 155 -8.107539 6 C s
300 -7.693352 11 C s 126 5.493321 5 C s
242 -5.503281 9 C s 243 5.243787 9 C px
273 -4.789887 10 C py 301 -4.689904 11 C px
131 -4.216986 5 C px 186 -4.053633 7 C py
Vector 181 Occ=0.000000D+00 E= 9.383041D-01
MO Center= 2.0D-01, 2.1D-01, 1.8D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 10.015511 8 C s 271 9.277603 10 C s
14 7.739978 1 C s 155 -7.686251 6 C s
43 -6.840615 2 C s 39 -6.547482 2 C s
128 5.771113 5 C py 101 5.488915 4 O s
188 5.462035 7 C s 160 -5.229131 6 C px
Vector 182 Occ=0.000000D+00 E= 9.557313D-01
MO Center= -7.8D-01, -6.3D-02, 8.4D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 7.310587 8 C s 188 6.281804 7 C s
160 -5.784396 6 C px 131 5.403790 5 C px
101 -4.420740 4 O s 304 -4.315011 11 C s
130 -4.008658 5 C s 276 -3.827921 10 C px
242 3.663280 9 C s 132 -3.589422 5 C py
Vector 183 Occ=0.000000D+00 E= 9.593499D-01
MO Center= 2.7D-01, 3.2D-01, 2.4D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.357009 4 O s 242 -5.613966 9 C s
272 5.633290 10 C px 14 5.322380 1 C s
243 5.106569 9 C px 128 -5.022854 5 C py
156 -4.876101 6 C px 127 4.477076 5 C px
214 -4.400199 8 C px 304 -4.190578 11 C s
Vector 184 Occ=0.000000D+00 E= 9.683551D-01
MO Center= -3.8D-01, 5.5D-01, 2.6D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.764317 5 C s 273 -7.595693 10 C py
127 6.751546 5 C px 271 -6.081547 10 C s
272 5.073926 10 C px 128 -5.027857 5 C py
188 4.416965 7 C s 362 -4.343017 13 O s
304 -3.642213 11 C s 450 3.352192 21 H s
Vector 185 Occ=0.000000D+00 E= 9.824763D-01
MO Center= 6.2D-01, 2.7D-01, 1.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -7.276951 9 C s 126 7.036390 5 C s
272 6.049497 10 C px 213 4.769875 8 C s
217 4.714382 8 C s 243 4.282395 9 C px
101 -3.894407 4 O s 188 3.880999 7 C s
214 -3.501676 8 C px 160 -3.423859 6 C px
Vector 186 Occ=0.000000D+00 E= 9.857725D-01
MO Center= -2.0D-01, 6.3D-01, 1.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.633691 5 C s 43 -7.490479 2 C s
14 6.628378 1 C s 242 -5.908402 9 C s
271 -5.653160 10 C s 272 5.522724 10 C px
128 -5.315025 5 C py 217 4.457686 8 C s
156 -4.298654 6 C px 159 -4.130387 6 C s
Vector 187 Occ=0.000000D+00 E= 1.013717D+00
MO Center= 2.1D-01, -4.2D-01, 1.6D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 10.561850 10 C px 188 6.986421 7 C s
301 -6.257470 11 C px 128 -6.150175 5 C py
101 -5.740901 4 O s 243 5.599499 9 C px
304 -5.573241 11 C s 126 5.441714 5 C s
362 -5.308407 13 O s 217 5.246877 8 C s
Vector 188 Occ=0.000000D+00 E= 1.025736D+00
MO Center= -1.2D+00, 6.8D-02, 2.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.203181 2 C s 14 -6.935828 1 C s
39 5.090462 2 C s 300 4.540452 11 C s
126 4.224262 5 C s 304 -4.088253 11 C s
101 -3.943279 4 O s 272 3.944322 10 C px
159 3.849927 6 C s 190 -3.795738 7 C py
Vector 189 Occ=0.000000D+00 E= 1.028482D+00
MO Center= 4.2D-01, -1.6D-02, 1.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.063166 7 C s 213 -4.492156 8 C s
242 4.292964 9 C s 271 -4.129120 10 C s
300 3.974982 11 C s 214 3.649909 8 C px
155 -3.045403 6 C s 186 -2.969892 7 C py
243 -2.874409 9 C px 273 2.465029 10 C py
Vector 190 Occ=0.000000D+00 E= 1.033606D+00
MO Center= -1.4D-01, -3.0D-01, 4.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 14.015839 10 C s 184 -10.257953 7 C s
126 -7.654696 5 C s 213 7.602608 8 C s
155 6.607029 6 C s 300 -6.296079 11 C s
43 -5.665455 2 C s 304 -5.613027 11 C s
242 -5.572803 9 C s 186 5.022852 7 C py
Vector 191 Occ=0.000000D+00 E= 1.036527D+00
MO Center= -2.0D-01, 3.1D-01, 3.6D-03, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 11.752668 5 C s 272 10.318607 10 C px
128 -8.546152 5 C py 242 -8.049007 9 C s
273 -7.923942 10 C py 155 6.164207 6 C s
184 -5.186562 7 C s 301 -3.946351 11 C px
271 -3.596864 10 C s 244 3.340325 9 C py
Vector 192 Occ=0.000000D+00 E= 1.064262D+00
MO Center= 5.5D-01, 2.0D-01, 4.1D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.892762 5 C s 39 3.838120 2 C s
101 -3.093142 4 O s 155 -2.669308 6 C s
97 -2.653202 4 O s 300 -2.578407 11 C s
131 2.095286 5 C px 273 -2.062944 10 C py
333 1.910564 12 O s 217 1.770060 8 C s
Vector 193 Occ=0.000000D+00 E= 1.066418D+00
MO Center= 1.0D+00, -5.4D-01, 9.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 5.061324 10 C s 300 -4.307018 11 C s
101 -3.606711 4 O s 217 3.496182 8 C s
184 -2.249229 7 C s 243 2.116322 9 C px
362 2.114594 13 O s 333 2.091429 12 O s
10 2.009503 1 C s 188 1.903726 7 C s
Vector 194 Occ=0.000000D+00 E= 1.081512D+00
MO Center= -8.8D-01, -2.4D-01, 1.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 5.790136 5 C px 213 4.190569 8 C s
155 3.095922 6 C s 271 -3.054460 10 C s
272 -2.870219 10 C px 44 2.766691 2 C px
160 -2.749867 6 C px 159 -2.725926 6 C s
217 2.694307 8 C s 12 2.591317 1 C py
Vector 195 Occ=0.000000D+00 E= 1.089941D+00
MO Center= 8.6D-01, 3.7D-01, 2.3D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.344197 1 C s 43 -8.295203 2 C s
271 -6.452669 10 C s 242 5.985768 9 C s
304 -4.700859 11 C s 44 4.395295 2 C px
126 4.267095 5 C s 358 -3.448285 13 O s
155 3.292319 6 C s 300 2.696788 11 C s
Vector 196 Occ=0.000000D+00 E= 1.095188D+00
MO Center= 2.2D-01, -8.6D-01, -1.7D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 13.686438 8 C s 242 -12.102740 9 C s
159 -9.866773 6 C s 300 9.769662 11 C s
272 8.017276 10 C px 160 -6.581807 6 C px
189 -6.340094 7 C px 219 4.774744 8 C py
273 4.655219 10 C py 14 -4.409909 1 C s
Vector 197 Occ=0.000000D+00 E= 1.100894D+00
MO Center= 2.8D-01, 6.4D-01, -1.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.149156 5 C s 155 -8.204903 6 C s
184 7.080317 7 C s 43 -6.153356 2 C s
14 6.062339 1 C s 213 -5.829023 8 C s
271 -5.674462 10 C s 273 -3.921112 10 C py
72 -3.638110 3 O s 44 3.581055 2 C px
Vector 198 Occ=0.000000D+00 E= 1.109603D+00
MO Center= -2.9D-01, 7.4D-01, -2.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.420146 5 C s 271 -5.734906 10 C s
72 -4.375936 3 O s 217 -4.338632 8 C s
184 3.691860 7 C s 14 3.619319 1 C s
159 3.457242 6 C s 155 -3.052786 6 C s
44 2.925903 2 C px 189 2.940155 7 C px
Vector 199 Occ=0.000000D+00 E= 1.118125D+00
MO Center= -9.7D-01, 6.7D-01, -4.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.272682 5 C s 273 -6.368825 10 C py
127 5.797951 5 C px 217 -4.581325 8 C s
72 4.482153 3 O s 159 4.330132 6 C s
300 -4.286312 11 C s 304 -4.107370 11 C s
155 -3.775610 6 C s 39 -3.560904 2 C s
Vector 200 Occ=0.000000D+00 E= 1.122197D+00
MO Center= -1.5D-01, 5.2D-01, 1.0D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.221816 5 C s 273 -8.601743 10 C py
271 -8.461469 10 C s 127 8.252117 5 C px
43 -7.831144 2 C s 300 -7.155104 11 C s
155 -6.566609 6 C s 14 6.392613 1 C s
157 4.289274 6 C py 362 -3.083658 13 O s
Vector 201 Occ=0.000000D+00 E= 1.134986D+00
MO Center= -1.2D-01, 1.5D-01, 3.8D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -22.186969 9 C s 213 21.527245 8 C s
184 -19.257791 7 C s 155 17.995450 6 C s
271 14.195045 10 C s 126 -10.679563 5 C s
214 -10.197352 8 C px 244 -8.523745 9 C py
186 8.455751 7 C py 127 -7.962757 5 C px
Vector 202 Occ=0.000000D+00 E= 1.143271D+00
MO Center= -5.6D-01, 1.0D+00, -3.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.164733 7 C s 10 -6.352304 1 C s
155 -6.191054 6 C s 126 5.746147 5 C s
188 4.806666 7 C s 271 -4.749127 10 C s
304 -4.118582 11 C s 213 -4.042827 8 C s
130 -3.523433 5 C s 131 3.461899 5 C px
Vector 203 Occ=0.000000D+00 E= 1.146963D+00
MO Center= -9.1D-02, -1.1D+00, -9.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -15.217976 7 C s 155 14.894356 6 C s
242 -14.800662 9 C s 213 14.467004 8 C s
271 7.766354 10 C s 126 -7.049662 5 C s
214 -6.965890 8 C px 186 6.470932 7 C py
272 5.588393 10 C px 244 -4.900364 9 C py
Vector 204 Occ=0.000000D+00 E= 1.152657D+00
MO Center= -2.6D-01, -8.7D-01, 6.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 10.258794 13 O s 217 8.798491 8 C s
304 8.796923 11 C s 159 -8.288451 6 C s
272 -6.030572 10 C px 126 -5.851786 5 C s
271 5.768819 10 C s 128 4.820850 5 C py
189 -4.605990 7 C px 188 -4.490133 7 C s
Vector 205 Occ=0.000000D+00 E= 1.164373D+00
MO Center= 3.9D-01, -2.8D-01, -1.2D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 13.348722 11 C s 155 -10.865066 6 C s
213 -10.901630 8 C s 271 -7.967537 10 C s
242 7.457994 9 C s 126 5.613010 5 C s
214 5.238200 8 C px 43 5.147832 2 C s
184 5.128947 7 C s 273 4.560213 10 C py
Vector 206 Occ=0.000000D+00 E= 1.173630D+00
MO Center= -1.5D+00, 4.8D-01, -1.7D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 12.332824 5 C s 242 10.864316 9 C s
213 -9.201328 8 C s 155 -8.785791 6 C s
217 7.468266 8 C s 39 5.627733 2 C s
160 -5.057348 6 C px 271 -4.872903 10 C s
244 4.671219 9 C py 159 -4.509464 6 C s
Vector 207 Occ=0.000000D+00 E= 1.177285D+00
MO Center= 2.2D-01, -1.7D+00, -1.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 10.446923 6 C s 184 -7.989218 7 C s
271 7.275146 10 C s 213 6.918405 8 C s
333 -6.149819 12 O s 242 -6.014560 9 C s
305 5.313677 11 C px 217 5.269096 8 C s
362 4.854908 13 O s 159 -4.157016 6 C s
Vector 208 Occ=0.000000D+00 E= 1.190791D+00
MO Center= -4.7D-01, -4.7D-01, -1.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 14.940957 6 C s 126 -12.093424 5 C s
242 -11.976233 9 C s 213 11.551140 8 C s
184 -11.061368 7 C s 271 9.427348 10 C s
157 -6.535765 6 C py 186 6.195391 7 C py
188 -5.782202 7 C s 214 -5.053754 8 C px
Vector 209 Occ=0.000000D+00 E= 1.198041D+00
MO Center= 2.5D-01, -1.0D+00, -3.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 21.691953 9 C s 155 -19.648089 6 C s
184 17.272794 7 C s 271 -15.046549 10 C s
213 -12.756158 8 C s 126 9.953409 5 C s
127 8.526157 5 C px 272 -8.339682 10 C px
243 -7.391101 9 C px 304 7.155366 11 C s
Vector 210 Occ=0.000000D+00 E= 1.201536D+00
MO Center= 8.4D-01, -2.2D-01, 5.4D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -6.030202 10 C s 213 5.909107 8 C s
242 5.147058 9 C s 184 4.978337 7 C s
156 -4.078281 6 C px 243 -3.863510 9 C px
238 -3.541357 9 C s 155 -3.256894 6 C s
215 -3.150449 8 C py 273 -2.739413 10 C py
Vector 211 Occ=0.000000D+00 E= 1.209451D+00
MO Center= 8.8D-03, -1.9D-01, -8.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 11.400525 9 C s 155 -10.301905 6 C s
271 6.561515 10 C s 272 -6.479477 10 C px
128 5.309377 5 C py 39 5.016507 2 C s
304 4.853232 11 C s 14 4.426430 1 C s
43 -4.284283 2 C s 126 3.978681 5 C s
Vector 212 Occ=0.000000D+00 E= 1.221888D+00
MO Center= -1.4D+00, 7.0D-01, -2.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.731064 1 C s 43 -12.563386 2 C s
217 8.896738 8 C s 184 7.367533 7 C s
126 7.077297 5 C s 271 -6.280854 10 C s
128 -4.984189 5 C py 273 -4.948208 10 C py
159 -4.690007 6 C s 68 -4.461563 3 O s
Vector 213 Occ=0.000000D+00 E= 1.227358D+00
MO Center= 5.1D-01, 4.6D-01, 1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 23.396982 5 C s 213 -23.321884 8 C s
184 18.120171 7 C s 273 -10.571791 10 C py
242 9.543721 9 C s 214 8.412529 8 C px
186 -8.192058 7 C py 244 8.025847 9 C py
271 -8.039451 10 C s 155 -6.739755 6 C s
Vector 214 Occ=0.000000D+00 E= 1.237304D+00
MO Center= -9.6D-01, 8.3D-01, 7.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 18.029507 5 C s 213 -14.606022 8 C s
242 11.331331 9 C s 271 -9.128112 10 C s
14 8.877907 1 C s 155 -6.632785 6 C s
184 6.492541 7 C s 273 -6.351209 10 C py
127 5.681845 5 C px 43 -5.288870 2 C s
Vector 215 Occ=0.000000D+00 E= 1.237931D+00
MO Center= 4.4D-02, 1.5D-02, -1.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 23.647012 10 C s 184 -19.767346 7 C s
155 16.776796 6 C s 213 14.887493 8 C s
126 -13.619111 5 C s 242 -11.828345 9 C s
300 -7.899104 11 C s 214 -7.246851 8 C px
156 5.970997 6 C px 14 5.910187 1 C s
Vector 216 Occ=0.000000D+00 E= 1.252599D+00
MO Center= -2.4D-01, 3.7D-01, -1.2D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 17.312991 5 C s 273 -13.952763 10 C py
300 -12.122338 11 C s 155 -9.922778 6 C s
213 -9.013762 8 C s 127 8.390599 5 C px
242 7.492660 9 C s 39 -7.091618 2 C s
184 6.299207 7 C s 302 -6.294224 11 C py
Vector 217 Occ=0.000000D+00 E= 1.270767D+00
MO Center= -3.8D-01, -7.8D-03, 3.1D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.825534 8 C s 126 5.159649 5 C s
217 -4.973102 8 C s 159 4.395974 6 C s
450 -4.272618 21 H s 304 -3.787866 11 C s
10 -3.730949 1 C s 300 -3.603572 11 C s
128 -3.530985 5 C py 156 -2.949435 6 C px
Vector 218 Occ=0.000000D+00 E= 1.275290D+00
MO Center= 4.4D-01, 5.9D-01, 1.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 11.993989 7 C s 155 -8.777771 6 C s
271 -7.568927 10 C s 14 7.016966 1 C s
10 5.876489 1 C s 188 -5.784069 7 C s
156 -5.555309 6 C px 217 -5.328275 8 C s
185 -4.498697 7 C px 127 4.298001 5 C px
Vector 219 Occ=0.000000D+00 E= 1.287364D+00
MO Center= 2.6D-01, 4.6D-01, 2.5D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.374059 1 C s 242 7.987638 9 C s
43 -5.050429 2 C s 155 -5.073320 6 C s
44 5.015185 2 C px 217 -5.020030 8 C s
215 4.534780 8 C py 185 -3.948538 7 C px
127 3.778979 5 C px 159 3.580822 6 C s
Vector 220 Occ=0.000000D+00 E= 1.299476D+00
MO Center= 8.4D-02, -3.3D-01, 1.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 14.291127 7 C s 304 -11.991665 11 C s
271 10.809924 10 C s 184 -8.518617 7 C s
128 6.924717 5 C py 277 -6.669848 10 C py
155 -5.639070 6 C s 213 5.657900 8 C s
219 -5.624132 8 C py 246 -5.633097 9 C s
Vector 221 Occ=0.000000D+00 E= 1.305367D+00
MO Center= 7.4D-01, 3.0D-01, 7.0D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.413409 5 C s 271 -9.558144 10 C s
39 -7.761317 2 C s 213 -7.681984 8 C s
215 7.033423 8 C py 244 6.666520 9 C py
242 6.079091 9 C s 272 5.494052 10 C px
185 -5.345724 7 C px 188 5.186239 7 C s
Vector 222 Occ=0.000000D+00 E= 1.320880D+00
MO Center= 6.3D-01, -4.4D-01, 1.4D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 19.637706 5 C s 271 -15.073688 10 C s
300 -14.947435 11 C s 242 9.720618 9 C s
217 -9.514014 8 C s 159 9.425935 6 C s
273 -8.031741 10 C py 14 -7.343430 1 C s
188 6.869573 7 C s 219 -6.000990 8 C py
Vector 223 Occ=0.000000D+00 E= 1.326221D+00
MO Center= 7.2D-01, 4.7D-01, 2.3D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 16.645724 5 C s 271 -6.463778 10 C s
217 -6.193787 8 C s 10 -4.447177 1 C s
128 -4.405484 5 C py 101 -4.320446 4 O s
159 4.320221 6 C s 329 -4.033691 12 O s
273 -3.854286 10 C py 122 -3.755665 5 C s
Vector 224 Occ=0.000000D+00 E= 1.335607D+00
MO Center= 9.2D-01, 5.8D-01, 2.8D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 10.640014 6 C s 184 -10.030569 7 C s
213 7.715462 8 C s 43 -6.394729 2 C s
14 5.741247 1 C s 39 -5.556759 2 C s
128 -4.729071 5 C py 127 -4.102296 5 C px
186 3.818591 7 C py 304 -3.546157 11 C s
Vector 225 Occ=0.000000D+00 E= 1.342260D+00
MO Center= -5.4D-04, 3.5D-01, 2.0D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -19.267738 10 C s 126 17.977166 5 C s
184 16.660135 7 C s 127 15.893816 5 C px
273 -12.778228 10 C py 155 -12.677442 6 C s
213 -12.512165 8 C s 39 8.422633 2 C s
97 7.807854 4 O s 156 -7.629015 6 C px
Vector 226 Occ=0.000000D+00 E= 1.355563D+00
MO Center= -1.0D+00, 5.9D-01, -3.6D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 6.925341 10 C s 39 -5.265831 2 C s
304 -4.363396 11 C s 127 -3.954022 5 C px
159 3.963167 6 C s 217 -3.920087 8 C s
126 -3.828881 5 C s 131 -3.627735 5 C px
14 -3.358677 1 C s 10 -3.036102 1 C s
Vector 227 Occ=0.000000D+00 E= 1.358189D+00
MO Center= 9.5D-01, 5.3D-01, 1.6D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.495783 7 C s 188 -4.907082 7 C s
304 4.138445 11 C s 213 4.111527 8 C s
156 -4.079566 6 C px 97 -3.945977 4 O s
217 -3.844211 8 C s 242 -3.711277 9 C s
244 -3.501113 9 C py 155 3.460483 6 C s
Vector 228 Occ=0.000000D+00 E= 1.366472D+00
MO Center= 1.3D+00, 5.7D-01, 3.2D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -11.865186 9 C s 213 11.719284 8 C s
155 -7.324026 6 C s 14 -6.069908 1 C s
43 5.231261 2 C s 244 -5.138346 9 C py
10 -4.945965 1 C s 300 4.731301 11 C s
39 -4.121555 2 C s 101 3.608309 4 O s
Vector 229 Occ=0.000000D+00 E= 1.374114D+00
MO Center= 7.5D-01, 5.0D-01, 1.4D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 10.805083 10 C s 155 -6.319756 6 C s
300 -5.122615 11 C s 156 -4.716755 6 C px
39 4.521157 2 C s 185 -4.410252 7 C px
217 -3.882969 8 C s 242 -3.788670 9 C s
184 3.662875 7 C s 159 3.282998 6 C s
Vector 230 Occ=0.000000D+00 E= 1.385423D+00
MO Center= 7.8D-01, 7.1D-02, 1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 10.334545 7 C s 215 10.044922 8 C py
213 -9.700112 8 C s 185 -9.628352 7 C px
156 -9.257556 6 C px 244 8.400248 9 C py
242 8.207755 9 C s 273 -8.153319 10 C py
217 -7.583088 8 C s 159 6.713460 6 C s
Vector 231 Occ=0.000000D+00 E= 1.401610D+00
MO Center= 4.4D-01, 1.9D-01, 1.4D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 19.612020 10 C s 242 -14.118632 9 C s
155 -13.060776 6 C s 126 7.696596 5 C s
217 -7.170536 8 C s 243 6.607539 9 C px
273 6.183815 10 C py 101 -5.552842 4 O s
128 5.239316 5 C py 188 -5.256653 7 C s
Vector 232 Occ=0.000000D+00 E= 1.410344D+00
MO Center= 1.1D-01, -1.7D-02, 9.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.337938 7 C s 39 -7.091161 2 C s
128 -4.671872 5 C py 188 -4.287044 7 C s
271 4.093426 10 C s 272 4.104682 10 C px
14 4.006077 1 C s 248 3.614356 9 C py
217 -3.299005 8 C s 180 -3.265590 7 C s
Vector 233 Occ=0.000000D+00 E= 1.417687D+00
MO Center= -4.4D-01, 9.2D-01, -1.6D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 13.004675 8 C s 155 11.836167 6 C s
242 -11.137200 9 C s 39 8.626634 2 C s
184 -6.690470 7 C s 186 6.439689 7 C py
128 -6.112279 5 C py 272 5.643004 10 C px
43 -5.228097 2 C s 157 -5.237727 6 C py
Vector 234 Occ=0.000000D+00 E= 1.425128D+00
MO Center= 2.5D-01, -6.1D-02, 4.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 13.016546 8 C s 242 -11.797674 9 C s
126 11.096937 5 C s 184 -10.607313 7 C s
214 -5.708339 8 C px 272 4.293978 10 C px
186 3.532077 7 C py 39 -3.479956 2 C s
273 -3.250514 10 C py 127 3.153754 5 C px
Vector 235 Occ=0.000000D+00 E= 1.432081D+00
MO Center= -1.5D+00, 7.7D-01, 2.6D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.383267 8 C s 271 -5.637789 10 C s
10 5.359954 1 C s 272 -5.374004 10 C px
14 5.259802 1 C s 126 4.527249 5 C s
243 -3.250263 9 C px 358 3.202118 13 O s
97 -2.988396 4 O s 6 -2.940035 1 C s
Vector 236 Occ=0.000000D+00 E= 1.434430D+00
MO Center= -1.5D+00, 4.7D-01, 8.5D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 9.693780 8 C s 184 -8.798570 7 C s
271 -7.478666 10 C s 273 -5.653370 10 C py
217 -5.109638 8 C s 127 4.979716 5 C px
128 -4.348148 5 C py 97 4.121609 4 O s
186 3.953142 7 C py 215 3.907295 8 C py
Vector 237 Occ=0.000000D+00 E= 1.443920D+00
MO Center= 7.6D-01, 4.4D-01, 1.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.527768 6 C s 184 -7.115340 7 C s
242 -6.027670 9 C s 218 -5.790142 8 C px
43 -5.451336 2 C s 185 5.468369 7 C px
156 5.371985 6 C px 14 4.422313 1 C s
213 -4.116337 8 C s 217 3.900649 8 C s
Vector 238 Occ=0.000000D+00 E= 1.452184D+00
MO Center= -5.2D-01, 2.6D-01, 1.7D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 11.863502 8 C s 242 -10.071352 9 C s
39 -8.464915 2 C s 43 -7.937810 2 C s
14 7.773037 1 C s 300 -7.616051 11 C s
271 7.530809 10 C s 159 -6.701729 6 C s
272 6.534072 10 C px 213 6.368071 8 C s
Vector 239 Occ=0.000000D+00 E= 1.456696D+00
MO Center= -1.1D+00, 6.7D-01, 8.2D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.229906 2 C s 39 7.165444 2 C s
242 -6.947127 9 C s 14 -6.034555 1 C s
272 6.053361 10 C px 300 -5.710747 11 C s
10 -4.971366 1 C s 127 4.206243 5 C px
128 -4.036053 5 C py 68 3.558639 3 O s
Vector 240 Occ=0.000000D+00 E= 1.468560D+00
MO Center= -1.6D+00, 7.5D-01, -9.6D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 7.069645 10 C s 68 6.388037 3 O s
40 -4.467573 2 C px 6 -4.281018 1 C s
242 -4.302414 9 C s 304 3.966190 11 C s
126 3.851839 5 C s 10 3.760346 1 C s
215 -3.743908 8 C py 29 -3.480330 1 C dzz
Vector 241 Occ=0.000000D+00 E= 1.482768D+00
MO Center= 2.1D-01, 3.9D-01, 1.7D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -7.700100 9 C s 128 7.076991 5 C py
271 6.749399 10 C s 39 6.294328 2 C s
184 6.186132 7 C s 126 5.505441 5 C s
215 -5.262094 8 C py 156 4.705889 6 C px
157 4.317222 6 C py 185 4.335409 7 C px
Vector 242 Occ=0.000000D+00 E= 1.517236D+00
MO Center= 4.5D-01, 6.2D-01, 2.6D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 29.568043 5 C s 271 -25.636092 10 C s
155 -23.565540 6 C s 242 14.477982 9 C s
184 12.477819 7 C s 213 -10.405559 8 C s
304 -8.853795 11 C s 188 8.653183 7 C s
159 8.351385 6 C s 190 -7.637066 7 C py
Vector 243 Occ=0.000000D+00 E= 1.520408D+00
MO Center= 3.1D-02, 5.8D-01, -4.3D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.901365 5 C s 271 -12.357717 10 C s
300 11.571522 11 C s 39 11.290015 2 C s
14 -10.620139 1 C s 43 8.228601 2 C s
242 8.198381 9 C s 155 -8.110687 6 C s
101 -7.409870 4 O s 10 -6.178963 1 C s
Vector 244 Occ=0.000000D+00 E= 1.523980D+00
MO Center= 9.4D-01, 1.4D+00, 3.2D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 12.479603 7 C s 155 -10.893363 6 C s
213 -10.630112 8 C s 126 9.640839 5 C s
271 -6.806873 10 C s 272 6.621673 10 C px
128 -5.809510 5 C py 304 4.962768 11 C s
39 4.444469 2 C s 131 -4.094800 5 C px
Vector 245 Occ=0.000000D+00 E= 1.545622D+00
MO Center= 2.3D-01, -3.6D-01, 6.0D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 19.310333 5 C s 271 -12.035647 10 C s
300 9.799495 11 C s 273 -7.422646 10 C py
128 -7.032899 5 C py 362 -6.771182 13 O s
272 6.435516 10 C px 10 -6.024215 1 C s
301 -5.438701 11 C px 329 5.396735 12 O s
Vector 246 Occ=0.000000D+00 E= 1.554564D+00
MO Center= -1.9D-01, -4.3D-02, -1.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 20.548808 5 C s 271 -18.587359 10 C s
242 16.450622 9 C s 213 -12.040309 8 C s
155 -11.526161 6 C s 273 -11.002076 10 C py
127 10.926304 5 C px 184 10.828103 7 C s
10 8.918352 1 C s 14 5.879529 1 C s
Vector 247 Occ=0.000000D+00 E= 1.560747D+00
MO Center= 1.2D-01, 7.0D-01, 8.0D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.681735 5 C s 188 9.492563 7 C s
271 -9.390242 10 C s 272 8.714382 10 C px
304 -7.934190 11 C s 39 6.582644 2 C s
10 -6.510503 1 C s 14 -6.348173 1 C s
128 -5.858552 5 C py 184 -5.535504 7 C s
Vector 248 Occ=0.000000D+00 E= 1.565679D+00
MO Center= -1.3D+00, 3.8D-01, 3.0D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.634180 1 C s 43 -10.495994 2 C s
155 10.460223 6 C s 217 10.014564 8 C s
272 8.398500 10 C px 128 -7.892535 5 C py
159 -6.382901 6 C s 160 -5.885212 6 C px
127 -4.299662 5 C px 131 4.165296 5 C px
Vector 249 Occ=0.000000D+00 E= 1.587338D+00
MO Center= 4.1D-01, -4.0D-01, 1.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 15.769665 9 C s 217 15.387279 8 C s
213 -11.470247 8 C s 273 10.908906 10 C py
159 -10.683489 6 C s 160 -9.646428 6 C px
184 8.715881 7 C s 14 -7.843593 1 C s
128 7.013907 5 C py 127 -6.724397 5 C px
Vector 250 Occ=0.000000D+00 E= 1.605888D+00
MO Center= -9.9D-01, 4.9D-02, 6.9D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 14.019572 10 C px 128 -12.207219 5 C py
126 11.457293 5 C s 39 -8.098943 2 C s
242 -8.088859 9 C s 273 -7.838703 10 C py
14 -7.641158 1 C s 271 -7.274051 10 C s
243 6.503321 9 C px 217 -6.261075 8 C s
Vector 251 Occ=0.000000D+00 E= 1.633028D+00
MO Center= -4.8D-01, -4.4D-01, -1.7D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 18.144460 6 C s 126 -14.555031 5 C s
184 -12.929068 7 C s 242 -12.627833 9 C s
213 10.888229 8 C s 271 8.444561 10 C s
127 -8.099992 5 C px 10 7.909992 1 C s
97 -7.492511 4 O s 157 -6.302444 6 C py
Vector 252 Occ=0.000000D+00 E= 1.646114D+00
MO Center= 3.0D-01, -8.7D-01, -1.1D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.380397 1 C s 271 -4.927881 10 C s
300 4.703920 11 C s 97 -3.204794 4 O s
329 3.201220 12 O s 184 -3.169383 7 C s
101 -3.064168 4 O s 40 2.967112 2 C px
302 2.699344 11 C py 14 -2.497932 1 C s
Vector 253 Occ=0.000000D+00 E= 1.657020D+00
MO Center= 9.5D-01, -9.1D-01, -5.5D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 10.324371 10 C px 242 -8.956271 9 C s
271 8.745317 10 C s 128 -8.509844 5 C py
243 7.473735 9 C px 155 7.311420 6 C s
126 -6.080980 5 C s 300 -5.428904 11 C s
157 -5.346687 6 C py 97 -5.046768 4 O s
Vector 254 Occ=0.000000D+00 E= 1.676031D+00
MO Center= 5.1D-01, 4.0D-01, 1.7D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 12.925113 5 C s 271 -10.814753 10 C s
272 7.119932 10 C px 128 -5.365651 5 C py
302 4.900399 11 C py 10 -3.658625 1 C s
184 3.535388 7 C s 39 3.515859 2 C s
329 3.088566 12 O s 101 -2.826797 4 O s
Vector 255 Occ=0.000000D+00 E= 1.691755D+00
MO Center= 8.9D-01, 5.3D-01, 2.6D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
273 7.515719 10 C py 14 -5.178950 1 C s
128 5.165518 5 C py 43 5.077265 2 C s
127 -4.931377 5 C px 271 4.758819 10 C s
126 -4.590564 5 C s 156 4.459125 6 C px
300 4.212489 11 C s 185 2.931152 7 C px
Vector 256 Occ=0.000000D+00 E= 1.711429D+00
MO Center= -1.1D+00, 4.2D-01, -6.5D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.250057 2 C s 101 -6.841443 4 O s
126 6.643229 5 C s 10 -5.996690 1 C s
35 -4.870895 2 C s 6 4.777556 1 C s
304 -4.798719 11 C s 188 4.585559 7 C s
14 3.833289 1 C s 58 -3.794527 2 C dzz
Vector 257 Occ=0.000000D+00 E= 1.731511D+00
MO Center= -6.6D-01, 1.9D-01, 2.0D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 11.658675 5 C s 271 -8.659250 10 C s
217 6.759018 8 C s 184 6.631979 7 C s
155 -6.214917 6 C s 160 -6.069830 6 C px
242 5.445037 9 C s 39 5.085327 2 C s
188 4.630030 7 C s 127 4.403227 5 C px
Vector 258 Occ=0.000000D+00 E= 1.770340D+00
MO Center= 7.0D-01, 6.0D-01, 2.2D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 -5.731314 5 C px 39 5.657832 2 C s
273 4.769684 10 C py 101 -4.589017 4 O s
97 -4.171821 4 O s 14 -3.515912 1 C s
155 3.495121 6 C s 43 3.408856 2 C s
300 2.931440 11 C s 439 2.796223 20 H s
Vector 259 Occ=0.000000D+00 E= 1.785195D+00
MO Center= -6.3D-01, -2.0D-01, -8.4D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 4.157246 10 C s 43 -2.970618 2 C s
155 2.709225 6 C s 128 2.288743 5 C py
10 2.179759 1 C s 101 -2.047411 4 O s
169 -2.021171 6 C dxx 14 1.941908 1 C s
213 1.855249 8 C s 304 -1.724668 11 C s
Vector 260 Occ=0.000000D+00 E= 1.830387D+00
MO Center= -1.0D+00, 7.2D-01, -3.2D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 5.752825 9 C s 272 -5.032958 10 C px
128 3.904211 5 C py 271 -3.515477 10 C s
126 2.973607 5 C s 243 -2.826674 9 C px
39 -2.769393 2 C s 14 2.407318 1 C s
301 2.400553 11 C px 43 -2.372686 2 C s
Vector 261 Occ=0.000000D+00 E= 1.855711D+00
MO Center= -2.8D-01, -1.0D+00, -9.0D-03, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.118571 5 C s 155 -4.692224 6 C s
128 4.597356 5 C py 217 3.979997 8 C s
39 3.250528 2 C s 157 3.217417 6 C py
159 -2.927298 6 C s 300 2.842816 11 C s
362 -2.747441 13 O s 14 -2.726732 1 C s
Vector 262 Occ=0.000000D+00 E= 1.890885D+00
MO Center= -6.0D-01, -3.1D-01, -2.5D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.323481 4 O s 217 5.268850 8 C s
126 -4.510343 5 C s 160 -3.912850 6 C px
450 -3.791390 21 H s 188 3.657555 7 C s
271 3.600707 10 C s 362 3.503805 13 O s
300 -3.292696 11 C s 43 -3.111237 2 C s
Vector 263 Occ=0.000000D+00 E= 1.927363D+00
MO Center= 1.5D+00, 2.0D-01, 2.5D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 7.224278 10 C px 128 -6.204583 5 C py
126 6.075296 5 C s 273 -4.692345 10 C py
185 -4.280578 7 C px 271 -4.296797 10 C s
242 -4.166037 9 C s 156 -4.097937 6 C px
213 3.966636 8 C s 243 3.945764 9 C px
Vector 264 Occ=0.000000D+00 E= 1.956579D+00
MO Center= 7.4D-01, -3.8D-01, -6.6D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 5.619306 9 C s 215 3.500455 8 C py
273 -3.345255 10 C py 185 -3.163781 7 C px
228 3.008569 8 C dxy 213 -2.892297 8 C s
155 -2.765504 6 C s 244 2.537901 9 C py
317 -2.430817 11 C dyy 314 -2.375164 11 C dxx
Vector 265 Occ=0.000000D+00 E= 1.983025D+00
MO Center= 1.2D+00, -6.0D-01, 1.1D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 8.178659 9 C s 213 -5.720172 8 C s
271 -5.487496 10 C s 257 5.410380 9 C dxy
286 4.112498 10 C dxy 273 -3.488717 10 C py
228 3.250753 8 C dxy 244 3.115826 9 C py
126 3.087229 5 C s 256 2.696206 9 C dxx
Vector 266 Occ=0.000000D+00 E= 2.026361D+00
MO Center= 1.5D+00, 1.4D+00, 4.5D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 13.106371 7 C s 155 -10.355677 6 C s
213 -9.967053 8 C s 242 7.972040 9 C s
199 -5.987879 7 C dxy 127 5.199760 5 C px
170 -5.107260 6 C dxy 214 5.107907 8 C px
156 -4.735828 6 C px 272 -4.670891 10 C px
Vector 267 Occ=0.000000D+00 E= 2.040720D+00
MO Center= 1.8D+00, -1.8D-01, 1.3D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 4.736103 8 C s 213 3.523291 8 C s
286 3.306449 10 C dxy 256 -2.788912 9 C dxx
159 -2.617796 6 C s 257 2.338812 9 C dxy
230 2.278031 8 C dyy 244 -2.146767 9 C py
160 -2.075803 6 C px 155 -2.031059 6 C s
Vector 268 Occ=0.000000D+00 E= 2.043633D+00
MO Center= -1.2D+00, 8.8D-01, -2.4D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.761962 6 C s 128 -5.208733 5 C py
242 -4.896333 9 C s 213 4.360633 8 C s
272 3.918533 10 C px 126 -3.588072 5 C s
157 -3.332803 6 C py 184 -3.308182 7 C s
304 -3.019093 11 C s 217 -2.887494 8 C s
Vector 269 Occ=0.000000D+00 E= 2.076062D+00
MO Center= -1.0D+00, -2.0D-01, -2.2D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 2.009256 10 C dxx 271 1.928915 10 C s
213 1.815728 8 C s 143 -1.669926 5 C dyy
362 -1.558555 13 O s 242 -1.547548 9 C s
101 1.399414 4 O s 184 -1.394904 7 C s
217 -1.397820 8 C s 316 1.377422 11 C dxz
Vector 270 Occ=0.000000D+00 E= 2.092869D+00
MO Center= 3.7D-01, -5.9D-01, 1.6D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 8.361529 6 C s 213 7.385218 8 C s
184 -7.277461 7 C s 242 -6.965509 9 C s
300 6.061003 11 C s 127 -5.137550 5 C px
288 4.518407 10 C dyy 238 -4.481546 9 C s
285 4.441504 10 C dxx 272 4.368412 10 C px
Vector 271 Occ=0.000000D+00 E= 2.125465D+00
MO Center= -1.1D+00, 2.0D-01, -3.2D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.117626 8 C s 97 4.926899 4 O s
160 -4.093455 6 C px 101 3.636946 4 O s
159 -3.348097 6 C s 10 -3.282316 1 C s
188 2.692488 7 C s 54 2.660783 2 C dxy
99 2.375426 4 O py 131 2.352526 5 C px
Vector 272 Occ=0.000000D+00 E= 2.164334D+00
MO Center= -3.0D-01, -6.0D-01, 1.5D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
273 4.785847 10 C py 271 4.651162 10 C s
128 4.550297 5 C py 288 4.109154 10 C dyy
439 4.090909 20 H s 127 -3.844247 5 C px
259 -3.817824 9 C dyy 126 -3.432383 5 C s
227 3.205778 8 C dxx 140 -3.008973 5 C dxx
Vector 273 Occ=0.000000D+00 E= 2.203187D+00
MO Center= 2.7D-01, -1.8D+00, -1.3D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 3.312217 11 C s 273 3.006312 10 C py
97 2.960820 4 O s 127 -2.383527 5 C px
131 -2.387009 5 C px 140 -2.194038 5 C dxx
172 2.147010 6 C dyy 288 2.107866 10 C dyy
40 -2.087757 2 C px 122 -2.061394 5 C s
Vector 274 Occ=0.000000D+00 E= 2.209687D+00
MO Center= 3.9D-01, 3.8D-01, 2.9D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 5.654417 6 C s 180 -5.546388 7 C s
409 -5.395308 17 H s 169 5.346632 6 C dxx
201 -5.070947 7 C dyy 419 4.884569 18 H s
172 4.708927 6 C dyy 97 4.582127 4 O s
257 -4.060470 9 C dxy 126 4.028958 5 C s
Vector 275 Occ=0.000000D+00 E= 2.272244D+00
MO Center= 8.1D-01, 3.7D-01, 3.3D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 10.194699 8 C dxx 429 -9.083593 19 H s
209 7.545270 8 C s 439 6.595837 20 H s
259 -6.213635 9 C dyy 201 -5.530817 7 C dyy
238 -5.526471 9 C s 419 5.005570 18 H s
180 -4.946836 7 C s 213 -4.701112 8 C s
Vector 276 Occ=0.000000D+00 E= 2.293032D+00
MO Center= -1.2D-03, 3.2D-02, 2.1D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
419 -6.957834 18 H s 201 6.698686 7 C dyy
227 -6.252519 8 C dxx 180 5.727636 7 C s
429 5.373754 19 H s 43 5.326721 2 C s
209 -4.894468 8 C s 199 4.647041 7 C dxy
14 -4.424205 1 C s 151 -4.381785 6 C s
Vector 277 Occ=0.000000D+00 E= 2.379199D+00
MO Center= 5.0D-01, -2.8D-01, 2.5D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 10.849303 6 C dxy 419 -9.892852 18 H s
184 -9.440639 7 C s 199 9.397769 7 C dxy
409 8.913006 17 H s 227 -8.448651 8 C dxx
429 8.228460 19 H s 201 7.731689 7 C dyy
213 7.265746 8 C s 257 -7.028117 9 C dxy
Vector 278 Occ=0.000000D+00 E= 2.398497D+00
MO Center= -3.8D-01, -1.3D+00, 9.1D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 11.495421 13 O s 449 -6.116558 21 H s
97 -4.955302 4 O s 360 4.729469 13 O py
242 4.593803 9 C s 213 -3.671071 8 C s
271 3.595402 10 C s 439 3.528164 20 H s
227 3.209722 8 C dxx 429 -3.164479 19 H s
Vector 279 Occ=0.000000D+00 E= 2.455678D+00
MO Center= -4.3D-01, -2.8D-01, 1.6D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.215253 5 C s 213 -7.265096 8 C s
184 7.197770 7 C s 170 -6.478970 6 C dxy
199 -5.539501 7 C dxy 419 5.296307 18 H s
257 5.126300 9 C dxy 155 -5.082898 6 C s
429 -4.904544 19 H s 409 -4.832226 17 H s
Vector 280 Occ=0.000000D+00 E= 2.477988D+00
MO Center= -1.3D-01, -8.9D-01, 1.3D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 5.911488 9 C dxy 286 5.841995 10 C dxy
358 4.607485 13 O s 242 3.694365 9 C s
439 3.573117 20 H s 14 3.336678 1 C s
126 -3.308488 5 C s 301 2.654919 11 C px
97 2.622358 4 O s 98 2.564209 4 O px
Vector 281 Occ=0.000000D+00 E= 2.506860D+00
MO Center= -1.1D+00, 4.0D-01, -5.5D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.298778 4 O s 155 -8.835906 6 C s
358 7.373500 13 O s 127 6.462918 5 C px
170 -5.310567 6 C dxy 184 5.142055 7 C s
409 -5.134304 17 H s 242 5.069429 9 C s
273 -4.662564 10 C py 140 -4.317705 5 C dxx
Vector 282 Occ=0.000000D+00 E= 2.586709D+00
MO Center= -6.0D-01, 3.2D-01, -6.9D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.321891 3 O s 329 5.421918 12 O s
242 4.533812 9 C s 213 -3.867824 8 C s
217 -3.730958 8 C s 227 3.506541 8 C dxx
184 3.378432 7 C s 238 -3.171736 9 C s
155 -3.104618 6 C s 429 -3.118873 19 H s
Vector 283 Occ=0.000000D+00 E= 2.617728D+00
MO Center= 5.9D-02, -9.7D-01, -5.0D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 8.819553 12 O s 68 -6.906634 3 O s
43 -4.903612 2 C s 126 4.423186 5 C s
14 4.023481 1 C s 213 -3.947719 8 C s
227 3.712144 8 C dxx 302 3.710757 11 C py
439 3.595409 20 H s 257 3.385071 9 C dxy
Vector 284 Occ=0.000000D+00 E= 2.635039D+00
MO Center= -1.3D+00, 6.1D-01, -1.9D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.276860 3 O s 155 3.265221 6 C s
14 3.140017 1 C s 358 -3.132123 13 O s
170 2.904901 6 C dxy 272 2.829697 10 C px
141 2.802890 5 C dxy 242 -2.803956 9 C s
140 2.514257 5 C dxx 409 2.470914 17 H s
Vector 285 Occ=0.000000D+00 E= 2.664641D+00
MO Center= 5.6D-01, -9.5D-01, -1.7D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 6.086936 12 O s 126 4.225566 5 C s
314 -3.476357 11 C dxx 140 -3.172528 5 C dxx
217 3.091220 8 C s 296 -2.954094 11 C s
331 2.766367 12 O py 159 -2.421005 6 C s
242 -2.355335 9 C s 301 -2.364095 11 C px
Vector 286 Occ=0.000000D+00 E= 2.684348D+00
MO Center= 1.4D+00, -2.4D-01, 1.3D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 -2.529291 12 O s 217 -2.506203 8 C s
14 2.441354 1 C s 314 2.262856 11 C dxx
126 -2.170386 5 C s 286 2.027106 10 C dxy
44 1.820532 2 C px 257 1.721260 9 C dxy
302 -1.685735 11 C py 429 -1.678089 19 H s
Vector 287 Occ=0.000000D+00 E= 2.709926D+00
MO Center= -4.3D-01, -1.1D+00, 7.1D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
450 4.197331 21 H s 304 4.162566 11 C s
315 -4.130077 11 C dxy 362 -3.724686 13 O s
188 -3.358634 7 C s 449 -2.789250 21 H s
68 2.458706 3 O s 285 -2.153587 10 C dxx
141 2.112611 5 C dxy 217 -2.032679 8 C s
Vector 288 Occ=0.000000D+00 E= 2.777897D+00
MO Center= -2.4D+00, 2.3D-01, 1.2D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 2.980620 8 C s 358 -2.840329 13 O s
304 -2.749700 11 C s 379 -2.754225 14 H s
188 2.623686 7 C s 362 2.541972 13 O s
131 2.368535 5 C px 130 -2.078047 5 C s
389 1.950724 15 H s 160 -1.928008 6 C px
Vector 289 Occ=0.000000D+00 E= 2.825423D+00
MO Center= 1.8D+00, 1.0D+00, 3.4D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 1.981675 8 C s 159 -1.301446 6 C s
160 -1.300365 6 C px 183 -1.161746 7 C pz
39 -1.089740 2 C s 179 0.867230 7 C pz
241 0.863490 9 C pz 161 -0.822715 6 C py
131 0.813342 5 C px 189 -0.809636 7 C px
Vector 290 Occ=0.000000D+00 E= 2.835297D+00
MO Center= -4.0D-01, 6.6D-01, -8.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.161557 8 C s 159 -4.314633 6 C s
14 3.783111 1 C s 160 -3.428224 6 C px
131 3.235479 5 C px 97 -3.000905 4 O s
43 -2.724471 2 C s 399 -2.552641 16 H s
189 -2.509126 7 C px 190 2.312288 7 C py
Vector 291 Occ=0.000000D+00 E= 2.844885D+00
MO Center= -8.3D-02, 8.0D-01, 1.8D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.383939 8 C s 159 -4.428711 6 C s
43 -3.681742 2 C s 160 -3.275854 6 C px
189 -2.743945 7 C px 399 -2.606190 16 H s
190 2.400187 7 C py 14 2.354614 1 C s
161 -2.001456 6 C py 213 1.968617 8 C s
Vector 292 Occ=0.000000D+00 E= 2.864313D+00
MO Center= 3.9D-01, -4.2D-01, 1.9D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 3.787143 8 C s 43 -3.415627 2 C s
14 3.239496 1 C s 358 2.807575 13 O s
450 -2.393824 21 H s 155 2.282414 6 C s
188 2.219249 7 C s 429 2.127413 19 H s
304 -2.036425 11 C s 273 -1.945235 10 C py
Vector 293 Occ=0.000000D+00 E= 2.871221D+00
MO Center= 1.7D+00, 8.9D-01, 2.7D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 4.553645 8 C s 188 4.453347 7 C s
97 -3.624856 4 O s 271 3.389335 10 C s
429 3.140560 19 H s 304 -3.095379 11 C s
127 -2.887439 5 C px 419 2.632231 18 H s
409 2.474256 17 H s 160 -2.305843 6 C px
Vector 294 Occ=0.000000D+00 E= 2.898591D+00
MO Center= -1.8D-01, -6.6D-01, 1.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
450 2.920631 21 H s 39 -2.304644 2 C s
101 2.192104 4 O s 14 -2.027819 1 C s
358 -2.005523 13 O s 126 -1.914531 5 C s
217 -1.907466 8 C s 188 -1.809441 7 C s
399 -1.606835 16 H s 317 1.373790 11 C dyy
Vector 295 Occ=0.000000D+00 E= 2.912965D+00
MO Center= -1.0D+00, 5.5D-01, -2.1D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
450 2.243426 21 H s 188 -1.898095 7 C s
217 -1.668840 8 C s 271 -1.557265 10 C s
304 1.542911 11 C s 43 1.521749 2 C s
97 1.505609 4 O s 126 1.473434 5 C s
160 1.458353 6 C px 103 1.301882 4 O py
Vector 296 Occ=0.000000D+00 E= 2.930271D+00
MO Center= 2.1D-01, -4.3D-01, -4.7D-03, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 5.175060 8 C s 160 -3.265148 6 C px
188 2.770333 7 C s 155 2.703646 6 C s
14 2.446560 1 C s 159 -2.448624 6 C s
101 2.434586 4 O s 131 2.307306 5 C px
39 -2.128868 2 C s 130 -2.098876 5 C s
Vector 297 Occ=0.000000D+00 E= 2.975198D+00
MO Center= -1.2D+00, 3.3D-01, -1.3D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.546175 1 C s 43 -5.412864 2 C s
97 -2.913764 4 O s 39 2.563113 2 C s
44 2.303292 2 C px 68 -2.181644 3 O s
389 2.021077 15 H s 399 1.978209 16 H s
6 -1.778207 1 C s 188 -1.539103 7 C s
Vector 298 Occ=0.000000D+00 E= 2.989190D+00
MO Center= -4.4D-01, 3.0D-01, 7.6D-03, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.134643 2 C s 14 -6.448578 1 C s
131 2.460665 5 C px 68 2.200577 3 O s
184 -2.203405 7 C s 419 -2.156669 18 H s
188 1.851177 7 C s 130 -1.701352 5 C s
6 1.562510 1 C s 213 1.508222 8 C s
Vector 299 Occ=0.000000D+00 E= 3.001389D+00
MO Center= 1.5D+00, 5.8D-01, 2.8D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 5.167249 10 C s 126 -4.281776 5 C s
273 3.251300 10 C py 127 -3.102339 5 C px
429 -2.865235 19 H s 419 2.742390 18 H s
409 2.716629 17 H s 439 -2.494193 20 H s
156 2.348759 6 C px 244 -2.301861 9 C py
Vector 300 Occ=0.000000D+00 E= 3.065915D+00
MO Center= 1.4D+00, 7.2D-01, 2.9D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.703862 6 C s 242 3.568241 9 C s
244 2.803904 9 C py 409 2.786326 17 H s
97 2.699934 4 O s 184 -2.605191 7 C s
273 -2.274557 10 C py 157 -2.217993 6 C py
271 -2.034875 10 C s 156 1.901263 6 C px
Vector 301 Occ=0.000000D+00 E= 3.087108D+00
MO Center= -2.9D-01, 6.2D-01, 7.6D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.277804 5 C s 217 5.177189 8 C s
97 4.747180 4 O s 155 -4.754678 6 C s
68 -3.946551 3 O s 184 3.658194 7 C s
188 3.205397 7 C s 160 -3.125781 6 C px
10 -3.071632 1 C s 101 -2.930880 4 O s
Vector 302 Occ=0.000000D+00 E= 3.091982D+00
MO Center= 1.0D+00, 4.3D-01, 2.6D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 4.965209 9 C s 213 -3.615871 8 C s
439 3.516098 20 H s 155 3.406114 6 C s
217 -3.149519 8 C s 244 2.839993 9 C py
409 2.624746 17 H s 429 -2.535134 19 H s
214 2.456309 8 C px 157 -2.410145 6 C py
Vector 303 Occ=0.000000D+00 E= 3.130459D+00
MO Center= -1.1D+00, 9.6D-01, -2.1D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.098059 3 O s 72 -3.440409 3 O s
10 -2.945765 1 C s 43 2.697738 2 C s
379 2.711122 14 H s 389 2.675499 15 H s
39 2.048855 2 C s 217 1.953479 8 C s
242 1.508750 9 C s 184 1.476144 7 C s
Vector 304 Occ=0.000000D+00 E= 3.138408D+00
MO Center= 1.9D-02, 7.3D-01, 6.9D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.536824 4 O s 39 -2.264485 2 C s
68 1.827422 3 O s 131 -1.713500 5 C px
43 -1.673465 2 C s 155 -1.671858 6 C s
379 1.549020 14 H s 72 -1.337162 3 O s
101 1.296637 4 O s 127 1.185764 5 C px
Vector 305 Occ=0.000000D+00 E= 3.156214D+00
MO Center= -2.7D+00, 6.1D-01, -5.6D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
389 2.546636 15 H s 155 1.651323 6 C s
213 1.556727 8 C s 27 -1.088107 1 C dyy
39 -1.070972 2 C s 379 -1.051763 14 H s
10 -1.004312 1 C s 128 -0.986513 5 C py
242 -0.935537 9 C s 272 0.926314 10 C px
Vector 306 Occ=0.000000D+00 E= 3.163154D+00
MO Center= 4.0D-01, 3.8D-01, 2.1D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.555272 5 C s 97 6.028425 4 O s
242 5.519168 9 C s 155 -5.243076 6 C s
213 -4.607889 8 C s 271 -3.829525 10 C s
184 3.766999 7 C s 127 2.649107 5 C px
68 -2.547477 3 O s 157 2.437159 6 C py
Vector 307 Occ=0.000000D+00 E= 3.175156D+00
MO Center= 1.3D+00, 5.8D-01, 2.6D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.261001 5 C s 68 -1.560562 3 O s
43 -1.514441 2 C s 273 -1.263146 10 C py
131 -1.191465 5 C px 242 1.114303 9 C s
213 -1.102359 8 C s 155 -1.076975 6 C s
101 -1.052011 4 O s 127 1.044756 5 C px
Vector 308 Occ=0.000000D+00 E= 3.185274D+00
MO Center= -4.6D-01, 7.3D-01, 4.5D-03, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.947967 2 C s 68 3.644900 3 O s
10 3.411863 1 C s 39 2.539099 2 C s
127 2.346928 5 C px 379 -2.182816 14 H s
358 2.154664 13 O s 40 2.001406 2 C px
217 -1.991555 8 C s 97 1.952372 4 O s
Vector 309 Occ=0.000000D+00 E= 3.218084D+00
MO Center= 5.2D-01, -1.5D+00, -1.3D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 7.379708 12 O s 358 -4.547427 13 O s
272 2.573834 10 C px 362 2.362162 13 O s
126 2.239327 5 C s 333 -2.238690 12 O s
97 -2.198670 4 O s 305 2.172778 11 C px
348 -2.113615 12 O dzz 213 -1.978505 8 C s
Vector 310 Occ=0.000000D+00 E= 3.233806D+00
MO Center= -1.9D+00, 6.4D-01, -1.8D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.779825 3 O s 126 -3.310082 5 C s
329 -2.623452 12 O s 217 -2.370888 8 C s
10 -1.987119 1 C s 399 1.947650 16 H s
213 -1.769305 8 C s 159 1.500955 6 C s
39 -1.449963 2 C s 160 1.446669 6 C px
Vector 311 Occ=0.000000D+00 E= 3.251385D+00
MO Center= -5.7D-02, 4.8D-01, 2.9D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.534532 5 C s 97 5.311435 4 O s
127 4.197936 5 C px 184 3.524114 7 C s
271 -3.427551 10 C s 155 -3.294857 6 C s
68 3.054219 3 O s 101 -2.916502 4 O s
156 -2.453599 6 C px 409 -2.398927 17 H s
Vector 312 Occ=0.000000D+00 E= 3.284209D+00
MO Center= 1.2D+00, 6.1D-01, 2.2D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.834801 4 O s 127 2.589138 5 C px
213 -2.434005 8 C s 155 -2.117061 6 C s
43 2.041135 2 C s 271 -2.044847 10 C s
40 1.743861 2 C px 10 1.646037 1 C s
329 1.529508 12 O s 101 -1.463344 4 O s
Vector 313 Occ=0.000000D+00 E= 3.287478D+00
MO Center= -1.4D-02, -6.9D-01, 1.5D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 4.094755 12 O s 213 3.900810 8 C s
358 3.293966 13 O s 155 3.163484 6 C s
242 -3.121421 9 C s 184 -3.069897 7 C s
140 2.662297 5 C dxx 304 2.620364 11 C s
439 -2.379643 20 H s 429 2.331070 19 H s
Vector 314 Occ=0.000000D+00 E= 3.298442D+00
MO Center= 5.6D-01, -1.4D-02, 1.3D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.653112 6 C s 126 1.912036 5 C s
329 -1.516414 12 O s 101 -1.356697 4 O s
358 1.339205 13 O s 419 -1.305018 18 H s
14 1.227288 1 C s 286 -1.222902 10 C dxy
300 -1.220909 11 C s 242 -1.127279 9 C s
Vector 315 Occ=0.000000D+00 E= 3.315629D+00
MO Center= 1.2D+00, 5.2D-01, 1.6D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.376308 6 C s 184 -3.686422 7 C s
68 -3.229449 3 O s 358 2.484868 13 O s
43 -2.456277 2 C s 300 -2.442794 11 C s
14 2.286640 1 C s 97 -2.000455 4 O s
429 1.911903 19 H s 271 1.858891 10 C s
Vector 316 Occ=0.000000D+00 E= 3.330064D+00
MO Center= 1.0D+00, -1.3D-01, 1.8D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.674612 5 C s 273 -3.187129 10 C py
43 -2.998434 2 C s 128 -2.558856 5 C py
131 -2.481850 5 C px 217 -2.445003 8 C s
300 -2.329217 11 C s 39 -2.286536 2 C s
155 2.215799 6 C s 159 1.910868 6 C s
Vector 317 Occ=0.000000D+00 E= 3.340946D+00
MO Center= 7.1D-01, -2.1D-01, 1.3D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.971934 5 C s 217 2.949322 8 C s
213 -2.919590 8 C s 14 -2.148270 1 C s
329 1.966363 12 O s 272 1.835326 10 C px
188 1.641006 7 C s 184 -1.572302 7 C s
419 1.566810 18 H s 160 -1.460154 6 C px
Vector 318 Occ=0.000000D+00 E= 3.346411D+00
MO Center= 1.1D-01, 2.3D-01, 3.4D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.201362 5 C s 273 -3.244334 10 C py
272 2.725984 10 C px 128 -2.315948 5 C py
127 1.728818 5 C px 188 1.694650 7 C s
184 -1.645705 7 C s 358 -1.644025 13 O s
301 -1.606217 11 C px 271 -1.491174 10 C s
Vector 319 Occ=0.000000D+00 E= 3.362568D+00
MO Center= 4.9D-01, 2.8D-01, 1.0D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.548609 9 C s 271 -3.379486 10 C s
126 -2.909494 5 C s 243 -2.798621 9 C px
184 2.772793 7 C s 272 -2.773913 10 C px
217 -2.569425 8 C s 429 -2.540148 19 H s
214 2.171006 8 C px 157 -1.610116 6 C py
Vector 320 Occ=0.000000D+00 E= 3.376772D+00
MO Center= 4.1D-01, -5.7D-01, 4.1D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.872140 5 C s 213 -3.199358 8 C s
272 2.565195 10 C px 157 2.073602 6 C py
409 -1.864874 17 H s 39 -1.752176 2 C s
329 -1.759311 12 O s 242 -1.688039 9 C s
419 1.624680 18 H s 68 1.586481 3 O s
Vector 321 Occ=0.000000D+00 E= 3.406704D+00
MO Center= 1.2D+00, 2.9D-01, 2.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.375249 6 C s 242 -6.298799 9 C s
271 -5.385085 10 C s 128 -4.273301 5 C py
213 3.652678 8 C s 272 3.669655 10 C px
157 -3.101085 6 C py 358 -2.486328 13 O s
126 -2.345984 5 C s 419 -2.200243 18 H s
Vector 322 Occ=0.000000D+00 E= 3.410087D+00
MO Center= 5.4D-01, 6.3D-01, 2.0D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.168295 5 C s 155 -3.973300 6 C s
304 3.372442 11 C s 184 2.950862 7 C s
127 2.904852 5 C px 271 -2.901268 10 C s
190 2.339283 7 C py 273 -2.047112 10 C py
159 -1.977493 6 C s 188 -1.959958 7 C s
Vector 323 Occ=0.000000D+00 E= 3.427603D+00
MO Center= 6.3D-01, 3.4D-01, 1.5D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 4.380042 13 O s 329 -3.508495 12 O s
155 2.962006 6 C s 244 2.838608 9 C py
131 -2.225959 5 C px 242 2.219637 9 C s
243 -2.123904 9 C px 214 2.056368 8 C px
218 2.034075 8 C px 157 -1.988082 6 C py
Vector 324 Occ=0.000000D+00 E= 3.437737D+00
MO Center= 9.8D-01, 6.6D-01, 2.5D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 5.056319 10 C s 273 2.870788 10 C py
127 -2.166366 5 C px 217 1.866763 8 C s
126 -1.823728 5 C s 128 1.736100 5 C py
419 1.624291 18 H s 101 -1.599460 4 O s
161 -1.583648 6 C py 440 -1.587819 20 H s
Vector 325 Occ=0.000000D+00 E= 3.451848D+00
MO Center= 3.4D-01, -7.5D-02, 1.1D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.683248 7 C s 126 6.156160 5 C s
213 -6.130612 8 C s 300 4.176156 11 C s
159 -3.645880 6 C s 217 3.529022 8 C s
409 -3.494281 17 H s 358 3.407084 13 O s
140 -2.797754 5 C dxx 271 -2.745053 10 C s
Vector 326 Occ=0.000000D+00 E= 3.466221D+00
MO Center= 6.6D-01, -6.6D-02, 1.1D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -3.008871 9 C s 10 2.940771 1 C s
126 2.315666 5 C s 127 2.309445 5 C px
156 -2.185271 6 C px 213 2.084223 8 C s
271 -1.990178 10 C s 272 1.923149 10 C px
97 1.806826 4 O s 40 1.704276 2 C px
Vector 327 Occ=0.000000D+00 E= 3.468549D+00
MO Center= 9.4D-01, 1.9D-01, 1.4D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.274253 7 C s 68 2.372952 3 O s
213 -2.348371 8 C s 409 -2.226982 17 H s
217 2.209671 8 C s 300 1.899683 11 C s
160 -1.862061 6 C px 156 -1.849796 6 C px
186 -1.810755 7 C py 273 1.731796 10 C py
Vector 328 Occ=0.000000D+00 E= 3.485570D+00
MO Center= -2.3D+00, 8.5D-01, -8.8D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.938952 1 C s 126 -4.654122 5 C s
11 3.562927 1 C px 39 -3.541285 2 C s
68 3.069846 3 O s 40 2.846241 2 C px
271 2.495726 10 C s 156 2.341699 6 C px
7 1.847343 1 C px 35 -1.818605 2 C s
Vector 329 Occ=0.000000D+00 E= 3.502568D+00
MO Center= 2.5D-01, 5.8D-01, 1.3D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.133127 5 C s 242 -4.727218 9 C s
213 4.141657 8 C s 68 -3.022767 3 O s
272 2.527353 10 C px 227 -2.236044 8 C dxx
301 -2.084052 11 C px 419 -2.086933 18 H s
439 -1.955471 20 H s 315 -1.942204 11 C dxy
Vector 330 Occ=0.000000D+00 E= 3.506359D+00
MO Center= 3.6D-01, 7.0D-01, 1.6D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.466647 1 C s 155 3.335173 6 C s
39 -2.893482 2 C s 14 2.134241 1 C s
271 -1.910224 10 C s 11 1.795960 1 C px
128 -1.801757 5 C py 126 -1.741184 5 C s
156 -1.576010 6 C px 242 1.449791 9 C s
Vector 331 Occ=0.000000D+00 E= 3.538166D+00
MO Center= -6.1D-01, 4.1D-01, -1.2D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
273 3.316512 10 C py 358 2.853184 13 O s
127 -2.410640 5 C px 217 -2.130133 8 C s
155 -2.083248 6 C s 300 2.081544 11 C s
131 -1.920291 5 C px 160 1.749800 6 C px
159 1.609641 6 C s 213 1.568789 8 C s
Vector 332 Occ=0.000000D+00 E= 3.548134D+00
MO Center= 1.8D-01, 1.2D-01, 1.1D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.657778 7 C s 242 7.841040 9 C s
155 -7.375703 6 C s 213 -6.594934 8 C s
271 -4.918507 10 C s 304 4.885306 11 C s
300 4.449532 11 C s 272 -3.861149 10 C px
214 3.269424 8 C px 188 -3.229480 7 C s
Vector 333 Occ=0.000000D+00 E= 3.565129D+00
MO Center= -4.3D-01, 7.1D-01, 1.1D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 3.940320 10 C px 126 3.598078 5 C s
300 3.301806 11 C s 127 -3.174992 5 C px
217 3.042172 8 C s 101 -2.404853 4 O s
128 -2.211984 5 C py 155 2.146470 6 C s
242 -1.950237 9 C s 159 -1.801981 6 C s
Vector 334 Occ=0.000000D+00 E= 3.567025D+00
MO Center= 9.3D-01, 3.8D-01, 2.0D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.015240 4 O s 300 -3.809760 11 C s
184 -3.498911 7 C s 127 3.435509 5 C px
273 -3.430762 10 C py 14 3.249814 1 C s
10 2.351017 1 C s 272 -2.329151 10 C px
101 2.162285 4 O s 186 2.167522 7 C py
Vector 335 Occ=0.000000D+00 E= 3.586077D+00
MO Center= -3.6D-01, 4.8D-01, 2.5D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.845852 4 O s 68 -2.011419 3 O s
213 2.000861 8 C s 217 1.702772 8 C s
42 -1.648210 2 C pz 39 -1.607550 2 C s
300 1.553012 11 C s 273 1.538634 10 C py
379 -1.535771 14 H s 131 1.456340 5 C px
Vector 336 Occ=0.000000D+00 E= 3.592069D+00
MO Center= 1.1D+00, 7.1D-01, 2.2D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.679273 3 O s 97 -2.499546 4 O s
155 2.451438 6 C s 184 -2.347320 7 C s
242 -1.868623 9 C s 101 -1.648477 4 O s
126 1.601513 5 C s 272 1.557708 10 C px
301 -1.529977 11 C px 42 1.432999 2 C pz
Vector 337 Occ=0.000000D+00 E= 3.598596D+00
MO Center= -1.0D+00, 4.4D-01, 5.0D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 2.326778 8 C s 379 2.126877 14 H s
9 -1.776796 1 C pz 126 -1.763419 5 C s
271 -1.732398 10 C s 14 1.632187 1 C s
43 -1.539206 2 C s 184 -1.392859 7 C s
244 -1.387951 9 C py 389 -1.339027 15 H s
Vector 338 Occ=0.000000D+00 E= 3.612195D+00
MO Center= -4.0D-01, 4.1D-01, 9.5D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 4.467130 11 C s 271 -3.676505 10 C s
273 2.769294 10 C py 126 -2.238101 5 C s
43 1.649524 2 C s 170 1.606802 6 C dxy
14 -1.560359 1 C s 302 1.567230 11 C py
450 1.516388 21 H s 128 -1.494001 5 C py
Vector 339 Occ=0.000000D+00 E= 3.619546D+00
MO Center= -6.3D-01, 1.4D-01, 3.8D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.981123 5 C s 300 -3.682779 11 C s
273 -3.202690 10 C py 184 2.462934 7 C s
379 -2.194734 14 H s 43 -2.135414 2 C s
409 -2.084366 17 H s 14 1.866337 1 C s
329 1.755939 12 O s 301 -1.719802 11 C px
Vector 340 Occ=0.000000D+00 E= 3.634400D+00
MO Center= -1.7D+00, 5.2D-01, -1.8D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -4.332414 5 C s 97 4.241992 4 O s
399 3.008946 16 H s 213 2.891610 8 C s
272 -2.873341 10 C px 184 -2.346193 7 C s
358 1.953734 13 O s 8 -1.782850 1 C py
68 1.731856 3 O s 12 -1.699856 1 C py
Vector 341 Occ=0.000000D+00 E= 3.638566D+00
MO Center= 5.3D-01, 1.3D-01, 1.0D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 5.256212 9 C s 155 -4.772879 6 C s
300 -4.559695 11 C s 272 -3.695249 10 C px
273 -3.515928 10 C py 126 3.409922 5 C s
358 2.874644 13 O s 128 2.460279 5 C py
243 -2.312576 9 C px 302 -2.293282 11 C py
Vector 342 Occ=0.000000D+00 E= 3.650119D+00
MO Center= 4.5D-01, 4.0D-01, 1.2D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.586580 4 O s 126 3.472480 5 C s
358 -2.666619 13 O s 409 -2.466778 17 H s
151 2.433305 6 C s 155 -2.404165 6 C s
329 2.246857 12 O s 14 -2.216538 1 C s
419 2.013267 18 H s 172 1.937821 6 C dyy
Vector 343 Occ=0.000000D+00 E= 3.666493D+00
MO Center= -3.7D-01, 4.7D-01, 1.3D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 5.130020 8 C s 160 -3.558265 6 C px
126 3.346977 5 C s 213 3.108141 8 C s
170 -3.071028 6 C dxy 188 3.044575 7 C s
159 -3.004274 6 C s 184 -2.953376 7 C s
140 -2.357512 5 C dxx 190 2.356553 7 C py
Vector 344 Occ=0.000000D+00 E= 3.694613D+00
MO Center= 7.4D-01, 2.0D-01, 1.0D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 3.849821 10 C s 155 -2.678825 6 C s
68 -2.625965 3 O s 128 2.418098 5 C py
304 -1.995957 11 C s 217 -1.863628 8 C s
159 1.824374 6 C s 184 1.668527 7 C s
244 1.631595 9 C py 302 -1.637212 11 C py
Vector 345 Occ=0.000000D+00 E= 3.723353D+00
MO Center= 7.1D-01, -1.6D-01, 1.4D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -6.608621 7 C s 155 6.037746 6 C s
213 5.436901 8 C s 242 -4.177064 9 C s
273 3.905233 10 C py 126 -3.523358 5 C s
127 -3.381130 5 C px 217 3.194184 8 C s
271 3.146934 10 C s 244 -2.840774 9 C py
Vector 346 Occ=0.000000D+00 E= 3.728217D+00
MO Center= 7.3D-01, 5.2D-01, 2.3D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 10.691691 9 C s 126 10.501249 5 C s
213 -10.322688 8 C s 184 10.265888 7 C s
271 -9.177584 10 C s 155 -8.935290 6 C s
273 -6.713316 10 C py 127 4.970538 5 C px
186 -4.519803 7 C py 214 4.481528 8 C px
Vector 347 Occ=0.000000D+00 E= 3.766288D+00
MO Center= 7.6D-01, 7.3D-02, 1.6D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.616603 9 C s 271 -5.779052 10 C s
213 -3.514922 8 C s 272 -3.196156 10 C px
39 3.035076 2 C s 329 -2.754700 12 O s
300 2.664462 11 C s 199 2.538878 7 C dxy
358 2.358937 13 O s 409 -2.293412 17 H s
Vector 348 Occ=0.000000D+00 E= 3.777955D+00
MO Center= -2.7D-01, 6.7D-01, -1.6D-04, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.105016 2 C s 188 3.476982 7 C s
155 -3.002280 6 C s 217 2.540101 8 C s
160 -2.429245 6 C px 126 2.344295 5 C s
43 2.232549 2 C s 157 2.218949 6 C py
14 -2.174741 1 C s 127 2.127994 5 C px
Vector 349 Occ=0.000000D+00 E= 3.804379D+00
MO Center= 9.3D-01, 4.1D-01, 2.6D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.253871 4 O s 217 3.139940 8 C s
429 3.124604 19 H s 227 -2.989809 8 C dxx
242 2.751191 9 C s 439 -2.663586 20 H s
300 -2.417348 11 C s 213 -2.403745 8 C s
419 -2.356944 18 H s 358 2.320366 13 O s
Vector 350 Occ=0.000000D+00 E= 3.810101D+00
MO Center= -8.1D-01, 3.8D-01, 3.9D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.895269 6 C s 213 4.425621 8 C s
126 -4.266629 5 C s 242 -3.239049 9 C s
97 3.195431 4 O s 184 -3.003511 7 C s
14 -2.786811 1 C s 286 2.568946 10 C dxy
199 -2.549947 7 C dxy 304 2.514160 11 C s
Vector 351 Occ=0.000000D+00 E= 3.823367D+00
MO Center= -1.2D+00, 2.0D-02, -3.7D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 3.036723 8 C s 271 2.861695 10 C s
329 2.738563 12 O s 97 -2.580735 4 O s
300 -2.359426 11 C s 272 2.323677 10 C px
242 -2.263392 9 C s 155 2.217227 6 C s
14 2.111404 1 C s 302 2.090900 11 C py
Vector 352 Occ=0.000000D+00 E= 3.828896D+00
MO Center= 5.3D-01, 5.9D-01, 2.3D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 5.916157 5 C px 273 -5.136004 10 C py
271 -4.751971 10 C s 213 -4.468330 8 C s
300 -3.983322 11 C s 242 3.744336 9 C s
101 3.686349 4 O s 184 3.491146 7 C s
217 3.027163 8 C s 97 2.666962 4 O s
Vector 353 Occ=0.000000D+00 E= 3.846099D+00
MO Center= -1.4D-01, 4.6D-01, 5.6D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 12.563210 9 C s 184 12.317396 7 C s
213 -12.157303 8 C s 271 -12.195306 10 C s
155 -11.128796 6 C s 126 9.114879 5 C s
214 5.726207 8 C px 244 5.191515 9 C py
127 4.648478 5 C px 217 -4.646282 8 C s
Vector 354 Occ=0.000000D+00 E= 3.856379D+00
MO Center= 6.0D-01, 1.8D-01, 1.9D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
429 -4.882716 19 H s 227 4.458580 8 C dxx
199 -4.254757 7 C dxy 122 3.956189 5 C s
257 3.852066 9 C dxy 143 3.596292 5 C dyy
419 3.498092 18 H s 39 -3.162925 2 C s
286 3.120014 10 C dxy 439 3.002674 20 H s
Vector 355 Occ=0.000000D+00 E= 3.912718D+00
MO Center= -2.1D+00, 6.6D-01, -1.7D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.819339 5 C s 271 -6.028353 10 C s
97 -4.239296 4 O s 272 3.619677 10 C px
184 3.215036 7 C s 213 -3.130501 8 C s
155 -3.041023 6 C s 128 -2.440747 5 C py
358 -2.357843 13 O s 188 2.223310 7 C s
Vector 356 Occ=0.000000D+00 E= 3.940198D+00
MO Center= 3.2D-01, -9.4D-02, 2.1D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -15.519369 10 C s 126 14.275649 5 C s
155 -9.260086 6 C s 213 -8.946251 8 C s
184 8.650432 7 C s 242 8.051317 9 C s
273 -6.882086 10 C py 127 6.502716 5 C px
257 -4.635069 9 C dxy 170 4.596830 6 C dxy
Vector 357 Occ=0.000000D+00 E= 3.947960D+00
MO Center= -5.4D-01, -4.8D-01, 2.7D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.382955 5 C s 155 -6.295837 6 C s
271 -5.272268 10 C s 184 4.284439 7 C s
257 -3.448639 9 C dxy 213 -2.793009 8 C s
227 -2.646498 8 C dxx 43 -2.563701 2 C s
122 -2.560675 5 C s 429 2.538416 19 H s
Vector 358 Occ=0.000000D+00 E= 3.967363D+00
MO Center= 2.4D+00, 1.1D+00, 3.3D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 3.993793 10 C s 126 -3.281104 5 C s
155 2.264179 6 C s 242 -2.123951 9 C s
184 -1.830153 7 C s 213 1.804334 8 C s
257 1.288118 9 C dxy 199 -1.042963 7 C dxy
214 -1.043142 8 C px 157 -1.027680 6 C py
Vector 359 Occ=0.000000D+00 E= 3.978590D+00
MO Center= -2.2D+00, 3.4D-01, 1.0D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.257205 5 C s 271 -3.084565 10 C s
97 -2.261828 4 O s 242 1.981213 9 C s
14 1.879535 1 C s 243 -1.603308 9 C px
184 1.499409 7 C s 155 -1.490131 6 C s
213 -1.329191 8 C s 43 -1.197657 2 C s
Vector 360 Occ=0.000000D+00 E= 4.004092D+00
MO Center= 2.1D+00, 9.8D-01, 3.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 1.740998 9 C s 271 -1.392014 10 C s
272 -1.116074 10 C px 315 1.087782 11 C dxy
126 1.051356 5 C s 155 -0.948045 6 C s
184 0.879449 7 C s 301 0.819570 11 C px
285 0.771556 10 C dxx 362 0.763269 13 O s
Vector 361 Occ=0.000000D+00 E= 4.007662D+00
MO Center= 1.1D-01, -1.2D+00, -3.1D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.275266 9 C s 272 -4.314886 10 C px
155 -3.244021 6 C s 213 -3.238707 8 C s
271 -2.987997 10 C s 184 2.958883 7 C s
301 2.544340 11 C px 243 -2.403994 9 C px
329 -2.311941 12 O s 128 2.250347 5 C py
Vector 362 Occ=0.000000D+00 E= 4.018155D+00
MO Center= 7.5D-01, 9.8D-01, 3.4D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 1.274125 9 C s 272 -1.178905 10 C px
43 0.986602 2 C s 243 -0.949917 9 C px
273 0.951650 10 C py 128 0.926528 5 C py
271 -0.848121 10 C s 450 0.814796 21 H s
141 0.807859 5 C dxy 11 -0.788812 1 C px
Vector 363 Occ=0.000000D+00 E= 4.030437D+00
MO Center= -1.6D+00, 7.0D-01, -1.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.707596 5 C s 271 -3.424238 10 C s
14 -2.923618 1 C s 273 -2.233175 10 C py
184 1.981472 7 C s 155 -1.802688 6 C s
128 -1.792210 5 C py 11 1.727908 1 C px
242 1.729277 9 C s 127 1.698956 5 C px
Vector 364 Occ=0.000000D+00 E= 4.043952D+00
MO Center= 1.7D+00, 8.6D-01, 2.8D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.209212 1 C s 43 -1.581708 2 C s
217 1.389974 8 C s 242 -1.231891 9 C s
131 1.085992 5 C px 184 -1.075983 7 C s
160 -1.049007 6 C px 213 1.038886 8 C s
155 0.944191 6 C s 271 0.863314 10 C s
Vector 365 Occ=0.000000D+00 E= 4.052169D+00
MO Center= 4.1D-01, 1.9D-01, 1.6D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 4.410235 11 C s 273 4.373518 10 C py
126 -3.914317 5 C s 14 -3.581726 1 C s
128 3.371335 5 C py 43 3.241833 2 C s
170 -3.232543 6 C dxy 141 3.202160 5 C dxy
127 -2.541109 5 C px 285 -2.552403 10 C dxx
Vector 366 Occ=0.000000D+00 E= 4.095915D+00
MO Center= 9.4D-01, 1.4D-01, 1.6D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 9.396156 10 C s 242 -7.006978 9 C s
126 -6.941818 5 C s 213 6.423301 8 C s
227 -5.550068 8 C dxx 429 5.343304 19 H s
257 -3.532499 9 C dxy 209 -3.315774 8 C s
439 -3.331630 20 H s 259 2.908424 9 C dyy
Vector 367 Occ=0.000000D+00 E= 4.118851D+00
MO Center= -8.7D-01, 9.1D-01, 2.8D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.178257 7 C s 271 -4.847538 10 C s
419 4.104366 18 H s 14 3.792912 1 C s
213 -3.541134 8 C s 242 3.359345 9 C s
97 -3.221044 4 O s 201 -3.236145 7 C dyy
199 -3.153408 7 C dxy 180 -3.129157 7 C s
Vector 368 Occ=0.000000D+00 E= 4.125065D+00
MO Center= -2.8D+00, 6.8D-01, -1.7D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.883079 5 C s 419 -2.162702 18 H s
242 -2.135002 9 C s 199 2.102770 7 C dxy
272 2.105461 10 C px 450 -2.112077 21 H s
128 -1.975549 5 C py 273 -1.960656 10 C py
97 1.762927 4 O s 184 -1.763711 7 C s
Vector 369 Occ=0.000000D+00 E= 4.138047D+00
MO Center= -1.6D+00, 7.9D-01, -1.5D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -9.133168 10 C s 126 8.567132 5 C s
184 6.957449 7 C s 155 -6.259245 6 C s
213 -6.057980 8 C s 242 4.983376 9 C s
14 -2.865984 1 C s 188 2.805345 7 C s
127 2.752146 5 C px 419 2.656554 18 H s
Vector 370 Occ=0.000000D+00 E= 4.149641D+00
MO Center= 1.4D+00, 3.9D-01, 2.3D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.897572 7 C s 126 5.107050 5 C s
213 -4.653650 8 C s 257 -4.063234 9 C dxy
439 -3.690719 20 H s 180 -3.250814 7 C s
141 3.166245 5 C dxy 419 3.160735 18 H s
271 -3.098718 10 C s 286 -2.995341 10 C dxy
Vector 371 Occ=0.000000D+00 E= 4.155409D+00
MO Center= -2.4D+00, 4.7D-01, 1.6D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.265720 4 O s 242 -3.748472 9 C s
184 -3.237996 7 C s 155 2.468292 6 C s
419 -2.435738 18 H s 271 2.379410 10 C s
199 2.345108 7 C dxy 213 2.234169 8 C s
170 2.041206 6 C dxy 201 2.001257 7 C dyy
Vector 372 Occ=0.000000D+00 E= 4.172128D+00
MO Center= 1.7D+00, 8.0D-01, 3.3D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 5.285402 9 C s 409 5.020607 17 H s
213 -4.886134 8 C s 155 4.498314 6 C s
439 4.187740 20 H s 170 3.331917 6 C dxy
259 -3.279349 9 C dyy 209 3.093988 8 C s
127 -2.992078 5 C px 172 -2.916449 6 C dyy
Vector 373 Occ=0.000000D+00 E= 4.195202D+00
MO Center= 5.9D-01, 3.0D-01, 2.8D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 9.272588 6 C s 184 -7.985384 7 C s
213 6.917208 8 C s 242 -4.434552 9 C s
300 4.077439 11 C s 288 3.554992 10 C dyy
286 3.176457 10 C dxy 126 -2.986303 5 C s
214 -2.952439 8 C px 128 -2.798037 5 C py
Vector 374 Occ=0.000000D+00 E= 4.230105D+00
MO Center= 8.9D-01, 6.6D-01, 3.2D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 10.264364 6 C s 242 -9.491741 9 C s
184 -8.987648 7 C s 213 8.611310 8 C s
126 -6.625186 5 C s 151 -4.835947 6 C s
271 4.638789 10 C s 238 4.444779 9 C s
180 4.184617 7 C s 169 -3.720532 6 C dxx
Vector 375 Occ=0.000000D+00 E= 4.260636D+00
MO Center= 9.9D-02, -2.4D-01, 2.2D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 4.622202 8 C s 184 -3.951804 7 C s
217 -3.441780 8 C s 170 -3.407673 6 C dxy
199 -3.250126 7 C dxy 68 -2.957989 3 O s
159 2.767818 6 C s 271 -2.691714 10 C s
450 2.381189 21 H s 230 -2.201202 8 C dyy
Vector 376 Occ=0.000000D+00 E= 4.269775D+00
MO Center= 1.7D+00, 9.3D-01, 3.3D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.142113 5 C s 244 2.987489 9 C py
213 -2.936616 8 C s 184 -2.486232 7 C s
257 -2.422892 9 C dxy 215 2.187684 8 C py
273 -2.100828 10 C py 156 2.079278 6 C px
155 -1.996863 6 C s 170 -1.906716 6 C dxy
Vector 377 Occ=0.000000D+00 E= 4.274244D+00
MO Center= -2.0D+00, 5.8D-02, 2.4D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 2.770371 10 C s 242 -2.403376 9 C s
39 2.065328 2 C s 409 1.938876 17 H s
10 -1.761678 1 C s 68 -1.738955 3 O s
302 1.710057 11 C py 329 1.667201 12 O s
272 1.656183 10 C px 217 -1.641108 8 C s
Vector 378 Occ=0.000000D+00 E= 4.301521D+00
MO Center= 1.2D+00, 3.5D-01, 2.6D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 4.326188 10 C s 156 3.973049 6 C px
126 -3.595474 5 C s 185 3.512473 7 C px
155 3.301790 6 C s 217 2.800819 8 C s
184 -2.744716 7 C s 128 2.670694 5 C py
122 2.635874 5 C s 329 -2.497722 12 O s
Vector 379 Occ=0.000000D+00 E= 4.339741D+00
MO Center= 1.5D+00, 6.3D-01, 3.0D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 4.900448 8 C py 126 4.272177 5 C s
185 -4.030489 7 C px 243 3.938137 9 C px
300 -3.921773 11 C s 140 3.878557 5 C dxx
159 3.663752 6 C s 288 -3.592298 10 C dyy
217 -3.499003 8 C s 304 -3.482202 11 C s
Vector 380 Occ=0.000000D+00 E= 4.403990D+00
MO Center= 6.0D-01, -1.2D-02, 3.4D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 5.676044 5 C py 156 4.921115 6 C px
215 -4.757334 8 C py 185 4.618331 7 C px
213 4.492033 8 C s 242 -4.133395 9 C s
244 -3.863378 9 C py 272 -3.813682 10 C px
273 3.766589 10 C py 243 -3.371573 9 C px
Vector 381 Occ=0.000000D+00 E= 4.410854D+00
MO Center= -2.4D-01, -4.5D-01, 3.6D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 4.670471 10 C px 128 -3.677150 5 C py
185 -3.418121 7 C px 215 3.231842 8 C py
243 3.241720 9 C px 156 -3.125547 6 C px
409 -2.594182 17 H s 180 -2.246084 7 C s
126 -2.107399 5 C s 140 -2.043940 5 C dxx
Vector 382 Occ=0.000000D+00 E= 4.444500D+00
MO Center= 1.4D+00, 4.0D-01, 3.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.170397 5 C s 217 -5.999296 8 C s
429 -5.976195 19 H s 128 -5.909702 5 C py
272 5.554012 10 C px 227 5.419927 8 C dxx
439 4.483038 20 H s 159 4.378886 6 C s
257 3.786475 9 C dxy 243 3.419097 9 C px
Vector 383 Occ=0.000000D+00 E= 4.576609D+00
MO Center= 1.2D+00, -3.0D-01, 1.6D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
439 4.949326 20 H s 170 4.786035 6 C dxy
199 3.944255 7 C dxy 300 3.545890 11 C s
184 3.190535 7 C s 259 -2.990875 9 C dyy
419 -2.962508 18 H s 409 2.658677 17 H s
217 -2.620874 8 C s 242 -2.355114 9 C s
Vector 384 Occ=0.000000D+00 E= 4.628825D+00
MO Center= 1.4D+00, 4.9D-01, 3.0D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.805898 5 C s 271 -10.055118 10 C s
242 8.382288 9 C s 213 -7.651017 8 C s
143 -7.505628 5 C dyy 286 -7.197514 10 C dxy
155 -6.950203 6 C s 151 6.597728 6 C s
209 6.333816 8 C s 122 -6.111889 5 C s
Vector 385 Occ=0.000000D+00 E= 4.690000D+00
MO Center= -3.0D+00, 7.6D-01, -1.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.564811 1 C s 43 -4.718370 2 C s
39 2.073063 2 C s 6 1.864358 1 C s
44 1.716038 2 C px 36 1.623378 2 C px
10 -1.575416 1 C s 7 1.543903 1 C px
24 1.461209 1 C dxx 53 -1.435345 2 C dxx
Vector 386 Occ=0.000000D+00 E= 4.729625D+00
MO Center= 2.3D+00, 8.2D-01, 3.1D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -4.486261 10 C s 184 4.356019 7 C s
242 3.879191 9 C s 155 -2.903077 6 C s
286 -2.878871 10 C dxy 217 2.618216 8 C s
131 2.508082 5 C px 126 2.463119 5 C s
429 -2.427353 19 H s 300 -2.058312 11 C s
Vector 387 Occ=0.000000D+00 E= 4.787991D+00
MO Center= 1.2D+00, 7.2D-01, 3.6D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.449147 6 C s 242 -3.566540 9 C s
170 -3.214636 6 C dxy 409 -3.093284 17 H s
257 2.598355 9 C dxy 272 2.042503 10 C px
127 -1.952838 5 C px 439 1.947537 20 H s
126 1.764715 5 C s 160 -1.736142 6 C px
Vector 388 Occ=0.000000D+00 E= 4.996995D+00
MO Center= 1.4D+00, 1.6D-01, 2.4D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.220310 5 C s 101 -1.919552 4 O s
271 1.900518 10 C s 14 -1.878305 1 C s
122 -1.730368 5 C s 304 1.727032 11 C s
300 1.699216 11 C s 429 1.664596 19 H s
239 -1.651134 9 C px 277 1.643497 10 C py
Vector 389 Occ=0.000000D+00 E= 5.045618D+00
MO Center= -3.2D+00, 4.9D-01, -1.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 1.156248 5 C py 8 -0.956872 1 C py
272 -0.960400 10 C px 271 0.953961 10 C s
9 -0.857452 1 C pz 393 -0.858630 15 H py
389 -0.834654 15 H s 384 -0.751563 14 H pz
155 -0.737737 6 C s 390 0.683744 15 H s
Vector 390 Occ=0.000000D+00 E= 5.079693D+00
MO Center= -9.1D-01, -2.1D+00, 1.2D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
357 1.426002 13 O pz 353 -1.145306 13 O pz
217 1.068406 8 C s 361 -1.054421 13 O pz
126 -0.820296 5 C s 188 0.755824 7 C s
304 -0.698229 11 C s 14 -0.669886 1 C s
365 0.641492 13 O pz 273 0.620788 10 C py
Vector 391 Occ=0.000000D+00 E= 5.107743D+00
MO Center= -2.9D-01, 5.2D-01, -5.3D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.719460 2 C s 14 -1.536123 1 C s
286 -1.283419 10 C dxy 124 1.072373 5 C py
126 1.072025 5 C s 182 1.040019 7 C py
184 0.990488 7 C s 180 -0.931353 7 C s
228 -0.909998 8 C dxy 201 -0.894516 7 C dyy
Vector 392 Occ=0.000000D+00 E= 5.118059D+00
MO Center= -1.2D+00, 1.0D+00, -3.5D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.006043 1 C s 43 -1.972695 2 C s
126 -1.466577 5 C s 188 -1.228779 7 C s
131 -1.205614 5 C px 44 1.041293 2 C px
160 1.022306 6 C px 124 0.990803 5 C py
39 0.982621 2 C s 153 0.863782 6 C py
Vector 393 Occ=0.000000D+00 E= 5.121765D+00
MO Center= 2.8D-01, -1.6D+00, -3.5D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.609998 5 C s 217 1.574671 8 C s
304 -1.460460 11 C s 188 1.430116 7 C s
248 -1.291265 9 C py 160 -1.279752 6 C px
131 1.216700 5 C px 328 -1.188081 12 O pz
14 1.177258 1 C s 324 0.954706 12 O pz
Vector 394 Occ=0.000000D+00 E= 5.132406D+00
MO Center= 1.8D+00, 3.3D-01, 2.0D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 1.872034 6 C px 300 1.604066 11 C s
248 1.559030 9 C py 217 -1.530157 8 C s
188 -1.508272 7 C s 151 -1.475282 6 C s
155 1.401887 6 C s 180 1.352088 7 C s
304 1.295302 11 C s 170 1.285404 6 C dxy
Vector 395 Occ=0.000000D+00 E= 5.143297D+00
MO Center= -1.0D+00, 1.2D+00, -5.9D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.029746 4 O s 127 0.979404 5 C px
156 -0.912150 6 C px 209 -0.899335 8 C s
66 0.881889 3 O py 67 0.876092 3 O pz
184 0.858982 7 C s 101 0.832212 4 O s
155 -0.828138 6 C s 141 -0.817436 5 C dxy
Vector 396 Occ=0.000000D+00 E= 5.242715D+00
MO Center= 1.4D+00, 8.1D-01, 3.6D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 4.785490 8 C dxx 201 -4.056620 7 C dyy
257 3.738307 9 C dxy 429 -3.626184 19 H s
419 3.559975 18 H s 273 3.243930 10 C py
180 -2.841464 7 C s 209 2.830952 8 C s
170 -2.771637 6 C dxy 199 -2.620177 7 C dxy
Vector 397 Occ=0.000000D+00 E= 5.256916D+00
MO Center= 5.2D-01, 6.2D-01, 3.4D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 4.054971 5 C py 272 -3.902996 10 C px
199 3.296515 7 C dxy 155 -3.197503 6 C s
227 -2.982773 8 C dxx 101 2.519573 4 O s
170 2.529846 6 C dxy 429 2.480359 19 H s
188 2.332890 7 C s 259 2.237374 9 C dyy
Vector 398 Occ=0.000000D+00 E= 5.340133D+00
MO Center= -4.3D-01, 8.3D-01, -4.5D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.464129 1 C s 217 3.072833 8 C s
43 -2.800483 2 C s 101 2.808757 4 O s
40 -2.389770 2 C px 159 -2.241271 6 C s
39 -1.988128 2 C s 44 1.979824 2 C px
141 1.799604 5 C dxy 228 1.649955 8 C dxy
Vector 399 Occ=0.000000D+00 E= 5.370991D+00
MO Center= -2.1D-01, 4.7D-01, -2.9D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.395386 1 C s 128 -3.411822 5 C py
43 -2.794420 2 C s 272 2.750374 10 C px
155 2.174330 6 C s 44 1.872230 2 C px
141 -1.757185 5 C dxy 271 -1.722726 10 C s
157 -1.713765 6 C py 228 -1.675097 8 C dxy
Vector 400 Occ=0.000000D+00 E= 5.431525D+00
MO Center= 8.2D-01, -1.7D+00, -1.9D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 3.597173 10 C dxy 273 -2.849020 10 C py
141 -2.709773 5 C dxy 124 -2.153878 5 C py
302 -1.870668 11 C py 358 -1.774640 13 O s
288 -1.676748 10 C dyy 127 1.545960 5 C px
128 -1.528991 5 C py 301 -1.531477 11 C px
Vector 401 Occ=0.000000D+00 E= 5.641111D+00
MO Center= -1.3D+00, 5.3D-01, 1.7D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
273 3.375889 10 C py 271 3.008625 10 C s
217 2.555898 8 C s 140 -2.490432 5 C dxx
127 -2.366482 5 C px 170 -2.369400 6 C dxy
300 2.274199 11 C s 39 2.229551 2 C s
128 2.226761 5 C py 43 -1.953743 2 C s
Vector 402 Occ=0.000000D+00 E= 5.773823D+00
MO Center= -6.5D-01, -2.0D+00, 1.3D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 3.550214 10 C s 126 -2.987468 5 C s
272 -2.340296 10 C px 285 -2.283365 10 C dxx
300 -1.905376 11 C s 362 1.838486 13 O s
329 -1.739611 12 O s 128 1.710023 5 C py
302 -1.662831 11 C py 143 1.633928 5 C dyy
Vector 403 Occ=0.000000D+00 E= 5.953472D+00
MO Center= -9.8D-01, 3.9D-01, 2.8D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.677826 6 C s 271 4.499780 10 C s
127 -4.193258 5 C px 242 -3.772996 9 C s
184 -3.072502 7 C s 126 -2.958349 5 C s
272 2.871335 10 C px 273 2.390800 10 C py
170 -2.249950 6 C dxy 213 2.065329 8 C s
Vector 404 Occ=0.000000D+00 E= 6.132817D+00
MO Center= -3.1D-01, -2.1D+00, 1.8D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 3.458618 10 C dxy 155 2.620320 6 C s
242 -2.030112 9 C s 257 1.933664 9 C dxy
143 1.872871 5 C dyy 298 -1.739828 11 C py
128 -1.628199 5 C py 126 -1.599372 5 C s
184 -1.579310 7 C s 272 1.487160 10 C px
Vector 405 Occ=0.000000D+00 E= 6.327618D+00
MO Center= -1.6D+00, 1.5D+00, -8.5D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 2.325301 2 C s 155 -2.305648 6 C s
39 -1.984216 2 C s 38 -1.961602 2 C pz
37 1.881021 2 C py 67 -1.565328 3 O pz
66 1.544142 3 O py 126 1.492418 5 C s
184 1.416423 7 C s 57 -1.392526 2 C dyz
Vector 406 Occ=0.000000D+00 E= 6.469716D+00
MO Center= 4.6D-01, -2.6D+00, -2.5D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 2.711531 9 C s 315 2.477401 11 C dxy
297 -2.179229 11 C px 285 1.918044 10 C dxx
298 1.842352 11 C py 317 -1.826963 11 C dyy
238 -1.598993 9 C s 296 -1.605277 11 C s
327 1.571930 12 O py 329 1.490943 12 O s
Vector 407 Occ=0.000000D+00 E= 6.823807D+00
MO Center= 6.1D-01, -2.7D+00, -3.7D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.277219 5 C s 339 -1.279126 12 O dxz
341 -1.004444 12 O dyz 368 -0.771893 13 O dxz
272 0.737057 10 C px 273 -0.723930 10 C py
345 0.639878 12 O dxz 155 -0.569341 6 C s
347 0.511123 12 O dyz 301 -0.439825 11 C px
Vector 408 Occ=0.000000D+00 E= 6.836690D+00
MO Center= -1.5D+00, 1.6D+00, -1.0D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 -1.320332 6 C px 77 1.305568 3 O dxy
78 1.128464 3 O dxz 97 1.045424 4 O s
128 -0.931802 5 C py 184 0.764860 7 C s
83 -0.693598 3 O dxy 185 -0.650505 7 C px
143 -0.629216 5 C dyy 84 -0.604639 3 O dxz
Vector 409 Occ=0.000000D+00 E= 6.901678D+00
MO Center= -1.5D+00, 1.7D+00, -1.1D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 1.400266 5 C px 101 1.286060 4 O s
97 1.187719 4 O s 155 -1.074216 6 C s
273 -1.026093 10 C py 39 -1.000801 2 C s
80 0.914855 3 O dyz 184 0.894537 7 C s
271 -0.870536 10 C s 76 -0.833016 3 O dxx
Vector 410 Occ=0.000000D+00 E= 6.915270D+00
MO Center= -5.5D-01, -2.3D+00, 1.1D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
370 1.532052 13 O dyz 217 1.277860 8 C s
272 -1.248339 10 C px 97 1.163983 4 O s
128 1.154189 5 C py 155 -1.145582 6 C s
242 0.990021 9 C s 376 -0.936324 13 O dyz
160 -0.768095 6 C px 159 -0.692274 6 C s
Vector 411 Occ=0.000000D+00 E= 6.947572D+00
MO Center= 8.7D-01, -2.7D+00, -4.7D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.515982 5 C s 301 -1.284010 11 C px
273 -1.242224 10 C py 358 -1.209880 13 O s
338 1.101554 12 O dxy 315 1.059606 11 C dxy
127 1.011766 5 C px 329 0.999372 12 O s
362 -0.948205 13 O s 271 -0.845992 10 C s
Vector 412 Occ=0.000000D+00 E= 7.019437D+00
MO Center= -1.3D+00, 6.1D-01, -4.6D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 1.767656 5 C py 155 -1.484384 6 C s
272 -1.383684 10 C px 271 1.299173 10 C s
141 -1.013006 5 C dxy 242 0.936040 9 C s
170 -0.830837 6 C dxy 107 0.798510 4 O dxz
273 0.767830 10 C py 79 0.650413 3 O dyy
Vector 413 Occ=0.000000D+00 E= 7.027407D+00
MO Center= -6.6D-01, -1.7D+00, -1.1D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 1.334270 13 O dxz 155 1.134015 6 C s
374 -0.950018 13 O dxz 170 0.835727 6 C dxy
271 -0.804660 10 C s 128 -0.760506 5 C py
43 0.658448 2 C s 286 -0.626932 10 C dxy
339 -0.604304 12 O dxz 316 -0.545822 11 C dxz
Vector 414 Occ=0.000000D+00 E= 7.070228D+00
MO Center= -1.2D+00, 4.9D-01, 7.3D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.772662 4 O s 217 1.479585 8 C s
155 -1.325956 6 C s 109 1.318651 4 O dyz
122 -1.143530 5 C s 126 1.127708 5 C s
115 -0.996154 4 O dyz 140 -0.988269 5 C dxx
160 -0.850306 6 C px 143 -0.842105 5 C dyy
Vector 415 Occ=0.000000D+00 E= 7.122421D+00
MO Center= -7.3D-02, -1.5D+00, -2.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 1.061599 11 C dxy 126 0.868252 5 C s
341 -0.857971 12 O dyz 286 0.775503 10 C dxy
347 0.691186 12 O dyz 339 0.653536 12 O dxz
170 -0.649623 6 C dxy 43 -0.609662 2 C s
128 -0.561924 5 C py 345 -0.526954 12 O dxz
Vector 416 Occ=0.000000D+00 E= 7.132363D+00
MO Center= -5.7D-01, -7.0D-01, -2.5D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 1.204278 10 C dxy 170 -1.041118 6 C dxy
257 0.855584 9 C dxy 341 0.822027 12 O dyz
143 0.749267 5 C dyy 199 -0.679474 7 C dxy
107 0.653005 4 O dxz 409 -0.626842 17 H s
347 -0.617237 12 O dyz 140 -0.582580 5 C dxx
Vector 417 Occ=0.000000D+00 E= 7.198344D+00
MO Center= -1.1D+00, 5.9D-02, 1.8D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 1.267544 5 C dxy 286 1.233121 10 C dxy
107 -1.140667 4 O dxz 106 -1.019874 4 O dxy
113 0.982391 4 O dxz 257 0.944378 9 C dxy
97 0.913706 4 O s 112 0.904148 4 O dxy
155 0.823504 6 C s 315 0.813577 11 C dxy
Vector 418 Occ=0.000000D+00 E= 7.281001D+00
MO Center= -4.1D-01, -2.0D+00, -1.0D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 4.612986 13 O s 329 -3.025243 12 O s
301 2.988202 11 C px 272 -2.146251 10 C px
126 -2.091429 5 C s 333 -1.555151 12 O s
68 1.511278 3 O s 302 -1.484210 11 C py
362 1.418501 13 O s 242 1.403712 9 C s
Vector 419 Occ=0.000000D+00 E= 7.295616D+00
MO Center= -1.4D+00, 1.0D+00, -7.7D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.423810 3 O s 39 2.018086 2 C s
42 1.967634 2 C pz 101 -1.932017 4 O s
41 -1.867622 2 C py 56 -1.444988 2 C dyy
58 -1.351708 2 C dzz 300 1.309921 11 C s
69 -1.238933 3 O px 71 1.194502 3 O pz
Vector 420 Occ=0.000000D+00 E= 7.329999D+00
MO Center= 1.4D-01, -1.6D+00, -4.8D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.651163 3 O s 329 2.369734 12 O s
317 -2.179609 11 C dyy 286 1.948333 10 C dxy
97 1.760745 4 O s 242 1.629042 9 C s
271 -1.397630 10 C s 155 -1.296127 6 C s
330 -1.272939 12 O px 257 1.219038 9 C dxy
Vector 421 Occ=0.000000D+00 E= 7.367429D+00
MO Center= -7.4D-01, -1.1D-01, -5.7D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.024550 3 O s 97 2.756929 4 O s
53 -1.922648 2 C dxx 10 -1.681570 1 C s
358 1.660340 13 O s 39 1.323404 2 C s
35 -1.304259 2 C s 86 -1.146229 3 O dyz
71 1.131603 3 O pz 70 -1.100370 3 O py
Vector 422 Occ=0.000000D+00 E= 7.391187D+00
MO Center= -1.0D-01, -2.0D+00, -2.2D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 4.403695 13 O s 329 3.870400 12 O s
314 -2.542603 11 C dxx 126 2.422895 5 C s
68 -2.049135 3 O s 242 2.010245 9 C s
296 -1.918912 11 C s 317 -1.778216 11 C dyy
331 1.725024 12 O py 273 -1.678320 10 C py
Vector 423 Occ=0.000000D+00 E= 7.468970D+00
MO Center= -1.0D+00, -4.9D-01, 1.6D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.044922 5 C s 14 -2.049981 1 C s
97 1.990447 4 O s 271 -1.847803 10 C s
155 -1.737068 6 C s 43 1.689898 2 C s
329 1.650455 12 O s 213 -1.563157 8 C s
304 1.488865 11 C s 35 -1.324668 2 C s
Vector 424 Occ=0.000000D+00 E= 7.493870D+00
MO Center= -9.2D-01, -9.8D-01, 1.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 2.157023 12 O s 217 1.975042 8 C s
300 1.832347 11 C s 159 -1.784098 6 C s
141 1.746159 5 C dxy 43 -1.697345 2 C s
126 1.654572 5 C s 14 1.555321 1 C s
304 1.479040 11 C s 314 -1.470580 11 C dxx
Vector 425 Occ=0.000000D+00 E= 7.582167D+00
MO Center= -1.0D+00, -5.8D-01, 2.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.936930 4 O s 155 -2.534782 6 C s
127 2.469893 5 C px 98 2.335927 4 O px
122 -1.986500 5 C s 242 1.593725 9 C s
271 -1.568152 10 C s 272 -1.432016 10 C px
140 -1.282297 5 C dxx 143 -1.261851 5 C dyy
Vector 426 Occ=0.000000D+00 E= 7.651559D+00
MO Center= -9.0D-01, -1.2D+00, 2.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
273 -2.380026 10 C py 97 2.250942 4 O s
127 2.069795 5 C px 358 2.018896 13 O s
98 1.871240 4 O px 449 -1.875460 21 H s
126 1.740475 5 C s 140 -1.714952 5 C dxx
122 -1.596593 5 C s 373 -1.424435 13 O dxy
Vector 427 Occ=0.000000D+00 E= 8.613500D+00
MO Center= 1.8D+00, 7.1D-01, 3.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 3.549508 8 C s 126 3.447986 5 C s
180 3.325929 7 C s 238 3.066733 9 C s
151 3.036364 6 C s 14 2.800163 1 C s
184 2.591600 7 C s 43 -2.474267 2 C s
267 2.476827 10 C s 242 2.094212 9 C s
Vector 428 Occ=0.000000D+00 E= 8.742680D+00
MO Center= 1.5D+00, 4.5D-01, 2.9D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 -3.752028 9 C s 151 3.692890 6 C s
267 -3.589395 10 C s 180 3.041561 7 C s
271 -2.692283 10 C s 184 2.630998 7 C s
155 2.461135 6 C s 242 -2.264825 9 C s
284 1.685200 10 C dzz 255 1.655427 9 C dzz
Vector 429 Occ=0.000000D+00 E= 8.752116D+00
MO Center= 1.2D+00, 5.1D-01, 3.2D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.102956 5 C s 122 3.651648 5 C s
209 -3.525354 8 C s 213 -3.092009 8 C s
267 2.981988 10 C s 151 2.466144 6 C s
140 -2.432997 5 C dxx 134 -2.036897 5 C dxx
139 -2.044229 5 C dzz 137 -2.007666 5 C dyy
Vector 430 Occ=0.000000D+00 E= 8.823831D+00
MO Center= -3.1D+00, 8.4D-01, -2.1D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.128298 1 C s 6 5.982276 1 C s
39 4.126081 2 C s 14 3.531537 1 C s
43 -3.344681 2 C s 18 -2.829685 1 C dxx
21 -2.827987 1 C dyy 23 -2.826237 1 C dzz
35 2.687576 2 C s 27 -2.188947 1 C dyy
Vector 431 Occ=0.000000D+00 E= 8.898087D+00
MO Center= -1.3D+00, 1.4D-03, -2.8D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.883064 2 C s 10 -4.669935 1 C s
300 -4.266668 11 C s 35 3.882947 2 C s
296 -3.343818 11 C s 50 -2.235524 2 C dyy
52 -2.238350 2 C dzz 56 -2.229125 2 C dyy
58 -2.236032 2 C dzz 47 -2.181796 2 C dxx
Vector 432 Occ=0.000000D+00 E= 8.905873D+00
MO Center= -5.1D-01, -8.5D-01, -1.8D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 6.615102 11 C s 39 5.890506 2 C s
296 4.422279 11 C s 10 -3.547615 1 C s
35 2.691915 2 C s 304 2.624758 11 C s
308 -2.399410 11 C dxx 311 -2.402332 11 C dyy
313 -2.391750 11 C dzz 314 -2.381710 11 C dxx
Vector 433 Occ=0.000000D+00 E= 8.977136D+00
MO Center= 1.5D+00, 6.9D-01, 3.4D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.810754 7 C s 271 5.354433 10 C s
155 -4.579969 6 C s 242 -4.188881 9 C s
188 -3.534077 7 C s 304 3.468484 11 C s
180 3.337691 7 C s 151 -2.716542 6 C s
267 2.678241 10 C s 300 -2.602516 11 C s
Vector 434 Occ=0.000000D+00 E= 8.994655D+00
MO Center= 1.6D+00, 4.9D-01, 2.9D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.116987 5 C s 213 5.634067 8 C s
155 -4.409746 6 C s 217 -4.320909 8 C s
159 3.645872 6 C s 242 -3.367821 9 C s
209 3.273736 8 C s 271 -2.666231 10 C s
122 2.525715 5 C s 140 -2.361761 5 C dxx
Vector 435 Occ=0.000000D+00 E= 9.105402D+00
MO Center= 1.5D+00, 3.7D-01, 2.8D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.150506 5 C s 271 -8.152540 10 C s
242 6.999281 9 C s 155 -6.600903 6 C s
213 -6.256448 8 C s 184 6.010504 7 C s
300 2.932325 11 C s 238 2.343268 9 C s
209 -2.149789 8 C s 217 2.072479 8 C s
Vector 436 Occ=0.000000D+00 E= 1.773373D+01
MO Center= -1.2D-01, -2.4D+00, -1.6D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
354 5.830855 13 O s 325 4.986602 12 O s
358 4.324643 13 O s 329 3.919969 12 O s
217 2.899752 8 C s 366 -2.475727 13 O dxx
369 -2.478070 13 O dyy 371 -2.487201 13 O dzz
337 -2.109811 12 O dxx 340 -2.114686 12 O dyy
Vector 437 Occ=0.000000D+00 E= 1.785658D+01
MO Center= -1.5D+00, 1.6D+00, -1.0D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 7.190032 3 O s 68 6.790991 3 O s
76 -3.145810 3 O dxx 79 -3.150734 3 O dyy
81 -3.151127 3 O dzz 217 -2.713913 8 C s
82 -2.697285 3 O dxx 85 -2.651216 3 O dyy
87 -2.647759 3 O dzz 72 -2.430736 3 O s
Vector 438 Occ=0.000000D+00 E= 1.798243D+01
MO Center= 9.9D-02, -2.3D+00, -2.0D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 6.099169 12 O s 325 5.422144 12 O s
358 -4.886317 13 O s 354 -4.363113 13 O s
126 2.855034 5 C s 337 -2.423659 12 O dxx
340 -2.431974 12 O dyy 342 -2.428609 12 O dzz
97 2.373096 4 O s 93 2.186924 4 O s
Vector 439 Occ=0.000000D+00 E= 1.801766D+01
MO Center= -1.1D+00, 7.6D-02, 3.3D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.567314 4 O s 93 6.755601 4 O s
108 -3.086714 4 O dyy 105 -3.064118 4 O dxx
110 -3.078118 4 O dzz 111 -2.890882 4 O dxx
116 -2.800867 4 O dzz 114 -2.785420 4 O dyy
127 2.385104 5 C px 68 -2.333952 3 O s
Vector 440 Occ=0.000000D+00 E= 3.482788D+01
MO Center= 1.8D+00, 6.3D-01, 3.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.073960 5 C s 242 3.275814 9 C s
14 3.242914 1 C s 209 3.228897 8 C s
184 3.162006 7 C s 151 2.859339 6 C s
238 2.711059 9 C s 180 2.689490 7 C s
43 -2.540594 2 C s 267 2.167480 10 C s
Vector 441 Occ=0.000000D+00 E= 3.535156D+01
MO Center= -3.1D+00, 8.0D-01, -1.6D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.641591 1 C s 6 5.632032 1 C s
14 4.438592 1 C s 43 -4.214782 2 C s
2 -4.153274 1 C s 39 3.956767 2 C s
18 -2.542321 1 C dxx 21 -2.531281 1 C dyy
23 -2.529539 1 C dzz 24 -2.486024 1 C dxx
Vector 442 Occ=0.000000D+00 E= 3.582713D+01
MO Center= 1.5D+00, 8.8D-02, 2.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 7.038033 11 C s 184 -5.772938 7 C s
242 4.312395 9 C s 271 -4.260685 10 C s
180 -3.986805 7 C s 176 3.111292 7 C s
296 2.828176 11 C s 292 -2.716173 11 C s
43 2.701493 2 C s 14 -2.553580 1 C s
Vector 443 Occ=0.000000D+00 E= 3.588822D+01
MO Center= -2.0D+00, 1.0D+00, -3.1D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.629315 2 C s 10 -5.921636 1 C s
35 4.227993 2 C s 31 -4.171737 2 C s
53 -3.370892 2 C dxx 56 -3.307937 2 C dyy
58 -3.244875 2 C dzz 50 -2.564610 2 C dyy
52 -2.567268 2 C dzz 47 -2.530425 2 C dxx
Vector 444 Occ=0.000000D+00 E= 3.596679D+01
MO Center= 1.7D+00, 9.7D-01, 3.8D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.146729 6 C s 213 -5.371551 8 C s
217 4.759833 8 C s 242 4.528391 9 C s
151 3.603987 6 C s 209 -3.259274 8 C s
147 -3.131370 6 C s 160 -2.790240 6 C px
172 -2.722841 6 C dyy 205 2.683835 8 C s
Vector 445 Occ=0.000000D+00 E= 3.614895D+01
MO Center= 1.3D+00, -4.7D-01, 1.1D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.745349 8 C s 304 -5.346357 11 C s
188 4.808656 7 C s 184 -4.114364 7 C s
267 -3.960695 10 C s 271 -3.892836 10 C s
300 -3.716189 11 C s 296 -3.543568 11 C s
209 3.160735 8 C s 159 3.039525 6 C s
Vector 446 Occ=0.000000D+00 E= 3.630522D+01
MO Center= 1.2D+00, -4.8D-01, 1.2D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 5.027957 10 C s 300 -4.649770 11 C s
238 4.518098 9 C s 126 -4.179362 5 C s
151 -3.425244 6 C s 234 -2.798037 9 C s
285 -2.382244 10 C dxx 127 -2.306084 5 C px
292 2.282356 11 C s 217 2.257636 8 C s
Vector 447 Occ=0.000000D+00 E= 3.639439D+01
MO Center= 7.2D-01, 2.6D-01, 2.7D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.877065 5 C s 122 3.711288 5 C s
242 -3.265949 9 C s 267 3.193165 10 C s
180 -3.105814 7 C s 118 -3.085310 5 C s
140 -2.996969 5 C dxx 217 -2.764801 8 C s
184 -2.608185 7 C s 300 -2.595344 11 C s
Vector 448 Occ=0.000000D+00 E= 3.686574D+01
MO Center= 9.4D-01, 4.0D-01, 3.0D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.012811 5 C s 271 -5.757726 10 C s
155 -4.450700 6 C s 122 4.084917 5 C s
242 3.931291 9 C s 300 3.630734 11 C s
118 -3.065059 5 C s 151 -2.975434 6 C s
209 -2.978512 8 C s 238 2.961298 9 C s
Vector 449 Occ=0.000000D+00 E= 6.723059D+01
MO Center= 1.2D-01, -2.4D+00, -2.9D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 4.688026 12 O s 325 3.917892 12 O s
354 3.381593 13 O s 358 3.276250 13 O s
321 -3.191224 12 O s 217 2.863670 8 C s
350 -2.700870 13 O s 159 -2.086607 6 C s
320 1.997402 12 O s 343 -1.827867 12 O dxx
Vector 450 Occ=0.000000D+00 E= 6.768443D+01
MO Center= -1.5D+00, 1.5D+00, -1.1D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.237673 3 O s 64 4.982005 3 O s
60 -4.202238 3 O s 217 -2.670955 8 C s
59 2.613699 3 O s 82 -2.520578 3 O dxx
85 -2.484565 3 O dyy 87 -2.483905 3 O dzz
72 -2.462833 3 O s 76 -2.288297 3 O dxx
Vector 451 Occ=0.000000D+00 E= 6.810869D+01
MO Center= -4.8D-02, -2.6D+00, -1.5D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 -6.046638 13 O s 329 5.912855 12 O s
354 -3.810826 13 O s 325 3.334868 12 O s
350 3.283061 13 O s 321 -2.916137 12 O s
126 2.703913 5 C s 272 2.288832 10 C px
377 2.061988 13 O dzz 349 -2.031085 13 O s
Vector 452 Occ=0.000000D+00 E= 6.898132D+01
MO Center= -1.2D+00, 3.4D-01, 4.7D-01, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.806088 4 O s 93 5.083327 4 O s
89 -4.476745 4 O s 127 3.172788 5 C px
217 -3.144604 8 C s 111 -3.052392 4 O dxx
116 -2.951416 4 O dzz 114 -2.922099 4 O dyy
88 2.742766 4 O s 108 -2.496337 4 O dyy
center of mass
--------------
x = 0.03123752 y = -0.04802945 z = -0.00640407
moments of inertia (a.u.)
------------------
1822.197424533190 269.360932577657 -217.267649977551
269.360932577657 2323.708448535707 -36.632969276264
-217.267649977551 -36.632969276264 3827.221325555190
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -47.000000 -47.000000 94.000000
1 1 0 0 -0.656163 -0.240881 -0.240881 -0.174401
1 0 1 0 1.575063 0.517009 0.517009 0.541045
1 0 0 1 0.852250 -0.072088 -0.072088 0.996425
2 2 0 0 -42.576119 -630.227396 -630.227396 1217.878673
2 1 1 0 3.123162 68.624457 68.624457 -134.125753
2 1 0 1 -0.349540 -57.287278 -57.287278 114.225015
2 0 2 0 -65.481725 -467.935075 -467.935075 870.388425
2 0 1 1 1.774961 -11.299306 -11.299306 24.373572
2 0 0 2 -58.101531 -71.423879 -71.423879 84.746227
Line search:
step= 1.00 grad=-1.1D-06 hess= 3.2D-07 energy= -648.178808 mode=accept
new step= 1.00 predicted energy= -648.178808
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 C 6.0000 -3.46377638 0.75826390 -0.15084946
2 C 6.0000 -2.02816182 1.09091198 -0.39120291
3 O 8.0000 -1.59453203 1.86507008 -1.18400776
4 O 8.0000 -1.22749266 0.34780326 0.45509110
5 C 6.0000 0.15796673 0.46666202 0.35555601
6 C 6.0000 0.75314735 1.69785186 0.56468980
7 C 6.0000 2.13242803 1.80299520 0.52106212
8 C 6.0000 2.91067906 0.68073512 0.26988269
9 C 6.0000 2.30241498 -0.54257852 0.06693784
10 C 6.0000 0.91511586 -0.67825880 0.10890935
11 C 6.0000 0.37882199 -2.06362550 -0.11159604
12 O 8.0000 1.08138073 -2.96107680 -0.48425319
13 O 8.0000 -0.91836945 -2.27631459 0.14362224
14 H 1.0000 -3.70101513 0.83954692 0.90987241
15 H 1.0000 -3.65532854 -0.27323988 -0.45355133
16 H 1.0000 -4.08867073 1.42791603 -0.73363071
17 H 1.0000 0.13500064 2.56468985 0.74959487
18 H 1.0000 2.59806083 2.76680356 0.68343013
19 H 1.0000 3.98927291 0.76138696 0.23515431
20 H 1.0000 2.87950942 -1.43594964 -0.13151658
21 H 1.0000 -1.32882606 -1.44644433 0.42397661
Atomic Mass
-----------
C 12.000000
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 779.9426036929
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.1744011548 0.5410447817 0.9964245650
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C9H8O4 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 : 21
No. of electrons : 94
Alpha electrons : 47
Beta electrons : 47
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: 457
number of shells: 191
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-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.
--- ---------- --------- --------- ---------
C 0.70 49 20.0 434
O 0.60 49 18.0 434
H 0.35 45 21.0 434
Grid pruning is: on
Number of quadrature shells: 997
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 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.63622E-07
Largest S eigenvalue : 7.82462E-06
!! The overlap matrix has 5 vectors deemed linearly dependent with
eigenvalues:
4.64D-07 1.33D-06 3.51D-06 5.66D-06 7.82D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe0 formula=C9H8O4 charge=0 mult=1
Time after variat. SCF: 5978.9
Time prior to 1st pass: 5979.0
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.08 62083302
Stack Space remaining (MW): 62.26 62256188
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -648.1788078484 -1.43D+03 2.92D-06 7.38D-07 6038.2
d= 0,ls=0.0,diis 2 -648.1788076338 2.15D-07 1.97D-06 3.00D-06 6098.5
Total DFT energy = -648.178807633809
One electron energy = -2430.746262129487
Coulomb energy = 1088.164637089201
Exchange-Corr. energy = -85.539786286379
Nuclear repulsion energy = 779.942603692856
Numeric. integr. density = 93.999994677422
Total iterative time = 119.6s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.930187D+01
MO Center= -1.2D+00, 3.5D-01, 4.6D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.552835 4 O s 89 0.464187 4 O s
97 0.040663 4 O s
Vector 2 Occ=2.000000D+00 E=-1.925382D+01
MO Center= -9.2D-01, -2.3D+00, 1.4D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
349 0.552776 13 O s 350 0.464451 13 O s
358 0.031757 13 O s
Vector 3 Occ=2.000000D+00 E=-1.923247D+01
MO Center= -1.6D+00, 1.9D+00, -1.2D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.552749 3 O s 60 0.464518 3 O s
68 0.034376 3 O s
Vector 4 Occ=2.000000D+00 E=-1.919335D+01
MO Center= 1.1D+00, -3.0D+00, -4.8D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
320 0.552751 12 O s 321 0.464529 12 O s
329 0.034676 12 O s
Vector 5 Occ=2.000000D+00 E=-1.039231D+01
MO Center= -2.0D+00, 1.1D+00, -3.9D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565175 2 C s 31 0.455137 2 C s
39 0.078518 2 C s
Vector 6 Occ=2.000000D+00 E=-1.036350D+01
MO Center= 3.8D-01, -2.1D+00, -1.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
291 0.565209 11 C s 292 0.455026 11 C s
300 0.054849 11 C s 296 0.026047 11 C s
Vector 7 Occ=2.000000D+00 E=-1.032509D+01
MO Center= 1.6D-01, 4.7D-01, 3.6D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.565221 5 C s 118 0.454649 5 C s
126 0.047181 5 C s 122 0.029973 5 C s
Vector 8 Occ=2.000000D+00 E=-1.026776D+01
MO Center= 9.2D-01, -6.8D-01, 1.1D-01, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 0.565025 10 C s 263 0.454573 10 C s
271 0.036967 10 C s 267 0.032202 10 C s
Vector 9 Occ=2.000000D+00 E=-1.026006D+01
MO Center= -3.5D+00, 7.6D-01, -1.5D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565091 1 C s 2 0.455008 1 C s
10 0.055588 1 C s 14 0.031781 1 C s
6 0.027886 1 C s 43 -0.027601 2 C s
Vector 10 Occ=2.000000D+00 E=-1.025743D+01
MO Center= 2.1D+00, 1.8D+00, 5.2D-01, r^2= 8.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.556354 7 C s 176 0.447846 7 C s
146 0.096520 6 C s 147 0.077728 6 C s
184 0.041138 7 C s 180 0.031063 7 C s
Vector 11 Occ=2.000000D+00 E=-1.025547D+01
MO Center= 7.9D-01, 1.7D+00, 5.6D-01, r^2= 8.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.556775 6 C s 147 0.448055 6 C s
175 -0.096499 7 C s 176 -0.077631 7 C s
151 0.033999 6 C s 155 0.033469 6 C s
Vector 12 Occ=2.000000D+00 E=-1.025219D+01
MO Center= 2.3D+00, -5.3D-01, 6.9D-02, r^2= 5.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 0.561529 9 C s 234 0.451907 9 C s
204 0.062221 8 C s 205 0.050148 8 C s
238 0.033223 9 C s 242 0.031480 9 C s
Vector 13 Occ=2.000000D+00 E=-1.024913D+01
MO Center= 2.9D+00, 6.7D-01, 2.7D-01, r^2= 5.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 0.561223 8 C s 205 0.451722 8 C s
233 -0.062440 9 C s 234 -0.050181 9 C s
213 0.039432 8 C s 209 0.032716 8 C s
Vector 14 Occ=2.000000D+00 E=-1.182901D+00
MO Center= -1.3D+00, 7.2D-01, -3.3D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.418108 4 O s 97 0.255007 4 O s
64 0.230612 3 O s 35 0.197065 2 C s
68 0.147647 3 O s 89 -0.139949 4 O s
122 0.093172 5 C s 88 -0.090634 4 O s
31 -0.086203 2 C s 39 0.085166 2 C s
Vector 15 Occ=2.000000D+00 E=-1.141427D+00
MO Center= -2.7D-01, -2.1D+00, -5.0D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
354 0.407298 13 O s 325 0.242413 12 O s
358 0.241733 13 O s 296 0.221877 11 C s
350 -0.136611 13 O s 329 0.128412 12 O s
292 -0.095572 11 C s 349 -0.088575 13 O s
321 -0.082365 12 O s 64 -0.081292 3 O s
Vector 16 Occ=2.000000D+00 E=-1.097941D+00
MO Center= -1.5D+00, 1.2D+00, -5.5D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.415912 3 O s 93 -0.298347 4 O s
68 0.248384 3 O s 97 -0.197718 4 O s
60 -0.142010 3 O s 35 0.125819 2 C s
89 0.099568 4 O s 38 -0.092733 2 C pz
59 -0.092222 3 O s 37 0.088161 2 C py
Vector 17 Occ=2.000000D+00 E=-1.055926D+00
MO Center= 3.2D-01, -2.5D+00, -2.0D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 0.408866 12 O s 354 -0.315483 13 O s
329 0.281760 12 O s 358 -0.193905 13 O s
321 -0.140386 12 O s 297 0.112141 11 C px
350 0.105577 13 O s 296 0.098332 11 C s
320 -0.091079 12 O s 293 0.089490 11 C px
Vector 18 Occ=2.000000D+00 E=-9.176360D-01
MO Center= 1.3D+00, 4.9D-01, 2.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.215051 10 C s 122 0.213462 5 C s
238 0.200367 9 C s 151 0.196672 6 C s
180 0.197374 7 C s 209 0.182926 8 C s
93 -0.080430 4 O s 263 -0.080437 10 C s
271 0.078205 10 C s 118 -0.077480 5 C s
Vector 19 Occ=2.000000D+00 E=-8.320365D-01
MO Center= -9.6D-01, 7.0D-01, 7.8D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.271069 1 C s 35 0.201395 2 C s
209 0.180968 8 C s 122 -0.167278 5 C s
180 0.149324 7 C s 94 -0.126224 4 O px
68 -0.106941 3 O s 64 -0.104219 3 O s
238 0.104641 9 C s 2 -0.098556 1 C s
Vector 20 Occ=2.000000D+00 E=-8.127949D-01
MO Center= 1.1D+00, 3.5D-01, 2.6D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.278461 10 C s 151 -0.246184 6 C s
180 -0.223617 7 C s 238 0.200471 9 C s
263 -0.102139 10 C s 124 -0.089020 5 C py
147 0.088798 6 C s 6 0.086843 1 C s
296 0.085708 11 C s 176 0.084755 7 C s
Vector 21 Occ=2.000000D+00 E=-7.857154D-01
MO Center= -2.8D-01, 6.7D-01, 1.1D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.268042 1 C s 209 -0.233312 8 C s
122 0.191183 5 C s 151 0.173249 6 C s
238 -0.157496 9 C s 93 -0.111533 4 O s
2 -0.099350 1 C s 36 -0.090884 2 C px
205 0.085567 8 C s 10 0.080362 1 C s
Vector 22 Occ=2.000000D+00 E=-6.974780D-01
MO Center= -3.6D-01, 3.6D-01, 1.7D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.188070 4 O px 209 0.184253 8 C s
6 0.157710 1 C s 98 0.145923 4 O px
35 -0.143197 2 C s 296 -0.126100 11 C s
90 0.125373 4 O px 151 -0.122655 6 C s
267 -0.118864 10 C s 122 0.116422 5 C s
Vector 23 Occ=2.000000D+00 E=-6.807269D-01
MO Center= 1.2D+00, 2.4D-01, 2.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.240672 7 C s 238 -0.218848 9 C s
296 0.185137 11 C s 151 -0.153226 6 C s
124 -0.118383 5 C py 211 0.113213 8 C py
267 0.109098 10 C s 354 -0.104959 13 O s
268 -0.097487 10 C px 419 0.088909 18 H s
Vector 24 Occ=2.000000D+00 E=-6.449749D-01
MO Center= -3.4D-01, -1.5D+00, 1.5D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
355 0.246539 13 O px 296 0.207474 11 C s
351 0.165099 13 O px 359 0.158397 13 O px
449 -0.155636 21 H s 297 -0.131112 11 C px
325 -0.130559 12 O s 448 -0.127041 21 H s
356 -0.115553 13 O py 329 -0.109197 12 O s
Vector 25 Occ=2.000000D+00 E=-6.246275D-01
MO Center= 5.9D-01, 2.7D-01, 2.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.175351 5 C s 238 -0.150197 9 C s
269 0.146697 10 C py 35 0.142790 2 C s
123 0.127614 5 C px 151 -0.122113 6 C s
439 -0.103500 20 H s 265 0.100028 10 C py
242 -0.098158 9 C s 409 -0.097271 17 H s
Vector 26 Occ=2.000000D+00 E=-5.734545D-01
MO Center= 9.3D-01, -6.6D-02, 1.6D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.151044 8 C s 429 0.124262 19 H s
298 0.122343 11 C py 238 -0.120969 9 C s
93 -0.115540 4 O s 152 -0.115736 6 C px
356 0.108659 13 O py 296 0.106712 11 C s
180 -0.105832 7 C s 269 -0.105958 10 C py
Vector 27 Occ=2.000000D+00 E=-5.452392D-01
MO Center= -1.9D+00, 9.8D-01, -3.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.225028 2 C s 68 -0.166810 3 O s
36 -0.163320 2 C px 65 -0.160863 3 O px
7 0.151312 1 C px 14 -0.142409 1 C s
64 -0.143011 3 O s 69 -0.121663 3 O px
44 -0.113410 2 C px 61 -0.110748 3 O px
Vector 28 Occ=2.000000D+00 E=-5.428789D-01
MO Center= -3.6D-01, 8.1D-01, -1.1D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.187219 3 O s 68 0.164452 3 O s
94 -0.139265 4 O px 35 -0.131400 2 C s
95 -0.127749 4 O py 67 -0.124615 3 O pz
99 -0.120766 4 O py 98 -0.115005 4 O px
66 0.109872 3 O py 97 0.109124 4 O s
Vector 29 Occ=2.000000D+00 E=-5.364631D-01
MO Center= -7.6D-01, 6.1D-01, 5.3D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.200059 4 O pz 100 0.183601 4 O pz
92 0.134814 4 O pz 37 0.115977 2 C py
14 -0.110905 1 C s 304 0.111325 11 C s
66 0.100149 3 O py 38 0.094753 2 C pz
272 0.092956 10 C px 188 -0.090502 7 C s
Vector 30 Occ=2.000000D+00 E=-5.117323D-01
MO Center= 9.7D-01, 7.6D-01, 1.6D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.160922 7 C py 210 0.143091 8 C px
419 0.130524 18 H s 296 -0.121187 11 C s
178 0.110817 7 C py 429 0.103159 19 H s
269 0.100467 10 C py 124 -0.099843 5 C py
206 0.099446 8 C px 66 0.095223 3 O py
Vector 31 Occ=2.000000D+00 E=-4.974718D-01
MO Center= -7.0D-01, 6.7D-01, -1.3D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.161247 3 O pz 37 0.131737 2 C py
71 0.118055 3 O pz 63 0.110107 3 O pz
181 -0.110375 7 C px 379 0.104014 14 H s
211 -0.102444 8 C py 68 -0.100420 3 O s
240 0.099720 9 C py 9 0.097052 1 C pz
Vector 32 Occ=2.000000D+00 E=-4.763695D-01
MO Center= 2.7D-02, -1.7D+00, -1.2D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
299 0.223814 11 C pz 357 0.191025 13 O pz
361 0.162563 13 O pz 295 0.144319 11 C pz
353 0.127235 13 O pz 328 0.123909 12 O pz
327 -0.115699 12 O py 303 0.114139 11 C pz
332 0.106701 12 O pz 270 0.099515 10 C pz
Vector 33 Occ=2.000000D+00 E=-4.719894D-01
MO Center= 9.1D-01, -1.5D-01, 1.1D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.155358 6 C py 409 0.138313 17 H s
439 -0.138470 20 H s 240 0.122100 9 C py
239 -0.112744 9 C px 408 0.107741 17 H s
149 0.106869 6 C py 267 0.104282 10 C s
438 -0.104001 20 H s 122 -0.100901 5 C s
Vector 34 Occ=2.000000D+00 E=-4.644499D-01
MO Center= 6.3D-01, -1.4D+00, -1.3D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 0.213424 12 O s 325 0.188278 12 O s
327 -0.184958 12 O py 297 -0.134140 11 C px
323 -0.130347 12 O py 331 -0.126484 12 O py
326 0.120664 12 O px 328 -0.114125 12 O pz
298 0.113011 11 C py 239 -0.099615 9 C px
Vector 35 Occ=2.000000D+00 E=-4.570894D-01
MO Center= -2.1D+00, 4.6D-01, -3.0D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.177561 1 C py 399 0.149004 16 H s
96 -0.137384 4 O pz 68 0.134145 3 O s
66 0.128443 3 O py 389 -0.125212 15 H s
4 0.122869 1 C py 67 -0.119321 3 O pz
14 0.114687 1 C s 100 -0.114995 4 O pz
Vector 36 Occ=2.000000D+00 E=-4.482438D-01
MO Center= -1.7D+00, 7.5D-01, -5.6D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
399 0.183955 16 H s 7 -0.163931 1 C px
94 -0.140936 4 O px 9 -0.139595 1 C pz
398 0.127811 16 H s 98 -0.127015 4 O px
210 0.118381 8 C px 123 0.117241 5 C px
3 -0.111973 1 C px 93 0.108236 4 O s
Vector 37 Occ=2.000000D+00 E=-4.340637D-01
MO Center= -1.4D+00, 5.8D-01, 8.1D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.183168 4 O py 99 0.179977 4 O py
128 -0.157244 5 C py 379 -0.152400 14 H s
9 -0.148088 1 C pz 389 0.148766 15 H s
8 -0.124245 1 C py 91 0.124275 4 O py
66 0.109721 3 O py 211 -0.108216 8 C py
Vector 38 Occ=2.000000D+00 E=-4.286534D-01
MO Center= 6.2D-01, -4.3D-01, 2.1D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
356 0.221366 13 O py 358 -0.164099 13 O s
360 0.164486 13 O py 352 0.151145 13 O py
354 -0.138073 13 O s 181 0.130703 7 C px
419 0.123321 18 H s 152 -0.121267 6 C px
449 0.120357 21 H s 182 0.109558 7 C py
Vector 39 Occ=2.000000D+00 E=-4.082725D-01
MO Center= 1.2D-01, 6.2D-01, -6.8D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.152577 3 O pz 183 -0.123749 7 C pz
71 0.119588 3 O pz 125 -0.118143 5 C pz
66 0.114918 3 O py 154 -0.114664 6 C pz
241 -0.112624 9 C pz 70 0.104169 3 O py
63 0.102811 3 O pz 37 0.099666 2 C py
Vector 40 Occ=2.000000D+00 E=-3.975948D-01
MO Center= 1.3D+00, 5.5D-01, 1.6D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.143577 7 C py 240 0.131793 9 C py
212 -0.116447 8 C pz 439 -0.115715 20 H s
211 -0.103508 8 C py 186 0.098045 7 C py
178 0.096977 7 C py 124 0.090253 5 C py
244 0.089301 9 C py 66 -0.088694 3 O py
Vector 41 Occ=2.000000D+00 E=-3.882116D-01
MO Center= 8.9D-01, -3.7D-02, 1.5D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
356 0.161916 13 O py 268 0.146772 10 C px
210 0.143340 8 C px 239 -0.142204 9 C px
360 0.126721 13 O py 429 0.121794 19 H s
352 0.110054 13 O py 152 0.109374 6 C px
96 -0.108308 4 O pz 181 -0.108259 7 C px
Vector 42 Occ=2.000000D+00 E=-3.633789D-01
MO Center= -1.2D-01, 2.6D-01, -2.1D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 0.224315 5 C py 95 -0.199561 4 O py
99 -0.198778 4 O py 100 -0.136221 4 O pz
91 -0.135370 4 O py 96 -0.135756 4 O pz
66 0.131211 3 O py 67 0.126791 3 O pz
356 -0.125947 13 O py 70 0.116510 3 O py
Vector 43 Occ=2.000000D+00 E=-3.393825D-01
MO Center= 6.6D-02, -2.2D+00, -9.2D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
357 0.305613 13 O pz 361 0.280176 13 O pz
328 -0.260888 12 O pz 332 -0.220582 12 O pz
353 0.203780 13 O pz 324 -0.173676 12 O pz
299 -0.079126 11 C pz 355 0.077686 13 O px
101 -0.073530 4 O s 356 -0.072217 13 O py
Vector 44 Occ=2.000000D+00 E=-3.297619D-01
MO Center= -1.6D+00, 1.4D+00, -7.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.358772 3 O px 69 0.322135 3 O px
61 0.243012 3 O px 14 0.217573 1 C s
43 -0.165716 2 C s 44 0.144983 2 C px
95 -0.126686 4 O py 99 -0.116701 4 O py
67 0.114332 3 O pz 71 0.105988 3 O pz
Vector 45 Occ=2.000000D+00 E=-3.005615D-01
MO Center= 8.9D-01, -2.3D+00, -2.8D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
326 0.290551 12 O px 330 0.258878 12 O px
327 0.241134 12 O py 331 0.220289 12 O py
322 0.197721 12 O px 323 0.163240 12 O py
304 -0.124321 11 C s 355 0.124893 13 O px
269 0.122297 10 C py 300 -0.110857 11 C s
Vector 46 Occ=2.000000D+00 E=-2.908693D-01
MO Center= 1.3D+00, -3.9D-02, 1.5D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
270 0.223043 10 C pz 183 -0.198849 7 C pz
274 0.172620 10 C pz 187 -0.161802 7 C pz
154 -0.142978 6 C pz 241 0.143585 9 C pz
266 0.139155 10 C pz 328 -0.129974 12 O pz
179 -0.125347 7 C pz 327 0.118555 12 O py
Vector 47 Occ=2.000000D+00 E=-2.856847D-01
MO Center= 1.3D+00, 5.6D-01, 3.0D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.221401 5 C pz 212 -0.218966 8 C pz
129 0.189081 5 C pz 216 -0.181515 8 C pz
154 0.170254 6 C pz 241 -0.163636 9 C pz
121 0.138481 5 C pz 158 0.138940 6 C pz
208 -0.138032 8 C pz 245 -0.128747 9 C pz
Vector 48 Occ=0.000000D+00 E=-6.088701D-02
MO Center= 1.1D+00, -2.4D-01, 1.4D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 0.449706 10 C pz 133 -0.340975 5 C pz
187 0.270330 7 C pz 191 0.261285 7 C pz
274 0.244032 10 C pz 131 -0.232860 5 C px
43 -0.225920 2 C s 249 -0.225173 9 C pz
303 0.209987 11 C pz 129 -0.201272 5 C pz
Vector 49 Occ=0.000000D+00 E=-3.544779D-02
MO Center= 3.0D-01, 8.1D-01, 6.7D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -0.671622 2 C s 14 0.618307 1 C s
162 0.457511 6 C pz 131 -0.355372 5 C px
133 -0.357007 5 C pz 217 -0.344136 8 C s
160 0.330166 6 C px 188 -0.312621 7 C s
41 0.280262 2 C py 249 0.281335 9 C pz
Vector 50 Occ=0.000000D+00 E=-1.636600D-02
MO Center= -9.6D-01, 9.4D-01, 4.6D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.073311 1 C s 381 -0.737009 14 H s
411 -0.711305 17 H s 217 0.525074 8 C s
131 0.494932 5 C px 44 0.405327 2 C px
160 -0.401965 6 C px 161 0.337981 6 C py
391 0.325535 15 H s 42 0.322420 2 C pz
Vector 51 Occ=0.000000D+00 E=-1.077362D-02
MO Center= -2.8D+00, 7.7D-01, 4.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.644611 1 C s 217 1.281295 8 C s
43 -1.233439 2 C s 381 -1.206643 14 H s
411 -1.139035 17 H s 391 -1.050950 15 H s
160 -0.925494 6 C px 401 -0.632901 16 H s
246 0.565520 9 C s 190 0.512073 7 C py
Vector 52 Occ=0.000000D+00 E= 1.377112D-03
MO Center= 2.3D+00, 2.1D+00, 5.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.079952 1 C s 43 -2.473130 2 C s
421 2.449595 18 H s 217 -2.247922 8 C s
190 -1.800191 7 C py 431 1.805162 19 H s
131 -1.492578 5 C px 188 -1.194361 7 C s
160 1.048056 6 C px 277 -0.954137 10 C py
Vector 53 Occ=0.000000D+00 E= 1.724598D-02
MO Center= 1.4D+00, 9.8D-01, 5.1D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
411 3.439073 17 H s 217 2.829941 8 C s
431 -2.685119 19 H s 161 -2.252756 6 C py
159 -2.220347 6 C s 218 1.924099 8 C px
441 -1.900385 20 H s 189 -1.845312 7 C px
248 -1.655588 9 C py 421 1.115061 18 H s
Vector 54 Occ=0.000000D+00 E= 2.555893D-02
MO Center= -2.3D+00, 6.9D-01, 3.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.157249 1 C s 43 -4.391893 2 C s
401 -2.761893 16 H s 451 1.890987 21 H s
411 1.844607 17 H s 131 -1.755523 5 C px
160 1.590397 6 C px 248 1.366385 9 C py
161 -1.256147 6 C py 421 -1.257321 18 H s
Vector 55 Occ=0.000000D+00 E= 3.260913D-02
MO Center= -1.9D+00, 4.7D-01, 1.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.934778 1 C s 43 -4.914148 2 C s
381 -3.159268 14 H s 44 2.446000 2 C px
431 -2.075250 19 H s 411 1.870208 17 H s
15 1.839500 1 C px 160 1.735175 6 C px
218 1.656306 8 C px 441 1.572209 20 H s
Vector 56 Occ=0.000000D+00 E= 3.363349D-02
MO Center= 2.6D-01, 8.4D-01, 2.2D-01, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
421 -4.388842 18 H s 14 4.101453 1 C s
190 3.365391 7 C py 43 -3.347382 2 C s
411 2.799358 17 H s 441 2.794614 20 H s
161 -2.193072 6 C py 248 2.187345 9 C py
401 1.504875 16 H s 277 -1.486447 10 C py
Vector 57 Occ=0.000000D+00 E= 4.355758D-02
MO Center= 4.9D-01, -5.4D-01, 9.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 1.583868 15 H s 401 -1.274259 16 H s
14 -1.170448 1 C s 431 0.920467 19 H s
451 -0.907286 21 H s 220 0.797926 8 C pz
133 -0.783877 5 C pz 191 -0.770386 7 C pz
190 0.706539 7 C py 421 -0.708583 18 H s
Vector 58 Occ=0.000000D+00 E= 4.662149D-02
MO Center= -4.0D-01, 3.3D-01, 2.6D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.796595 1 C s 43 -5.207432 2 C s
44 2.209524 2 C px 391 -2.126911 15 H s
188 -2.115195 7 C s 401 2.111575 16 H s
441 -2.026316 20 H s 421 1.837206 18 H s
411 -1.810949 17 H s 15 1.626134 1 C px
Vector 59 Occ=0.000000D+00 E= 5.075438D-02
MO Center= 3.8D-01, 8.7D-03, 1.1D-01, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.787198 1 C s 43 -7.744059 2 C s
218 -4.341068 8 C px 431 4.274972 19 H s
441 -4.134554 20 H s 217 4.055719 8 C s
44 3.866140 2 C px 159 -3.875126 6 C s
247 3.149722 9 C px 15 2.973673 1 C px
Vector 60 Occ=0.000000D+00 E= 5.760979D-02
MO Center= 2.1D-01, 7.2D-01, -4.0D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.597159 1 C s 44 4.163714 2 C px
217 -3.445312 8 C s 160 2.820392 6 C px
431 -2.819063 19 H s 441 2.735737 20 H s
421 2.709235 18 H s 159 2.611149 6 C s
190 -2.580934 7 C py 381 2.386221 14 H s
Vector 61 Occ=0.000000D+00 E= 6.256273D-02
MO Center= -5.7D-01, 1.4D-01, 7.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 4.271277 5 C px 451 2.724036 21 H s
391 -2.709898 15 H s 14 2.457174 1 C s
411 -2.072676 17 H s 401 2.048414 16 H s
101 1.809692 4 O s 160 -1.564258 6 C px
161 1.552800 6 C py 132 -1.294008 5 C py
Vector 62 Occ=0.000000D+00 E= 7.124479D-02
MO Center= -7.8D-03, 8.4D-01, -6.6D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
411 3.216288 17 H s 160 2.789171 6 C px
421 -2.727239 18 H s 431 2.263788 19 H s
188 -2.198053 7 C s 304 1.817475 11 C s
381 -1.675165 14 H s 190 1.653787 7 C py
247 1.553174 9 C px 159 -1.501090 6 C s
Vector 63 Occ=0.000000D+00 E= 8.035836D-02
MO Center= -6.3D-01, -7.3D-01, 5.3D-02, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.675192 2 C s 14 -7.246587 1 C s
131 4.905425 5 C px 217 4.633494 8 C s
441 -4.414428 20 H s 160 -3.846635 6 C px
188 3.587437 7 C s 248 -3.182975 9 C py
15 -3.117163 1 C px 159 -3.091901 6 C s
Vector 64 Occ=0.000000D+00 E= 8.413570D-02
MO Center= 4.1D-01, 1.8D-01, -1.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 3.157322 10 C pz 133 -2.521043 5 C pz
14 -2.037415 1 C s 304 -1.846985 11 C s
411 1.825329 17 H s 307 -1.780272 11 C pz
131 -1.759369 5 C px 249 -1.651981 9 C pz
188 1.623386 7 C s 217 -1.592820 8 C s
Vector 65 Occ=0.000000D+00 E= 9.299926D-02
MO Center= -1.8D+00, 4.4D-01, 2.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 6.186261 7 C s 217 5.501307 8 C s
304 -4.916217 11 C s 17 3.657579 1 C pz
381 -3.549275 14 H s 160 -3.524910 6 C px
44 -3.382393 2 C px 130 -2.978718 5 C s
277 -2.740955 10 C py 189 -2.206570 7 C px
Vector 66 Occ=0.000000D+00 E= 9.443348D-02
MO Center= -7.7D-01, 7.7D-01, -4.8D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.758561 1 C s 44 3.611625 2 C px
131 2.952783 5 C px 421 2.448465 18 H s
190 -2.356100 7 C py 46 2.311778 2 C pz
278 -2.198891 10 C pz 133 2.145878 5 C pz
16 2.044769 1 C py 381 -2.029031 14 H s
Vector 67 Occ=0.000000D+00 E= 1.006824D-01
MO Center= -1.3D+00, 1.0D-01, -3.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.376885 2 C s 304 15.251837 11 C s
188 -10.814445 7 C s 14 -9.935184 1 C s
159 -6.875869 6 C s 277 6.604329 10 C py
219 6.459157 8 C py 247 5.355361 9 C px
190 5.192772 7 C py 15 -4.785072 1 C px
Vector 68 Occ=0.000000D+00 E= 1.046947D-01
MO Center= 1.6D+00, 1.1D+00, 3.0D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 8.972762 8 C s 131 6.178357 5 C px
190 5.511273 7 C py 159 -4.784397 6 C s
160 -4.361142 6 C px 14 4.031398 1 C s
421 -3.871786 18 H s 304 3.602510 11 C s
219 3.575755 8 C py 44 3.276361 2 C px
Vector 69 Occ=0.000000D+00 E= 1.079747D-01
MO Center= -4.5D-01, 7.7D-01, 3.4D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.835111 6 C s 217 -10.754736 8 C s
189 6.617274 7 C px 131 -5.225021 5 C px
161 4.952339 6 C py 275 4.856956 10 C s
130 4.621616 5 C s 411 -4.501474 17 H s
190 -4.337775 7 C py 43 3.906052 2 C s
Vector 70 Occ=0.000000D+00 E= 1.164040D-01
MO Center= -3.0D-01, 6.1D-01, 2.7D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.769433 1 C s 217 17.129496 8 C s
188 14.040626 7 C s 304 -12.965498 11 C s
43 -12.580705 2 C s 160 -9.853477 6 C px
130 -6.218071 5 C s 44 5.947100 2 C px
132 -5.682234 5 C py 159 -5.392765 6 C s
Vector 71 Occ=0.000000D+00 E= 1.226582D-01
MO Center= 7.9D-01, 3.2D-01, 3.5D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 7.560617 7 C s 304 -6.878331 11 C s
160 -5.417567 6 C px 411 -4.678710 17 H s
246 -3.894738 9 C s 218 -3.671476 8 C px
130 -3.613952 5 C s 43 3.554807 2 C s
219 -3.508370 8 C py 431 3.208682 19 H s
Vector 72 Occ=0.000000D+00 E= 1.241121D-01
MO Center= 1.7D+00, -7.3D-02, 3.6D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 14.818822 7 C s 304 -14.876576 11 C s
218 10.622882 8 C px 159 10.007663 6 C s
431 -8.520735 19 H s 219 -8.365835 8 C py
43 8.140747 2 C s 14 -7.464922 1 C s
247 -7.332315 9 C px 246 -5.860949 9 C s
Vector 73 Occ=0.000000D+00 E= 1.290438D-01
MO Center= 8.8D-01, 7.0D-01, 2.7D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.080560 8 C s 411 5.974306 17 H s
161 -4.736662 6 C py 431 -4.213922 19 H s
218 3.964836 8 C px 159 -3.328012 6 C s
44 -3.106655 2 C px 248 -3.115343 9 C py
189 -3.002563 7 C px 391 -2.547966 15 H s
Vector 74 Occ=0.000000D+00 E= 1.316330D-01
MO Center= 1.9D+00, 1.2D+00, 4.2D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 11.298740 11 C s 190 10.947297 7 C py
188 -9.953922 7 C s 421 -9.598005 18 H s
43 -7.004710 2 C s 159 -6.544907 6 C s
248 6.227087 9 C py 219 5.574945 8 C py
277 4.687497 10 C py 441 4.653616 20 H s
Vector 75 Occ=0.000000D+00 E= 1.365012D-01
MO Center= 4.7D-01, -5.6D-02, 4.7D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 7.294367 8 C s 14 -5.399398 1 C s
441 -4.879403 20 H s 44 -4.546149 2 C px
189 -4.555004 7 C px 248 -4.212786 9 C py
451 -4.208406 21 H s 131 -3.580535 5 C px
246 3.269648 9 C s 160 -3.252390 6 C px
Vector 76 Occ=0.000000D+00 E= 1.396239D-01
MO Center= -1.3D-01, 4.9D-01, 2.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 7.000235 8 C s 159 -3.991838 6 C s
160 -3.177654 6 C px 401 -2.853364 16 H s
17 -2.654850 1 C pz 451 2.608449 21 H s
189 -2.591638 7 C px 381 2.595936 14 H s
190 2.164870 7 C py 14 -2.147630 1 C s
Vector 77 Occ=0.000000D+00 E= 1.415503D-01
MO Center= -1.1D+00, 6.9D-01, 2.9D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 21.836251 1 C s 43 -14.839271 2 C s
188 -10.528515 7 C s 160 8.558876 6 C px
217 -6.365523 8 C s 44 6.238782 2 C px
304 4.789217 11 C s 130 4.636226 5 C s
411 4.481326 17 H s 401 -4.321462 16 H s
Vector 78 Occ=0.000000D+00 E= 1.466544D-01
MO Center= 2.5D-01, -5.4D-01, 1.7D-04, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 14.914562 8 C s 159 -9.181247 6 C s
14 -7.980339 1 C s 189 -7.349961 7 C px
160 -6.910234 6 C px 190 5.481464 7 C py
304 4.308530 11 C s 391 4.305815 15 H s
219 3.897958 8 C py 246 3.371327 9 C s
Vector 79 Occ=0.000000D+00 E= 1.513451D-01
MO Center= -1.0D+00, 1.3D+00, -8.8D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.778142 1 C s 44 8.905375 2 C px
43 -6.858543 2 C s 217 -6.573818 8 C s
160 5.638220 6 C px 133 4.409630 5 C pz
401 4.063583 16 H s 15 4.033774 1 C px
162 -3.900911 6 C pz 451 -3.673197 21 H s
Vector 80 Occ=0.000000D+00 E= 1.525756D-01
MO Center= 5.6D-01, -1.1D-01, 2.0D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 7.954000 20 H s 247 -7.130430 9 C px
219 -6.304383 8 C py 217 -6.102858 8 C s
248 6.127168 9 C py 14 -5.844284 1 C s
44 -5.662027 2 C px 189 5.409134 7 C px
305 -4.895951 11 C px 131 -4.783436 5 C px
Vector 81 Occ=0.000000D+00 E= 1.601876D-01
MO Center= -6.5D-01, 2.0D-01, 3.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.531664 1 C s 43 -16.565299 2 C s
217 -8.323651 8 C s 44 7.224196 2 C px
160 6.840019 6 C px 188 -5.793164 7 C s
132 4.841675 5 C py 248 4.635654 9 C py
381 -4.221427 14 H s 15 4.121191 1 C px
Vector 82 Occ=0.000000D+00 E= 1.647415D-01
MO Center= 6.9D-01, -7.9D-01, -1.9D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.064223 2 C s 14 -13.515167 1 C s
188 8.302761 7 C s 304 -7.593662 11 C s
217 6.442367 8 C s 130 -6.368646 5 C s
218 6.268607 8 C px 431 -5.707149 19 H s
246 -5.309805 9 C s 305 5.264340 11 C px
Vector 83 Occ=0.000000D+00 E= 1.709696D-01
MO Center= -5.5D-01, 6.7D-01, 1.7D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 9.741438 8 C s 219 8.087877 8 C py
188 -7.387552 7 C s 189 -7.130405 7 C px
159 -7.080942 6 C s 304 4.550579 11 C s
391 4.544451 15 H s 246 4.275166 9 C s
421 4.192333 18 H s 161 4.020917 6 C py
Vector 84 Occ=0.000000D+00 E= 1.728722D-01
MO Center= -5.0D-01, 2.6D-01, 6.0D-02, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 26.992658 8 C s 159 -19.805235 6 C s
160 -13.516157 6 C px 189 -11.247095 7 C px
190 10.260661 7 C py 275 -9.592077 10 C s
131 9.144687 5 C px 218 -9.059634 8 C px
130 -8.608729 5 C s 441 -8.606886 20 H s
Vector 85 Occ=0.000000D+00 E= 1.842536D-01
MO Center= -2.3D-01, 2.8D-01, 2.2D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 15.929226 1 C s 217 -13.083708 8 C s
188 -12.688300 7 C s 43 -9.976522 2 C s
161 8.059886 6 C py 44 7.876511 2 C px
159 7.588353 6 C s 218 6.992817 8 C px
411 -6.684149 17 H s 160 5.804946 6 C px
Vector 86 Occ=0.000000D+00 E= 1.874041D-01
MO Center= -2.2D-03, 4.6D-01, -1.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 34.320379 1 C s 43 -29.407893 2 C s
44 14.751382 2 C px 217 11.063806 8 C s
15 8.877079 1 C px 160 -7.342676 6 C px
159 -7.072778 6 C s 304 -5.875997 11 C s
218 -4.638510 8 C px 131 4.587298 5 C px
Vector 87 Occ=0.000000D+00 E= 1.910534D-01
MO Center= 8.7D-01, 4.9D-01, 2.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 24.480438 8 C s 159 -18.061873 6 C s
189 -15.555091 7 C px 304 9.399277 11 C s
275 -8.326560 10 C s 219 8.198520 8 C py
43 -7.402662 2 C s 190 7.296310 7 C py
131 -6.730192 5 C px 161 -6.327837 6 C py
Vector 88 Occ=0.000000D+00 E= 1.943211D-01
MO Center= 7.4D-01, 5.9D-01, 2.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.077167 1 C s 44 14.522300 2 C px
131 11.673180 5 C px 277 -7.494762 10 C py
130 -5.998162 5 C s 246 -5.051437 9 C s
43 -4.911282 2 C s 15 4.051088 1 C px
133 3.813460 5 C pz 247 3.235868 9 C px
Vector 89 Occ=0.000000D+00 E= 1.977289D-01
MO Center= 1.6D-01, 1.3D-01, 2.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -24.212659 2 C s 14 23.340849 1 C s
217 17.524803 8 C s 159 -9.974867 6 C s
131 -9.390857 5 C px 189 -9.055086 7 C px
44 8.506387 2 C px 304 -7.021427 11 C s
132 -4.955184 5 C py 247 -4.696220 9 C px
Vector 90 Occ=0.000000D+00 E= 2.016482D-01
MO Center= -2.7D-01, 1.0D-02, 4.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 -23.942878 11 C s 188 23.129327 7 C s
14 20.875232 1 C s 43 -20.235744 2 C s
277 -12.632156 10 C py 276 -11.189826 10 C px
246 -10.979247 9 C s 219 -10.553133 8 C py
130 -7.955209 5 C s 160 -7.294488 6 C px
Vector 91 Occ=0.000000D+00 E= 2.059640D-01
MO Center= 5.1D-01, 3.9D-01, 3.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -26.465344 8 C s 14 25.789516 1 C s
43 -25.542189 2 C s 159 17.140760 6 C s
188 -16.469077 7 C s 189 13.755770 7 C px
130 13.308375 5 C s 160 12.805006 6 C px
161 10.253897 6 C py 304 9.285969 11 C s
Vector 92 Occ=0.000000D+00 E= 2.142957D-01
MO Center= -1.0D+00, 6.2D-02, 1.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 28.385208 8 C s 159 -17.996072 6 C s
43 -15.805279 2 C s 14 14.152949 1 C s
189 -12.783461 7 C px 160 -11.354744 6 C px
130 -8.846268 5 C s 188 7.609383 7 C s
275 -7.118860 10 C s 161 -6.626870 6 C py
Vector 93 Occ=0.000000D+00 E= 2.166224D-01
MO Center= 4.1D-01, 2.7D-01, 6.6D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 25.968016 1 C s 44 17.088158 2 C px
278 -10.721645 10 C pz 133 9.772679 5 C pz
43 -9.578352 2 C s 217 -8.799085 8 C s
131 8.559838 5 C px 160 7.962902 6 C px
132 -6.325314 5 C py 15 6.135817 1 C px
Vector 94 Occ=0.000000D+00 E= 2.274973D-01
MO Center= -3.6D-01, 8.6D-01, -1.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 39.256384 8 C s 160 -24.798413 6 C px
188 19.728396 7 C s 159 -18.665519 6 C s
43 -15.658683 2 C s 189 -14.017989 7 C px
130 -12.001784 5 C s 276 -10.696637 10 C px
304 -9.708980 11 C s 161 -8.610973 6 C py
Vector 95 Occ=0.000000D+00 E= 2.410981D-01
MO Center= 3.5D-01, -4.8D-01, 8.0D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 8.300514 5 C px 133 5.149150 5 C pz
304 5.132947 11 C s 160 -4.306437 6 C px
43 4.271964 2 C s 277 4.091444 10 C py
189 4.029616 7 C px 305 3.982764 11 C px
190 3.902191 7 C py 247 3.889866 9 C px
Vector 96 Occ=0.000000D+00 E= 2.427678D-01
MO Center= -6.5D-01, 7.4D-01, 2.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 45.999364 8 C s 159 -29.614247 6 C s
160 -24.172089 6 C px 189 -19.238750 7 C px
130 -15.182958 5 C s 131 14.212773 5 C px
190 14.085487 7 C py 275 -12.040459 10 C s
14 10.269010 1 C s 188 10.003449 7 C s
Vector 97 Occ=0.000000D+00 E= 2.497664D-01
MO Center= 8.0D-01, 2.6D-01, -1.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -34.037417 8 C s 159 33.327939 6 C s
304 -29.803716 11 C s 188 29.613238 7 C s
14 -24.393006 1 C s 219 -23.543591 8 C py
43 20.033683 2 C s 189 18.991428 7 C px
246 -16.588639 9 C s 190 -15.868749 7 C py
Vector 98 Occ=0.000000D+00 E= 2.535184D-01
MO Center= 1.3D+00, 1.7D-01, 2.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 36.079526 8 C s 159 -30.277701 6 C s
189 -21.502373 7 C px 219 17.187237 8 C py
304 15.919829 11 C s 190 14.595854 7 C py
275 -12.667212 10 C s 131 11.725431 5 C px
161 -10.857965 6 C py 188 -10.287104 7 C s
Vector 99 Occ=0.000000D+00 E= 2.602381D-01
MO Center= 5.2D-01, 8.6D-03, 1.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 -44.520396 11 C s 188 42.895999 7 C s
219 -18.969240 8 C py 247 -16.879585 9 C px
277 -15.944327 10 C py 159 15.780764 6 C s
14 13.876637 1 C s 246 -12.580874 9 C s
248 -10.926355 9 C py 306 -9.990736 11 C py
Vector 100 Occ=0.000000D+00 E= 2.664040D-01
MO Center= 2.7D-01, -2.5D-01, -1.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 48.395490 7 C s 304 -42.301856 11 C s
217 35.674867 8 C s 160 -20.556404 6 C px
130 -16.945654 5 C s 132 -14.580369 5 C py
276 -14.551474 10 C px 248 -14.399001 9 C py
277 -13.663685 10 C py 247 -13.509042 9 C px
Vector 101 Occ=0.000000D+00 E= 2.732242D-01
MO Center= -1.2D+00, 2.1D-01, -1.9D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 28.151345 8 C s 188 23.330512 7 C s
160 -17.145540 6 C px 130 -15.505622 5 C s
159 -14.201037 6 C s 131 14.039715 5 C px
304 -13.493893 11 C s 43 11.786737 2 C s
189 -9.944050 7 C px 14 -9.515526 1 C s
Vector 102 Occ=0.000000D+00 E= 2.833214D-01
MO Center= 7.4D-01, 1.4D+00, 4.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 17.720953 7 C s 304 -17.244078 11 C s
131 11.729115 5 C px 160 -11.677474 6 C px
43 11.302641 2 C s 190 -11.063440 7 C py
130 -10.657469 5 C s 217 9.095260 8 C s
421 8.842217 18 H s 246 -8.060915 9 C s
Vector 103 Occ=0.000000D+00 E= 2.892075D-01
MO Center= 5.1D-01, -6.5D-01, 3.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 14.703674 7 C s 160 -13.324733 6 C px
131 11.814010 5 C px 217 10.269303 8 C s
304 -9.745223 11 C s 130 -9.290963 5 C s
246 -7.739881 9 C s 247 -7.725914 9 C px
441 6.675237 20 H s 14 -6.560242 1 C s
Vector 104 Occ=0.000000D+00 E= 2.916018D-01
MO Center= -6.0D-01, -3.6D-01, -7.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.652985 2 C s 14 -12.682354 1 C s
39 6.303212 2 C s 44 -5.191127 2 C px
72 -4.350419 3 O s 101 -4.199176 4 O s
15 -3.998107 1 C px 277 3.352468 10 C py
304 2.487144 11 C s 248 -2.435006 9 C py
Vector 105 Occ=0.000000D+00 E= 3.018728D-01
MO Center= -7.4D-01, 1.8D-01, -3.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 7.780803 8 C s 159 -6.629076 6 C s
218 -6.399000 8 C px 160 -6.259422 6 C px
131 6.007317 5 C px 247 4.863503 9 C px
43 4.332537 2 C s 219 4.150840 8 C py
248 -3.906297 9 C py 275 -3.657922 10 C s
Vector 106 Occ=0.000000D+00 E= 3.084396D-01
MO Center= -4.0D-01, -1.3D+00, 2.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 26.206371 1 C s 159 -15.815323 6 C s
43 -15.668210 2 C s 217 13.561172 8 C s
188 -11.751405 7 C s 44 11.381731 2 C px
190 9.706070 7 C py 219 8.639459 8 C py
247 8.370935 9 C px 304 8.139942 11 C s
Vector 107 Occ=0.000000D+00 E= 3.110723D-01
MO Center= 4.5D-01, -2.0D-01, 2.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 43.583555 8 C s 159 -29.448698 6 C s
189 -21.362515 7 C px 160 -17.454490 6 C px
161 -14.470456 6 C py 190 13.300338 7 C py
275 -13.065250 10 C s 219 10.513388 8 C py
130 -10.390505 5 C s 248 -9.907705 9 C py
Vector 108 Occ=0.000000D+00 E= 3.127734D-01
MO Center= 3.1D-01, -1.8D+00, -4.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.247174 1 C s 306 -5.264664 11 C py
304 -5.026943 11 C s 218 4.844761 8 C px
190 -4.710400 7 C py 248 -3.585226 9 C py
132 -3.524890 5 C py 188 3.531333 7 C s
160 3.334715 6 C px 450 -3.156091 21 H s
Vector 109 Occ=0.000000D+00 E= 3.174103D-01
MO Center= -8.3D-01, 4.8D-01, -5.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 23.358565 8 C s 14 22.805539 1 C s
43 -17.963575 2 C s 160 -14.077104 6 C px
159 -12.284064 6 C s 304 -10.092462 11 C s
188 10.040150 7 C s 218 -8.129854 8 C px
130 -7.452790 5 C s 189 -7.326557 7 C px
Vector 110 Occ=0.000000D+00 E= 3.213974D-01
MO Center= -5.6D-01, -8.9D-01, 2.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 11.058425 8 C s 159 -8.890939 6 C s
304 7.841870 11 C s 218 -7.794389 8 C px
160 -7.485612 6 C px 276 -6.146777 10 C px
362 -5.693710 13 O s 247 5.471672 9 C px
101 -5.063199 4 O s 189 -4.908938 7 C px
Vector 111 Occ=0.000000D+00 E= 3.243347D-01
MO Center= -4.1D-01, 7.1D-01, -2.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 29.477319 1 C s 43 -28.462297 2 C s
159 14.819827 6 C s 217 -13.994481 8 C s
218 11.040903 8 C px 160 10.393295 6 C px
131 -9.228895 5 C px 275 8.312639 10 C s
190 -8.082072 7 C py 277 -8.094397 10 C py
Vector 112 Occ=0.000000D+00 E= 3.305202D-01
MO Center= 6.4D-01, -7.8D-01, -2.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 35.084148 8 C s 160 -19.721972 6 C px
43 -18.987213 2 C s 159 -18.743134 6 C s
189 -13.494858 7 C px 218 -12.697138 8 C px
14 11.780466 1 C s 188 10.799936 7 C s
130 -8.490727 5 C s 275 -7.855548 10 C s
Vector 113 Occ=0.000000D+00 E= 3.395706D-01
MO Center= 9.3D-02, 2.9D-01, 3.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.114777 1 C s 217 -14.591431 8 C s
188 -14.407646 7 C s 160 12.426046 6 C px
304 12.020212 11 C s 132 11.606322 5 C py
43 -11.083893 2 C s 276 9.771040 10 C px
44 9.552116 2 C px 411 8.315415 17 H s
Vector 114 Occ=0.000000D+00 E= 3.417684D-01
MO Center= 5.1D-01, 4.4D-01, -8.1D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.397838 1 C s 44 10.372546 2 C px
248 -9.222278 9 C py 304 -9.136250 11 C s
190 -6.812574 7 C py 131 6.510426 5 C px
217 6.473605 8 C s 43 -6.396149 2 C s
161 6.349424 6 C py 132 -5.754144 5 C py
Vector 115 Occ=0.000000D+00 E= 3.539965D-01
MO Center= -4.2D-01, 1.3D-02, 6.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.397366 4 O s 131 7.648040 5 C px
276 -6.069116 10 C px 247 5.996803 9 C px
218 -5.732361 8 C px 441 -4.281335 20 H s
14 4.000233 1 C s 132 -3.812954 5 C py
431 3.479226 19 H s 184 -3.098730 7 C s
Vector 116 Occ=0.000000D+00 E= 3.556806D-01
MO Center= -3.2D-01, -3.5D-01, -4.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -17.433193 2 C s 14 17.133448 1 C s
217 -12.722608 8 C s 159 11.783503 6 C s
190 -10.227631 7 C py 362 -7.322659 13 O s
277 -7.139704 10 C py 305 -6.741256 11 C px
275 6.348769 10 C s 160 5.943970 6 C px
Vector 117 Occ=0.000000D+00 E= 3.590895D-01
MO Center= 1.2D+00, -6.5D-01, -4.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 23.640280 7 C s 14 -21.060387 1 C s
304 -18.551173 11 C s 43 18.445821 2 C s
217 17.103929 8 C s 248 -11.796722 9 C py
189 -10.433349 7 C px 44 -10.251346 2 C px
130 -9.691563 5 C s 218 7.806776 8 C px
Vector 118 Occ=0.000000D+00 E= 3.645978D-01
MO Center= 1.6D-01, -8.6D-01, 3.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.909642 2 C s 14 -14.011691 1 C s
188 8.146447 7 C s 190 -7.699281 7 C py
246 -7.461968 9 C s 277 -7.412535 10 C py
101 6.773383 4 O s 217 -6.655122 8 C s
304 -6.062452 11 C s 130 -5.860657 5 C s
Vector 119 Occ=0.000000D+00 E= 3.726890D-01
MO Center= 4.0D-01, -6.0D-01, -1.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 21.665230 8 C s 160 -14.137696 6 C px
159 -13.058403 6 C s 362 -12.502861 13 O s
247 12.357270 9 C px 218 -10.605171 8 C px
276 -10.568538 10 C px 219 9.252777 8 C py
304 8.706462 11 C s 441 -8.278926 20 H s
Vector 120 Occ=0.000000D+00 E= 3.833405D-01
MO Center= -4.8D-01, 6.1D-01, -3.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.097344 1 C s 44 11.423972 2 C px
188 -5.908192 7 C s 160 5.707860 6 C px
217 -5.018429 8 C s 271 4.577225 10 C s
43 -3.564448 2 C s 184 -3.443726 7 C s
101 -3.403436 4 O s 102 3.387034 4 O px
Vector 121 Occ=0.000000D+00 E= 3.898292D-01
MO Center= 3.9D-01, 2.7D-01, -1.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 7.781841 5 C px 304 -7.692950 11 C s
218 7.473677 8 C px 44 6.366438 2 C px
271 -6.168108 10 C s 188 5.601720 7 C s
43 5.529833 2 C s 247 -5.457968 9 C px
130 -4.086889 5 C s 431 -4.106601 19 H s
Vector 122 Occ=0.000000D+00 E= 4.014073D-01
MO Center= -1.5D+00, 2.0D-01, 9.6D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 25.370577 2 C s 14 -22.345494 1 C s
217 -18.830870 8 C s 160 13.174843 6 C px
44 -10.757240 2 C px 159 9.577845 6 C s
362 -9.497722 13 O s 304 8.276727 11 C s
450 7.601018 21 H s 188 -6.547033 7 C s
Vector 123 Occ=0.000000D+00 E= 4.224290D-01
MO Center= 1.8D-01, 2.9D-01, 2.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 17.771666 8 C s 160 -12.559732 6 C px
159 -10.933155 6 C s 190 8.445149 7 C py
44 -8.291792 2 C px 218 -7.295661 8 C px
14 -7.249007 1 C s 131 7.200310 5 C px
188 6.266670 7 C s 276 -5.820155 10 C px
Vector 124 Occ=0.000000D+00 E= 4.277386D-01
MO Center= 2.5D-01, -1.3D+00, 8.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.258305 2 C s 159 -12.507875 6 C s
217 12.016027 8 C s 14 -11.297584 1 C s
304 10.110863 11 C s 189 -6.854531 7 C px
219 6.876398 8 C py 190 6.832859 7 C py
101 6.424403 4 O s 276 6.383569 10 C px
Vector 125 Occ=0.000000D+00 E= 4.349106D-01
MO Center= -1.2D+00, 1.5D-01, -1.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 6.713127 5 C px 277 5.202052 10 C py
10 4.794109 1 C s 155 -4.176839 6 C s
160 -3.993606 6 C px 247 3.775436 9 C px
304 3.537165 11 C s 39 3.457140 2 C s
217 3.285152 8 C s 362 3.212557 13 O s
Vector 126 Occ=0.000000D+00 E= 4.415577D-01
MO Center= -4.5D-02, -5.4D-03, 8.1D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 17.367321 8 C s 188 12.331045 7 C s
160 -10.471427 6 C px 43 -10.004995 2 C s
130 -9.296247 5 C s 277 -8.841560 10 C py
159 -8.786019 6 C s 14 8.343411 1 C s
304 -7.984675 11 C s 126 6.711282 5 C s
Vector 127 Occ=0.000000D+00 E= 4.501149D-01
MO Center= -1.2D+00, 8.0D-01, -1.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 -7.870039 11 C s 188 7.607010 7 C s
72 6.062433 3 O s 131 5.849121 5 C px
217 5.457944 8 C s 242 -5.359470 9 C s
10 -5.307809 1 C s 248 -4.945587 9 C py
362 4.641013 13 O s 160 -4.181513 6 C px
Vector 128 Occ=0.000000D+00 E= 4.545033D-01
MO Center= 8.4D-01, 8.5D-01, 2.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 13.069402 11 C s 188 -10.528179 7 C s
242 6.129411 9 C s 247 6.058806 9 C px
217 -5.907964 8 C s 132 5.031295 5 C py
130 4.602456 5 C s 219 4.535439 8 C py
160 4.306128 6 C px 248 4.318728 9 C py
Vector 129 Occ=0.000000D+00 E= 4.771767D-01
MO Center= 2.9D-02, 4.6D-01, -8.8D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 9.220785 8 C s 160 -6.306340 6 C px
189 -5.593522 7 C px 14 -5.472416 1 C s
155 -5.083371 6 C s 159 -4.839632 6 C s
43 3.862214 2 C s 333 3.766612 12 O s
277 3.450926 10 C py 219 3.428538 8 C py
Vector 130 Occ=0.000000D+00 E= 4.777301D-01
MO Center= -1.9D-01, 1.8D-01, 7.7D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.314006 2 C s 14 -12.241869 1 C s
217 -8.035865 8 C s 160 6.714200 6 C px
72 -6.129289 3 O s 131 -5.449958 5 C px
101 -4.746712 4 O s 155 4.747091 6 C s
159 4.316026 6 C s 305 4.223841 11 C px
Vector 131 Occ=0.000000D+00 E= 4.868314D-01
MO Center= 1.5D-01, 2.3D-01, 1.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -29.703341 2 C s 14 29.162677 1 C s
217 25.307872 8 C s 160 -12.973626 6 C px
159 -10.822542 6 C s 44 10.471823 2 C px
188 10.259577 7 C s 304 -9.043373 11 C s
126 8.340394 5 C s 189 -7.012916 7 C px
Vector 132 Occ=0.000000D+00 E= 4.969100D-01
MO Center= 1.3D+00, -1.3D-01, 2.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 14.851436 11 C s 43 13.580283 2 C s
14 -10.480372 1 C s 188 -10.403923 7 C s
300 8.331739 11 C s 131 6.208273 5 C px
247 6.087923 9 C px 126 -5.774843 5 C s
333 -5.779420 12 O s 132 4.840488 5 C py
Vector 133 Occ=0.000000D+00 E= 5.044673D-01
MO Center= 5.7D-01, 3.8D-01, 3.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 20.602315 8 C s 159 -17.667277 6 C s
43 -10.965481 2 C s 300 10.258747 11 C s
14 9.835473 1 C s 189 -9.063521 7 C px
190 7.880910 7 C py 160 -7.632649 6 C px
219 7.505612 8 C py 161 -7.402868 6 C py
Vector 134 Occ=0.000000D+00 E= 5.078312D-01
MO Center= -2.8D-01, 3.2D-01, 2.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.885669 1 C s 43 -10.551315 2 C s
217 9.391022 8 C s 126 -7.771288 5 C s
161 -5.722829 6 C py 159 -5.676416 6 C s
190 5.333260 7 C py 188 5.043450 7 C s
277 -5.012248 10 C py 44 4.257133 2 C px
Vector 135 Occ=0.000000D+00 E= 5.170021D-01
MO Center= -4.7D-01, 6.6D-01, 1.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 21.960905 7 C s 304 -15.210464 11 C s
217 11.594419 8 C s 14 -11.315722 1 C s
43 10.266305 2 C s 130 -9.344193 5 C s
160 -9.278109 6 C px 131 8.239050 5 C px
10 -8.098205 1 C s 246 -7.828731 9 C s
Vector 136 Occ=0.000000D+00 E= 5.335270D-01
MO Center= 1.5D+00, 3.3D-01, 2.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 12.663766 9 C s 213 -9.462736 8 C s
184 7.195052 7 C s 271 -7.118455 10 C s
155 -6.370603 6 C s 101 6.279567 4 O s
131 6.096652 5 C px 190 -5.716757 7 C py
218 5.532204 8 C px 188 5.382372 7 C s
Vector 137 Occ=0.000000D+00 E= 5.371686D-01
MO Center= -2.5D-01, 2.3D-01, 3.9D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 15.883674 11 C s 188 -13.061460 7 C s
39 8.012561 2 C s 219 6.786530 8 C py
14 -6.071294 1 C s 247 5.599499 9 C px
159 -5.340663 6 C s 10 -4.785613 1 C s
213 -4.223683 8 C s 132 4.055334 5 C py
Vector 138 Occ=0.000000D+00 E= 5.470514D-01
MO Center= -1.7D+00, 2.9D-01, -1.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 7.843249 7 C s 304 -7.782409 11 C s
10 -6.197871 1 C s 159 5.322727 6 C s
219 -4.272772 8 C py 300 -3.698659 11 C s
247 -3.554459 9 C px 11 2.900184 1 C px
189 2.766416 7 C px 246 -2.722979 9 C s
Vector 139 Occ=0.000000D+00 E= 5.535546D-01
MO Center= -4.6D-01, 5.7D-01, -2.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.850462 1 C s 131 -5.487249 5 C px
14 -5.293857 1 C s 184 -4.098194 7 C s
188 -3.965965 7 C s 126 -3.805255 5 C s
217 -3.691294 8 C s 44 -3.653927 2 C px
155 3.474662 6 C s 130 3.394658 5 C s
Vector 140 Occ=0.000000D+00 E= 5.541440D-01
MO Center= -1.9D+00, 7.7D-01, 5.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 -9.417101 11 C s 188 9.159482 7 C s
159 6.209471 6 C s 10 5.309483 1 C s
219 -4.700803 8 C py 39 -4.487340 2 C s
14 -4.138256 1 C s 247 -3.878669 9 C px
275 3.510468 10 C s 380 -3.340717 14 H s
Vector 141 Occ=0.000000D+00 E= 5.614400D-01
MO Center= -9.0D-02, 3.2D-01, 2.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 21.390311 8 C s 159 -16.595285 6 C s
39 -11.392738 2 C s 189 -10.360327 7 C px
14 7.731021 1 C s 275 -7.040328 10 C s
300 6.942314 11 C s 190 6.870498 7 C py
219 6.874746 8 C py 161 -6.674114 6 C py
Vector 142 Occ=0.000000D+00 E= 5.656620D-01
MO Center= 1.2D+00, 5.0D-01, 7.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 15.132189 11 C s 188 -11.543183 7 C s
14 -8.646620 1 C s 159 -7.881553 6 C s
219 6.918915 8 C py 10 -5.624627 1 C s
44 -5.453197 2 C px 246 5.130277 9 C s
132 5.008817 5 C py 217 5.027124 8 C s
Vector 143 Occ=0.000000D+00 E= 5.781459D-01
MO Center= -1.3D+00, 4.5D-01, 6.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 21.453619 8 C s 39 14.169672 2 C s
188 11.126314 7 C s 159 -10.697810 6 C s
160 -10.390484 6 C px 189 -8.480967 7 C px
161 -7.835992 6 C py 14 -6.863055 1 C s
10 -6.523500 1 C s 450 -6.528748 21 H s
Vector 144 Occ=0.000000D+00 E= 5.841468D-01
MO Center= -1.2D+00, 7.1D-01, -8.9D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.879589 1 C s 217 -7.872684 8 C s
126 7.783279 5 C s 39 -6.284131 2 C s
159 5.577035 6 C s 44 5.361758 2 C px
277 -5.128940 10 C py 190 -4.591683 7 C py
219 -3.679153 8 C py 189 3.634694 7 C px
Vector 145 Occ=0.000000D+00 E= 5.987685D-01
MO Center= 6.7D-01, 1.1D+00, 2.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 12.137747 7 C s 43 11.745100 2 C s
304 -11.611505 11 C s 14 -10.989948 1 C s
155 9.968456 6 C s 184 -9.567920 7 C s
159 6.606579 6 C s 213 6.414288 8 C s
219 -5.823872 8 C py 271 -5.528924 10 C s
Vector 146 Occ=0.000000D+00 E= 6.071374D-01
MO Center= 4.8D-01, 4.1D-01, 2.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 6.664079 11 C s 217 5.798417 8 C s
43 5.609155 2 C s 131 5.410276 5 C px
44 4.614049 2 C px 304 -3.963296 11 C s
160 -3.336489 6 C px 218 3.261022 8 C px
132 -3.121563 5 C py 188 2.843185 7 C s
Vector 147 Occ=0.000000D+00 E= 6.130307D-01
MO Center= 5.1D-01, 2.4D-01, 4.5D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.469342 1 C s 39 5.373060 2 C s
300 -5.317439 11 C s 43 -4.995463 2 C s
44 4.967658 2 C px 242 4.890847 9 C s
184 -4.693787 7 C s 159 -4.639124 6 C s
126 -4.177807 5 C s 218 -3.935843 8 C px
Vector 148 Occ=0.000000D+00 E= 6.252629D-01
MO Center= 1.2D+00, 7.1D-01, 2.1D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 11.756467 8 C s 159 -9.833313 6 C s
43 -7.485715 2 C s 213 -6.876660 8 C s
304 6.343676 11 C s 219 5.529520 8 C py
189 -5.499175 7 C px 126 -5.434442 5 C s
39 -5.195744 2 C s 160 -5.088703 6 C px
Vector 149 Occ=0.000000D+00 E= 6.323479D-01
MO Center= 5.4D-01, 2.4D-01, 3.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.840903 1 C s 43 -11.525287 2 C s
213 -11.083006 8 C s 217 10.720907 8 C s
184 9.233802 7 C s 242 7.414674 9 C s
160 -6.989625 6 C px 450 -6.545025 21 H s
271 -5.825033 10 C s 155 5.044863 6 C s
Vector 150 Occ=0.000000D+00 E= 6.362914D-01
MO Center= -9.8D-02, 1.8D-01, 7.0D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.002823 1 C s 126 7.997821 5 C s
184 6.741113 7 C s 155 -6.645543 6 C s
14 6.559809 1 C s 39 -6.289903 2 C s
300 5.001949 11 C s 159 -3.960771 6 C s
213 -3.838088 8 C s 43 -3.505259 2 C s
Vector 151 Occ=0.000000D+00 E= 6.397816D-01
MO Center= 3.4D-01, 1.6D-01, 5.7D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.538908 1 C s 43 -13.247619 2 C s
304 -10.582445 11 C s 188 10.481686 7 C s
217 7.043201 8 C s 300 -6.884254 11 C s
39 -6.447792 2 C s 44 5.164058 2 C px
450 -5.094924 21 H s 362 4.900757 13 O s
Vector 152 Occ=0.000000D+00 E= 6.441774D-01
MO Center= 1.2D+00, 8.2D-01, 5.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 11.653521 11 C s 131 9.585242 5 C px
190 9.383383 7 C py 159 -9.310025 6 C s
247 7.750157 9 C px 188 -7.073562 7 C s
218 -6.789502 8 C px 160 -6.407270 6 C px
43 5.964873 2 C s 217 5.360339 8 C s
Vector 153 Occ=0.000000D+00 E= 6.493469D-01
MO Center= 2.2D-01, 3.0D-01, 1.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.386749 1 C s 43 -13.683375 2 C s
304 -11.847026 11 C s 159 11.725207 6 C s
217 -10.598559 8 C s 190 -10.142840 7 C py
160 7.965077 6 C px 10 7.110982 1 C s
155 -6.715423 6 C s 213 6.716372 8 C s
Vector 154 Occ=0.000000D+00 E= 6.568679D-01
MO Center= -9.8D-01, 6.2D-01, -1.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 26.463099 1 C s 43 -17.536246 2 C s
217 9.753989 8 C s 159 -9.424150 6 C s
44 8.072684 2 C px 188 -7.947906 7 C s
190 7.791843 7 C py 10 7.363413 1 C s
304 6.932636 11 C s 160 -5.999543 6 C px
Vector 155 Occ=0.000000D+00 E= 6.707748D-01
MO Center= 1.4D+00, 1.0D+00, 2.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 10.477821 8 C px 14 9.301698 1 C s
161 -9.321443 6 C py 184 -7.399643 7 C s
304 -7.008931 11 C s 188 6.482510 7 C s
242 6.469295 9 C s 247 -6.056794 9 C px
430 -5.359141 19 H s 43 -5.330966 2 C s
Vector 156 Occ=0.000000D+00 E= 6.735750D-01
MO Center= 6.0D-01, 2.8D-02, -3.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.715832 2 C s 217 12.439975 8 C s
14 -11.388953 1 C s 159 -7.121838 6 C s
189 -6.961668 7 C px 160 -6.610301 6 C px
248 -5.756221 9 C py 39 5.516931 2 C s
242 5.421637 9 C s 131 5.197659 5 C px
Vector 157 Occ=0.000000D+00 E= 6.766518D-01
MO Center= 1.2D+00, -1.5D-01, 6.3D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 15.223622 8 C s 14 13.317917 1 C s
159 -11.530938 6 C s 189 -10.173408 7 C px
219 10.022695 8 C py 39 -8.884544 2 C s
126 -7.588691 5 C s 247 7.560958 9 C px
248 -7.547432 9 C py 131 7.457440 5 C px
Vector 158 Occ=0.000000D+00 E= 6.786698D-01
MO Center= 2.8D-01, 6.1D-01, -2.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 15.444178 8 C s 159 -11.487921 6 C s
213 -11.288625 8 C s 189 -8.359189 7 C px
39 6.105162 2 C s 155 5.910956 6 C s
160 -4.826553 6 C px 132 -4.645751 5 C py
300 4.612871 11 C s 275 -4.468370 10 C s
Vector 159 Occ=0.000000D+00 E= 6.928604D-01
MO Center= 1.1D+00, 5.9D-02, 2.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.965190 5 C s 188 10.170098 7 C s
300 9.282497 11 C s 242 9.225050 9 C s
248 -8.155407 9 C py 184 -7.956368 7 C s
43 -7.885383 2 C s 218 -7.004277 8 C px
304 -7.015577 11 C s 276 -6.509363 10 C px
Vector 160 Occ=0.000000D+00 E= 6.946884D-01
MO Center= 6.2D-01, 5.5D-01, -9.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.599393 1 C s 43 -12.469568 2 C s
155 7.120064 6 C s 44 5.689975 2 C px
213 -4.967724 8 C s 131 -4.552093 5 C px
161 4.437972 6 C py 271 4.171642 10 C s
217 -3.931169 8 C s 218 -3.853722 8 C px
Vector 161 Occ=0.000000D+00 E= 7.027870D-01
MO Center= 7.6D-01, 7.0D-01, 2.1D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -6.224731 8 C s 155 5.700981 6 C s
126 -4.980489 5 C s 450 4.233055 21 H s
131 -4.178317 5 C px 39 -4.018575 2 C s
271 4.018623 10 C s 188 -3.664875 7 C s
10 3.567236 1 C s 300 -3.325210 11 C s
Vector 162 Occ=0.000000D+00 E= 7.091634D-01
MO Center= 9.3D-01, -1.9D-01, 3.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 16.522171 11 C s 242 9.787424 9 C s
271 -9.760830 10 C s 362 -9.789115 13 O s
184 -9.584922 7 C s 450 6.644137 21 H s
277 -5.856792 10 C py 190 -5.183368 7 C py
188 4.484694 7 C s 296 -4.315484 11 C s
Vector 163 Occ=0.000000D+00 E= 7.188403D-01
MO Center= 1.2D+00, 5.4D-02, 1.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 18.822092 8 C s 160 -15.234485 6 C px
188 14.499104 7 C s 213 -10.578799 8 C s
304 -10.600516 11 C s 130 -10.067477 5 C s
300 -9.914321 11 C s 276 -8.741213 10 C px
159 -8.523479 6 C s 218 -8.351307 8 C px
Vector 164 Occ=0.000000D+00 E= 7.254963D-01
MO Center= 4.6D-02, 1.4D-01, -8.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.260739 2 C s 126 4.966721 5 C s
271 4.883619 10 C s 155 -4.615433 6 C s
362 4.412756 13 O s 131 4.255210 5 C px
184 4.038942 7 C s 450 -3.509070 21 H s
10 -3.270603 1 C s 217 3.197643 8 C s
Vector 165 Occ=0.000000D+00 E= 7.418794D-01
MO Center= -3.3D-01, 5.3D-02, 2.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.803517 1 C s 43 -9.007033 2 C s
304 -8.358056 11 C s 188 6.784753 7 C s
10 -6.214446 1 C s 271 5.818431 10 C s
242 -5.785860 9 C s 217 5.171900 8 C s
362 4.690239 13 O s 160 -4.491239 6 C px
Vector 166 Occ=0.000000D+00 E= 7.523558D-01
MO Center= 5.9D-01, -1.4D-01, -1.0D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.603919 2 C s 131 7.102553 5 C px
271 -6.547311 10 C s 155 5.416353 6 C s
10 -3.997765 1 C s 242 -3.775076 9 C s
301 3.783600 11 C px 159 -3.671922 6 C s
213 3.598684 8 C s 130 -3.565158 5 C s
Vector 167 Occ=0.000000D+00 E= 7.560723D-01
MO Center= 1.2D+00, -5.8D-02, 1.3D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.956995 1 C s 43 -7.309961 2 C s
217 -6.526153 8 C s 271 -5.249038 10 C s
160 5.123971 6 C px 450 5.064975 21 H s
188 -3.853282 7 C s 159 3.220132 6 C s
130 3.095573 5 C s 302 2.937133 11 C py
Vector 168 Occ=0.000000D+00 E= 7.644583D-01
MO Center= 4.4D-01, -8.6D-01, 2.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 8.383225 11 C s 188 -7.815177 7 C s
14 7.706369 1 C s 302 -7.493567 11 C py
184 6.467164 7 C s 273 -5.999102 10 C py
272 -5.550513 10 C px 43 -5.384540 2 C s
243 -5.032137 9 C px 213 -4.413632 8 C s
Vector 169 Occ=0.000000D+00 E= 7.742404D-01
MO Center= -6.7D-01, 1.5D-01, 1.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 20.797897 8 C s 159 -13.790045 6 C s
10 -13.489324 1 C s 160 -13.105315 6 C px
190 9.602674 7 C py 39 8.739369 2 C s
304 8.317581 11 C s 218 -7.950902 8 C px
189 -7.607706 7 C px 102 -7.435383 4 O px
Vector 170 Occ=0.000000D+00 E= 7.845413D-01
MO Center= -5.4D-01, 3.9D-01, 8.1D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 8.619526 7 C s 242 8.151644 9 C s
304 -8.143068 11 C s 126 7.808610 5 C s
271 -7.133911 10 C s 213 -5.492790 8 C s
190 -5.362326 7 C py 132 -5.159710 5 C py
39 -5.018921 2 C s 276 -4.951968 10 C px
Vector 171 Occ=0.000000D+00 E= 8.007371D-01
MO Center= 1.3D+00, 6.9D-01, 2.8D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.325184 5 C s 242 10.319669 9 C s
159 9.519549 6 C s 188 7.773700 7 C s
304 -7.720077 11 C s 271 -7.671578 10 C s
39 7.406639 2 C s 184 7.211755 7 C s
155 -6.822661 6 C s 217 -6.378579 8 C s
Vector 172 Occ=0.000000D+00 E= 8.029674D-01
MO Center= 1.1D+00, 3.0D-01, 1.6D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -10.538974 6 C s 126 10.135012 5 C s
271 -8.326104 10 C s 188 5.810475 7 C s
14 -5.677466 1 C s 184 5.677873 7 C s
159 5.518532 6 C s 247 -5.273276 9 C px
304 -5.145457 11 C s 213 -4.972958 8 C s
Vector 173 Occ=0.000000D+00 E= 8.226257D-01
MO Center= 5.9D-01, 5.9D-01, 2.0D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 17.742652 8 C s 126 13.310333 5 C s
159 -10.451535 6 C s 160 -10.488106 6 C px
101 -9.951418 4 O s 39 8.571873 2 C s
189 -8.093267 7 C px 271 -6.824118 10 C s
10 -6.761001 1 C s 14 -6.583777 1 C s
Vector 174 Occ=0.000000D+00 E= 8.406905D-01
MO Center= -4.8D-01, 9.6D-02, 6.4D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -9.440075 10 C s 101 8.940378 4 O s
217 8.626789 8 C s 39 -5.716369 2 C s
160 -5.559152 6 C px 10 4.542755 1 C s
43 -4.508610 2 C s 185 4.179496 7 C px
41 4.065559 2 C py 156 3.981857 6 C px
Vector 175 Occ=0.000000D+00 E= 8.606325D-01
MO Center= -1.1D+00, 9.7D-02, 3.2D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.001578 2 C s 14 -7.053643 1 C s
188 4.638209 7 C s 10 4.611876 1 C s
300 -3.757888 11 C s 242 -3.384790 9 C s
40 3.226569 2 C px 271 3.134724 10 C s
304 -3.062900 11 C s 450 -2.712805 21 H s
Vector 176 Occ=0.000000D+00 E= 8.664824D-01
MO Center= -1.3D-01, -2.4D-01, 1.6D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 14.663862 8 C s 188 12.508729 7 C s
304 -10.513767 11 C s 43 -9.499030 2 C s
39 -9.207764 2 C s 160 -9.047742 6 C px
362 9.015389 13 O s 10 7.354913 1 C s
301 7.090422 11 C px 300 -5.179799 11 C s
Vector 177 Occ=0.000000D+00 E= 8.752614D-01
MO Center= -1.9D+00, 4.3D-02, -9.0D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.547115 2 C s 10 5.828483 1 C s
450 5.734920 21 H s 101 -5.451355 4 O s
14 -5.382237 1 C s 362 -5.068624 13 O s
131 4.869353 5 C px 155 3.535793 6 C s
40 3.480376 2 C px 104 3.319239 4 O pz
Vector 178 Occ=0.000000D+00 E= 8.875660D-01
MO Center= -1.0D+00, 2.7D-01, -4.5D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 8.219318 5 C py 272 -8.233983 10 C px
155 -6.875391 6 C s 217 6.635478 8 C s
242 5.586115 9 C s 159 -4.947534 6 C s
304 4.660954 11 C s 300 4.192928 11 C s
160 -4.071826 6 C px 184 3.899216 7 C s
Vector 179 Occ=0.000000D+00 E= 8.922836D-01
MO Center= 3.4D-01, -4.0D-01, 2.4D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.192561 6 C s 217 -4.933881 8 C s
14 4.815602 1 C s 159 3.587708 6 C s
301 3.561622 11 C px 126 -3.533518 5 C s
160 3.530253 6 C px 271 3.454547 10 C s
44 3.389554 2 C px 128 -3.406471 5 C py
Vector 180 Occ=0.000000D+00 E= 8.991910D-01
MO Center= 6.7D-01, 2.5D-01, 1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 14.312544 10 C s 155 -8.107398 6 C s
300 -7.694129 11 C s 126 5.492739 5 C s
242 -5.503357 9 C s 243 5.243802 9 C px
273 -4.790111 10 C py 301 -4.690237 11 C px
131 -4.217316 5 C px 186 -4.053634 7 C py
Vector 181 Occ=0.000000D+00 E= 9.383040D-01
MO Center= 2.0D-01, 2.1D-01, 1.8D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 10.014685 8 C s 271 9.278202 10 C s
14 7.740214 1 C s 155 -7.686395 6 C s
43 -6.840894 2 C s 39 -6.547881 2 C s
128 5.771361 5 C py 101 5.489163 4 O s
188 5.461046 7 C s 160 -5.228466 6 C px
Vector 182 Occ=0.000000D+00 E= 9.557284D-01
MO Center= -7.8D-01, -6.3D-02, 8.4D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 7.312455 8 C s 188 6.281730 7 C s
160 -5.785152 6 C px 131 5.402143 5 C px
101 -4.425836 4 O s 304 -4.312954 11 C s
130 -4.008282 5 C s 276 -3.827995 10 C px
242 3.666969 9 C s 132 -3.589178 5 C py
Vector 183 Occ=0.000000D+00 E= 9.593489D-01
MO Center= 2.7D-01, 3.2D-01, 2.5D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.354905 4 O s 242 -5.610240 9 C s
272 5.629558 10 C px 14 5.323110 1 C s
243 5.106032 9 C px 128 -5.022365 5 C py
156 -4.876856 6 C px 127 4.476969 5 C px
214 -4.400664 8 C px 304 -4.192094 11 C s
Vector 184 Occ=0.000000D+00 E= 9.683508D-01
MO Center= -3.8D-01, 5.5D-01, 2.6D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.762561 5 C s 273 -7.596004 10 C py
127 6.751899 5 C px 271 -6.081735 10 C s
272 5.072543 10 C px 128 -5.026625 5 C py
188 4.415623 7 C s 362 -4.342938 13 O s
304 -3.641257 11 C s 450 3.352902 21 H s
Vector 185 Occ=0.000000D+00 E= 9.824784D-01
MO Center= 6.2D-01, 2.7D-01, 1.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -7.280545 9 C s 126 7.043500 5 C s
272 6.053937 10 C px 213 4.771058 8 C s
217 4.715623 8 C s 243 4.284455 9 C px
101 -3.894557 4 O s 188 3.879856 7 C s
214 -3.503437 8 C px 160 -3.425414 6 C px
Vector 186 Occ=0.000000D+00 E= 9.857742D-01
MO Center= -2.0D-01, 6.3D-01, 1.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.631181 5 C s 43 -7.489904 2 C s
14 6.628099 1 C s 242 -5.904106 9 C s
271 -5.653022 10 C s 272 5.519522 10 C px
128 -5.313287 5 C py 217 4.456088 8 C s
156 -4.296799 6 C px 159 -4.130376 6 C s
Vector 187 Occ=0.000000D+00 E= 1.013716D+00
MO Center= 2.1D-01, -4.2D-01, 1.6D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 10.562289 10 C px 188 6.986640 7 C s
301 -6.257280 11 C px 128 -6.151110 5 C py
101 -5.739763 4 O s 243 5.598963 9 C px
304 -5.572993 11 C s 126 5.442166 5 C s
362 -5.309548 13 O s 217 5.246203 8 C s
Vector 188 Occ=0.000000D+00 E= 1.025728D+00
MO Center= -1.2D+00, 6.7D-02, 2.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.198899 2 C s 14 -6.933158 1 C s
39 5.088465 2 C s 300 4.537492 11 C s
126 4.222047 5 C s 304 -4.090288 11 C s
101 -3.941862 4 O s 272 3.943169 10 C px
159 3.849955 6 C s 10 -3.776773 1 C s
Vector 189 Occ=0.000000D+00 E= 1.028482D+00
MO Center= 4.2D-01, -1.6D-02, 1.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.056560 7 C s 213 -4.487082 8 C s
242 4.292966 9 C s 271 -4.118787 10 C s
300 3.968061 11 C s 214 3.647618 8 C px
155 -3.042613 6 C s 186 -2.966315 7 C py
243 -2.876276 9 C px 273 2.464132 10 C py
Vector 190 Occ=0.000000D+00 E= 1.033605D+00
MO Center= -1.4D-01, -3.0D-01, 4.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 14.021075 10 C s 184 -10.261108 7 C s
126 -7.660436 5 C s 213 7.604942 8 C s
155 6.608216 6 C s 300 -6.297470 11 C s
43 -5.669749 2 C s 304 -5.611021 11 C s
242 -5.571994 9 C s 186 5.024700 7 C py
Vector 191 Occ=0.000000D+00 E= 1.036529D+00
MO Center= -2.0D-01, 3.1D-01, 3.6D-03, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 11.747554 5 C s 272 10.317053 10 C px
128 -8.544442 5 C py 242 -8.050634 9 C s
273 -7.924043 10 C py 155 6.166631 6 C s
184 -5.190245 7 C s 301 -3.946299 11 C px
271 -3.590612 10 C s 244 3.340480 9 C py
Vector 192 Occ=0.000000D+00 E= 1.064264D+00
MO Center= 5.5D-01, 2.0D-01, 4.1D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.894122 5 C s 39 3.838426 2 C s
101 -3.095113 4 O s 155 -2.668263 6 C s
97 -2.653260 4 O s 300 -2.580677 11 C s
131 2.095034 5 C px 273 -2.063222 10 C py
333 1.911711 12 O s 217 1.771671 8 C s
Vector 193 Occ=0.000000D+00 E= 1.066417D+00
MO Center= 1.0D+00, -5.4D-01, 9.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 5.063465 10 C s 300 -4.306140 11 C s
101 -3.606247 4 O s 217 3.493614 8 C s
184 -2.248511 7 C s 243 2.117322 9 C px
362 2.114566 13 O s 333 2.090854 12 O s
10 2.008984 1 C s 188 1.905602 7 C s
Vector 194 Occ=0.000000D+00 E= 1.081503D+00
MO Center= -8.8D-01, -2.4D-01, 1.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 5.790731 5 C px 213 4.188880 8 C s
155 3.094602 6 C s 271 -3.054257 10 C s
272 -2.868347 10 C px 44 2.767045 2 C px
160 -2.752124 6 C px 159 -2.729513 6 C s
217 2.699779 8 C s 12 2.591220 1 C py
Vector 195 Occ=0.000000D+00 E= 1.089943D+00
MO Center= 8.6D-01, 3.7D-01, 2.3D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.339495 1 C s 43 -8.292523 2 C s
271 -6.454036 10 C s 242 5.974632 9 C s
304 -4.699591 11 C s 44 4.392794 2 C px
126 4.268897 5 C s 358 -3.449484 13 O s
155 3.290036 6 C s 300 2.705978 11 C s
Vector 196 Occ=0.000000D+00 E= 1.095184D+00
MO Center= 2.2D-01, -8.6D-01, -1.7D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 13.683775 8 C s 242 -12.106091 9 C s
159 -9.866622 6 C s 300 9.767997 11 C s
272 8.016109 10 C px 160 -6.580649 6 C px
189 -6.339376 7 C px 219 4.775690 8 C py
273 4.657464 10 C py 14 -4.418996 1 C s
Vector 197 Occ=0.000000D+00 E= 1.100899D+00
MO Center= 2.8D-01, 6.4D-01, -1.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.148851 5 C s 155 -8.207042 6 C s
184 7.080121 7 C s 43 -6.153856 2 C s
14 6.061783 1 C s 213 -5.830188 8 C s
271 -5.674158 10 C s 273 -3.920961 10 C py
72 -3.635515 3 O s 44 3.579864 2 C px
Vector 198 Occ=0.000000D+00 E= 1.109606D+00
MO Center= -2.9D-01, 7.3D-01, -2.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.426571 5 C s 271 -5.737898 10 C s
72 -4.376289 3 O s 217 -4.335657 8 C s
184 3.693727 7 C s 14 3.620257 1 C s
159 3.455120 6 C s 155 -3.056011 6 C s
44 2.926575 2 C px 189 2.939235 7 C px
Vector 199 Occ=0.000000D+00 E= 1.118129D+00
MO Center= -9.7D-01, 6.7D-01, -4.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.270148 5 C s 273 -6.368519 10 C py
127 5.796356 5 C px 217 -4.582559 8 C s
72 4.481100 3 O s 159 4.331574 6 C s
300 -4.285426 11 C s 304 -4.108652 11 C s
155 -3.770771 6 C s 39 -3.560016 2 C s
Vector 200 Occ=0.000000D+00 E= 1.122197D+00
MO Center= -1.5D-01, 5.2D-01, 9.5D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.219920 5 C s 273 -8.602934 10 C py
271 -8.460350 10 C s 127 8.252888 5 C px
43 -7.831381 2 C s 300 -7.156541 11 C s
155 -6.567667 6 C s 14 6.392742 1 C s
157 4.289388 6 C py 362 -3.083321 13 O s
Vector 201 Occ=0.000000D+00 E= 1.134982D+00
MO Center= -1.2D-01, 1.5D-01, 3.7D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -22.176580 9 C s 213 21.516802 8 C s
184 -19.245275 7 C s 155 17.982794 6 C s
271 14.186742 10 C s 126 -10.669999 5 C s
214 -10.192226 8 C px 244 -8.520178 9 C py
186 8.450865 7 C py 127 -7.958118 5 C px
Vector 202 Occ=0.000000D+00 E= 1.143275D+00
MO Center= -5.6D-01, 1.0D+00, -3.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.171965 7 C s 10 -6.350899 1 C s
155 -6.198398 6 C s 126 5.751882 5 C s
188 4.808082 7 C s 271 -4.754613 10 C s
304 -4.118663 11 C s 213 -4.050932 8 C s
130 -3.524218 5 C s 131 3.462269 5 C px
Vector 203 Occ=0.000000D+00 E= 1.146956D+00
MO Center= -9.0D-02, -1.1D+00, -9.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -15.229135 7 C s 155 14.905053 6 C s
242 -14.815982 9 C s 213 14.481268 8 C s
271 7.774736 10 C s 126 -7.056882 5 C s
214 -6.972397 8 C px 186 6.475878 7 C py
272 5.592704 10 C px 244 -4.906429 9 C py
Vector 204 Occ=0.000000D+00 E= 1.152650D+00
MO Center= -2.6D-01, -8.7D-01, 6.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 10.259263 13 O s 217 8.797435 8 C s
304 8.795371 11 C s 159 -8.286930 6 C s
272 -6.030126 10 C px 126 -5.854874 5 C s
271 5.771703 10 C s 128 4.820348 5 C py
189 -4.605186 7 C px 188 -4.489321 7 C s
Vector 205 Occ=0.000000D+00 E= 1.164377D+00
MO Center= 3.9D-01, -2.8D-01, -1.2D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 13.348235 11 C s 155 -10.863739 6 C s
213 -10.899276 8 C s 271 -7.967493 10 C s
242 7.455427 9 C s 126 5.611235 5 C s
214 5.237222 8 C px 43 5.148241 2 C s
184 5.127943 7 C s 273 4.561176 10 C py
Vector 206 Occ=0.000000D+00 E= 1.173628D+00
MO Center= -1.5D+00, 4.8D-01, -1.7D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 12.330563 5 C s 242 10.862341 9 C s
213 -9.198578 8 C s 155 -8.783134 6 C s
217 7.466753 8 C s 39 5.627126 2 C s
160 -5.056062 6 C px 271 -4.873003 10 C s
244 4.670202 9 C py 159 -4.509010 6 C s
Vector 207 Occ=0.000000D+00 E= 1.177277D+00
MO Center= 2.2D-01, -1.7D+00, -1.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 10.444305 6 C s 184 -7.988382 7 C s
271 7.273651 10 C s 213 6.915701 8 C s
333 -6.151622 12 O s 242 -6.013261 9 C s
305 5.314580 11 C px 217 5.271863 8 C s
362 4.855800 13 O s 159 -4.158803 6 C s
Vector 208 Occ=0.000000D+00 E= 1.190786D+00
MO Center= -4.7D-01, -4.7D-01, -1.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 14.940540 6 C s 126 -12.091331 5 C s
242 -11.974089 9 C s 213 11.549358 8 C s
184 -11.058980 7 C s 271 9.424163 10 C s
157 -6.535860 6 C py 186 6.195145 7 C py
188 -5.784199 7 C s 214 -5.052709 8 C px
Vector 209 Occ=0.000000D+00 E= 1.198044D+00
MO Center= 2.6D-01, -1.0D+00, -3.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 21.687742 9 C s 155 -19.646107 6 C s
184 17.273315 7 C s 271 -15.047761 10 C s
213 -12.762377 8 C s 126 9.951323 5 C s
127 8.524852 5 C px 272 -8.338785 10 C px
243 -7.388307 9 C px 304 7.151715 11 C s
Vector 210 Occ=0.000000D+00 E= 1.201540D+00
MO Center= 8.4D-01, -2.2D-01, 5.4D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -6.041232 10 C s 213 5.900387 8 C s
242 5.160875 9 C s 184 4.991296 7 C s
156 -4.082215 6 C px 243 -3.868124 9 C px
238 -3.543031 9 C s 155 -3.269759 6 C s
215 -3.150733 8 C py 273 -2.745210 10 C py
Vector 211 Occ=0.000000D+00 E= 1.209451D+00
MO Center= 9.0D-03, -1.9D-01, -8.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 11.411431 9 C s 155 -10.312280 6 C s
271 6.553481 10 C s 272 -6.482996 10 C px
128 5.310531 5 C py 39 5.014967 2 C s
304 4.857070 11 C s 14 4.422156 1 C s
43 -4.281720 2 C s 126 3.985882 5 C s
Vector 212 Occ=0.000000D+00 E= 1.221890D+00
MO Center= -1.4D+00, 7.0D-01, -2.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.732586 1 C s 43 -12.564653 2 C s
217 8.897690 8 C s 184 7.372989 7 C s
126 7.084864 5 C s 271 -6.283301 10 C s
128 -4.983772 5 C py 273 -4.951353 10 C py
159 -4.690520 6 C s 68 -4.461469 3 O s
Vector 213 Occ=0.000000D+00 E= 1.227358D+00
MO Center= 5.1D-01, 4.6D-01, 1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 23.389962 5 C s 213 -23.317603 8 C s
184 18.115074 7 C s 273 -10.567405 10 C py
242 9.540794 9 C s 214 8.410992 8 C px
186 -8.190203 7 C py 244 8.024374 9 C py
271 -8.035251 10 C s 155 -6.736483 6 C s
Vector 214 Occ=0.000000D+00 E= 1.237303D+00
MO Center= -9.6D-01, 8.3D-01, 7.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 18.065235 5 C s 213 -14.643099 8 C s
242 11.359452 9 C s 271 -9.180431 10 C s
14 8.862596 1 C s 155 -6.672129 6 C s
184 6.537887 7 C s 273 -6.360704 10 C py
127 5.694548 5 C px 43 -5.279526 2 C s
Vector 215 Occ=0.000000D+00 E= 1.237933D+00
MO Center= 4.5D-02, 1.5D-02, -1.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 23.626373 10 C s 184 -19.751025 7 C s
155 16.757582 6 C s 213 14.854973 8 C s
126 -13.577181 5 C s 242 -11.800680 9 C s
300 -7.913029 11 C s 214 -7.235473 8 C px
156 5.968819 6 C px 14 5.929268 1 C s
Vector 216 Occ=0.000000D+00 E= 1.252600D+00
MO Center= -2.4D-01, 3.7D-01, -1.2D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 17.315053 5 C s 273 -13.954012 10 C py
300 -12.119925 11 C s 155 -9.927345 6 C s
213 -9.018332 8 C s 127 8.393033 5 C px
242 7.495768 9 C s 39 -7.092370 2 C s
184 6.305872 7 C s 302 -6.293419 11 C py
Vector 217 Occ=0.000000D+00 E= 1.270755D+00
MO Center= -3.8D-01, -7.9D-03, 3.1D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.824726 8 C s 126 5.158787 5 C s
217 -4.972314 8 C s 159 4.395530 6 C s
450 -4.272957 21 H s 304 -3.787938 11 C s
10 -3.730372 1 C s 300 -3.603377 11 C s
128 -3.530708 5 C py 156 -2.948829 6 C px
Vector 218 Occ=0.000000D+00 E= 1.275296D+00
MO Center= 4.4D-01, 5.9D-01, 1.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 11.995083 7 C s 155 -8.776809 6 C s
271 -7.569708 10 C s 14 7.016711 1 C s
10 5.875978 1 C s 188 -5.785357 7 C s
156 -5.556091 6 C px 217 -5.328934 8 C s
185 -4.499356 7 C px 127 4.297212 5 C px
Vector 219 Occ=0.000000D+00 E= 1.287368D+00
MO Center= 2.6D-01, 4.6D-01, 2.5D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.374125 1 C s 242 7.988151 9 C s
43 -5.049773 2 C s 155 -5.073384 6 C s
44 5.015399 2 C px 217 -5.020155 8 C s
215 4.534982 8 C py 185 -3.948999 7 C px
127 3.778675 5 C px 159 3.580500 6 C s
Vector 220 Occ=0.000000D+00 E= 1.299473D+00
MO Center= 8.3D-02, -3.3D-01, 1.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 14.286643 7 C s 304 -11.988654 11 C s
271 10.818518 10 C s 184 -8.518374 7 C s
128 6.926798 5 C py 277 -6.669322 10 C py
155 -5.637075 6 C s 213 5.662964 8 C s
219 -5.621495 8 C py 246 -5.631019 9 C s
Vector 221 Occ=0.000000D+00 E= 1.305371D+00
MO Center= 7.4D-01, 3.0D-01, 7.0D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.411896 5 C s 271 -9.553141 10 C s
39 -7.760479 2 C s 213 -7.680348 8 C s
215 7.034821 8 C py 244 6.666766 9 C py
242 6.077915 9 C s 272 5.494310 10 C px
185 -5.345404 7 C px 188 5.192071 7 C s
Vector 222 Occ=0.000000D+00 E= 1.320882D+00
MO Center= 6.3D-01, -4.4D-01, 1.4D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 19.654951 5 C s 271 -15.077218 10 C s
300 -14.945852 11 C s 242 9.716447 9 C s
217 -9.520073 8 C s 159 9.431010 6 C s
273 -8.036114 10 C py 14 -7.346106 1 C s
188 6.872378 7 C s 219 -6.004091 8 C py
Vector 223 Occ=0.000000D+00 E= 1.326222D+00
MO Center= 7.2D-01, 4.7D-01, 2.3D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 16.624571 5 C s 271 -6.448328 10 C s
217 -6.185305 8 C s 10 -4.445088 1 C s
128 -4.401055 5 C py 101 -4.314998 4 O s
159 4.311807 6 C s 329 -4.039886 12 O s
273 -3.845494 10 C py 122 -3.751637 5 C s
Vector 224 Occ=0.000000D+00 E= 1.335607D+00
MO Center= 9.2D-01, 5.8D-01, 2.8D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 10.640414 6 C s 184 -10.031851 7 C s
213 7.716805 8 C s 43 -6.394838 2 C s
14 5.742232 1 C s 39 -5.556432 2 C s
128 -4.730790 5 C py 127 -4.101481 5 C px
186 3.819151 7 C py 304 -3.546327 11 C s
Vector 225 Occ=0.000000D+00 E= 1.342258D+00
MO Center= -5.8D-04, 3.5D-01, 2.0D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -19.268601 10 C s 126 17.980309 5 C s
184 16.659843 7 C s 127 15.894667 5 C px
273 -12.779748 10 C py 155 -12.677762 6 C s
213 -12.511190 8 C s 39 8.423368 2 C s
97 7.808242 4 O s 156 -7.629455 6 C px
Vector 226 Occ=0.000000D+00 E= 1.355560D+00
MO Center= -1.0D+00, 5.9D-01, -3.6D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 6.920921 10 C s 39 -5.266383 2 C s
304 -4.361383 11 C s 127 -3.953818 5 C px
159 3.964067 6 C s 217 -3.921954 8 C s
126 -3.826153 5 C s 131 -3.627399 5 C px
14 -3.360299 1 C s 10 -3.036340 1 C s
Vector 227 Occ=0.000000D+00 E= 1.358190D+00
MO Center= 9.5D-01, 5.3D-01, 1.6D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.495619 7 C s 188 -4.908239 7 C s
304 4.139572 11 C s 213 4.107115 8 C s
156 -4.080333 6 C px 97 -3.945541 4 O s
217 -3.842060 8 C s 242 -3.707664 9 C s
244 -3.499422 9 C py 155 3.464098 6 C s
Vector 228 Occ=0.000000D+00 E= 1.366476D+00
MO Center= 1.3D+00, 5.7D-01, 3.2D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -11.866276 9 C s 213 11.718466 8 C s
155 -7.324456 6 C s 14 -6.069879 1 C s
43 5.231282 2 C s 244 -5.139867 9 C py
10 -4.944678 1 C s 300 4.729885 11 C s
39 -4.120689 2 C s 101 3.606791 4 O s
Vector 229 Occ=0.000000D+00 E= 1.374116D+00
MO Center= 7.5D-01, 5.0D-01, 1.4D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 10.803798 10 C s 155 -6.317972 6 C s
300 -5.124003 11 C s 156 -4.718369 6 C px
39 4.519681 2 C s 185 -4.412105 7 C px
217 -3.883821 8 C s 242 -3.783508 9 C s
184 3.664395 7 C s 159 3.283681 6 C s
Vector 230 Occ=0.000000D+00 E= 1.385425D+00
MO Center= 7.8D-01, 7.1D-02, 1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 10.331516 7 C s 215 10.045258 8 C py
213 -9.702034 8 C s 185 -9.626865 7 C px
156 -9.255672 6 C px 244 8.401540 9 C py
242 8.211402 9 C s 273 -8.153904 10 C py
217 -7.581401 8 C s 159 6.712790 6 C s
Vector 231 Occ=0.000000D+00 E= 1.401613D+00
MO Center= 4.4D-01, 1.9D-01, 1.4D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 19.612645 10 C s 242 -14.114700 9 C s
155 -13.063119 6 C s 126 7.695830 5 C s
217 -7.170055 8 C s 243 6.607212 9 C px
273 6.184436 10 C py 101 -5.553510 4 O s
128 5.240396 5 C py 188 -5.256190 7 C s
Vector 232 Occ=0.000000D+00 E= 1.410342D+00
MO Center= 1.1D-01, -1.7D-02, 9.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.335047 7 C s 39 -7.093672 2 C s
128 -4.672857 5 C py 188 -4.287156 7 C s
271 4.090400 10 C s 272 4.104658 10 C px
14 4.005337 1 C s 248 3.614645 9 C py
217 -3.300933 8 C s 180 -3.265054 7 C s
Vector 233 Occ=0.000000D+00 E= 1.417689D+00
MO Center= -4.4D-01, 9.2D-01, -1.6D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 12.997682 8 C s 155 11.836097 6 C s
242 -11.133033 9 C s 39 8.626781 2 C s
184 -6.684103 7 C s 186 6.437853 7 C py
128 -6.110707 5 C py 272 5.641735 10 C px
43 -5.228957 2 C s 157 -5.237904 6 C py
Vector 234 Occ=0.000000D+00 E= 1.425129D+00
MO Center= 2.5D-01, -6.1D-02, 4.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 13.020464 8 C s 242 -11.803441 9 C s
126 11.099148 5 C s 184 -10.607029 7 C s
214 -5.709767 8 C px 272 4.297552 10 C px
186 3.533309 7 C py 39 -3.475880 2 C s
273 -3.248252 10 C py 127 3.151737 5 C px
Vector 235 Occ=0.000000D+00 E= 1.432080D+00
MO Center= -1.5D+00, 7.7D-01, 2.8D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.378182 8 C s 271 -5.631934 10 C s
10 5.357153 1 C s 272 -5.372677 10 C px
14 5.260553 1 C s 126 4.529670 5 C s
243 -3.250759 9 C px 358 3.200554 13 O s
97 -2.991905 4 O s 6 -2.938889 1 C s
Vector 236 Occ=0.000000D+00 E= 1.434430D+00
MO Center= -1.5D+00, 4.7D-01, 7.5D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 9.702800 8 C s 184 -8.806364 7 C s
271 -7.483151 10 C s 273 -5.654060 10 C py
217 -5.109266 8 C s 127 4.980969 5 C px
128 -4.346638 5 C py 97 4.118844 4 O s
186 3.955386 7 C py 215 3.905406 8 C py
Vector 237 Occ=0.000000D+00 E= 1.443924D+00
MO Center= 7.6D-01, 4.4D-01, 1.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.525940 6 C s 184 -7.116639 7 C s
242 -6.033622 9 C s 218 -5.790694 8 C px
43 -5.453172 2 C s 185 5.470088 7 C px
156 5.374445 6 C px 14 4.424010 1 C s
213 -4.113869 8 C s 217 3.905738 8 C s
Vector 238 Occ=0.000000D+00 E= 1.452180D+00
MO Center= -5.2D-01, 2.6D-01, 1.8D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 11.860872 8 C s 242 -10.071017 9 C s
39 -8.460542 2 C s 43 -7.931410 2 C s
14 7.767627 1 C s 300 -7.620472 11 C s
271 7.526829 10 C s 159 -6.699859 6 C s
272 6.539085 10 C px 213 6.369063 8 C s
Vector 239 Occ=0.000000D+00 E= 1.456695D+00
MO Center= -1.1D+00, 6.7D-01, 8.2D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.235002 2 C s 39 7.171347 2 C s
242 -6.940556 9 C s 14 -6.039512 1 C s
272 6.049320 10 C px 300 -5.705242 11 C s
10 -4.973270 1 C s 127 4.206997 5 C px
128 -4.037670 5 C py 68 3.558172 3 O s
Vector 240 Occ=0.000000D+00 E= 1.468559D+00
MO Center= -1.6D+00, 7.5D-01, -9.6D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 7.070874 10 C s 68 6.387935 3 O s
40 -4.467672 2 C px 242 -4.304381 9 C s
6 -4.280854 1 C s 304 3.965975 11 C s
126 3.852913 5 C s 10 3.760169 1 C s
215 -3.744355 8 C py 29 -3.480322 1 C dzz
Vector 241 Occ=0.000000D+00 E= 1.482769D+00
MO Center= 2.1D-01, 3.9D-01, 1.7D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -7.700408 9 C s 128 7.076656 5 C py
271 6.748571 10 C s 39 6.293257 2 C s
184 6.186631 7 C s 126 5.506342 5 C s
215 -5.262405 8 C py 156 4.706258 6 C px
157 4.317434 6 C py 185 4.335898 7 C px
Vector 242 Occ=0.000000D+00 E= 1.517236D+00
MO Center= 4.5D-01, 6.2D-01, 2.6D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 29.573784 5 C s 271 -25.642557 10 C s
155 -23.572202 6 C s 242 14.481612 9 C s
184 12.486309 7 C s 213 -10.412942 8 C s
304 -8.850419 11 C s 188 8.652030 7 C s
159 8.349804 6 C s 190 -7.634744 7 C py
Vector 243 Occ=0.000000D+00 E= 1.520409D+00
MO Center= 3.1D-02, 5.8D-01, -4.3D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.905034 5 C s 271 -12.359897 10 C s
300 11.572593 11 C s 39 11.294596 2 C s
14 -10.621001 1 C s 43 8.226451 2 C s
242 8.197748 9 C s 155 -8.116871 6 C s
101 -7.411100 4 O s 10 -6.180598 1 C s
Vector 244 Occ=0.000000D+00 E= 1.523978D+00
MO Center= 9.5D-01, 1.4D+00, 3.2D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 12.467415 7 C s 155 -10.872374 6 C s
213 -10.622594 8 C s 126 9.610740 5 C s
271 -6.779691 10 C s 272 6.622368 10 C px
128 -5.806888 5 C py 304 4.966032 11 C s
39 4.438182 2 C s 131 -4.094038 5 C px
Vector 245 Occ=0.000000D+00 E= 1.545624D+00
MO Center= 2.3D-01, -3.6D-01, 6.0D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 19.309675 5 C s 271 -12.035727 10 C s
300 9.799364 11 C s 273 -7.423173 10 C py
128 -7.032221 5 C py 362 -6.771141 13 O s
272 6.434562 10 C px 10 -6.022809 1 C s
301 -5.438677 11 C px 329 5.396846 12 O s
Vector 246 Occ=0.000000D+00 E= 1.554569D+00
MO Center= -1.9D-01, -4.3D-02, -1.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 20.548131 5 C s 271 -18.587217 10 C s
242 16.449826 9 C s 213 -12.039636 8 C s
155 -11.527435 6 C s 273 -11.002756 10 C py
127 10.927052 5 C px 184 10.828050 7 C s
10 8.918620 1 C s 14 5.879734 1 C s
Vector 247 Occ=0.000000D+00 E= 1.560747D+00
MO Center= 1.2D-01, 7.0D-01, 8.0D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.685061 5 C s 188 9.493283 7 C s
271 -9.392968 10 C s 272 8.712132 10 C px
304 -7.933911 11 C s 39 6.583539 2 C s
10 -6.511253 1 C s 14 -6.352122 1 C s
128 -5.856872 5 C py 184 -5.533431 7 C s
Vector 248 Occ=0.000000D+00 E= 1.565677D+00
MO Center= -1.3D+00, 3.8D-01, 3.0D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.633230 1 C s 43 -10.495482 2 C s
155 10.462671 6 C s 217 10.013883 8 C s
272 8.404293 10 C px 128 -7.897212 5 C py
159 -6.381537 6 C s 160 -5.885167 6 C px
127 -4.299525 5 C px 131 4.165185 5 C px
Vector 249 Occ=0.000000D+00 E= 1.587341D+00
MO Center= 4.1D-01, -4.0D-01, 1.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 15.770216 9 C s 217 15.387947 8 C s
213 -11.472043 8 C s 273 10.906223 10 C py
159 -10.684084 6 C s 160 -9.647091 6 C px
184 8.716760 7 C s 14 -7.842276 1 C s
128 7.010015 5 C py 127 -6.723206 5 C px
Vector 250 Occ=0.000000D+00 E= 1.605884D+00
MO Center= -9.9D-01, 4.9D-02, 6.9D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 14.020428 10 C px 128 -12.207604 5 C py
126 11.459734 5 C s 39 -8.098939 2 C s
242 -8.090500 9 C s 273 -7.840524 10 C py
14 -7.640264 1 C s 271 -7.274972 10 C s
243 6.503678 9 C px 217 -6.262966 8 C s
Vector 251 Occ=0.000000D+00 E= 1.633026D+00
MO Center= -4.8D-01, -4.4D-01, -1.7D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 18.143824 6 C s 126 -14.555751 5 C s
184 -12.929263 7 C s 242 -12.629364 9 C s
213 10.889474 8 C s 271 8.445902 10 C s
127 -8.099272 5 C px 10 7.910075 1 C s
97 -7.492056 4 O s 157 -6.302499 6 C py
Vector 252 Occ=0.000000D+00 E= 1.646114D+00
MO Center= 3.0D-01, -8.7D-01, -1.1D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.384015 1 C s 271 -4.918604 10 C s
300 4.699792 11 C s 97 -3.209027 4 O s
329 3.199913 12 O s 184 -3.174785 7 C s
101 -3.064037 4 O s 40 2.967635 2 C px
302 2.699409 11 C py 14 -2.498380 1 C s
Vector 253 Occ=0.000000D+00 E= 1.657024D+00
MO Center= 9.5D-01, -9.1D-01, -5.5D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 10.323630 10 C px 242 -8.957113 9 C s
271 8.747396 10 C s 128 -8.509725 5 C py
243 7.474321 9 C px 155 7.308279 6 C s
126 -6.079621 5 C s 300 -5.432337 11 C s
157 -5.345738 6 C py 97 -5.043569 4 O s
Vector 254 Occ=0.000000D+00 E= 1.676035D+00
MO Center= 5.1D-01, 4.0D-01, 1.7D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 12.928190 5 C s 271 -10.817170 10 C s
272 7.120425 10 C px 128 -5.367220 5 C py
302 4.899984 11 C py 10 -3.659876 1 C s
184 3.535432 7 C s 39 3.517772 2 C s
329 3.089417 12 O s 101 -2.827369 4 O s
Vector 255 Occ=0.000000D+00 E= 1.691756D+00
MO Center= 8.9D-01, 5.3D-01, 2.6D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
273 7.515658 10 C py 14 -5.179161 1 C s
128 5.163281 5 C py 43 5.078637 2 C s
127 -4.932085 5 C px 271 4.757890 10 C s
126 -4.589442 5 C s 156 4.458980 6 C px
300 4.212814 11 C s 185 2.931243 7 C px
Vector 256 Occ=0.000000D+00 E= 1.711428D+00
MO Center= -1.1D+00, 4.2D-01, -6.5D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.250103 2 C s 101 -6.841573 4 O s
126 6.642329 5 C s 10 -5.996062 1 C s
35 -4.870841 2 C s 6 4.777402 1 C s
304 -4.799091 11 C s 188 4.586053 7 C s
14 3.833117 1 C s 58 -3.794368 2 C dzz
Vector 257 Occ=0.000000D+00 E= 1.731503D+00
MO Center= -6.6D-01, 1.9D-01, 2.0D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 11.657268 5 C s 271 -8.658609 10 C s
217 6.758980 8 C s 184 6.631727 7 C s
155 -6.215652 6 C s 160 -6.069327 6 C px
242 5.444926 9 C s 39 5.083945 2 C s
188 4.629428 7 C s 127 4.403305 5 C px
Vector 258 Occ=0.000000D+00 E= 1.770341D+00
MO Center= 7.0D-01, 6.0D-01, 2.2D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 -5.730849 5 C px 39 5.657771 2 C s
273 4.769381 10 C py 101 -4.589198 4 O s
97 -4.171593 4 O s 14 -3.515353 1 C s
155 3.494728 6 C s 43 3.407942 2 C s
300 2.931384 11 C s 439 2.796503 20 H s
Vector 259 Occ=0.000000D+00 E= 1.785189D+00
MO Center= -6.3D-01, -2.0D-01, -8.4D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 4.157116 10 C s 43 -2.970932 2 C s
155 2.708807 6 C s 128 2.287704 5 C py
10 2.179918 1 C s 101 -2.047033 4 O s
169 -2.021349 6 C dxx 14 1.942426 1 C s
213 1.855611 8 C s 304 -1.724523 11 C s
Vector 260 Occ=0.000000D+00 E= 1.830388D+00
MO Center= -1.0D+00, 7.2D-01, -3.2D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 5.753150 9 C s 272 -5.033479 10 C px
128 3.904497 5 C py 271 -3.515259 10 C s
126 2.973234 5 C s 243 -2.826912 9 C px
39 -2.769591 2 C s 14 2.407908 1 C s
301 2.400675 11 C px 43 -2.373454 2 C s
Vector 261 Occ=0.000000D+00 E= 1.855700D+00
MO Center= -2.8D-01, -1.0D+00, -9.1D-03, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.117758 5 C s 155 -4.692546 6 C s
128 4.598427 5 C py 217 3.980786 8 C s
39 3.250385 2 C s 157 3.217562 6 C py
159 -2.927413 6 C s 300 2.842398 11 C s
362 -2.746907 13 O s 14 -2.726338 1 C s
Vector 262 Occ=0.000000D+00 E= 1.890884D+00
MO Center= -6.0D-01, -3.1D-01, -2.5D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.323700 4 O s 217 5.268006 8 C s
126 -4.511677 5 C s 160 -3.912353 6 C px
450 -3.791514 21 H s 188 3.657361 7 C s
271 3.601269 10 C s 362 3.504141 13 O s
300 -3.293241 11 C s 43 -3.111483 2 C s
Vector 263 Occ=0.000000D+00 E= 1.927365D+00
MO Center= 1.5D+00, 2.0D-01, 2.5D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 7.223833 10 C px 128 -6.204017 5 C py
126 6.074853 5 C s 273 -4.691816 10 C py
185 -4.280404 7 C px 271 -4.296324 10 C s
242 -4.166232 9 C s 156 -4.097853 6 C px
213 3.966769 8 C s 243 3.945476 9 C px
Vector 264 Occ=0.000000D+00 E= 1.956582D+00
MO Center= 7.4D-01, -3.8D-01, -6.6D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 5.618036 9 C s 215 3.500255 8 C py
273 -3.344715 10 C py 185 -3.164100 7 C px
228 3.008280 8 C dxy 213 -2.891467 8 C s
155 -2.765921 6 C s 244 2.537497 9 C py
317 -2.430613 11 C dyy 314 -2.375175 11 C dxx
Vector 265 Occ=0.000000D+00 E= 1.983030D+00
MO Center= 1.2D+00, -6.0D-01, 1.1D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 8.179346 9 C s 213 -5.720543 8 C s
271 -5.487784 10 C s 257 5.410722 9 C dxy
286 4.112534 10 C dxy 273 -3.489095 10 C py
228 3.251134 8 C dxy 244 3.116179 9 C py
126 3.087459 5 C s 256 2.696108 9 C dxx
Vector 266 Occ=0.000000D+00 E= 2.026361D+00
MO Center= 1.5D+00, 1.4D+00, 4.5D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 13.105929 7 C s 155 -10.355661 6 C s
213 -9.965113 8 C s 242 7.970497 9 C s
199 -5.988151 7 C dxy 127 5.199578 5 C px
170 -5.107789 6 C dxy 214 5.107416 8 C px
156 -4.735671 6 C px 272 -4.670698 10 C px
Vector 267 Occ=0.000000D+00 E= 2.040731D+00
MO Center= 1.8D+00, -1.8D-01, 1.3D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 4.740253 8 C s 213 3.521755 8 C s
286 3.306176 10 C dxy 256 -2.788399 9 C dxx
159 -2.621282 6 C s 257 2.338555 9 C dxy
230 2.278484 8 C dyy 244 -2.147518 9 C py
160 -2.077768 6 C px 155 -2.035222 6 C s
Vector 268 Occ=0.000000D+00 E= 2.043635D+00
MO Center= -1.2D+00, 8.8D-01, -2.4D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.758849 6 C s 128 -5.206089 5 C py
242 -4.898055 9 C s 213 4.365572 8 C s
272 3.917263 10 C px 126 -3.589606 5 C s
157 -3.332495 6 C py 184 -3.308639 7 C s
304 -3.018979 11 C s 217 -2.881843 8 C s
Vector 269 Occ=0.000000D+00 E= 2.076056D+00
MO Center= -1.0D+00, -2.0D-01, -2.2D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 2.008413 10 C dxx 271 1.927931 10 C s
213 1.814071 8 C s 143 -1.668988 5 C dyy
362 -1.558400 13 O s 242 -1.545630 9 C s
101 1.400749 4 O s 184 -1.392867 7 C s
217 -1.396061 8 C s 316 1.377442 11 C dxz
Vector 270 Occ=0.000000D+00 E= 2.092864D+00
MO Center= 3.7D-01, -5.9D-01, 1.6D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 8.361758 6 C s 213 7.385876 8 C s
184 -7.277845 7 C s 242 -6.966603 9 C s
300 6.060458 11 C s 127 -5.137451 5 C px
288 4.517760 10 C dyy 238 -4.481090 9 C s
285 4.441564 10 C dxx 272 4.369075 10 C px
Vector 271 Occ=0.000000D+00 E= 2.125463D+00
MO Center= -1.1D+00, 2.0D-01, -3.2D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.118230 8 C s 97 4.927380 4 O s
160 -4.093773 6 C px 101 3.636424 4 O s
159 -3.348354 6 C s 10 -3.282052 1 C s
188 2.692781 7 C s 54 2.660604 2 C dxy
99 2.375418 4 O py 131 2.352695 5 C px
Vector 272 Occ=0.000000D+00 E= 2.164323D+00
MO Center= -3.0D-01, -6.0D-01, 1.5D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
273 4.787189 10 C py 271 4.652056 10 C s
128 4.550702 5 C py 288 4.109722 10 C dyy
439 4.090293 20 H s 127 -3.845525 5 C px
259 -3.817798 9 C dyy 126 -3.432124 5 C s
227 3.205344 8 C dxx 140 -3.009911 5 C dxx
Vector 273 Occ=0.000000D+00 E= 2.203183D+00
MO Center= 2.7D-01, -1.8D+00, -1.3D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 3.312192 11 C s 273 3.006316 10 C py
97 2.962397 4 O s 127 -2.383521 5 C px
131 -2.386491 5 C px 140 -2.195061 5 C dxx
172 2.148775 6 C dyy 288 2.107704 10 C dyy
40 -2.088246 2 C px 122 -2.062787 5 C s
Vector 274 Occ=0.000000D+00 E= 2.209682D+00
MO Center= 3.9D-01, 3.8D-01, 2.9D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 5.652864 6 C s 180 -5.545073 7 C s
409 -5.393687 17 H s 169 5.345647 6 C dxx
201 -5.069540 7 C dyy 419 4.883318 18 H s
172 4.707399 6 C dyy 97 4.580864 4 O s
257 -4.060520 9 C dxy 126 4.029035 5 C s
Vector 275 Occ=0.000000D+00 E= 2.272240D+00
MO Center= 8.1D-01, 3.7D-01, 3.3D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 10.191477 8 C dxx 429 -9.080777 19 H s
209 7.542983 8 C s 439 6.595187 20 H s
259 -6.212675 9 C dyy 201 -5.527270 7 C dyy
238 -5.525590 9 C s 419 5.001712 18 H s
180 -4.943984 7 C s 213 -4.698493 8 C s
Vector 276 Occ=0.000000D+00 E= 2.293021D+00
MO Center= -3.4D-04, 3.2D-02, 2.1D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
419 -6.960091 18 H s 201 6.701227 7 C dyy
227 -6.256536 8 C dxx 180 5.730061 7 C s
429 5.377277 19 H s 43 5.325642 2 C s
209 -4.897582 8 C s 199 4.647949 7 C dxy
14 -4.423642 1 C s 151 -4.382628 6 C s
Vector 277 Occ=0.000000D+00 E= 2.379190D+00
MO Center= 5.0D-01, -2.8D-01, 2.5D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 10.848468 6 C dxy 419 -9.892794 18 H s
184 -9.440161 7 C s 199 9.397393 7 C dxy
409 8.912496 17 H s 227 -8.448889 8 C dxx
429 8.228548 19 H s 201 7.731854 7 C dyy
213 7.265163 8 C s 257 -7.027352 9 C dxy
Vector 278 Occ=0.000000D+00 E= 2.398476D+00
MO Center= -3.8D-01, -1.3D+00, 9.1D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 11.496301 13 O s 449 -6.117164 21 H s
97 -4.954623 4 O s 360 4.729939 13 O py
242 4.594250 9 C s 213 -3.670814 8 C s
271 3.596009 10 C s 439 3.528501 20 H s
227 3.209984 8 C dxx 429 -3.164637 19 H s
Vector 279 Occ=0.000000D+00 E= 2.455659D+00
MO Center= -4.3D-01, -2.8D-01, 1.6D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.216154 5 C s 213 -7.266847 8 C s
184 7.199440 7 C s 170 -6.480452 6 C dxy
199 -5.540937 7 C dxy 419 5.297876 18 H s
257 5.127179 9 C dxy 155 -5.084299 6 C s
429 -4.906009 19 H s 409 -4.833398 17 H s
Vector 280 Occ=0.000000D+00 E= 2.477976D+00
MO Center= -1.3D-01, -8.9D-01, 1.3D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 5.912612 9 C dxy 286 5.842935 10 C dxy
358 4.606824 13 O s 242 3.694917 9 C s
439 3.573810 20 H s 14 3.336429 1 C s
126 -3.307253 5 C s 301 2.654705 11 C px
97 2.622729 4 O s 98 2.564183 4 O px
Vector 281 Occ=0.000000D+00 E= 2.506849D+00
MO Center= -1.1D+00, 4.0D-01, -5.5D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.299349 4 O s 155 -8.836170 6 C s
358 7.373121 13 O s 127 6.463346 5 C px
170 -5.310706 6 C dxy 184 5.141943 7 C s
409 -5.134554 17 H s 242 5.069223 9 C s
273 -4.662636 10 C py 140 -4.318025 5 C dxx
Vector 282 Occ=0.000000D+00 E= 2.586723D+00
MO Center= -6.0D-01, 3.2D-01, -6.9D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.320227 3 O s 329 5.423282 12 O s
242 4.534442 9 C s 213 -3.868392 8 C s
217 -3.730922 8 C s 227 3.507236 8 C dxx
184 3.378638 7 C s 238 -3.172424 9 C s
155 -3.104420 6 C s 429 -3.119504 19 H s
Vector 283 Occ=0.000000D+00 E= 2.617736D+00
MO Center= 5.9D-02, -9.7D-01, -5.0D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 8.818436 12 O s 68 -6.906701 3 O s
43 -4.903575 2 C s 126 4.422246 5 C s
14 4.024560 1 C s 213 -3.946605 8 C s
227 3.711232 8 C dxx 302 3.710944 11 C py
439 3.594781 20 H s 257 3.384253 9 C dxy
Vector 284 Occ=0.000000D+00 E= 2.635035D+00
MO Center= -1.3D+00, 6.1D-01, -1.9D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.279441 3 O s 155 3.264975 6 C s
14 3.138970 1 C s 358 -3.131794 13 O s
170 2.904902 6 C dxy 272 2.828730 10 C px
141 2.802515 5 C dxy 242 -2.804093 9 C s
140 2.514187 5 C dxx 409 2.470889 17 H s
Vector 285 Occ=0.000000D+00 E= 2.664645D+00
MO Center= 5.6D-01, -9.5D-01, -1.7D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 6.087049 12 O s 126 4.225839 5 C s
314 -3.476731 11 C dxx 140 -3.172471 5 C dxx
217 3.091649 8 C s 296 -2.954000 11 C s
331 2.766579 12 O py 159 -2.421269 6 C s
242 -2.356157 9 C s 301 -2.364471 11 C px
Vector 286 Occ=0.000000D+00 E= 2.684357D+00
MO Center= 1.4D+00, -2.4D-01, 1.3D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 -2.528044 12 O s 217 -2.506146 8 C s
14 2.441162 1 C s 314 2.262328 11 C dxx
126 -2.169533 5 C s 286 2.026510 10 C dxy
44 1.820644 2 C px 257 1.720741 9 C dxy
302 -1.685392 11 C py 429 -1.677326 19 H s
Vector 287 Occ=0.000000D+00 E= 2.709916D+00
MO Center= -4.3D-01, -1.1D+00, 7.1D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
450 4.197078 21 H s 304 4.162585 11 C s
315 -4.130014 11 C dxy 362 -3.724835 13 O s
188 -3.358421 7 C s 449 -2.789062 21 H s
68 2.459365 3 O s 285 -2.153659 10 C dxx
141 2.112711 5 C dxy 217 -2.032326 8 C s
Vector 288 Occ=0.000000D+00 E= 2.777889D+00
MO Center= -2.4D+00, 2.3D-01, 1.2D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 2.980702 8 C s 358 -2.840404 13 O s
304 -2.749660 11 C s 379 -2.754257 14 H s
188 2.623700 7 C s 362 2.542067 13 O s
131 2.368869 5 C px 130 -2.078198 5 C s
389 1.950789 15 H s 160 -1.928104 6 C px
Vector 289 Occ=0.000000D+00 E= 2.825431D+00
MO Center= 1.8D+00, 1.0D+00, 3.4D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 1.982942 8 C s 159 -1.302467 6 C s
160 -1.301131 6 C px 183 -1.161547 7 C pz
39 -1.089863 2 C s 179 0.867091 7 C pz
241 0.863319 9 C pz 161 -0.823192 6 C py
131 0.814068 5 C px 189 -0.810163 7 C px
Vector 290 Occ=0.000000D+00 E= 2.835305D+00
MO Center= -4.1D-01, 6.6D-01, -8.7D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.167466 8 C s 159 -4.318526 6 C s
14 3.785713 1 C s 160 -3.431076 6 C px
131 3.236296 5 C px 97 -3.001881 4 O s
43 -2.728397 2 C s 399 -2.554932 16 H s
189 -2.511659 7 C px 190 2.314415 7 C py
Vector 291 Occ=0.000000D+00 E= 2.844890D+00
MO Center= -7.9D-02, 8.0D-01, 1.8D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.378083 8 C s 159 -4.424721 6 C s
43 -3.679422 2 C s 160 -3.272574 6 C px
189 -2.741607 7 C px 399 -2.603530 16 H s
190 2.397931 7 C py 14 2.351841 1 C s
161 -1.999420 6 C py 213 1.967909 8 C s
Vector 292 Occ=0.000000D+00 E= 2.864306D+00
MO Center= 3.9D-01, -4.2D-01, 1.9D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 3.782700 8 C s 43 -3.413631 2 C s
14 3.238216 1 C s 358 2.809093 13 O s
450 -2.396354 21 H s 155 2.280074 6 C s
188 2.215206 7 C s 429 2.124147 19 H s
304 -2.033621 11 C s 273 -1.944533 10 C py
Vector 293 Occ=0.000000D+00 E= 2.871225D+00
MO Center= 1.7D+00, 8.9D-01, 2.7D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 4.557338 8 C s 188 4.455196 7 C s
97 -3.625083 4 O s 271 3.391251 10 C s
429 3.142694 19 H s 304 -3.097150 11 C s
127 -2.888332 5 C px 419 2.632582 18 H s
409 2.475174 17 H s 160 -2.307117 6 C px
Vector 294 Occ=0.000000D+00 E= 2.898582D+00
MO Center= -1.8D-01, -6.6D-01, 1.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
450 2.920277 21 H s 39 -2.304385 2 C s
101 2.191950 4 O s 14 -2.027253 1 C s
358 -2.004904 13 O s 126 -1.913208 5 C s
217 -1.907663 8 C s 188 -1.810342 7 C s
399 -1.606718 16 H s 317 1.373556 11 C dyy
Vector 295 Occ=0.000000D+00 E= 2.912966D+00
MO Center= -1.0D+00, 5.5D-01, -2.1D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
450 2.243448 21 H s 188 -1.899089 7 C s
217 -1.670899 8 C s 271 -1.558192 10 C s
304 1.543587 11 C s 43 1.521994 2 C s
97 1.505963 4 O s 126 1.474387 5 C s
160 1.459749 6 C px 103 1.302009 4 O py
Vector 296 Occ=0.000000D+00 E= 2.930277D+00
MO Center= 2.1D-01, -4.3D-01, -4.5D-03, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 5.174102 8 C s 160 -3.264367 6 C px
188 2.769358 7 C s 155 2.703221 6 C s
14 2.446303 1 C s 159 -2.448570 6 C s
101 2.434289 4 O s 131 2.307644 5 C px
39 -2.128640 2 C s 130 -2.098621 5 C s
Vector 297 Occ=0.000000D+00 E= 2.975200D+00
MO Center= -1.2D+00, 3.3D-01, -1.3D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.548707 1 C s 43 -5.416027 2 C s
97 -2.914201 4 O s 39 2.563434 2 C s
44 2.303509 2 C px 68 -2.182801 3 O s
389 2.021625 15 H s 399 1.978995 16 H s
6 -1.778972 1 C s 188 -1.539826 7 C s
Vector 298 Occ=0.000000D+00 E= 2.989193D+00
MO Center= -4.4D-01, 3.0D-01, 7.7D-03, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.132580 2 C s 14 -6.445684 1 C s
131 2.460604 5 C px 68 2.199826 3 O s
184 -2.203476 7 C s 419 -2.156749 18 H s
188 1.850655 7 C s 130 -1.701147 5 C s
6 1.561851 1 C s 213 1.508799 8 C s
Vector 299 Occ=0.000000D+00 E= 3.001392D+00
MO Center= 1.5D+00, 5.8D-01, 2.8D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 5.166850 10 C s 126 -4.281882 5 C s
273 3.251163 10 C py 127 -3.102250 5 C px
429 -2.865567 19 H s 419 2.741971 18 H s
409 2.716867 17 H s 439 -2.494143 20 H s
156 2.348928 6 C px 244 -2.301602 9 C py
Vector 300 Occ=0.000000D+00 E= 3.065919D+00
MO Center= 1.4D+00, 7.2D-01, 2.9D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.703444 6 C s 242 3.568572 9 C s
244 2.804274 9 C py 409 2.785889 17 H s
97 2.700757 4 O s 184 -2.605420 7 C s
273 -2.275286 10 C py 157 -2.217656 6 C py
271 -2.035897 10 C s 156 1.900782 6 C px
Vector 301 Occ=0.000000D+00 E= 3.087107D+00
MO Center= -2.9D-01, 6.2D-01, 7.6D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.278300 5 C s 217 5.177654 8 C s
97 4.748550 4 O s 155 -4.756234 6 C s
68 -3.945230 3 O s 184 3.658956 7 C s
188 3.205442 7 C s 160 -3.126055 6 C px
10 -3.071926 1 C s 101 -2.930745 4 O s
Vector 302 Occ=0.000000D+00 E= 3.091984D+00
MO Center= 1.0D+00, 4.3D-01, 2.6D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 4.965014 9 C s 213 -3.615928 8 C s
439 3.515914 20 H s 155 3.405416 6 C s
217 -3.148121 8 C s 244 2.839844 9 C py
409 2.624205 17 H s 429 -2.534989 19 H s
214 2.456248 8 C px 157 -2.409547 6 C py
Vector 303 Occ=0.000000D+00 E= 3.130467D+00
MO Center= -1.1D+00, 9.6D-01, -2.1D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.097513 3 O s 72 -3.440589 3 O s
10 -2.945892 1 C s 379 2.711264 14 H s
43 2.696912 2 C s 389 2.675684 15 H s
39 2.048190 2 C s 217 1.953134 8 C s
242 1.508711 9 C s 184 1.475781 7 C s
Vector 304 Occ=0.000000D+00 E= 3.138415D+00
MO Center= 2.0D-02, 7.3D-01, 6.9D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.536571 4 O s 39 -2.264688 2 C s
68 1.826519 3 O s 131 -1.713693 5 C px
43 -1.673849 2 C s 155 -1.671735 6 C s
379 1.548568 14 H s 72 -1.336966 3 O s
101 1.296980 4 O s 127 1.185888 5 C px
Vector 305 Occ=0.000000D+00 E= 3.156210D+00
MO Center= -2.7D+00, 6.1D-01, -5.6D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
389 2.546392 15 H s 155 1.650695 6 C s
213 1.556265 8 C s 27 -1.088016 1 C dyy
39 -1.070879 2 C s 379 -1.052111 14 H s
10 -1.003950 1 C s 128 -0.986407 5 C py
242 -0.935362 9 C s 272 0.926191 10 C px
Vector 306 Occ=0.000000D+00 E= 3.163153D+00
MO Center= 4.0D-01, 3.8D-01, 2.1D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.556198 5 C s 97 6.029401 4 O s
242 5.519218 9 C s 155 -5.244025 6 C s
213 -4.608061 8 C s 271 -3.829828 10 C s
184 3.767083 7 C s 127 2.650528 5 C px
68 -2.547425 3 O s 157 2.437737 6 C py
Vector 307 Occ=0.000000D+00 E= 3.175166D+00
MO Center= 1.3D+00, 5.8D-01, 2.6D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.258296 5 C s 68 -1.559440 3 O s
43 -1.514556 2 C s 273 -1.262176 10 C py
131 -1.190798 5 C px 242 1.112106 9 C s
213 -1.100466 8 C s 155 -1.074923 6 C s
101 -1.051294 4 O s 127 1.043766 5 C px
Vector 308 Occ=0.000000D+00 E= 3.185278D+00
MO Center= -4.6D-01, 7.3D-01, 4.4D-03, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.948240 2 C s 68 3.645146 3 O s
10 3.412200 1 C s 39 2.539210 2 C s
127 2.346660 5 C px 379 -2.182376 14 H s
358 2.155798 13 O s 40 2.001515 2 C px
217 -1.991400 8 C s 97 1.951540 4 O s
Vector 309 Occ=0.000000D+00 E= 3.218080D+00
MO Center= 5.2D-01, -1.5D+00, -1.3D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 7.379140 12 O s 358 -4.548192 13 O s
272 2.573690 10 C px 362 2.362706 13 O s
126 2.239766 5 C s 333 -2.238302 12 O s
97 -2.197683 4 O s 305 2.172610 11 C px
348 -2.113423 12 O dzz 213 -1.978978 8 C s
Vector 310 Occ=0.000000D+00 E= 3.233808D+00
MO Center= -1.9D+00, 6.4D-01, -1.8D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.779635 3 O s 126 -3.312057 5 C s
329 -2.623862 12 O s 217 -2.371018 8 C s
10 -1.987163 1 C s 399 1.947455 16 H s
213 -1.769216 8 C s 159 1.500958 6 C s
39 -1.450040 2 C s 160 1.446788 6 C px
Vector 311 Occ=0.000000D+00 E= 3.251385D+00
MO Center= -5.7D-02, 4.8D-01, 2.9D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.533671 5 C s 97 5.311410 4 O s
127 4.198025 5 C px 184 3.523427 7 C s
271 -3.427150 10 C s 155 -3.293987 6 C s
68 3.055221 3 O s 101 -2.916190 4 O s
156 -2.453411 6 C px 409 -2.398427 17 H s
Vector 312 Occ=0.000000D+00 E= 3.284215D+00
MO Center= 1.2D+00, 6.1D-01, 2.2D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.833992 4 O s 127 2.588750 5 C px
213 -2.433925 8 C s 155 -2.117170 6 C s
43 2.041090 2 C s 271 -2.044451 10 C s
40 1.743896 2 C px 10 1.646296 1 C s
329 1.528878 12 O s 101 -1.462745 4 O s
Vector 313 Occ=0.000000D+00 E= 3.287474D+00
MO Center= -1.4D-02, -7.0D-01, 1.4D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 4.096494 12 O s 213 3.899466 8 C s
358 3.294156 13 O s 155 3.162786 6 C s
242 -3.121270 9 C s 184 -3.069774 7 C s
140 2.661999 5 C dxx 304 2.620876 11 C s
439 -2.379526 20 H s 429 2.330808 19 H s
Vector 314 Occ=0.000000D+00 E= 3.298448D+00
MO Center= 5.6D-01, -1.3D-02, 1.3D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.652843 6 C s 126 1.910907 5 C s
329 -1.516367 12 O s 101 -1.356172 4 O s
358 1.338727 13 O s 419 -1.304889 18 H s
14 1.226977 1 C s 286 -1.222708 10 C dxy
300 -1.220297 11 C s 242 -1.127672 9 C s
Vector 315 Occ=0.000000D+00 E= 3.315636D+00
MO Center= 1.2D+00, 5.2D-01, 1.6D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.377260 6 C s 184 -3.686541 7 C s
68 -3.229890 3 O s 358 2.485504 13 O s
43 -2.456281 2 C s 300 -2.442875 11 C s
14 2.286798 1 C s 97 -2.000638 4 O s
429 1.912156 19 H s 271 1.859102 10 C s
Vector 316 Occ=0.000000D+00 E= 3.330068D+00
MO Center= 1.0D+00, -1.3D-01, 1.8D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.676371 5 C s 273 -3.188917 10 C py
43 -2.998765 2 C s 128 -2.560444 5 C py
131 -2.481997 5 C px 217 -2.445355 8 C s
300 -2.330691 11 C s 39 -2.286104 2 C s
155 2.217232 6 C s 159 1.911262 6 C s
Vector 317 Occ=0.000000D+00 E= 3.340948D+00
MO Center= 7.1D-01, -2.1D-01, 1.3D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.971974 5 C s 217 2.948750 8 C s
213 -2.920302 8 C s 14 -2.148241 1 C s
329 1.965617 12 O s 272 1.834827 10 C px
188 1.640841 7 C s 184 -1.571991 7 C s
419 1.566773 18 H s 160 -1.459757 6 C px
Vector 318 Occ=0.000000D+00 E= 3.346415D+00
MO Center= 1.1D-01, 2.3D-01, 3.4D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.198732 5 C s 273 -3.242857 10 C py
272 2.725260 10 C px 128 -2.315007 5 C py
127 1.728132 5 C px 188 1.694881 7 C s
184 -1.645976 7 C s 358 -1.643723 13 O s
301 -1.606014 11 C px 271 -1.491025 10 C s
Vector 319 Occ=0.000000D+00 E= 3.362573D+00
MO Center= 4.9D-01, 2.8D-01, 1.0D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.548570 9 C s 271 -3.378901 10 C s
126 -2.911233 5 C s 243 -2.798778 9 C px
184 2.773023 7 C s 272 -2.774444 10 C px
217 -2.569066 8 C s 429 -2.540035 19 H s
214 2.171090 8 C px 157 -1.610464 6 C py
Vector 320 Occ=0.000000D+00 E= 3.376778D+00
MO Center= 4.1D-01, -5.7D-01, 4.1D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.872461 5 C s 213 -3.199556 8 C s
272 2.565222 10 C px 157 2.073753 6 C py
409 -1.864837 17 H s 39 -1.752101 2 C s
329 -1.759071 12 O s 242 -1.687595 9 C s
419 1.624770 18 H s 68 1.586391 3 O s
Vector 321 Occ=0.000000D+00 E= 3.406712D+00
MO Center= 1.2D+00, 2.9D-01, 2.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.374408 6 C s 242 -6.299029 9 C s
271 -5.384122 10 C s 128 -4.272723 5 C py
213 3.652702 8 C s 272 3.669874 10 C px
157 -3.100726 6 C py 358 -2.487379 13 O s
126 -2.346600 5 C s 419 -2.199683 18 H s
Vector 322 Occ=0.000000D+00 E= 3.410092D+00
MO Center= 5.4D-01, 6.3D-01, 2.0D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.168304 5 C s 155 -3.974736 6 C s
304 3.372662 11 C s 184 2.950463 7 C s
127 2.904987 5 C px 271 -2.899969 10 C s
190 2.339240 7 C py 273 -2.046845 10 C py
159 -1.977590 6 C s 188 -1.959925 7 C s
Vector 323 Occ=0.000000D+00 E= 3.427607D+00
MO Center= 6.3D-01, 3.4D-01, 1.5D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 4.379266 13 O s 329 -3.508184 12 O s
155 2.962779 6 C s 244 2.838506 9 C py
131 -2.225999 5 C px 242 2.218623 9 C s
243 -2.123840 9 C px 214 2.056421 8 C px
218 2.033878 8 C px 157 -1.988288 6 C py
Vector 324 Occ=0.000000D+00 E= 3.437738D+00
MO Center= 9.8D-01, 6.6D-01, 2.5D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 5.057375 10 C s 273 2.871221 10 C py
127 -2.166511 5 C px 217 1.867245 8 C s
126 -1.823395 5 C s 128 1.736723 5 C py
419 1.625062 18 H s 101 -1.599413 4 O s
161 -1.583829 6 C py 440 -1.587966 20 H s
Vector 325 Occ=0.000000D+00 E= 3.451852D+00
MO Center= 3.4D-01, -7.5D-02, 1.1D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.684042 7 C s 126 6.156221 5 C s
213 -6.131829 8 C s 300 4.176353 11 C s
159 -3.646243 6 C s 217 3.529642 8 C s
409 -3.494953 17 H s 358 3.407143 13 O s
140 -2.798091 5 C dxx 271 -2.746061 10 C s
Vector 326 Occ=0.000000D+00 E= 3.466229D+00
MO Center= 6.6D-01, -6.4D-02, 1.1D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -3.009665 9 C s 10 2.942820 1 C s
126 2.315952 5 C s 127 2.310342 5 C px
156 -2.187657 6 C px 213 2.081464 8 C s
271 -1.991558 10 C s 272 1.923407 10 C px
97 1.806776 4 O s 40 1.705633 2 C px
Vector 327 Occ=0.000000D+00 E= 3.468554D+00
MO Center= 9.4D-01, 1.9D-01, 1.4D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.272166 7 C s 68 2.374147 3 O s
213 -2.349574 8 C s 409 -2.225138 17 H s
217 2.210570 8 C s 300 1.899429 11 C s
160 -1.861678 6 C px 156 -1.847474 6 C px
186 -1.810555 7 C py 273 1.733821 10 C py
Vector 328 Occ=0.000000D+00 E= 3.485568D+00
MO Center= -2.3D+00, 8.5D-01, -8.8D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.939238 1 C s 126 -4.654530 5 C s
11 3.563074 1 C px 39 -3.541632 2 C s
68 3.070066 3 O s 40 2.846318 2 C px
271 2.495502 10 C s 156 2.341697 6 C px
7 1.847397 1 C px 35 -1.818635 2 C s
Vector 329 Occ=0.000000D+00 E= 3.502567D+00
MO Center= 2.5D-01, 5.8D-01, 1.3D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.132501 5 C s 242 -4.726934 9 C s
213 4.141101 8 C s 68 -3.022763 3 O s
272 2.526916 10 C px 227 -2.235853 8 C dxx
301 -2.083869 11 C px 419 -2.086662 18 H s
439 -1.955302 20 H s 315 -1.942121 11 C dxy
Vector 330 Occ=0.000000D+00 E= 3.506364D+00
MO Center= 3.6D-01, 7.0D-01, 1.6D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.465942 1 C s 155 3.335878 6 C s
39 -2.892971 2 C s 14 2.134125 1 C s
271 -1.909654 10 C s 11 1.795606 1 C px
128 -1.801971 5 C py 126 -1.740557 5 C s
156 -1.575689 6 C px 242 1.448816 9 C s
Vector 331 Occ=0.000000D+00 E= 3.538170D+00
MO Center= -6.1D-01, 4.1D-01, -1.2D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
273 3.316239 10 C py 358 2.853328 13 O s
127 -2.409217 5 C px 217 -2.130754 8 C s
155 -2.085238 6 C s 300 2.081259 11 C s
131 -1.919860 5 C px 160 1.749817 6 C px
159 1.609616 6 C s 213 1.568124 8 C s
Vector 332 Occ=0.000000D+00 E= 3.548136D+00
MO Center= 1.8D-01, 1.2D-01, 1.1D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.658060 7 C s 242 7.841620 9 C s
155 -7.375339 6 C s 213 -6.595932 8 C s
271 -4.919244 10 C s 304 4.884989 11 C s
300 4.449565 11 C s 272 -3.860778 10 C px
214 3.269580 8 C px 188 -3.228809 7 C s
Vector 333 Occ=0.000000D+00 E= 3.565129D+00
MO Center= -4.3D-01, 7.1D-01, 1.1D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 3.939459 10 C px 126 3.597188 5 C s
300 3.298795 11 C s 127 -3.172977 5 C px
217 3.040943 8 C s 101 -2.403710 4 O s
128 -2.211399 5 C py 155 2.147800 6 C s
242 -1.951897 9 C s 159 -1.800973 6 C s
Vector 334 Occ=0.000000D+00 E= 3.567031D+00
MO Center= 9.3D-01, 3.8D-01, 2.0D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.016824 4 O s 300 -3.812155 11 C s
184 -3.498419 7 C s 127 3.437779 5 C px
273 -3.431807 10 C py 14 3.250901 1 C s
10 2.351960 1 C s 272 -2.331782 10 C px
101 2.164142 4 O s 186 2.167954 7 C py
Vector 335 Occ=0.000000D+00 E= 3.586086D+00
MO Center= -3.6D-01, 4.8D-01, 2.5D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.845593 4 O s 68 -2.011533 3 O s
213 2.000434 8 C s 217 1.703002 8 C s
42 -1.648316 2 C pz 39 -1.607128 2 C s
300 1.554076 11 C s 273 1.539372 10 C py
379 -1.536392 14 H s 131 1.456420 5 C px
Vector 336 Occ=0.000000D+00 E= 3.592072D+00
MO Center= 1.1D+00, 7.1D-01, 2.2D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.679314 3 O s 97 -2.499971 4 O s
155 2.450565 6 C s 184 -2.346386 7 C s
242 -1.867893 9 C s 101 -1.648658 4 O s
126 1.601474 5 C s 272 1.557297 10 C px
301 -1.529777 11 C px 42 1.433181 2 C pz
Vector 337 Occ=0.000000D+00 E= 3.598598D+00
MO Center= -1.0D+00, 4.4D-01, 5.0D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 2.327133 8 C s 379 2.126989 14 H s
9 -1.776992 1 C pz 126 -1.762947 5 C s
271 -1.732139 10 C s 14 1.631735 1 C s
43 -1.538724 2 C s 184 -1.393683 7 C s
244 -1.387854 9 C py 389 -1.339473 15 H s
Vector 338 Occ=0.000000D+00 E= 3.612198D+00
MO Center= -4.0D-01, 4.1D-01, 9.5D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 4.466521 11 C s 271 -3.676604 10 C s
273 2.768469 10 C py 126 -2.236735 5 C s
43 1.648646 2 C s 170 1.606890 6 C dxy
14 -1.559833 1 C s 302 1.566949 11 C py
450 1.516334 21 H s 128 -1.494723 5 C py
Vector 339 Occ=0.000000D+00 E= 3.619549D+00
MO Center= -6.3D-01, 1.4D-01, 3.8D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.981577 5 C s 300 -3.683077 11 C s
273 -3.202413 10 C py 184 2.462550 7 C s
379 -2.194014 14 H s 43 -2.135889 2 C s
409 -2.084342 17 H s 14 1.866494 1 C s
329 1.756315 12 O s 301 -1.720053 11 C px
Vector 340 Occ=0.000000D+00 E= 3.634400D+00
MO Center= -1.7D+00, 5.2D-01, -1.8D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -4.331248 5 C s 97 4.241247 4 O s
399 3.008745 16 H s 213 2.890350 8 C s
272 -2.875050 10 C px 184 -2.344680 7 C s
358 1.955097 13 O s 8 -1.783285 1 C py
68 1.733341 3 O s 12 -1.700111 1 C py
Vector 341 Occ=0.000000D+00 E= 3.638573D+00
MO Center= 5.3D-01, 1.3D-01, 1.0D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 5.255044 9 C s 155 -4.773452 6 C s
300 -4.559674 11 C s 272 -3.692856 10 C px
273 -3.516638 10 C py 126 3.413475 5 C s
358 2.872430 13 O s 128 2.459438 5 C py
243 -2.311456 9 C px 302 -2.292906 11 C py
Vector 342 Occ=0.000000D+00 E= 3.650123D+00
MO Center= 4.5D-01, 4.0D-01, 1.2D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.586267 4 O s 126 3.471496 5 C s
358 -2.667340 13 O s 409 -2.466606 17 H s
151 2.433232 6 C s 155 -2.403008 6 C s
329 2.247226 12 O s 14 -2.217066 1 C s
419 2.012967 18 H s 172 1.937783 6 C dyy
Vector 343 Occ=0.000000D+00 E= 3.666493D+00
MO Center= -3.7D-01, 4.7D-01, 1.3D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 5.130230 8 C s 160 -3.558338 6 C px
126 3.345661 5 C s 213 3.109570 8 C s
170 -3.070915 6 C dxy 188 3.044467 7 C s
159 -3.004372 6 C s 184 -2.954618 7 C s
140 -2.357248 5 C dxx 190 2.356702 7 C py
Vector 344 Occ=0.000000D+00 E= 3.694618D+00
MO Center= 7.4D-01, 2.0D-01, 1.0D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 3.849392 10 C s 155 -2.678777 6 C s
68 -2.625957 3 O s 128 2.417811 5 C py
304 -1.995937 11 C s 217 -1.863956 8 C s
159 1.824604 6 C s 184 1.669033 7 C s
244 1.631857 9 C py 302 -1.637356 11 C py
Vector 345 Occ=0.000000D+00 E= 3.723359D+00
MO Center= 7.1D-01, -1.6D-01, 1.4D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -6.604536 7 C s 155 6.033967 6 C s
213 5.432929 8 C s 242 -4.173250 9 C s
273 3.902694 10 C py 126 -3.519474 5 C s
127 -3.379272 5 C px 217 3.192557 8 C s
271 3.143801 10 C s 244 -2.839329 9 C py
Vector 346 Occ=0.000000D+00 E= 3.728220D+00
MO Center= 7.3D-01, 5.2D-01, 2.3D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 10.693382 9 C s 126 10.502997 5 C s
213 -10.324482 8 C s 184 10.268045 7 C s
271 -9.179006 10 C s 155 -8.937671 6 C s
273 -6.715007 10 C py 127 4.972070 5 C px
186 -4.520277 7 C py 214 4.482242 8 C px
Vector 347 Occ=0.000000D+00 E= 3.766293D+00
MO Center= 7.6D-01, 7.3D-02, 1.6D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.615848 9 C s 271 -5.778307 10 C s
213 -3.513491 8 C s 272 -3.196250 10 C px
39 3.035474 2 C s 329 -2.754559 12 O s
300 2.664407 11 C s 199 2.538278 7 C dxy
358 2.358901 13 O s 409 -2.293537 17 H s
Vector 348 Occ=0.000000D+00 E= 3.777959D+00
MO Center= -2.7D-01, 6.7D-01, -1.7D-04, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.104828 2 C s 188 3.476682 7 C s
155 -3.001064 6 C s 217 2.540964 8 C s
160 -2.429415 6 C px 126 2.343373 5 C s
43 2.232234 2 C s 157 2.218533 6 C py
14 -2.174247 1 C s 127 2.127593 5 C px
Vector 349 Occ=0.000000D+00 E= 3.804385D+00
MO Center= 9.3D-01, 4.1D-01, 2.6D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.255438 4 O s 217 3.140449 8 C s
429 3.124311 19 H s 227 -2.989305 8 C dxx
242 2.749576 9 C s 439 -2.663371 20 H s
300 -2.417616 11 C s 213 -2.401659 8 C s
419 -2.356924 18 H s 358 2.320584 13 O s
Vector 350 Occ=0.000000D+00 E= 3.810104D+00
MO Center= -8.1D-01, 3.8D-01, 3.9D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.894795 6 C s 213 4.427583 8 C s
126 -4.265895 5 C s 242 -3.241322 9 C s
97 3.192799 4 O s 184 -3.004164 7 C s
14 -2.787306 1 C s 286 2.569471 10 C dxy
199 -2.550026 7 C dxy 304 2.513663 11 C s
Vector 351 Occ=0.000000D+00 E= 3.823366D+00
MO Center= -1.2D+00, 2.0D-02, -3.7D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 3.034809 8 C s 271 2.862341 10 C s
329 2.738912 12 O s 97 -2.582139 4 O s
300 -2.357745 11 C s 272 2.323850 10 C px
242 -2.263619 9 C s 155 2.216398 6 C s
14 2.111623 1 C s 302 2.091556 11 C py
Vector 352 Occ=0.000000D+00 E= 3.828899D+00
MO Center= 5.3D-01, 5.9D-01, 2.3D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 5.915784 5 C px 273 -5.135926 10 C py
271 -4.750363 10 C s 213 -4.466729 8 C s
300 -3.983920 11 C s 242 3.742454 9 C s
101 3.686394 4 O s 184 3.489821 7 C s
217 3.028131 8 C s 97 2.666591 4 O s
Vector 353 Occ=0.000000D+00 E= 3.846100D+00
MO Center= -1.4D-01, 4.6D-01, 5.6D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 12.564229 9 C s 184 12.317390 7 C s
213 -12.157944 8 C s 271 -12.195148 10 C s
155 -11.129487 6 C s 126 9.113777 5 C s
214 5.726638 8 C px 244 5.191827 9 C py
127 4.649625 5 C px 217 -4.645919 8 C s
Vector 354 Occ=0.000000D+00 E= 3.856380D+00
MO Center= 6.0D-01, 1.8D-01, 1.9D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
429 -4.883018 19 H s 227 4.459345 8 C dxx
199 -4.256920 7 C dxy 122 3.956725 5 C s
257 3.853082 9 C dxy 143 3.597468 5 C dyy
419 3.498607 18 H s 39 -3.161197 2 C s
286 3.121315 10 C dxy 439 3.002733 20 H s
Vector 355 Occ=0.000000D+00 E= 3.912715D+00
MO Center= -2.1D+00, 6.6D-01, -1.7D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.818791 5 C s 271 -6.027990 10 C s
97 -4.238936 4 O s 272 3.619410 10 C px
184 3.215389 7 C s 213 -3.130776 8 C s
155 -3.041156 6 C s 128 -2.440586 5 C py
358 -2.357537 13 O s 188 2.223357 7 C s
Vector 356 Occ=0.000000D+00 E= 3.940198D+00
MO Center= 3.1D-01, -9.5D-02, 2.1D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -15.513176 10 C s 126 14.265383 5 C s
155 -9.252588 6 C s 213 -8.943134 8 C s
184 8.645550 7 C s 242 8.048907 9 C s
273 -6.879906 10 C py 127 6.501463 5 C px
257 -4.630745 9 C dxy 170 4.595784 6 C dxy
Vector 357 Occ=0.000000D+00 E= 3.947952D+00
MO Center= -5.4D-01, -4.8D-01, 2.7D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.400052 5 C s 155 -6.306496 6 C s
271 -5.290328 10 C s 184 4.294499 7 C s
257 -3.454497 9 C dxy 213 -2.803322 8 C s
227 -2.650589 8 C dxx 43 -2.564719 2 C s
122 -2.561966 5 C s 429 2.541439 19 H s
Vector 358 Occ=0.000000D+00 E= 3.967372D+00
MO Center= 2.4D+00, 1.1D+00, 3.3D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 3.995037 10 C s 126 -3.283403 5 C s
155 2.265314 6 C s 242 -2.124530 9 C s
184 -1.831057 7 C s 213 1.804877 8 C s
257 1.288685 9 C dxy 199 -1.042898 7 C dxy
214 -1.043507 8 C px 157 -1.028042 6 C py
Vector 359 Occ=0.000000D+00 E= 3.978588D+00
MO Center= -2.1D+00, 3.4D-01, 1.0D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.257973 5 C s 271 -3.084502 10 C s
97 -2.261485 4 O s 242 1.980456 9 C s
14 1.880131 1 C s 243 -1.602978 9 C px
184 1.499575 7 C s 155 -1.490226 6 C s
213 -1.328984 8 C s 43 -1.197974 2 C s
Vector 360 Occ=0.000000D+00 E= 4.004097D+00
MO Center= 2.1D+00, 9.8D-01, 3.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 1.743457 9 C s 271 -1.392959 10 C s
272 -1.117755 10 C px 315 1.088875 11 C dxy
126 1.051771 5 C s 155 -0.949415 6 C s
184 0.880582 7 C s 301 0.820558 11 C px
285 0.772191 10 C dxx 362 0.764047 13 O s
Vector 361 Occ=0.000000D+00 E= 4.007664D+00
MO Center= 1.1D-01, -1.2D+00, -3.1D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.274809 9 C s 272 -4.314635 10 C px
155 -3.244136 6 C s 213 -3.238702 8 C s
271 -2.987658 10 C s 184 2.959087 7 C s
301 2.543977 11 C px 243 -2.404020 9 C px
329 -2.311560 12 O s 128 2.250506 5 C py
Vector 362 Occ=0.000000D+00 E= 4.018150D+00
MO Center= 7.5D-01, 9.8D-01, 3.4D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 1.274417 9 C s 272 -1.178603 10 C px
43 0.986803 2 C s 243 -0.949836 9 C px
273 0.950910 10 C py 128 0.925940 5 C py
271 -0.848771 10 C s 450 0.814553 21 H s
141 0.807266 5 C dxy 11 -0.788738 1 C px
Vector 363 Occ=0.000000D+00 E= 4.030437D+00
MO Center= -1.6D+00, 7.0D-01, -1.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.707579 5 C s 271 -3.424839 10 C s
14 -2.925044 1 C s 273 -2.233216 10 C py
184 1.982113 7 C s 155 -1.803188 6 C s
128 -1.792070 5 C py 11 1.728108 1 C px
242 1.729934 9 C s 127 1.698979 5 C px
Vector 364 Occ=0.000000D+00 E= 4.043954D+00
MO Center= 1.7D+00, 8.6D-01, 2.8D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.207015 1 C s 43 -1.580576 2 C s
217 1.389830 8 C s 242 -1.230545 9 C s
131 1.085362 5 C px 184 -1.075173 7 C s
160 -1.048978 6 C px 213 1.037940 8 C s
155 0.943291 6 C s 271 0.861587 10 C s
Vector 365 Occ=0.000000D+00 E= 4.052173D+00
MO Center= 4.1D-01, 1.9D-01, 1.6D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 4.410407 11 C s 273 4.374180 10 C py
126 -3.915448 5 C s 14 -3.581885 1 C s
128 3.371669 5 C py 43 3.242055 2 C s
170 -3.233030 6 C dxy 141 3.202613 5 C dxy
127 -2.541698 5 C px 285 -2.552607 10 C dxx
Vector 366 Occ=0.000000D+00 E= 4.095925D+00
MO Center= 9.4D-01, 1.4D-01, 1.6D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 9.395610 10 C s 242 -7.006779 9 C s
126 -6.940781 5 C s 213 6.422943 8 C s
227 -5.550265 8 C dxx 429 5.343497 19 H s
257 -3.533080 9 C dxy 439 -3.332434 20 H s
209 -3.315846 8 C s 259 2.908996 9 C dyy
Vector 367 Occ=0.000000D+00 E= 4.118849D+00
MO Center= -8.7D-01, 9.1D-01, 2.8D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.177840 7 C s 271 -4.846044 10 C s
419 4.103538 18 H s 14 3.793368 1 C s
213 -3.540413 8 C s 242 3.357877 9 C s
97 -3.220559 4 O s 201 -3.235495 7 C dyy
199 -3.152439 7 C dxy 180 -3.128830 7 C s
Vector 368 Occ=0.000000D+00 E= 4.125061D+00
MO Center= -2.8D+00, 6.8D-01, -1.7D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.882262 5 C s 419 -2.163415 18 H s
242 -2.135390 9 C s 199 2.103241 7 C dxy
272 2.105273 10 C px 450 -2.111770 21 H s
128 -1.975305 5 C py 273 -1.960632 10 C py
97 1.763302 4 O s 184 -1.764758 7 C s
Vector 369 Occ=0.000000D+00 E= 4.138048D+00
MO Center= -1.6D+00, 7.9D-01, -1.5D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -9.133219 10 C s 126 8.566809 5 C s
184 6.955982 7 C s 155 -6.258664 6 C s
213 -6.058023 8 C s 242 4.985312 9 C s
14 -2.865015 1 C s 188 2.805902 7 C s
127 2.752205 5 C px 419 2.655226 18 H s
Vector 370 Occ=0.000000D+00 E= 4.149649D+00
MO Center= 1.4D+00, 3.9D-01, 2.3D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.900563 7 C s 126 5.109814 5 C s
213 -4.656770 8 C s 257 -4.062437 9 C dxy
439 -3.689478 20 H s 180 -3.252317 7 C s
141 3.166023 5 C dxy 419 3.162343 18 H s
271 -3.102365 10 C s 286 -2.995067 10 C dxy
Vector 371 Occ=0.000000D+00 E= 4.155404D+00
MO Center= -2.4D+00, 4.7D-01, 1.6D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.265489 4 O s 242 -3.750982 9 C s
184 -3.236494 7 C s 155 2.468530 6 C s
419 -2.434594 18 H s 271 2.379029 10 C s
199 2.345101 7 C dxy 213 2.233555 8 C s
170 2.042056 6 C dxy 201 2.000242 7 C dyy
Vector 372 Occ=0.000000D+00 E= 4.172135D+00
MO Center= 1.7D+00, 8.0D-01, 3.3D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 5.284413 9 C s 409 5.020451 17 H s
213 -4.883808 8 C s 155 4.499936 6 C s
439 4.188445 20 H s 170 3.331589 6 C dxy
259 -3.279702 9 C dyy 209 3.093267 8 C s
127 -2.992693 5 C px 172 -2.916571 6 C dyy
Vector 373 Occ=0.000000D+00 E= 4.195205D+00
MO Center= 5.9D-01, 3.0D-01, 2.8D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 9.271209 6 C s 184 -7.984486 7 C s
213 6.916523 8 C s 242 -4.433718 9 C s
300 4.077046 11 C s 288 3.554937 10 C dyy
286 3.176597 10 C dxy 126 -2.986009 5 C s
214 -2.952197 8 C px 128 -2.797604 5 C py
Vector 374 Occ=0.000000D+00 E= 4.230110D+00
MO Center= 8.9D-01, 6.6D-01, 3.2D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 10.264150 6 C s 242 -9.491917 9 C s
184 -8.986369 7 C s 213 8.609966 8 C s
126 -6.624879 5 C s 151 -4.835766 6 C s
271 4.638962 10 C s 238 4.444648 9 C s
180 4.184140 7 C s 169 -3.720178 6 C dxx
Vector 375 Occ=0.000000D+00 E= 4.260637D+00
MO Center= 9.9D-02, -2.4D-01, 2.2D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 4.626329 8 C s 184 -3.953258 7 C s
217 -3.441703 8 C s 170 -3.407384 6 C dxy
199 -3.250732 7 C dxy 68 -2.957903 3 O s
159 2.768168 6 C s 271 -2.690947 10 C s
450 2.381454 21 H s 230 -2.202386 8 C dyy
Vector 376 Occ=0.000000D+00 E= 4.269777D+00
MO Center= 1.7D+00, 9.3D-01, 3.3D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.141865 5 C s 244 2.986961 9 C py
213 -2.933994 8 C s 184 -2.488602 7 C s
257 -2.422565 9 C dxy 215 2.187419 8 C py
273 -2.101026 10 C py 156 2.079735 6 C px
155 -1.995464 6 C s 170 -1.908850 6 C dxy
Vector 377 Occ=0.000000D+00 E= 4.274235D+00
MO Center= -2.0D+00, 5.9D-02, 2.4D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 2.769991 10 C s 242 -2.402503 9 C s
39 2.065115 2 C s 409 1.938715 17 H s
10 -1.761317 1 C s 68 -1.739244 3 O s
302 1.710103 11 C py 329 1.667576 12 O s
272 1.656567 10 C px 217 -1.641613 8 C s
Vector 378 Occ=0.000000D+00 E= 4.301521D+00
MO Center= 1.2D+00, 3.5D-01, 2.6D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 4.326870 10 C s 156 3.973153 6 C px
126 -3.595702 5 C s 185 3.512714 7 C px
155 3.301997 6 C s 217 2.801011 8 C s
184 -2.744593 7 C s 128 2.671056 5 C py
122 2.635956 5 C s 329 -2.497490 12 O s
Vector 379 Occ=0.000000D+00 E= 4.339745D+00
MO Center= 1.5D+00, 6.3D-01, 3.0D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 4.900291 8 C py 126 4.272220 5 C s
185 -4.030331 7 C px 243 3.937949 9 C px
300 -3.921625 11 C s 140 3.878497 5 C dxx
159 3.663837 6 C s 288 -3.592040 10 C dyy
217 -3.499138 8 C s 304 -3.482198 11 C s
Vector 380 Occ=0.000000D+00 E= 4.403977D+00
MO Center= 6.0D-01, -1.6D-02, 3.4D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 5.669147 5 C py 156 4.915311 6 C px
215 -4.751621 8 C py 185 4.612081 7 C px
213 4.490118 8 C s 242 -4.134486 9 C s
244 -3.860015 9 C py 272 -3.804904 10 C px
273 3.764576 10 C py 243 -3.365693 9 C px
Vector 381 Occ=0.000000D+00 E= 4.410832D+00
MO Center= -2.3D-01, -4.5D-01, 3.6D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 4.676567 10 C px 128 -3.686584 5 C py
185 -3.426138 7 C px 215 3.240312 8 C py
243 3.247424 9 C px 156 -3.134095 6 C px
409 -2.599713 17 H s 180 -2.247748 7 C s
126 -2.113899 5 C s 140 -2.044957 5 C dxx
Vector 382 Occ=0.000000D+00 E= 4.444503D+00
MO Center= 1.4D+00, 4.0D-01, 3.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.169135 5 C s 217 -5.999548 8 C s
429 -5.976229 19 H s 128 -5.910224 5 C py
272 5.555097 10 C px 227 5.419911 8 C dxx
439 4.482882 20 H s 159 4.379101 6 C s
257 3.786469 9 C dxy 243 3.419994 9 C px
Vector 383 Occ=0.000000D+00 E= 4.576622D+00
MO Center= 1.2D+00, -3.0D-01, 1.6D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
439 4.949397 20 H s 170 4.786046 6 C dxy
199 3.944188 7 C dxy 300 3.545910 11 C s
184 3.190510 7 C s 259 -2.990930 9 C dyy
419 -2.962487 18 H s 409 2.658742 17 H s
217 -2.621022 8 C s 242 -2.355291 9 C s
Vector 384 Occ=0.000000D+00 E= 4.628830D+00
MO Center= 1.4D+00, 4.9D-01, 3.0D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.806142 5 C s 271 -10.055069 10 C s
242 8.382115 9 C s 213 -7.651073 8 C s
143 -7.505622 5 C dyy 286 -7.197478 10 C dxy
155 -6.950386 6 C s 151 6.597816 6 C s
209 6.333951 8 C s 122 -6.112003 5 C s
Vector 385 Occ=0.000000D+00 E= 4.689996D+00
MO Center= -3.0D+00, 7.6D-01, -1.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.564721 1 C s 43 -4.718207 2 C s
39 2.073145 2 C s 6 1.864388 1 C s
44 1.716019 2 C px 36 1.623387 2 C px
10 -1.575456 1 C s 7 1.543926 1 C px
24 1.461230 1 C dxx 53 -1.435394 2 C dxx
Vector 386 Occ=0.000000D+00 E= 4.729638D+00
MO Center= 2.3D+00, 8.2D-01, 3.1D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -4.486379 10 C s 184 4.355956 7 C s
242 3.878915 9 C s 155 -2.902798 6 C s
286 -2.878858 10 C dxy 217 2.618262 8 C s
131 2.508054 5 C px 126 2.463380 5 C s
429 -2.427391 19 H s 300 -2.058365 11 C s
Vector 387 Occ=0.000000D+00 E= 4.787996D+00
MO Center= 1.2D+00, 7.2D-01, 3.6D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.449374 6 C s 242 -3.567155 9 C s
170 -3.214803 6 C dxy 409 -3.093209 17 H s
257 2.598689 9 C dxy 272 2.042731 10 C px
127 -1.953113 5 C px 439 1.947547 20 H s
126 1.764552 5 C s 160 -1.736006 6 C px
Vector 388 Occ=0.000000D+00 E= 4.996999D+00
MO Center= 1.4D+00, 1.6D-01, 2.4D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.220110 5 C s 101 -1.919408 4 O s
271 1.900738 10 C s 14 -1.878248 1 C s
122 -1.730221 5 C s 304 1.726864 11 C s
300 1.699279 11 C s 429 1.664590 19 H s
239 -1.650918 9 C px 277 1.643450 10 C py
Vector 389 Occ=0.000000D+00 E= 5.045616D+00
MO Center= -3.2D+00, 4.9D-01, -1.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 1.156427 5 C py 8 -0.956917 1 C py
272 -0.960644 10 C px 271 0.954327 10 C s
9 -0.857452 1 C pz 393 -0.858638 15 H py
389 -0.834714 15 H s 384 -0.751552 14 H pz
155 -0.737772 6 C s 390 0.683770 15 H s
Vector 390 Occ=0.000000D+00 E= 5.079616D+00
MO Center= -9.1D-01, -2.1D+00, 1.2D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
357 1.426156 13 O pz 353 -1.145416 13 O pz
217 1.067884 8 C s 361 -1.054575 13 O pz
126 -0.820607 5 C s 188 0.755477 7 C s
304 -0.697766 11 C s 14 -0.670859 1 C s
365 0.641573 13 O pz 273 0.620892 10 C py
Vector 391 Occ=0.000000D+00 E= 5.107747D+00
MO Center= -2.9D-01, 5.3D-01, -5.3D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.719929 2 C s 14 -1.536595 1 C s
286 -1.283504 10 C dxy 124 1.072301 5 C py
126 1.072035 5 C s 182 1.039745 7 C py
184 0.990469 7 C s 180 -0.930895 7 C s
228 -0.909641 8 C dxy 201 -0.894163 7 C dyy
Vector 392 Occ=0.000000D+00 E= 5.118073D+00
MO Center= -1.3D+00, 1.0D+00, -3.5D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.007376 1 C s 43 -1.972890 2 C s
126 -1.463943 5 C s 188 -1.227182 7 C s
131 -1.203876 5 C px 44 1.042522 2 C px
160 1.021253 6 C px 124 0.991475 5 C py
39 0.984420 2 C s 153 0.864435 6 C py
Vector 393 Occ=0.000000D+00 E= 5.121772D+00
MO Center= 2.8D-01, -1.6D+00, -3.5D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.611634 5 C s 217 1.576173 8 C s
304 -1.461047 11 C s 188 1.432024 7 C s
248 -1.291881 9 C py 160 -1.281444 6 C px
131 1.217845 5 C px 328 -1.188898 12 O pz
14 1.173502 1 C s 324 0.955364 12 O pz
Vector 394 Occ=0.000000D+00 E= 5.132411D+00
MO Center= 1.8D+00, 3.3D-01, 2.0D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 1.872330 6 C px 300 1.604471 11 C s
248 1.558956 9 C py 217 -1.530316 8 C s
188 -1.508098 7 C s 151 -1.475852 6 C s
155 1.402561 6 C s 180 1.352499 7 C s
304 1.295191 11 C s 170 1.285923 6 C dxy
Vector 395 Occ=0.000000D+00 E= 5.143327D+00
MO Center= -1.0D+00, 1.2D+00, -5.9D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.029311 4 O s 127 0.978956 5 C px
156 -0.912708 6 C px 209 -0.897868 8 C s
66 0.882649 3 O py 67 0.876814 3 O pz
184 0.859110 7 C s 101 0.831580 4 O s
155 -0.826679 6 C s 141 -0.816462 5 C dxy
Vector 396 Occ=0.000000D+00 E= 5.242706D+00
MO Center= 1.4D+00, 8.1D-01, 3.6D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 4.780969 8 C dxx 201 -4.053915 7 C dyy
257 3.736516 9 C dxy 429 -3.622370 19 H s
419 3.556535 18 H s 273 3.244365 10 C py
180 -2.839613 7 C s 209 2.828670 8 C s
170 -2.767577 6 C dxy 199 -2.614936 7 C dxy
Vector 397 Occ=0.000000D+00 E= 5.256893D+00
MO Center= 5.3D-01, 6.2D-01, 3.4D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 4.052185 5 C py 272 -3.902061 10 C px
199 3.300408 7 C dxy 155 -3.195742 6 C s
227 -2.990338 8 C dxx 170 2.534054 6 C dxy
101 2.518503 4 O s 429 2.486058 19 H s
188 2.330289 7 C s 259 2.240368 9 C dyy
Vector 398 Occ=0.000000D+00 E= 5.340155D+00
MO Center= -4.3D-01, 8.3D-01, -4.5D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.462243 1 C s 217 3.073214 8 C s
43 -2.798756 2 C s 101 2.808618 4 O s
40 -2.388766 2 C px 159 -2.241547 6 C s
39 -1.988166 2 C s 44 1.978841 2 C px
141 1.800681 5 C dxy 228 1.651046 8 C dxy
Vector 399 Occ=0.000000D+00 E= 5.371002D+00
MO Center= -2.1D-01, 4.7D-01, -2.9D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.397567 1 C s 128 -3.410937 5 C py
43 -2.796207 2 C s 272 2.749322 10 C px
155 2.173303 6 C s 44 1.873412 2 C px
141 -1.756353 5 C dxy 271 -1.722475 10 C s
157 -1.713122 6 C py 228 -1.674528 8 C dxy
Vector 400 Occ=0.000000D+00 E= 5.431527D+00
MO Center= 8.2D-01, -1.7D+00, -1.9D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 3.597135 10 C dxy 273 -2.848753 10 C py
141 -2.709480 5 C dxy 124 -2.153739 5 C py
302 -1.870774 11 C py 358 -1.774591 13 O s
288 -1.676630 10 C dyy 127 1.546032 5 C px
128 -1.528392 5 C py 301 -1.531423 11 C px
Vector 401 Occ=0.000000D+00 E= 5.641070D+00
MO Center= -1.3D+00, 5.3D-01, 1.7D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
273 3.375996 10 C py 271 3.008609 10 C s
217 2.556105 8 C s 140 -2.490586 5 C dxx
127 -2.366662 5 C px 170 -2.369525 6 C dxy
300 2.274322 11 C s 39 2.229394 2 C s
128 2.226567 5 C py 43 -1.954108 2 C s
Vector 402 Occ=0.000000D+00 E= 5.773755D+00
MO Center= -6.5D-01, -2.0D+00, 1.3D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 3.550301 10 C s 126 -2.987502 5 C s
272 -2.340356 10 C px 285 -2.283433 10 C dxx
300 -1.905320 11 C s 362 1.838479 13 O s
329 -1.739632 12 O s 128 1.710099 5 C py
302 -1.662855 11 C py 143 1.633951 5 C dyy
Vector 403 Occ=0.000000D+00 E= 5.953427D+00
MO Center= -9.8D-01, 3.9D-01, 2.8D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.677975 6 C s 271 4.499816 10 C s
127 -4.193289 5 C px 242 -3.773095 9 C s
184 -3.072621 7 C s 126 -2.958437 5 C s
272 2.871469 10 C px 273 2.390756 10 C py
170 -2.249862 6 C dxy 213 2.065408 8 C s
Vector 404 Occ=0.000000D+00 E= 6.132773D+00
MO Center= -3.1D-01, -2.1D+00, 1.8D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 3.458739 10 C dxy 155 2.620351 6 C s
242 -2.029911 9 C s 257 1.933660 9 C dxy
143 1.872836 5 C dyy 298 -1.739677 11 C py
128 -1.628156 5 C py 126 -1.599524 5 C s
184 -1.579317 7 C s 272 1.487013 10 C px
Vector 405 Occ=0.000000D+00 E= 6.327650D+00
MO Center= -1.6D+00, 1.5D+00, -8.5D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 2.325352 2 C s 155 -2.305371 6 C s
39 -1.984317 2 C s 38 -1.961586 2 C pz
37 1.881007 2 C py 67 -1.565346 3 O pz
66 1.544166 3 O py 126 1.492258 5 C s
184 1.416240 7 C s 57 -1.392529 2 C dyz
Vector 406 Occ=0.000000D+00 E= 6.469706D+00
MO Center= 4.6D-01, -2.6D+00, -2.5D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 2.711603 9 C s 315 2.477446 11 C dxy
297 -2.179212 11 C px 285 1.918124 10 C dxx
298 1.842506 11 C py 317 -1.826860 11 C dyy
238 -1.599008 9 C s 296 -1.605334 11 C s
327 1.572017 12 O py 329 1.490922 12 O s
Vector 407 Occ=0.000000D+00 E= 6.823800D+00
MO Center= 6.1D-01, -2.7D+00, -3.7D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.276952 5 C s 339 -1.279090 12 O dxz
341 -1.004463 12 O dyz 368 -0.772219 13 O dxz
272 0.737216 10 C px 273 -0.724223 10 C py
345 0.639848 12 O dxz 155 -0.569193 6 C s
347 0.511111 12 O dyz 301 -0.439878 11 C px
Vector 408 Occ=0.000000D+00 E= 6.836733D+00
MO Center= -1.5D+00, 1.6D+00, -1.0D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 -1.320248 6 C px 77 1.305575 3 O dxy
78 1.128531 3 O dxz 97 1.045463 4 O s
128 -0.931701 5 C py 184 0.764648 7 C s
83 -0.693577 3 O dxy 185 -0.650352 7 C px
143 -0.629416 5 C dyy 84 -0.604674 3 O dxz
Vector 409 Occ=0.000000D+00 E= 6.901725D+00
MO Center= -1.5D+00, 1.7D+00, -1.1D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 1.399820 5 C px 101 1.285897 4 O s
97 1.186566 4 O s 155 -1.073160 6 C s
273 -1.026250 10 C py 39 -1.001027 2 C s
80 0.914874 3 O dyz 184 0.894222 7 C s
271 -0.870437 10 C s 76 -0.832883 3 O dxx
Vector 410 Occ=0.000000D+00 E= 6.915206D+00
MO Center= -5.5D-01, -2.3D+00, 1.1D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
370 1.532177 13 O dyz 217 1.277842 8 C s
272 -1.248301 10 C px 97 1.164961 4 O s
128 1.153709 5 C py 155 -1.146385 6 C s
242 0.990512 9 C s 376 -0.936427 13 O dyz
160 -0.768129 6 C px 159 -0.692391 6 C s
Vector 411 Occ=0.000000D+00 E= 6.947579D+00
MO Center= 8.7D-01, -2.7D+00, -4.7D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.515951 5 C s 301 -1.283925 11 C px
273 -1.242187 10 C py 358 -1.209819 13 O s
338 1.101595 12 O dxy 315 1.059478 11 C dxy
127 1.011905 5 C px 329 0.999308 12 O s
362 -0.948169 13 O s 271 -0.846058 10 C s
Vector 412 Occ=0.000000D+00 E= 7.019432D+00
MO Center= -1.3D+00, 6.0D-01, -4.6D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 1.764690 5 C py 155 -1.480091 6 C s
272 -1.382206 10 C px 271 1.296426 10 C s
141 -1.011360 5 C dxy 242 0.935775 9 C s
170 -0.828082 6 C dxy 107 0.797614 4 O dxz
273 0.769062 10 C py 79 0.649070 3 O dyy
Vector 413 Occ=0.000000D+00 E= 7.027358D+00
MO Center= -6.6D-01, -1.7D+00, -1.1D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 1.331784 13 O dxz 155 1.139468 6 C s
374 -0.948273 13 O dxz 170 0.839015 6 C dxy
271 -0.809707 10 C s 128 -0.767122 5 C py
43 0.660703 2 C s 286 -0.627268 10 C dxy
339 -0.603544 12 O dxz 316 -0.545085 11 C dxz
Vector 414 Occ=0.000000D+00 E= 7.070192D+00
MO Center= -1.2D+00, 4.9D-01, 7.3D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.772856 4 O s 217 1.479676 8 C s
155 -1.326497 6 C s 109 1.318628 4 O dyz
122 -1.143522 5 C s 126 1.127379 5 C s
115 -0.996172 4 O dyz 140 -0.988227 5 C dxx
160 -0.850343 6 C px 143 -0.842121 5 C dyy
Vector 415 Occ=0.000000D+00 E= 7.122403D+00
MO Center= -7.5D-02, -1.5D+00, -2.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 1.062088 11 C dxy 126 0.868531 5 C s
341 -0.857234 12 O dyz 286 0.776763 10 C dxy
347 0.690626 12 O dyz 170 -0.650378 6 C dxy
339 0.653156 12 O dxz 43 -0.609486 2 C s
128 -0.562489 5 C py 345 -0.526648 12 O dxz
Vector 416 Occ=0.000000D+00 E= 7.132347D+00
MO Center= -5.6D-01, -7.0D-01, -2.5D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 1.203674 10 C dxy 170 -1.040164 6 C dxy
257 0.855198 9 C dxy 341 0.822964 12 O dyz
143 0.748819 5 C dyy 199 -0.678937 7 C dxy
107 0.652468 4 O dxz 409 -0.626173 17 H s
347 -0.617962 12 O dyz 140 -0.582039 5 C dxx
Vector 417 Occ=0.000000D+00 E= 7.198306D+00
MO Center= -1.1D+00, 5.9D-02, 1.8D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 1.267314 5 C dxy 286 1.232905 10 C dxy
107 -1.140551 4 O dxz 106 -1.019670 4 O dxy
113 0.982308 4 O dxz 257 0.944198 9 C dxy
97 0.914204 4 O s 112 0.903987 4 O dxy
155 0.822725 6 C s 315 0.813543 11 C dxy
Vector 418 Occ=0.000000D+00 E= 7.280957D+00
MO Center= -4.1D-01, -2.0D+00, -9.9D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 4.615808 13 O s 329 -3.024267 12 O s
301 2.989148 11 C px 272 -2.147800 10 C px
126 -2.090884 5 C s 333 -1.555524 12 O s
68 1.505107 3 O s 302 -1.484724 11 C py
362 1.419235 13 O s 242 1.405841 9 C s
Vector 419 Occ=0.000000D+00 E= 7.295636D+00
MO Center= -1.4D+00, 1.0D+00, -7.7D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.424223 3 O s 39 2.017731 2 C s
42 1.968232 2 C pz 101 -1.931883 4 O s
41 -1.868079 2 C py 56 -1.444772 2 C dyy
58 -1.351572 2 C dzz 300 1.309063 11 C s
69 -1.239114 3 O px 71 1.194508 3 O pz
Vector 420 Occ=0.000000D+00 E= 7.330003D+00
MO Center= 1.4D-01, -1.6D+00, -4.8D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.651778 3 O s 329 2.370134 12 O s
317 -2.179597 11 C dyy 286 1.948059 10 C dxy
97 1.759721 4 O s 242 1.629075 9 C s
271 -1.397614 10 C s 155 -1.295912 6 C s
330 -1.272973 12 O px 257 1.218882 9 C dxy
Vector 421 Occ=0.000000D+00 E= 7.367436D+00
MO Center= -7.3D-01, -1.1D-01, -5.7D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.024750 3 O s 97 2.756681 4 O s
53 -1.922486 2 C dxx 10 -1.681308 1 C s
358 1.662504 13 O s 39 1.324089 2 C s
35 -1.304180 2 C s 86 -1.146232 3 O dyz
71 1.131589 3 O pz 70 -1.100405 3 O py
Vector 422 Occ=0.000000D+00 E= 7.391161D+00
MO Center= -1.0D-01, -2.0D+00, -2.2D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 4.401114 13 O s 329 3.870516 12 O s
314 -2.541710 11 C dxx 126 2.422978 5 C s
68 -2.051429 3 O s 242 2.009191 9 C s
296 -1.917966 11 C s 317 -1.777772 11 C dyy
331 1.724862 12 O py 273 -1.677841 10 C py
Vector 423 Occ=0.000000D+00 E= 7.468917D+00
MO Center= -1.0D+00, -4.9D-01, 1.6D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.046302 5 C s 14 -2.049360 1 C s
97 1.989559 4 O s 271 -1.848605 10 C s
155 -1.737190 6 C s 43 1.689096 2 C s
329 1.652490 12 O s 213 -1.563368 8 C s
304 1.489992 11 C s 35 -1.324293 2 C s
Vector 424 Occ=0.000000D+00 E= 7.493816D+00
MO Center= -9.2D-01, -9.8D-01, 1.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 2.157046 12 O s 217 1.975465 8 C s
300 1.831904 11 C s 159 -1.784144 6 C s
141 1.746428 5 C dxy 43 -1.698324 2 C s
126 1.653383 5 C s 14 1.556493 1 C s
304 1.478477 11 C s 314 -1.470259 11 C dxx
Vector 425 Occ=0.000000D+00 E= 7.582107D+00
MO Center= -1.0D+00, -5.8D-01, 2.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.936606 4 O s 155 -2.534684 6 C s
127 2.469696 5 C px 98 2.335723 4 O px
122 -1.986368 5 C s 242 1.593671 9 C s
271 -1.567979 10 C s 272 -1.431984 10 C px
140 -1.282142 5 C dxx 143 -1.261884 5 C dyy
Vector 426 Occ=0.000000D+00 E= 7.651495D+00
MO Center= -9.0D-01, -1.2D+00, 2.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
273 -2.380077 10 C py 97 2.251180 4 O s
127 2.070008 5 C px 358 2.018789 13 O s
98 1.871413 4 O px 449 -1.875305 21 H s
126 1.740670 5 C s 140 -1.715083 5 C dxx
122 -1.596725 5 C s 373 -1.424320 13 O dxy
Vector 427 Occ=0.000000D+00 E= 8.613512D+00
MO Center= 1.8D+00, 7.1D-01, 3.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 3.549064 8 C s 126 3.448444 5 C s
180 3.326107 7 C s 238 3.066186 9 C s
151 3.037254 6 C s 14 2.800342 1 C s
184 2.591762 7 C s 43 -2.474443 2 C s
267 2.476517 10 C s 242 2.094043 9 C s
Vector 428 Occ=0.000000D+00 E= 8.742689D+00
MO Center= 1.5D+00, 4.5D-01, 2.9D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 -3.754108 9 C s 151 3.696044 6 C s
267 -3.585677 10 C s 180 3.038329 7 C s
271 -2.690344 10 C s 184 2.629190 7 C s
155 2.462820 6 C s 242 -2.265881 9 C s
284 1.683643 10 C dzz 255 1.656363 9 C dzz
Vector 429 Occ=0.000000D+00 E= 8.752127D+00
MO Center= 1.2D+00, 5.1D-01, 3.2D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.102399 5 C s 122 3.651638 5 C s
209 -3.524879 8 C s 213 -3.091178 8 C s
267 2.986351 10 C s 151 2.460991 6 C s
140 -2.432741 5 C dxx 134 -2.036692 5 C dxx
139 -2.044028 5 C dzz 137 -2.007476 5 C dyy
Vector 430 Occ=0.000000D+00 E= 8.823829D+00
MO Center= -3.1D+00, 8.4D-01, -2.1D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.128319 1 C s 6 5.982274 1 C s
39 4.126043 2 C s 14 3.531549 1 C s
43 -3.344691 2 C s 18 -2.829687 1 C dxx
21 -2.827989 1 C dyy 23 -2.826239 1 C dzz
35 2.687574 2 C s 27 -2.188950 1 C dyy
Vector 431 Occ=0.000000D+00 E= 8.898091D+00
MO Center= -1.3D+00, 4.3D-03, -2.8D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.888975 2 C s 10 -4.673493 1 C s
300 -4.260050 11 C s 35 3.885664 2 C s
296 -3.339380 11 C s 50 -2.237126 2 C dyy
52 -2.239952 2 C dzz 56 -2.230745 2 C dyy
58 -2.237672 2 C dzz 47 -2.183362 2 C dxx
Vector 432 Occ=0.000000D+00 E= 8.905882D+00
MO Center= -5.1D-01, -8.5D-01, -1.8D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 6.619450 11 C s 39 5.882552 2 C s
296 4.425655 11 C s 10 -3.542906 1 C s
35 2.687998 2 C s 304 2.625701 11 C s
308 -2.401223 11 C dxx 311 -2.404147 11 C dyy
313 -2.393565 11 C dzz 314 -2.383494 11 C dxx
Vector 433 Occ=0.000000D+00 E= 8.977146D+00
MO Center= 1.5D+00, 6.9D-01, 3.4D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.810872 7 C s 271 5.351754 10 C s
155 -4.583420 6 C s 242 -4.190158 9 C s
188 -3.533152 7 C s 304 3.467597 11 C s
180 3.337310 7 C s 151 -2.717455 6 C s
267 2.677772 10 C s 300 -2.600357 11 C s
Vector 434 Occ=0.000000D+00 E= 8.994666D+00
MO Center= 1.6D+00, 4.9D-01, 2.9D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.118843 5 C s 213 5.634008 8 C s
155 -4.407705 6 C s 217 -4.319723 8 C s
159 3.646085 6 C s 242 -3.364145 9 C s
209 3.274069 8 C s 271 -2.671016 10 C s
122 2.525985 5 C s 140 -2.362020 5 C dxx
Vector 435 Occ=0.000000D+00 E= 9.105414D+00
MO Center= 1.5D+00, 3.7D-01, 2.8D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.149610 5 C s 271 -8.152938 10 C s
242 7.000215 9 C s 155 -6.599557 6 C s
213 -6.257174 8 C s 184 6.010079 7 C s
300 2.932383 11 C s 238 2.343701 9 C s
209 -2.150217 8 C s 217 2.073305 8 C s
Vector 436 Occ=0.000000D+00 E= 1.773368D+01
MO Center= -1.3D-01, -2.4D+00, -1.6D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
354 5.832000 13 O s 325 4.985592 12 O s
358 4.325810 13 O s 329 3.918848 12 O s
217 2.900211 8 C s 366 -2.476239 13 O dxx
369 -2.478581 13 O dyy 371 -2.487711 13 O dzz
337 -2.109360 12 O dxx 340 -2.114233 12 O dyy
Vector 437 Occ=0.000000D+00 E= 1.785662D+01
MO Center= -1.5D+00, 1.6D+00, -1.0D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 7.189837 3 O s 68 6.790547 3 O s
76 -3.145713 3 O dxx 79 -3.150637 3 O dyy
81 -3.151029 3 O dzz 217 -2.713776 8 C s
82 -2.697191 3 O dxx 85 -2.651124 3 O dyy
87 -2.647667 3 O dzz 72 -2.430774 3 O s
Vector 438 Occ=0.000000D+00 E= 1.798240D+01
MO Center= 9.9D-02, -2.3D+00, -2.0D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 6.099557 12 O s 325 5.422717 12 O s
358 -4.885015 13 O s 354 -4.361489 13 O s
126 2.855247 5 C s 337 -2.423895 12 O dxx
340 -2.432210 12 O dyy 342 -2.428846 12 O dzz
97 2.374028 4 O s 93 2.187867 4 O s
Vector 439 Occ=0.000000D+00 E= 1.801761D+01
MO Center= -1.1D+00, 7.6D-02, 3.3D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.566552 4 O s 93 6.754946 4 O s
108 -3.086412 4 O dyy 105 -3.063817 4 O dxx
110 -3.077818 4 O dzz 111 -2.890600 4 O dxx
116 -2.800583 4 O dzz 114 -2.785140 4 O dyy
127 2.384789 5 C px 68 -2.334611 3 O s
Vector 440 Occ=0.000000D+00 E= 3.482789D+01
MO Center= 1.8D+00, 6.3D-01, 3.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.073950 5 C s 242 3.275895 9 C s
14 3.242962 1 C s 209 3.228819 8 C s
184 3.161977 7 C s 151 2.859487 6 C s
238 2.711019 9 C s 180 2.689492 7 C s
43 -2.540637 2 C s 267 2.167425 10 C s
Vector 441 Occ=0.000000D+00 E= 3.535156D+01
MO Center= -3.1D+00, 8.0D-01, -1.6D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.641574 1 C s 6 5.632031 1 C s
14 4.438596 1 C s 43 -4.214792 2 C s
2 -4.153271 1 C s 39 3.956811 2 C s
18 -2.542319 1 C dxx 21 -2.531279 1 C dyy
23 -2.529537 1 C dzz 24 -2.486020 1 C dxx
Vector 442 Occ=0.000000D+00 E= 3.582715D+01
MO Center= 1.5D+00, 8.8D-02, 2.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 7.038043 11 C s 184 -5.772895 7 C s
242 4.312446 9 C s 271 -4.260620 10 C s
180 -3.986791 7 C s 176 3.111276 7 C s
296 2.828191 11 C s 292 -2.716178 11 C s
43 2.701449 2 C s 14 -2.553559 1 C s
Vector 443 Occ=0.000000D+00 E= 3.588822D+01
MO Center= -2.0D+00, 1.0D+00, -3.1D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.629310 2 C s 10 -5.921613 1 C s
35 4.227981 2 C s 31 -4.171730 2 C s
53 -3.370895 2 C dxx 56 -3.307934 2 C dyy
58 -3.244870 2 C dzz 50 -2.564605 2 C dyy
52 -2.567264 2 C dzz 47 -2.530420 2 C dxx
Vector 444 Occ=0.000000D+00 E= 3.596679D+01
MO Center= 1.7D+00, 9.7D-01, 3.8D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.146767 6 C s 213 -5.371233 8 C s
217 4.759307 8 C s 242 4.528052 9 C s
151 3.604182 6 C s 209 -3.259159 8 C s
147 -3.131460 6 C s 160 -2.789971 6 C px
172 -2.722850 6 C dyy 205 2.683731 8 C s
Vector 445 Occ=0.000000D+00 E= 3.614899D+01
MO Center= 1.3D+00, -4.7D-01, 1.1D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.745791 8 C s 304 -5.346299 11 C s
188 4.808607 7 C s 184 -4.114431 7 C s
267 -3.960499 10 C s 271 -3.892564 10 C s
300 -3.716270 11 C s 296 -3.543597 11 C s
209 3.160972 8 C s 159 3.039703 6 C s
Vector 446 Occ=0.000000D+00 E= 3.630524D+01
MO Center= 1.2D+00, -4.8D-01, 1.2D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 5.027588 10 C s 300 -4.649391 11 C s
238 4.518424 9 C s 126 -4.179963 5 C s
151 -3.425232 6 C s 234 -2.798324 9 C s
285 -2.382149 10 C dxx 127 -2.306162 5 C px
292 2.282193 11 C s 217 2.258328 8 C s
Vector 447 Occ=0.000000D+00 E= 3.639440D+01
MO Center= 7.2D-01, 2.6D-01, 2.7D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.876811 5 C s 122 3.711326 5 C s
242 -3.265788 9 C s 267 3.193497 10 C s
180 -3.105808 7 C s 118 -3.085268 5 C s
140 -2.996884 5 C dxx 217 -2.764547 8 C s
184 -2.608090 7 C s 300 -2.595639 11 C s
Vector 448 Occ=0.000000D+00 E= 3.686575D+01
MO Center= 9.4D-01, 4.0D-01, 3.0D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.012687 5 C s 271 -5.757975 10 C s
155 -4.450459 6 C s 122 4.084842 5 C s
242 3.931491 9 C s 300 3.630845 11 C s
118 -3.064996 5 C s 151 -2.975284 6 C s
209 -2.978576 8 C s 238 2.961276 9 C s
Vector 449 Occ=0.000000D+00 E= 6.723055D+01
MO Center= 1.2D-01, -2.4D+00, -2.9D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 4.687686 12 O s 325 3.917711 12 O s
354 3.381977 13 O s 358 3.276794 13 O s
321 -3.191063 12 O s 217 2.863931 8 C s
350 -2.701193 13 O s 159 -2.086780 6 C s
320 1.997302 12 O s 343 -1.827767 12 O dxx
Vector 450 Occ=0.000000D+00 E= 6.768450D+01
MO Center= -1.5D+00, 1.5D+00, -1.1D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.237750 3 O s 64 4.982082 3 O s
60 -4.202301 3 O s 217 -2.670771 8 C s
59 2.613739 3 O s 82 -2.520611 3 O dxx
85 -2.484597 3 O dyy 87 -2.483938 3 O dzz
72 -2.462852 3 O s 76 -2.288330 3 O dxx
Vector 451 Occ=0.000000D+00 E= 6.810863D+01
MO Center= -4.8D-02, -2.6D+00, -1.5D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 -6.046314 13 O s 329 5.913271 12 O s
354 -3.810492 13 O s 325 3.335202 12 O s
350 3.282792 13 O s 321 -2.916411 12 O s
126 2.703980 5 C s 272 2.288825 10 C px
377 2.061841 13 O dzz 349 -2.030916 13 O s
Vector 452 Occ=0.000000D+00 E= 6.898123D+01
MO Center= -1.2D+00, 3.4D-01, 4.7D-01, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.806093 4 O s 93 5.083329 4 O s
89 -4.476746 4 O s 127 3.172790 5 C px
217 -3.144607 8 C s 111 -3.052394 4 O dxx
116 -2.951418 4 O dzz 114 -2.922100 4 O dyy
88 2.742766 4 O s 108 -2.496338 4 O dyy
center of mass
--------------
x = 0.03123752 y = -0.04802945 z = -0.00640407
moments of inertia (a.u.)
------------------
1822.197424533190 269.360932577657 -217.267649977551
269.360932577657 2323.708448535707 -36.632969276264
-217.267649977551 -36.632969276264 3827.221325555190
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -47.000000 -47.000000 94.000000
1 1 0 0 -0.655311 -0.240455 -0.240455 -0.174401
1 0 1 0 1.575112 0.517034 0.517034 0.541045
1 0 0 1 0.851568 -0.072428 -0.072428 0.996425
2 2 0 0 -42.574322 -630.226498 -630.226498 1217.878673
2 1 1 0 3.120609 68.623181 68.623181 -134.125753
2 1 0 1 -0.348475 -57.286745 -57.286745 114.225015
2 0 2 0 -65.482159 -467.935292 -467.935292 870.388425
2 0 1 1 1.773617 -11.299978 -11.299978 24.373572
2 0 0 2 -58.100857 -71.423542 -71.423542 84.746227
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 21
No. of electrons : 94
Alpha electrons : 47
Beta electrons : 47
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: 457
number of shells: 191
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-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.
--- ---------- --------- --------- ---------
C 0.70 49 20.0 434
O 0.60 49 18.0 434
H 0.35 45 21.0 434
Grid pruning is: on
Number of quadrature shells: 997
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=pbe0 formula=C9H8O4 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -6.545588 1.432911 -0.285064 0.000017 0.000087 -0.000045
2 C -3.832670 2.061525 -0.739266 0.000062 -0.000020 -0.000083
3 O -3.013229 3.524471 -2.237450 -0.000044 0.000006 0.000051
4 O -2.319625 0.657253 0.859997 -0.000066 0.000077 0.000097
5 C 0.298514 0.881863 0.671903 0.000075 -0.000068 0.000016
6 C 1.423242 3.208475 1.067109 0.000006 0.000029 -0.000002
7 C 4.029705 3.407167 0.984665 -0.000013 0.000009 -0.000005
8 C 5.500386 1.286403 0.510004 -0.000008 -0.000030 0.000010
9 C 4.350933 -1.025325 0.126494 0.000066 0.000036 0.000043
10 C 1.729318 -1.281723 0.205809 -0.000050 0.000001 -0.000008
11 C 0.715870 -3.899687 -0.210886 0.000056 -0.000010 -0.000065
12 O 2.043513 -5.595624 -0.915106 -0.000006 0.000020 -0.000029
13 O -1.735467 -4.301611 0.271407 -0.000039 -0.000015 0.000077
14 H -6.993904 1.586514 1.719410 -0.000016 -0.000054 0.000005
15 H -6.907569 -0.516349 -0.857088 -0.000006 -0.000022 0.000037
16 H -7.726467 2.698370 -1.386361 0.000007 -0.000017 -0.000020
17 H 0.255114 4.846561 1.416529 -0.000002 -0.000009 -0.000033
18 H 4.909623 5.228501 1.291496 -0.000006 -0.000012 0.000004
19 H 7.538633 1.438813 0.444377 -0.000008 0.000004 0.000010
20 H 5.441484 -2.713551 -0.248530 -0.000020 -0.000019 -0.000021
21 H -2.511117 -2.733383 0.801200 -0.000002 0.000005 -0.000041
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.07 | 101.57 |
----------------------------------------
| WALL | 0.07 | 101.76 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 8 -648.17880763 -6.3D-07 0.00005 0.00001 0.00377 0.01308 6249.2
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 1.49312 -0.00000
2 Stretch 1 14 1.08996 0.00001
3 Stretch 1 15 1.09193 0.00001
4 Stretch 1 16 1.08562 -0.00000
5 Stretch 2 3 1.18991 -0.00005
6 Stretch 2 4 1.38184 0.00001
7 Stretch 4 5 1.39411 0.00005
8 Stretch 5 6 1.38340 -0.00000
9 Stretch 5 10 1.39462 -0.00001
10 Stretch 6 7 1.38397 -0.00001
11 Stretch 6 17 1.08060 -0.00001
12 Stretch 7 8 1.38861 0.00001
13 Stretch 7 18 1.08264 -0.00001
14 Stretch 8 9 1.38118 -0.00002
15 Stretch 8 19 1.08216 -0.00001
16 Stretch 9 10 1.39455 0.00002
17 Stretch 9 20 1.08191 0.00001
18 Stretch 10 11 1.50182 0.00000
19 Stretch 11 12 1.19912 -0.00001
20 Stretch 11 13 1.33906 0.00005
21 Stretch 13 21 0.96735 -0.00001
22 Bend 1 2 3 127.05510 -0.00001
23 Bend 1 2 4 109.79833 -0.00001
24 Bend 2 1 14 110.44545 0.00002
25 Bend 2 1 15 109.54219 0.00000
26 Bend 2 1 16 109.24481 -0.00000
27 Bend 2 4 5 119.09450 -0.00001
28 Bend 3 2 4 123.14548 0.00002
29 Bend 4 5 6 119.51455 -0.00001
30 Bend 4 5 10 118.82756 0.00000
31 Bend 5 6 7 119.44705 -0.00000
32 Bend 5 6 17 119.58256 -0.00000
33 Bend 5 10 9 117.74486 -0.00001
34 Bend 5 10 11 126.11406 0.00001
35 Bend 6 5 10 121.58682 0.00000
36 Bend 6 7 8 120.18919 0.00000
37 Bend 6 7 18 119.44183 -0.00000
38 Bend 7 6 17 120.96744 0.00001
39 Bend 7 8 9 119.70749 0.00000
40 Bend 7 8 19 120.27677 -0.00000
41 Bend 8 7 18 120.36895 -0.00000
42 Bend 8 9 10 121.32245 -0.00000
43 Bend 8 9 20 121.56040 0.00002
44 Bend 9 8 19 120.01558 0.00000
45 Bend 9 10 11 116.14014 -0.00001
46 Bend 10 9 20 117.11714 -0.00001
47 Bend 10 11 12 121.78950 -0.00000
48 Bend 10 11 13 117.67554 -0.00001
49 Bend 11 13 21 109.27009 -0.00000
50 Bend 12 11 13 120.52633 0.00001
51 Bend 14 1 15 107.58038 -0.00003
52 Bend 14 1 16 110.55659 0.00001
53 Bend 15 1 16 109.44557 -0.00000
54 Torsion 1 2 4 5 177.38271 -0.00004
55 Torsion 2 4 5 6 60.34173 0.00001
56 Torsion 2 4 5 10 -122.67447 0.00002
57 Torsion 3 2 1 14 -128.81397 -0.00001
58 Torsion 3 2 1 15 112.86716 0.00001
59 Torsion 3 2 1 16 -7.00634 0.00001
60 Torsion 3 2 4 5 -2.26143 -0.00004
61 Torsion 4 2 1 14 51.55938 -0.00001
62 Torsion 4 2 1 15 -66.75948 0.00001
63 Torsion 4 2 1 16 173.36701 0.00001
64 Torsion 4 5 6 7 177.29989 0.00000
65 Torsion 4 5 6 17 -3.31890 -0.00000
66 Torsion 4 5 10 9 -177.48433 -0.00000
67 Torsion 4 5 10 11 2.14803 0.00000
68 Torsion 5 6 7 8 -0.02732 0.00000
69 Torsion 5 6 7 18 179.91886 0.00000
70 Torsion 5 10 9 8 0.36878 -0.00000
71 Torsion 5 10 9 20 -179.61076 0.00000
72 Torsion 5 10 11 12 170.37073 -0.00001
73 Torsion 5 10 11 13 -10.69318 -0.00001
74 Torsion 6 5 10 9 -0.56568 0.00001
75 Torsion 6 5 10 11 179.06668 0.00002
76 Torsion 6 7 8 9 -0.16345 0.00001
77 Torsion 6 7 8 19 179.98132 -0.00000
78 Torsion 7 6 5 10 0.40196 -0.00001
79 Torsion 7 8 9 10 -0.01325 -0.00001
80 Torsion 7 8 9 20 179.96537 -0.00001
81 Torsion 8 7 6 17 -179.39974 0.00001
82 Torsion 8 9 10 11 -179.30039 -0.00001
83 Torsion 9 8 7 18 179.89087 0.00001
84 Torsion 9 10 11 12 -9.99171 -0.00001
85 Torsion 9 10 11 13 168.94438 -0.00001
86 Torsion 10 5 6 17 179.78317 -0.00002
87 Torsion 10 9 8 19 179.84237 0.00000
88 Torsion 10 11 13 21 1.53250 0.00002
89 Torsion 11 10 9 20 0.72008 -0.00000
90 Torsion 12 11 13 21 -179.51732 0.00001
91 Torsion 17 6 7 18 0.54645 0.00001
92 Torsion 18 7 8 19 0.03563 0.00000
93 Torsion 19 8 9 20 -0.17901 -0.00001
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=pbe0 formula=C9H8O4 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 : 21
No. of electrons : 94
Alpha electrons : 47
Beta electrons : 47
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: 457
number of shells: 191
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-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.
--- ---------- --------- --------- ---------
C 0.70 49 20.0 434
O 0.60 49 18.0 434
H 0.35 45 21.0 434
Grid pruning is: on
Number of quadrature shells: 997
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 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.63255E-07
Largest S eigenvalue : 7.81734E-06
!! The overlap matrix has 5 vectors deemed linearly dependent with
eigenvalues:
4.63D-07 1.33D-06 3.51D-06 5.66D-06 7.82D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe0 formula=C9H8O4 charge=0 mult=1
Time after variat. SCF: 6256.3
Time prior to 1st pass: 6256.4
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.08 62083302
Stack Space remaining (MW): 62.26 62256188
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -648.1788016434 -1.43D+03 1.90D-05 3.57D-05 6317.0
d= 0,ls=0.0,diis 2 -648.1788081193 -6.48D-06 2.79D-06 7.75D-07 6377.8
d= 0,ls=0.0,diis 3 -648.1788081815 -6.22D-08 1.46D-06 7.31D-07 6437.0
Total DFT energy = -648.178808181519
One electron energy = -2430.718623970245
Coulomb energy = 1088.149748298312
Exchange-Corr. energy = -85.539928965149
Nuclear repulsion energy = 779.929996455564
Numeric. integr. density = 93.999994719583
Total iterative time = 180.6s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.930193D+01
MO Center= -1.2D+00, 3.5D-01, 4.5D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.552835 4 O s 89 0.464187 4 O s
97 0.040657 4 O s
Vector 2 Occ=2.000000D+00 E=-1.925377D+01
MO Center= -9.2D-01, -2.3D+00, 1.4D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
349 0.552776 13 O s 350 0.464451 13 O s
358 0.031767 13 O s
Vector 3 Occ=2.000000D+00 E=-1.923246D+01
MO Center= -1.6D+00, 1.9D+00, -1.2D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.552749 3 O s 60 0.464518 3 O s
68 0.034365 3 O s
Vector 4 Occ=2.000000D+00 E=-1.919327D+01
MO Center= 1.1D+00, -3.0D+00, -4.8D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
320 0.552751 12 O s 321 0.464529 12 O s
329 0.034681 12 O s
Vector 5 Occ=2.000000D+00 E=-1.039238D+01
MO Center= -2.0D+00, 1.1D+00, -3.9D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565175 2 C s 31 0.455138 2 C s
39 0.078502 2 C s
Vector 6 Occ=2.000000D+00 E=-1.036351D+01
MO Center= 3.8D-01, -2.1D+00, -1.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
291 0.565209 11 C s 292 0.455026 11 C s
300 0.054848 11 C s 296 0.026047 11 C s
Vector 7 Occ=2.000000D+00 E=-1.032512D+01
MO Center= 1.6D-01, 4.7D-01, 3.6D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.565221 5 C s 118 0.454649 5 C s
126 0.047147 5 C s 122 0.029978 5 C s
Vector 8 Occ=2.000000D+00 E=-1.026778D+01
MO Center= 9.2D-01, -6.8D-01, 1.1D-01, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 0.565025 10 C s 263 0.454574 10 C s
271 0.036951 10 C s 267 0.032205 10 C s
Vector 9 Occ=2.000000D+00 E=-1.026010D+01
MO Center= -3.5D+00, 7.6D-01, -1.5D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565091 1 C s 2 0.455008 1 C s
10 0.055585 1 C s 14 0.031758 1 C s
6 0.027887 1 C s 43 -0.027587 2 C s
Vector 10 Occ=2.000000D+00 E=-1.025741D+01
MO Center= 2.1D+00, 1.8D+00, 5.2D-01, r^2= 8.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.556500 7 C s 176 0.447964 7 C s
146 0.095673 6 C s 147 0.077047 6 C s
184 0.041142 7 C s 180 0.031073 7 C s
Vector 11 Occ=2.000000D+00 E=-1.025544D+01
MO Center= 7.9D-01, 1.7D+00, 5.6D-01, r^2= 8.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.556921 6 C s 147 0.448173 6 C s
175 -0.095653 7 C s 176 -0.076950 7 C s
151 0.034012 6 C s 155 0.033464 6 C s
Vector 12 Occ=2.000000D+00 E=-1.025218D+01
MO Center= 2.3D+00, -5.3D-01, 7.0D-02, r^2= 5.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 0.561539 9 C s 234 0.451915 9 C s
204 0.062133 8 C s 205 0.050077 8 C s
238 0.033225 9 C s 242 0.031475 9 C s
Vector 13 Occ=2.000000D+00 E=-1.024911D+01
MO Center= 2.9D+00, 6.7D-01, 2.7D-01, r^2= 5.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 0.561233 8 C s 205 0.451729 8 C s
233 -0.062352 9 C s 234 -0.050110 9 C s
213 0.039442 8 C s 209 0.032710 8 C s
Vector 14 Occ=2.000000D+00 E=-1.182921D+00
MO Center= -1.3D+00, 7.2D-01, -3.3D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.418179 4 O s 97 0.255075 4 O s
64 0.230528 3 O s 35 0.197018 2 C s
68 0.147583 3 O s 89 -0.139972 4 O s
122 0.093182 5 C s 88 -0.090649 4 O s
31 -0.086180 2 C s 39 0.085160 2 C s
Vector 15 Occ=2.000000D+00 E=-1.141427D+00
MO Center= -2.7D-01, -2.1D+00, -4.9D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
354 0.407361 13 O s 325 0.242275 12 O s
358 0.241784 13 O s 296 0.221871 11 C s
350 -0.136634 13 O s 329 0.128315 12 O s
292 -0.095565 11 C s 349 -0.088590 13 O s
321 -0.082318 12 O s 64 -0.081350 3 O s
Vector 16 Occ=2.000000D+00 E=-1.097958D+00
MO Center= -1.5D+00, 1.2D+00, -5.5D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.415942 3 O s 93 -0.298269 4 O s
68 0.248417 3 O s 97 -0.197667 4 O s
60 -0.142021 3 O s 35 0.125858 2 C s
89 0.099542 4 O s 38 -0.092576 2 C pz
59 -0.092229 3 O s 37 0.088303 2 C py
Vector 17 Occ=2.000000D+00 E=-1.055888D+00
MO Center= 3.2D-01, -2.5D+00, -2.0D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 0.408931 12 O s 354 -0.315354 13 O s
329 0.281811 12 O s 358 -0.193838 13 O s
321 -0.140409 12 O s 297 0.112195 11 C px
350 0.105535 13 O s 296 0.098401 11 C s
320 -0.091094 12 O s 293 0.089537 11 C px
Vector 18 Occ=2.000000D+00 E=-9.176412D-01
MO Center= 1.3D+00, 4.9D-01, 2.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.215084 10 C s 122 0.213496 5 C s
238 0.200372 9 C s 151 0.196624 6 C s
180 0.197324 7 C s 209 0.182891 8 C s
93 -0.080447 4 O s 263 -0.080452 10 C s
271 0.078242 10 C s 118 -0.077493 5 C s
Vector 19 Occ=2.000000D+00 E=-8.320717D-01
MO Center= -9.6D-01, 7.0D-01, 7.7D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.271163 1 C s 35 0.201411 2 C s
209 0.180897 8 C s 122 -0.167169 5 C s
180 0.149282 7 C s 94 -0.126247 4 O px
68 -0.106949 3 O s 64 -0.104251 3 O s
238 0.104663 9 C s 2 -0.098587 1 C s
Vector 20 Occ=2.000000D+00 E=-8.127932D-01
MO Center= 1.1D+00, 3.5D-01, 2.6D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.278495 10 C s 151 -0.246135 6 C s
180 -0.223668 7 C s 238 0.200356 9 C s
263 -0.102152 10 C s 124 -0.089034 5 C py
147 0.088778 6 C s 6 0.086905 1 C s
296 0.085714 11 C s 176 0.084776 7 C s
Vector 21 Occ=2.000000D+00 E=-7.857255D-01
MO Center= -2.7D-01, 6.7D-01, 1.1D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.267925 1 C s 209 -0.233337 8 C s
122 0.191281 5 C s 151 0.173314 6 C s
238 -0.157620 9 C s 93 -0.111547 4 O s
2 -0.099308 1 C s 36 -0.090851 2 C px
205 0.085577 8 C s 10 0.080348 1 C s
Vector 22 Occ=2.000000D+00 E=-6.975020D-01
MO Center= -3.7D-01, 3.6D-01, 1.7D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.188155 4 O px 209 0.184292 8 C s
6 0.157735 1 C s 98 0.145971 4 O px
35 -0.143182 2 C s 90 0.125427 4 O px
296 -0.125866 11 C s 151 -0.122910 6 C s
267 -0.118774 10 C s 122 0.116273 5 C s
Vector 23 Occ=2.000000D+00 E=-6.807329D-01
MO Center= 1.2D+00, 2.4D-01, 2.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.240836 7 C s 238 -0.218795 9 C s
296 0.185278 11 C s 151 -0.153006 6 C s
124 -0.118362 5 C py 211 0.113239 8 C py
267 0.109241 10 C s 354 -0.105013 13 O s
268 -0.097412 10 C px 419 0.088956 18 H s
Vector 24 Occ=2.000000D+00 E=-6.449805D-01
MO Center= -3.4D-01, -1.5D+00, 1.5D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
355 0.246614 13 O px 296 0.207468 11 C s
351 0.165151 13 O px 359 0.158442 13 O px
449 -0.155640 21 H s 297 -0.131159 11 C px
325 -0.130544 12 O s 448 -0.127048 21 H s
356 -0.115607 13 O py 329 -0.109194 12 O s
Vector 25 Occ=2.000000D+00 E=-6.246173D-01
MO Center= 5.9D-01, 2.7D-01, 2.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.175303 5 C s 238 -0.150244 9 C s
269 0.146719 10 C py 35 0.142764 2 C s
123 0.127630 5 C px 151 -0.122191 6 C s
439 -0.103519 20 H s 265 0.100045 10 C py
242 -0.098057 9 C s 409 -0.097313 17 H s
Vector 26 Occ=2.000000D+00 E=-5.734466D-01
MO Center= 9.3D-01, -6.7D-02, 1.6D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.151054 8 C s 429 0.124259 19 H s
298 0.122352 11 C py 238 -0.121016 9 C s
93 -0.115544 4 O s 152 -0.115728 6 C px
356 0.108696 13 O py 296 0.106692 11 C s
180 -0.105801 7 C s 269 -0.105986 10 C py
Vector 27 Occ=2.000000D+00 E=-5.452390D-01
MO Center= -1.9D+00, 9.8D-01, -3.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.225261 2 C s 68 -0.167064 3 O s
36 -0.163196 2 C px 65 -0.160842 3 O px
7 0.151204 1 C px 64 -0.143258 3 O s
14 -0.142206 1 C s 69 -0.121651 3 O px
44 -0.113264 2 C px 61 -0.110734 3 O px
Vector 28 Occ=2.000000D+00 E=-5.428974D-01
MO Center= -3.6D-01, 8.1D-01, -1.1D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.187056 3 O s 68 0.164228 3 O s
94 -0.139250 4 O px 35 -0.131158 2 C s
95 -0.127965 4 O py 67 -0.124332 3 O pz
99 -0.120963 4 O py 98 -0.114978 4 O px
66 0.110048 3 O py 97 0.109095 4 O s
Vector 29 Occ=2.000000D+00 E=-5.364703D-01
MO Center= -7.7D-01, 6.1D-01, 5.2D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.200274 4 O pz 100 0.183781 4 O pz
92 0.134954 4 O pz 37 0.115945 2 C py
14 -0.110919 1 C s 304 0.111052 11 C s
66 0.100069 3 O py 38 0.095017 2 C pz
272 0.092943 10 C px 131 -0.089991 5 C px
Vector 30 Occ=2.000000D+00 E=-5.117350D-01
MO Center= 9.7D-01, 7.6D-01, 1.6D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.160986 7 C py 210 0.143069 8 C px
419 0.130535 18 H s 296 -0.121182 11 C s
178 0.110862 7 C py 429 0.103129 19 H s
269 0.100537 10 C py 124 -0.100001 5 C py
206 0.099432 8 C px 66 0.095081 3 O py
Vector 31 Occ=2.000000D+00 E=-4.974811D-01
MO Center= -7.0D-01, 6.7D-01, -1.3D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.161248 3 O pz 37 0.131542 2 C py
71 0.118065 3 O pz 63 0.110107 3 O pz
181 -0.110458 7 C px 379 0.104021 14 H s
211 -0.102439 8 C py 68 -0.100559 3 O s
240 0.099719 9 C py 9 0.097175 1 C pz
Vector 32 Occ=2.000000D+00 E=-4.763680D-01
MO Center= 2.4D-02, -1.7D+00, -1.2D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
299 0.223789 11 C pz 357 0.191362 13 O pz
361 0.162854 13 O pz 295 0.144289 11 C pz
353 0.127458 13 O pz 328 0.124501 12 O pz
327 -0.115009 12 O py 303 0.114304 11 C pz
332 0.107137 12 O pz 270 0.099699 10 C pz
Vector 33 Occ=2.000000D+00 E=-4.719834D-01
MO Center= 9.1D-01, -1.5D-01, 1.2D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.155485 6 C py 409 0.138401 17 H s
439 -0.138523 20 H s 240 0.122233 9 C py
239 -0.112834 9 C px 408 0.107810 17 H s
149 0.106957 6 C py 267 0.104325 10 C s
438 -0.104068 20 H s 122 -0.100947 5 C s
Vector 34 Occ=2.000000D+00 E=-4.644316D-01
MO Center= 6.3D-01, -1.4D+00, -1.3D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 0.213597 12 O s 325 0.188476 12 O s
327 -0.185274 12 O py 297 -0.134192 11 C px
323 -0.130565 12 O py 331 -0.126725 12 O py
326 0.120975 12 O px 298 0.113052 11 C py
328 -0.113604 12 O pz 239 -0.099487 9 C px
Vector 35 Occ=2.000000D+00 E=-4.571003D-01
MO Center= -2.1D+00, 4.6D-01, -3.0D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.177839 1 C py 399 0.148922 16 H s
96 -0.137484 4 O pz 68 0.134087 3 O s
66 0.128533 3 O py 389 -0.125394 15 H s
4 0.123062 1 C py 67 -0.119109 3 O pz
14 0.114781 1 C s 100 -0.115117 4 O pz
Vector 36 Occ=2.000000D+00 E=-4.482660D-01
MO Center= -1.7D+00, 7.5D-01, -5.5D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
399 0.184006 16 H s 7 -0.163951 1 C px
94 -0.140924 4 O px 9 -0.139656 1 C pz
398 0.127850 16 H s 98 -0.126987 4 O px
210 0.118298 8 C px 123 0.117233 5 C px
3 -0.111987 1 C px 93 0.108176 4 O s
Vector 37 Occ=2.000000D+00 E=-4.341162D-01
MO Center= -1.4D+00, 5.8D-01, 8.0D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.183394 4 O py 99 0.180217 4 O py
128 -0.157580 5 C py 379 -0.152302 14 H s
9 -0.148109 1 C pz 389 0.148670 15 H s
8 -0.123968 1 C py 91 0.124430 4 O py
66 0.110018 3 O py 211 -0.108025 8 C py
Vector 38 Occ=2.000000D+00 E=-4.286397D-01
MO Center= 6.2D-01, -4.3D-01, 2.1D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
356 0.221395 13 O py 358 -0.164054 13 O s
360 0.164502 13 O py 352 0.151163 13 O py
354 -0.138027 13 O s 181 0.130609 7 C px
419 0.123531 18 H s 152 -0.121127 6 C px
449 0.120357 21 H s 182 0.109878 7 C py
Vector 39 Occ=2.000000D+00 E=-4.083020D-01
MO Center= 1.2D-01, 6.2D-01, -6.9D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.152910 3 O pz 183 -0.123622 7 C pz
71 0.119895 3 O pz 125 -0.118165 5 C pz
66 0.114838 3 O py 154 -0.114586 6 C pz
241 -0.112533 9 C pz 70 0.104105 3 O py
63 0.103029 3 O pz 37 0.099690 2 C py
Vector 40 Occ=2.000000D+00 E=-3.975870D-01
MO Center= 1.3D+00, 5.5D-01, 1.6D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.143513 7 C py 240 0.131664 9 C py
212 -0.116375 8 C pz 439 -0.115765 20 H s
211 -0.103489 8 C py 186 0.098021 7 C py
178 0.096938 7 C py 124 0.090176 5 C py
236 0.088918 9 C py 244 0.089257 9 C py
Vector 41 Occ=2.000000D+00 E=-3.881900D-01
MO Center= 8.9D-01, -3.6D-02, 1.5D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
356 0.161873 13 O py 268 0.146604 10 C px
210 0.143192 8 C px 239 -0.142003 9 C px
360 0.126687 13 O py 429 0.121666 19 H s
352 0.110025 13 O py 152 0.109272 6 C px
96 -0.108547 4 O pz 181 -0.108104 7 C px
Vector 42 Occ=2.000000D+00 E=-3.634030D-01
MO Center= -1.2D-01, 2.6D-01, -2.1D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 0.224239 5 C py 95 -0.199181 4 O py
99 -0.198392 4 O py 96 -0.135803 4 O pz
100 -0.136265 4 O pz 91 -0.135114 4 O py
66 0.130832 3 O py 67 0.126843 3 O pz
356 -0.126108 13 O py 70 0.116217 3 O py
Vector 43 Occ=2.000000D+00 E=-3.393543D-01
MO Center= 6.6D-02, -2.2D+00, -9.1D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
357 0.305693 13 O pz 361 0.280242 13 O pz
328 -0.260971 12 O pz 332 -0.220659 12 O pz
353 0.203831 13 O pz 324 -0.173730 12 O pz
299 -0.079170 11 C pz 355 0.077192 13 O px
101 -0.073639 4 O s 356 -0.072213 13 O py
Vector 44 Occ=2.000000D+00 E=-3.297730D-01
MO Center= -1.6D+00, 1.4D+00, -7.6D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.358686 3 O px 69 0.322064 3 O px
61 0.242951 3 O px 14 0.217242 1 C s
43 -0.165565 2 C s 44 0.144744 2 C px
95 -0.126921 4 O py 99 -0.116948 4 O py
67 0.114294 3 O pz 71 0.105939 3 O pz
Vector 45 Occ=2.000000D+00 E=-3.005162D-01
MO Center= 8.9D-01, -2.3D+00, -2.8D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
326 0.290615 12 O px 330 0.258939 12 O px
327 0.241250 12 O py 331 0.220413 12 O py
322 0.197765 12 O px 323 0.163318 12 O py
304 -0.124438 11 C s 355 0.124912 13 O px
269 0.122242 10 C py 300 -0.110837 11 C s
Vector 46 Occ=2.000000D+00 E=-2.908654D-01
MO Center= 1.3D+00, -3.8D-02, 1.5D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
270 0.223057 10 C pz 183 -0.198870 7 C pz
274 0.172654 10 C pz 187 -0.161823 7 C pz
154 -0.143018 6 C pz 241 0.143630 9 C pz
266 0.139163 10 C pz 328 -0.130134 12 O pz
179 -0.125360 7 C pz 327 0.118253 12 O py
Vector 47 Occ=2.000000D+00 E=-2.856638D-01
MO Center= 1.3D+00, 5.6D-01, 3.0D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.221394 5 C pz 212 -0.218957 8 C pz
129 0.189124 5 C pz 216 -0.181524 8 C pz
154 0.170262 6 C pz 241 -0.163630 9 C pz
121 0.138479 5 C pz 158 0.138964 6 C pz
208 -0.138027 8 C pz 245 -0.128745 9 C pz
Vector 48 Occ=0.000000D+00 E=-6.088744D-02
MO Center= 1.1D+00, -2.4D-01, 1.4D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 0.449933 10 C pz 133 -0.341134 5 C pz
187 0.270283 7 C pz 191 0.261146 7 C pz
274 0.244006 10 C pz 131 -0.233202 5 C px
43 -0.225257 2 C s 249 -0.225207 9 C pz
303 0.210092 11 C pz 129 -0.201422 5 C pz
Vector 49 Occ=0.000000D+00 E=-3.547757D-02
MO Center= 2.9D-01, 8.1D-01, 6.6D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -0.672882 2 C s 14 0.621777 1 C s
162 0.457210 6 C pz 131 -0.354760 5 C px
133 -0.355876 5 C pz 217 -0.344758 8 C s
160 0.330665 6 C px 188 -0.312881 7 C s
41 0.280469 2 C py 249 0.281057 9 C pz
Vector 50 Occ=0.000000D+00 E=-1.635951D-02
MO Center= -9.6D-01, 9.4D-01, 5.0D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.084061 1 C s 381 -0.739728 14 H s
411 -0.714814 17 H s 217 0.525708 8 C s
131 0.495998 5 C px 44 0.406750 2 C px
160 -0.402736 6 C px 161 0.340062 6 C py
42 0.322418 2 C pz 391 0.322551 15 H s
Vector 51 Occ=0.000000D+00 E=-1.077565D-02
MO Center= -2.8D+00, 7.7D-01, 3.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.645064 1 C s 217 1.277924 8 C s
43 -1.235800 2 C s 381 -1.204535 14 H s
411 -1.135477 17 H s 391 -1.052701 15 H s
160 -0.923049 6 C px 401 -0.633491 16 H s
246 0.564289 9 C s 190 0.510579 7 C py
Vector 52 Occ=0.000000D+00 E= 1.382327D-03
MO Center= 2.3D+00, 2.1D+00, 5.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.076825 1 C s 43 -2.472271 2 C s
421 2.449826 18 H s 217 -2.249602 8 C s
190 -1.800642 7 C py 431 1.805538 19 H s
131 -1.494425 5 C px 188 -1.194624 7 C s
160 1.049412 6 C px 411 0.959321 17 H s
Vector 53 Occ=0.000000D+00 E= 1.725462D-02
MO Center= 1.4D+00, 9.8D-01, 5.1D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
411 3.439918 17 H s 217 2.831233 8 C s
431 -2.684217 19 H s 161 -2.254516 6 C py
159 -2.221487 6 C s 218 1.923501 8 C px
441 -1.900684 20 H s 189 -1.846550 7 C px
248 -1.656552 9 C py 421 1.115723 18 H s
Vector 54 Occ=0.000000D+00 E= 2.555541D-02
MO Center= -2.3D+00, 6.9D-01, 3.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.141902 1 C s 43 -4.379507 2 C s
401 -2.764454 16 H s 451 1.891815 21 H s
411 1.843209 17 H s 131 -1.755617 5 C px
160 1.589875 6 C px 248 1.364088 9 C py
161 -1.255404 6 C py 421 -1.255303 18 H s
Vector 55 Occ=0.000000D+00 E= 3.259023D-02
MO Center= -1.9D+00, 4.7D-01, 1.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.929668 1 C s 43 -4.913517 2 C s
381 -3.156575 14 H s 44 2.442384 2 C px
431 -2.076983 19 H s 411 1.865293 17 H s
15 1.837077 1 C px 160 1.736617 6 C px
218 1.657239 8 C px 391 1.569816 15 H s
Vector 56 Occ=0.000000D+00 E= 3.363292D-02
MO Center= 2.5D-01, 8.4D-01, 2.2D-01, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
421 -4.387687 18 H s 14 4.126249 1 C s
43 -3.368108 2 C s 190 3.366130 7 C py
411 2.803969 17 H s 441 2.798565 20 H s
161 -2.197137 6 C py 248 2.191639 9 C py
401 1.509937 16 H s 277 -1.491100 10 C py
Vector 57 Occ=0.000000D+00 E= 4.357996D-02
MO Center= 4.8D-01, -5.4D-01, 9.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 1.588227 15 H s 401 -1.282385 16 H s
14 -1.182516 1 C s 431 0.927895 19 H s
451 -0.911051 21 H s 220 0.798800 8 C pz
133 -0.786232 5 C pz 191 -0.767410 7 C pz
190 0.717110 7 C py 421 -0.717368 18 H s
Vector 58 Occ=0.000000D+00 E= 4.662904D-02
MO Center= -3.9D-01, 3.2D-01, 2.6D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.806959 1 C s 43 -5.211922 2 C s
44 2.215902 2 C px 188 -2.123125 7 C s
391 -2.120148 15 H s 401 2.104049 16 H s
441 -2.033200 20 H s 421 1.839884 18 H s
411 -1.818525 17 H s 15 1.628780 1 C px
Vector 59 Occ=0.000000D+00 E= 5.075162D-02
MO Center= 3.8D-01, 8.5D-03, 1.1D-01, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.777527 1 C s 43 -7.732483 2 C s
218 -4.336445 8 C px 431 4.269896 19 H s
441 -4.128695 20 H s 217 4.052277 8 C s
44 3.865320 2 C px 159 -3.874076 6 C s
247 3.147874 9 C px 15 2.970207 1 C px
Vector 60 Occ=0.000000D+00 E= 5.760418D-02
MO Center= 2.1D-01, 7.1D-01, -4.0D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.582227 1 C s 44 4.160258 2 C px
217 -3.443595 8 C s 160 2.821061 6 C px
431 -2.822348 19 H s 441 2.740199 20 H s
421 2.708690 18 H s 159 2.610346 6 C s
190 -2.581091 7 C py 218 2.377925 8 C px
Vector 61 Occ=0.000000D+00 E= 6.255015D-02
MO Center= -5.7D-01, 1.4D-01, 7.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 4.268246 5 C px 451 2.722892 21 H s
391 -2.708646 15 H s 14 2.478600 1 C s
411 -2.072345 17 H s 401 2.046472 16 H s
101 1.809549 4 O s 160 -1.559243 6 C px
161 1.553435 6 C py 132 -1.296100 5 C py
Vector 62 Occ=0.000000D+00 E= 7.125065D-02
MO Center= -6.4D-03, 8.4D-01, -6.6D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
411 3.218519 17 H s 160 2.787387 6 C px
421 -2.732159 18 H s 431 2.269986 19 H s
188 -2.194687 7 C s 304 1.819077 11 C s
381 -1.672520 14 H s 190 1.656345 7 C py
247 1.554985 9 C px 159 -1.501941 6 C s
Vector 63 Occ=0.000000D+00 E= 8.035673D-02
MO Center= -6.4D-01, -7.3D-01, 4.4D-02, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.684245 2 C s 14 -7.281563 1 C s
131 4.890725 5 C px 217 4.629112 8 C s
441 -4.413332 20 H s 160 -3.849065 6 C px
188 3.604875 7 C s 248 -3.182030 9 C py
15 -3.124936 1 C px 159 -3.084038 6 C s
Vector 64 Occ=0.000000D+00 E= 8.412911D-02
MO Center= 4.1D-01, 1.8D-01, -1.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 3.158156 10 C pz 133 -2.522656 5 C pz
14 -1.993863 1 C s 304 -1.859206 11 C s
411 1.818439 17 H s 131 -1.790468 5 C px
307 -1.778201 11 C pz 249 -1.650069 9 C pz
188 1.612259 7 C s 217 -1.603465 8 C s
Vector 65 Occ=0.000000D+00 E= 9.297873D-02
MO Center= -1.8D+00, 4.3D-01, 2.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 6.171630 7 C s 217 5.532565 8 C s
304 -4.884347 11 C s 17 3.661185 1 C pz
160 -3.536401 6 C px 381 -3.534335 14 H s
44 -3.404529 2 C px 130 -2.976152 5 C s
277 -2.727282 10 C py 189 -2.221977 7 C px
Vector 66 Occ=0.000000D+00 E= 9.443430D-02
MO Center= -7.7D-01, 7.7D-01, -4.8D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.774134 1 C s 44 3.602894 2 C px
131 2.953710 5 C px 421 2.455486 18 H s
190 -2.363727 7 C py 46 2.297115 2 C pz
278 -2.199723 10 C pz 133 2.140683 5 C pz
16 2.049469 1 C py 381 -2.051381 14 H s
Vector 67 Occ=0.000000D+00 E= 1.006753D-01
MO Center= -1.3D+00, 1.1D-01, -3.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.373972 2 C s 304 15.240217 11 C s
188 -10.820112 7 C s 14 -9.917325 1 C s
159 -6.867717 6 C s 277 6.600809 10 C py
219 6.456359 8 C py 247 5.355415 9 C px
190 5.186964 7 C py 15 -4.780814 1 C px
Vector 68 Occ=0.000000D+00 E= 1.046961D-01
MO Center= 1.6D+00, 1.0D+00, 2.9D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 8.995043 8 C s 131 6.191387 5 C px
190 5.523849 7 C py 159 -4.812977 6 C s
160 -4.367541 6 C px 14 4.032054 1 C s
421 -3.874431 18 H s 304 3.633477 11 C s
219 3.592381 8 C py 44 3.276383 2 C px
Vector 69 Occ=0.000000D+00 E= 1.079761D-01
MO Center= -4.5D-01, 7.8D-01, 3.4D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.831170 6 C s 217 -10.740478 8 C s
189 6.614464 7 C px 131 -5.217866 5 C px
161 4.951382 6 C py 275 4.853487 10 C s
130 4.619596 5 C s 411 -4.506802 17 H s
190 -4.332448 7 C py 43 3.907515 2 C s
Vector 70 Occ=0.000000D+00 E= 1.164016D-01
MO Center= -3.0D-01, 6.1D-01, 2.6D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.775095 1 C s 217 17.115451 8 C s
188 14.055920 7 C s 304 -12.978469 11 C s
43 -12.580769 2 C s 160 -9.854652 6 C px
130 -6.221065 5 C s 44 5.951664 2 C px
132 -5.682170 5 C py 159 -5.385302 6 C s
Vector 71 Occ=0.000000D+00 E= 1.226643D-01
MO Center= 7.6D-01, 3.1D-01, 3.5D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 7.708492 7 C s 304 -7.021425 11 C s
160 -5.386481 6 C px 411 -4.646537 17 H s
246 -3.955201 9 C s 43 3.660760 2 C s
130 -3.631031 5 C s 219 -3.586918 8 C py
218 -3.558114 8 C px 451 3.188144 21 H s
Vector 72 Occ=0.000000D+00 E= 1.240980D-01
MO Center= 1.8D+00, -6.3D-02, 3.7D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 14.744590 7 C s 304 -14.806986 11 C s
218 10.658399 8 C px 159 9.979512 6 C s
431 -8.554680 19 H s 219 -8.324332 8 C py
43 8.102572 2 C s 14 -7.453957 1 C s
247 -7.313016 9 C px 246 -5.820426 9 C s
Vector 73 Occ=0.000000D+00 E= 1.290397D-01
MO Center= 8.7D-01, 7.0D-01, 2.6D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.092644 8 C s 411 5.971762 17 H s
161 -4.736396 6 C py 431 -4.216618 19 H s
218 3.967552 8 C px 159 -3.325753 6 C s
248 -3.135878 9 C py 44 -3.109016 2 C px
189 -3.014600 7 C px 391 -2.559866 15 H s
Vector 74 Occ=0.000000D+00 E= 1.316312D-01
MO Center= 1.9D+00, 1.2D+00, 4.2D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 11.309229 11 C s 190 10.946847 7 C py
188 -9.956139 7 C s 421 -9.597256 18 H s
43 -7.000523 2 C s 159 -6.557343 6 C s
248 6.224574 9 C py 219 5.586110 8 C py
277 4.686499 10 C py 441 4.650020 20 H s
Vector 75 Occ=0.000000D+00 E= 1.365183D-01
MO Center= 4.6D-01, -5.4D-02, 4.7D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 7.292771 8 C s 14 -5.339977 1 C s
441 -4.870202 20 H s 44 -4.535541 2 C px
189 -4.555572 7 C px 248 -4.197739 9 C py
451 -4.210403 21 H s 131 -3.595099 5 C px
246 3.276542 9 C s 160 -3.236311 6 C px
Vector 76 Occ=0.000000D+00 E= 1.396317D-01
MO Center= -1.4D-01, 4.9D-01, 2.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.999802 8 C s 159 -4.013036 6 C s
160 -3.147321 6 C px 401 -2.887720 16 H s
17 -2.658554 1 C pz 451 2.615106 21 H s
189 -2.600950 7 C px 381 2.585751 14 H s
190 2.195077 7 C py 411 -2.136424 17 H s
Vector 77 Occ=0.000000D+00 E= 1.415553D-01
MO Center= -1.1D+00, 6.9D-01, 2.9D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 21.859227 1 C s 43 -14.841555 2 C s
188 -10.535562 7 C s 160 8.609353 6 C px
217 -6.470213 8 C s 44 6.253996 2 C px
304 4.782037 11 C s 130 4.644907 5 C s
411 4.510783 17 H s 131 -4.287042 5 C px
Vector 78 Occ=0.000000D+00 E= 1.466710D-01
MO Center= 2.5D-01, -5.5D-01, -1.8D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 14.889105 8 C s 159 -9.167792 6 C s
14 -7.936493 1 C s 189 -7.345642 7 C px
160 -6.892341 6 C px 190 5.468378 7 C py
304 4.294351 11 C s 391 4.304626 15 H s
219 3.898647 8 C py 246 3.362345 9 C s
Vector 79 Occ=0.000000D+00 E= 1.513274D-01
MO Center= -1.0D+00, 1.3D+00, -8.7D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.758911 1 C s 44 8.882933 2 C px
43 -6.843347 2 C s 217 -6.607072 8 C s
160 5.648624 6 C px 133 4.410010 5 C pz
401 4.076120 16 H s 15 4.029648 1 C px
162 -3.908157 6 C pz 451 -3.675686 21 H s
Vector 80 Occ=0.000000D+00 E= 1.525811D-01
MO Center= 5.6D-01, -1.1D-01, 2.1D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 7.943401 20 H s 247 -7.132734 9 C px
219 -6.298179 8 C py 248 6.114825 9 C py
217 -6.036944 8 C s 14 -5.886701 1 C s
44 -5.697283 2 C px 189 5.382684 7 C px
305 -4.890661 11 C px 131 -4.790063 5 C px
Vector 81 Occ=0.000000D+00 E= 1.602226D-01
MO Center= -6.5D-01, 1.9D-01, 3.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.508955 1 C s 43 -16.559135 2 C s
217 -8.353203 8 C s 44 7.204303 2 C px
160 6.854673 6 C px 188 -5.814304 7 C s
132 4.847287 5 C py 248 4.631749 9 C py
381 -4.218759 14 H s 15 4.114356 1 C px
Vector 82 Occ=0.000000D+00 E= 1.647492D-01
MO Center= 6.9D-01, -7.9D-01, -1.9D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.014568 2 C s 14 -13.461857 1 C s
188 8.290235 7 C s 304 -7.611035 11 C s
217 6.400643 8 C s 130 -6.355838 5 C s
218 6.279603 8 C px 431 -5.711694 19 H s
246 -5.314354 9 C s 305 5.265742 11 C px
Vector 83 Occ=0.000000D+00 E= 1.709540D-01
MO Center= -5.5D-01, 6.8D-01, 1.2D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 9.617320 8 C s 219 8.046970 8 C py
188 -7.401044 7 C s 189 -7.072627 7 C px
159 -6.986237 6 C s 304 4.538451 11 C s
391 4.560289 15 H s 246 4.259569 9 C s
421 4.215130 18 H s 161 4.056165 6 C py
Vector 84 Occ=0.000000D+00 E= 1.728702D-01
MO Center= -5.1D-01, 2.5D-01, 6.2D-02, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 27.036840 8 C s 159 -19.854773 6 C s
160 -13.524713 6 C px 189 -11.300024 7 C px
190 10.239561 7 C py 275 -9.605162 10 C s
131 9.141232 5 C px 218 -9.041239 8 C px
130 -8.596755 5 C s 441 -8.595937 20 H s
Vector 85 Occ=0.000000D+00 E= 1.842546D-01
MO Center= -2.2D-01, 2.8D-01, 2.2D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 15.953439 1 C s 217 -13.102813 8 C s
188 -12.700005 7 C s 43 -10.023111 2 C s
161 8.079275 6 C py 44 7.879142 2 C px
159 7.613121 6 C s 218 7.012467 8 C px
411 -6.694800 17 H s 160 5.824762 6 C px
Vector 86 Occ=0.000000D+00 E= 1.873937D-01
MO Center= -5.8D-03, 4.6D-01, -1.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 34.421618 1 C s 43 -29.462271 2 C s
44 14.807841 2 C px 217 11.026581 8 C s
15 8.902696 1 C px 160 -7.322993 6 C px
159 -7.062511 6 C s 304 -5.867930 11 C s
131 4.618343 5 C px 218 -4.640264 8 C px
Vector 87 Occ=0.000000D+00 E= 1.910469D-01
MO Center= 8.7D-01, 4.9D-01, 2.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 24.441405 8 C s 159 -18.025408 6 C s
189 -15.541195 7 C px 304 9.396085 11 C s
275 -8.311467 10 C s 219 8.189862 8 C py
43 -7.375580 2 C s 190 7.277115 7 C py
131 -6.718522 5 C px 161 -6.315320 6 C py
Vector 88 Occ=0.000000D+00 E= 1.943407D-01
MO Center= 7.5D-01, 5.9D-01, 2.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.059663 1 C s 44 14.508312 2 C px
131 11.631061 5 C px 277 -7.481661 10 C py
130 -5.979623 5 C s 246 -5.040296 9 C s
43 -4.906439 2 C s 15 4.041413 1 C px
133 3.798954 5 C pz 247 3.231410 9 C px
Vector 89 Occ=0.000000D+00 E= 1.977569D-01
MO Center= 1.6D-01, 1.4D-01, 2.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -24.247082 2 C s 14 23.325255 1 C s
217 17.603680 8 C s 159 -10.033029 6 C s
131 -9.437588 5 C px 189 -9.103185 7 C px
44 8.475656 2 C px 304 -6.973078 11 C s
132 -4.962115 5 C py 247 -4.692624 9 C px
Vector 90 Occ=0.000000D+00 E= 2.016539D-01
MO Center= -2.8D-01, 1.1D-02, 4.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 23.938599 11 C s 188 -23.113182 7 C s
14 -21.037339 1 C s 43 20.377080 2 C s
277 12.632295 10 C py 276 11.210930 10 C px
246 10.971362 9 C s 219 10.540728 8 C py
130 7.952721 5 C s 160 7.300853 6 C px
Vector 91 Occ=0.000000D+00 E= 2.059389D-01
MO Center= 5.2D-01, 3.8D-01, 3.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -26.488491 8 C s 14 25.738766 1 C s
43 -25.481559 2 C s 159 17.135186 6 C s
188 -16.516461 7 C s 189 13.758542 7 C px
130 13.322582 5 C s 160 12.837007 6 C px
161 10.274222 6 C py 304 9.335508 11 C s
Vector 92 Occ=0.000000D+00 E= 2.143149D-01
MO Center= -1.0D+00, 6.1D-02, 1.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 28.355717 8 C s 159 -18.011967 6 C s
43 -15.606525 2 C s 14 13.929288 1 C s
189 -12.791542 7 C px 160 -11.334471 6 C px
130 -8.825901 5 C s 188 7.552261 7 C s
275 -7.130757 10 C s 161 -6.637127 6 C py
Vector 93 Occ=0.000000D+00 E= 2.166488D-01
MO Center= 4.1D-01, 2.7D-01, 7.7D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 25.919482 1 C s 44 17.073306 2 C px
278 -10.733509 10 C pz 133 9.781834 5 C pz
43 -9.528686 2 C s 217 -8.679103 8 C s
131 8.578352 5 C px 160 7.909304 6 C px
132 -6.364032 5 C py 15 6.124656 1 C px
Vector 94 Occ=0.000000D+00 E= 2.275040D-01
MO Center= -3.6D-01, 8.6D-01, -1.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 39.303627 8 C s 160 -24.833361 6 C px
188 19.710505 7 C s 159 -18.710393 6 C s
43 -15.660937 2 C s 189 -14.035776 7 C px
130 -12.001270 5 C s 276 -10.699599 10 C px
304 -9.682499 11 C s 161 -8.606573 6 C py
Vector 95 Occ=0.000000D+00 E= 2.411027D-01
MO Center= 3.5D-01, -4.8D-01, 7.9D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 8.332063 5 C px 133 5.152715 5 C pz
304 5.067880 11 C s 43 4.332121 2 C s
160 -4.309014 6 C px 277 4.076245 10 C py
189 4.038715 7 C px 305 3.980264 11 C px
190 3.891806 7 C py 247 3.867070 9 C px
Vector 96 Occ=0.000000D+00 E= 2.427482D-01
MO Center= -6.5D-01, 7.5D-01, 2.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 46.070892 8 C s 159 -29.699418 6 C s
160 -24.176707 6 C px 189 -19.290349 7 C px
130 -15.168199 5 C s 131 14.213694 5 C px
190 14.129971 7 C py 275 -12.056378 10 C s
14 10.405855 1 C s 188 9.904836 7 C s
Vector 97 Occ=0.000000D+00 E= 2.497463D-01
MO Center= 7.9D-01, 2.5D-01, -1.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -33.561997 8 C s 159 32.950058 6 C s
188 29.540390 7 C s 304 -29.641566 11 C s
14 -24.364230 1 C s 219 -23.352732 8 C py
43 20.083200 2 C s 189 18.739785 7 C px
246 -16.503938 9 C s 190 -15.693065 7 C py
Vector 98 Occ=0.000000D+00 E= 2.535167D-01
MO Center= 1.3D+00, 1.8D-01, 2.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 36.248021 8 C s 159 -30.492096 6 C s
189 -21.623066 7 C px 219 17.375901 8 C py
304 16.183332 11 C s 190 14.690779 7 C py
275 -12.739773 10 C s 131 11.735833 5 C px
161 -10.831600 6 C py 188 -10.574614 7 C s
Vector 99 Occ=0.000000D+00 E= 2.602405D-01
MO Center= 5.2D-01, 5.4D-03, 1.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 -44.561414 11 C s 188 42.921009 7 C s
219 -19.014959 8 C py 247 -16.900623 9 C px
277 -15.958960 10 C py 159 15.876933 6 C s
14 13.829416 1 C s 246 -12.596017 9 C s
248 -10.932658 9 C py 306 -9.999263 11 C py
Vector 100 Occ=0.000000D+00 E= 2.663884D-01
MO Center= 2.7D-01, -2.5D-01, -1.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 48.332825 7 C s 304 -42.261638 11 C s
217 35.609222 8 C s 160 -20.512257 6 C px
130 -16.909834 5 C s 132 -14.547156 5 C py
276 -14.519441 10 C px 248 -14.375910 9 C py
277 -13.651736 10 C py 247 -13.502084 9 C px
Vector 101 Occ=0.000000D+00 E= 2.731635D-01
MO Center= -1.2D+00, 2.1D-01, -1.9D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 28.489091 8 C s 188 23.557798 7 C s
160 -17.344460 6 C px 130 -15.641963 5 C s
159 -14.343391 6 C s 131 14.133898 5 C px
304 -13.679829 11 C s 43 11.720603 2 C s
189 -10.072658 7 C px 14 -9.413398 1 C s
Vector 102 Occ=0.000000D+00 E= 2.833141D-01
MO Center= 7.4D-01, 1.4D+00, 4.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 17.613331 7 C s 304 -17.173014 11 C s
131 11.668127 5 C px 160 -11.592168 6 C px
43 11.300330 2 C s 190 -11.092990 7 C py
130 -10.590012 5 C s 217 8.961951 8 C s
421 8.850208 18 H s 246 -8.031500 9 C s
Vector 103 Occ=0.000000D+00 E= 2.892109D-01
MO Center= 5.1D-01, -6.5D-01, 3.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 14.754995 7 C s 160 -13.341305 6 C px
131 11.831353 5 C px 217 10.288615 8 C s
304 -9.795246 11 C s 130 -9.315917 5 C s
246 -7.756668 9 C s 247 -7.744493 9 C px
441 6.669616 20 H s 14 -6.569912 1 C s
Vector 104 Occ=0.000000D+00 E= 2.915547D-01
MO Center= -5.9D-01, -3.6D-01, -7.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.596768 2 C s 14 -12.608033 1 C s
39 6.293147 2 C s 44 -5.164272 2 C px
72 -4.345095 3 O s 101 -4.226394 4 O s
15 -3.987030 1 C px 277 3.365479 10 C py
304 2.575016 11 C s 248 -2.430000 9 C py
Vector 105 Occ=0.000000D+00 E= 3.018880D-01
MO Center= -7.4D-01, 1.9D-01, -3.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 7.782937 8 C s 159 -6.618661 6 C s
218 -6.389577 8 C px 160 -6.251579 6 C px
131 5.976092 5 C px 247 4.837575 9 C px
43 4.322838 2 C s 219 4.140417 8 C py
248 -3.914544 9 C py 275 -3.643327 10 C s
Vector 106 Occ=0.000000D+00 E= 3.084703D-01
MO Center= -4.0D-01, -1.3D+00, 2.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 26.271231 1 C s 43 -15.710445 2 C s
159 -15.720288 6 C s 217 13.394587 8 C s
188 -11.824602 7 C s 44 11.414163 2 C px
190 9.661735 7 C py 219 8.618082 8 C py
247 8.392528 9 C px 304 8.190319 11 C s
Vector 107 Occ=0.000000D+00 E= 3.110662D-01
MO Center= 4.5D-01, -2.1D-01, 2.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 43.537529 8 C s 159 -29.422663 6 C s
189 -21.358969 7 C px 160 -17.428129 6 C px
161 -14.468181 6 C py 190 13.279878 7 C py
275 -13.047944 10 C s 219 10.512912 8 C py
130 -10.375514 5 C s 248 -9.910093 9 C py
Vector 108 Occ=0.000000D+00 E= 3.127544D-01
MO Center= 3.1D-01, -1.8D+00, -4.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.436393 1 C s 306 -5.265154 11 C py
304 -5.042281 11 C s 218 4.847704 8 C px
190 -4.723143 7 C py 248 -3.546717 9 C py
132 -3.526453 5 C py 188 3.489608 7 C s
160 3.373449 6 C px 450 -3.162585 21 H s
Vector 109 Occ=0.000000D+00 E= 3.174086D-01
MO Center= -8.3D-01, 4.9D-01, -5.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 23.509237 8 C s 14 22.751166 1 C s
43 -17.954492 2 C s 160 -14.123142 6 C px
159 -12.416392 6 C s 188 10.024846 7 C s
304 -10.058273 11 C s 218 -8.165556 8 C px
130 -7.468752 5 C s 189 -7.399954 7 C px
Vector 110 Occ=0.000000D+00 E= 3.213437D-01
MO Center= -5.6D-01, -9.0D-01, 2.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 10.985418 8 C s 159 -8.772578 6 C s
218 -7.721931 8 C px 304 7.698809 11 C s
160 -7.463595 6 C px 276 -6.157852 10 C px
362 -5.723944 13 O s 247 5.391707 9 C px
101 -5.056522 4 O s 189 -4.863434 7 C px
Vector 111 Occ=0.000000D+00 E= 3.243227D-01
MO Center= -4.2D-01, 7.2D-01, -2.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 29.458050 1 C s 43 -28.524849 2 C s
159 14.797363 6 C s 217 -13.865441 8 C s
218 11.010580 8 C px 160 10.314972 6 C px
131 -9.291005 5 C px 275 8.297140 10 C s
190 -8.080835 7 C py 277 -8.094759 10 C py
Vector 112 Occ=0.000000D+00 E= 3.304973D-01
MO Center= 6.4D-01, -7.8D-01, -2.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 35.116135 8 C s 160 -19.737285 6 C px
43 -18.834482 2 C s 159 -18.843938 6 C s
189 -13.509358 7 C px 218 -12.758166 8 C px
14 11.625912 1 C s 188 10.736453 7 C s
130 -8.509403 5 C s 275 -7.908915 10 C s
Vector 113 Occ=0.000000D+00 E= 3.395830D-01
MO Center= 9.7D-02, 2.9D-01, 3.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 21.996112 1 C s 217 -14.767056 8 C s
188 -14.452834 7 C s 160 12.543374 6 C px
304 12.100814 11 C s 132 11.676576 5 C py
43 -11.015765 2 C s 276 9.796466 10 C px
44 9.461623 2 C px 411 8.375633 17 H s
Vector 114 Occ=0.000000D+00 E= 3.417871D-01
MO Center= 5.2D-01, 4.4D-01, -7.9D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.639157 1 C s 44 10.467454 2 C px
248 -9.194031 9 C py 304 -9.068166 11 C s
190 -6.749362 7 C py 43 -6.578989 2 C s
131 6.502357 5 C px 217 6.451191 8 C s
161 6.295400 6 C py 132 -5.680570 5 C py
Vector 115 Occ=0.000000D+00 E= 3.539788D-01
MO Center= -4.2D-01, 1.9D-02, 6.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.425491 4 O s 131 7.685954 5 C px
276 -6.091457 10 C px 247 6.009744 9 C px
218 -5.741530 8 C px 441 -4.286490 20 H s
14 4.016711 1 C s 132 -3.805972 5 C py
431 3.485617 19 H s 184 -3.119941 7 C s
Vector 116 Occ=0.000000D+00 E= 3.556060D-01
MO Center= -3.2D-01, -3.5D-01, -4.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -17.420883 2 C s 14 17.129397 1 C s
217 -12.753146 8 C s 159 11.821430 6 C s
190 -10.247726 7 C py 362 -7.311638 13 O s
277 -7.134457 10 C py 305 -6.762314 11 C px
275 6.363677 10 C s 160 5.969075 6 C px
Vector 117 Occ=0.000000D+00 E= 3.591192D-01
MO Center= 1.2D+00, -6.4D-01, -4.6D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 23.693862 7 C s 14 -21.163025 1 C s
43 18.570257 2 C s 304 -18.589998 11 C s
217 17.132399 8 C s 248 -11.824401 9 C py
189 -10.459885 7 C px 44 -10.281441 2 C px
130 -9.753577 5 C s 218 7.791394 8 C px
Vector 118 Occ=0.000000D+00 E= 3.646210D-01
MO Center= 1.6D-01, -8.7D-01, 3.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.771232 2 C s 14 -13.815720 1 C s
188 7.889562 7 C s 190 -7.651868 7 C py
246 -7.410085 9 C s 277 -7.395680 10 C py
217 -6.922337 8 C s 101 6.785089 4 O s
304 -5.889212 11 C s 130 -5.757589 5 C s
Vector 119 Occ=0.000000D+00 E= 3.726695D-01
MO Center= 4.0D-01, -6.1D-01, -1.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 21.584738 8 C s 160 -14.107995 6 C px
159 -13.029631 6 C s 362 -12.516977 13 O s
247 12.376720 9 C px 218 -10.613181 8 C px
276 -10.572317 10 C px 219 9.236554 8 C py
304 8.697939 11 C s 441 -8.283617 20 H s
Vector 120 Occ=0.000000D+00 E= 3.832907D-01
MO Center= -4.8D-01, 6.1D-01, -3.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.148036 1 C s 44 11.458209 2 C px
188 -5.844226 7 C s 160 5.693603 6 C px
217 -5.013718 8 C s 271 4.592464 10 C s
43 -3.604511 2 C s 184 -3.435147 7 C s
101 -3.387350 4 O s 102 3.372453 4 O px
Vector 121 Occ=0.000000D+00 E= 3.898480D-01
MO Center= 3.9D-01, 2.7D-01, -1.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 7.763412 5 C px 304 -7.669698 11 C s
218 7.487191 8 C px 44 6.340844 2 C px
271 -6.168048 10 C s 188 5.574707 7 C s
43 5.539258 2 C s 247 -5.466179 9 C px
431 -4.111786 19 H s 130 -4.064272 5 C s
Vector 122 Occ=0.000000D+00 E= 4.013895D-01
MO Center= -1.5D+00, 2.0D-01, 1.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 25.313200 2 C s 14 -22.231033 1 C s
217 -18.820658 8 C s 160 13.206627 6 C px
44 -10.663980 2 C px 159 9.530299 6 C s
362 -9.491419 13 O s 304 8.301522 11 C s
450 7.603050 21 H s 188 -6.623547 7 C s
Vector 123 Occ=0.000000D+00 E= 4.224235D-01
MO Center= 1.9D-01, 3.0D-01, 2.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 17.817888 8 C s 160 -12.561580 6 C px
159 -11.000865 6 C s 190 8.483767 7 C py
44 -8.298422 2 C px 14 -7.292879 1 C s
218 -7.288849 8 C px 131 7.209211 5 C px
188 6.205557 7 C s 276 -5.775610 10 C px
Vector 124 Occ=0.000000D+00 E= 4.277780D-01
MO Center= 2.5D-01, -1.3D+00, 8.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.195854 2 C s 159 -12.462773 6 C s
217 11.925620 8 C s 14 -11.221900 1 C s
304 10.128434 11 C s 219 6.882075 8 C py
189 -6.836881 7 C px 190 6.792739 7 C py
101 6.399114 4 O s 276 6.425253 10 C px
Vector 125 Occ=0.000000D+00 E= 4.349167D-01
MO Center= -1.3D+00, 1.7D-01, -1.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 6.800804 5 C px 277 5.127964 10 C py
10 4.813673 1 C s 155 -4.196804 6 C s
160 -4.112239 6 C px 247 3.734303 9 C px
217 3.496954 8 C s 304 3.486321 11 C s
39 3.436957 2 C s 362 3.222313 13 O s
Vector 126 Occ=0.000000D+00 E= 4.415339D-01
MO Center= -1.3D-02, -1.4D-02, 1.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 17.407882 8 C s 188 12.340397 7 C s
160 -10.455218 6 C px 43 -10.050746 2 C s
130 -9.310619 5 C s 277 -8.892006 10 C py
159 -8.823927 6 C s 14 8.370166 1 C s
304 -8.005079 11 C s 126 6.736385 5 C s
Vector 127 Occ=0.000000D+00 E= 4.501176D-01
MO Center= -1.2D+00, 8.0D-01, -1.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 -7.882116 11 C s 188 7.659973 7 C s
72 6.072298 3 O s 131 5.883472 5 C px
217 5.532986 8 C s 242 -5.350648 9 C s
10 -5.305799 1 C s 248 -4.960395 9 C py
362 4.632235 13 O s 160 -4.234870 6 C px
Vector 128 Occ=0.000000D+00 E= 4.545236D-01
MO Center= 8.4D-01, 8.5D-01, 2.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 13.069167 11 C s 188 -10.530087 7 C s
242 6.139875 9 C s 247 6.053177 9 C px
217 -5.948326 8 C s 132 5.035932 5 C py
130 4.608450 5 C s 219 4.526042 8 C py
160 4.328241 6 C px 248 4.329922 9 C py
Vector 129 Occ=0.000000D+00 E= 4.771592D-01
MO Center= 3.7D-02, 4.9D-01, -1.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 8.788878 8 C s 14 -6.111623 1 C s
160 -5.967259 6 C px 189 -5.418626 7 C px
155 -4.847889 6 C s 43 4.662409 2 C s
159 -4.604321 6 C s 277 3.638370 10 C py
333 3.578789 12 O s 304 3.407338 11 C s
Vector 130 Occ=0.000000D+00 E= 4.777223D-01
MO Center= -2.1D-01, 1.4D-01, 9.1D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.120420 2 C s 14 -11.982096 1 C s
217 -8.499257 8 C s 160 7.024738 6 C px
72 -5.987248 3 O s 131 -5.481763 5 C px
155 4.997270 6 C s 101 -4.626324 4 O s
159 4.567096 6 C s 305 4.314896 11 C px
Vector 131 Occ=0.000000D+00 E= 4.868387D-01
MO Center= 1.4D-01, 2.3D-01, 1.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -29.691751 2 C s 14 29.150898 1 C s
217 25.320814 8 C s 160 -12.981809 6 C px
159 -10.827118 6 C s 44 10.463677 2 C px
188 10.282448 7 C s 304 -9.037748 11 C s
126 8.323508 5 C s 189 -7.019286 7 C px
Vector 132 Occ=0.000000D+00 E= 4.969764D-01
MO Center= 1.3D+00, -1.3D-01, 2.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 14.905020 11 C s 43 13.641411 2 C s
14 -10.515543 1 C s 188 -10.496576 7 C s
300 8.339625 11 C s 131 6.158131 5 C px
247 6.106064 9 C px 126 -5.758639 5 C s
333 -5.769376 12 O s 132 4.863918 5 C py
Vector 133 Occ=0.000000D+00 E= 5.044998D-01
MO Center= 5.7D-01, 3.8D-01, 3.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 20.536100 8 C s 159 -17.640895 6 C s
43 -10.958936 2 C s 300 10.263921 11 C s
14 9.832707 1 C s 189 -9.049338 7 C px
190 7.860037 7 C py 160 -7.589360 6 C px
219 7.518258 8 C py 161 -7.379389 6 C py
Vector 134 Occ=0.000000D+00 E= 5.078570D-01
MO Center= -2.8D-01, 3.2D-01, 2.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.854762 1 C s 43 -10.489381 2 C s
217 9.370873 8 C s 126 -7.821819 5 C s
159 -5.728286 6 C s 161 -5.726660 6 C py
190 5.362796 7 C py 277 -4.968429 10 C py
188 4.897314 7 C s 44 4.245844 2 C px
Vector 135 Occ=0.000000D+00 E= 5.169862D-01
MO Center= -4.7D-01, 6.6D-01, 1.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 21.962555 7 C s 304 -15.194125 11 C s
217 11.637078 8 C s 14 -11.303074 1 C s
43 10.273109 2 C s 130 -9.366383 5 C s
160 -9.300861 6 C px 131 8.268262 5 C px
10 -8.091882 1 C s 246 -7.833253 9 C s
Vector 136 Occ=0.000000D+00 E= 5.335734D-01
MO Center= 1.5D+00, 3.2D-01, 2.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 12.664530 9 C s 213 -9.506170 8 C s
184 7.230761 7 C s 271 -7.097175 10 C s
155 -6.413044 6 C s 101 6.266051 4 O s
131 6.131055 5 C px 190 -5.699731 7 C py
218 5.516225 8 C px 188 5.259869 7 C s
Vector 137 Occ=0.000000D+00 E= 5.372216D-01
MO Center= -2.5D-01, 2.4D-01, 3.8D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 15.942303 11 C s 188 -13.124735 7 C s
39 8.054583 2 C s 219 6.812152 8 C py
14 -6.053660 1 C s 247 5.640777 9 C px
159 -5.357967 6 C s 10 -4.788262 1 C s
213 -4.131075 8 C s 246 4.112956 9 C s
Vector 138 Occ=0.000000D+00 E= 5.470232D-01
MO Center= -1.7D+00, 2.9D-01, -2.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 7.877741 7 C s 304 -7.816809 11 C s
10 -6.214615 1 C s 159 5.302884 6 C s
219 -4.276846 8 C py 300 -3.690058 11 C s
247 -3.563721 9 C px 11 2.900131 1 C px
189 2.754094 7 C px 246 -2.730466 9 C s
Vector 139 Occ=0.000000D+00 E= 5.535364D-01
MO Center= -4.0D-01, 5.8D-01, -2.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.052213 1 C s 14 -5.429748 1 C s
131 -5.404094 5 C px 184 -4.095726 7 C s
126 -3.801533 5 C s 44 -3.743908 2 C px
217 -3.735089 8 C s 188 -3.582847 7 C s
155 3.403402 6 C s 130 3.360291 5 C s
Vector 140 Occ=0.000000D+00 E= 5.541480D-01
MO Center= -2.0D+00, 7.5D-01, 5.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 -9.561962 11 C s 188 9.336570 7 C s
159 6.107289 6 C s 10 4.993040 1 C s
219 -4.732247 8 C py 39 -4.451074 2 C s
247 -3.951140 9 C px 14 -3.890255 1 C s
275 3.489308 10 C s 380 -3.364731 14 H s
Vector 141 Occ=0.000000D+00 E= 5.614974D-01
MO Center= -8.0D-02, 3.2D-01, 2.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 21.442533 8 C s 159 -16.644026 6 C s
39 -11.347149 2 C s 189 -10.389295 7 C px
14 7.799317 1 C s 275 -7.057418 10 C s
300 6.940197 11 C s 190 6.891133 7 C py
219 6.894576 8 C py 161 -6.686439 6 C py
Vector 142 Occ=0.000000D+00 E= 5.656302D-01
MO Center= 1.2D+00, 5.0D-01, 7.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 15.111962 11 C s 188 -11.505735 7 C s
14 -8.640610 1 C s 159 -7.950228 6 C s
219 6.941881 8 C py 10 -5.627859 1 C s
44 -5.454902 2 C px 217 5.145366 8 C s
246 5.138813 9 C s 132 4.982994 5 C py
Vector 143 Occ=0.000000D+00 E= 5.781739D-01
MO Center= -1.3D+00, 4.5D-01, 5.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 21.353511 8 C s 39 14.127156 2 C s
188 11.159782 7 C s 159 -10.616869 6 C s
160 -10.372944 6 C px 189 -8.427040 7 C px
161 -7.799216 6 C py 14 -6.825188 1 C s
450 -6.518955 21 H s 10 -6.460086 1 C s
Vector 144 Occ=0.000000D+00 E= 5.841145D-01
MO Center= -1.2D+00, 7.0D-01, -8.5D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -8.047055 8 C s 14 7.955036 1 C s
126 7.782406 5 C s 39 -6.411558 2 C s
159 5.643995 6 C s 44 5.398623 2 C px
277 -5.122519 10 C py 190 -4.634549 7 C py
189 3.696082 7 C px 219 -3.676710 8 C py
Vector 145 Occ=0.000000D+00 E= 5.987012D-01
MO Center= 6.7D-01, 1.1D+00, 2.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 12.097154 7 C s 43 11.705555 2 C s
304 -11.598397 11 C s 14 -10.901055 1 C s
155 9.961474 6 C s 184 -9.562053 7 C s
159 6.603049 6 C s 213 6.408942 8 C s
219 -5.820501 8 C py 271 -5.517088 10 C s
Vector 146 Occ=0.000000D+00 E= 6.071549D-01
MO Center= 4.8D-01, 4.1D-01, 2.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 6.665493 11 C s 217 5.786260 8 C s
43 5.583956 2 C s 131 5.412572 5 C px
44 4.627727 2 C px 304 -3.967336 11 C s
160 -3.328064 6 C px 218 3.265849 8 C px
132 -3.119009 5 C py 188 2.842596 7 C s
Vector 147 Occ=0.000000D+00 E= 6.130435D-01
MO Center= 5.2D-01, 2.4D-01, 4.6D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.461746 1 C s 39 5.378452 2 C s
300 -5.317860 11 C s 43 -4.997538 2 C s
44 4.959520 2 C px 242 4.869756 9 C s
184 -4.693697 7 C s 159 -4.627860 6 C s
126 -4.162267 5 C s 218 -3.930130 8 C px
Vector 148 Occ=0.000000D+00 E= 6.253049D-01
MO Center= 1.3D+00, 7.2D-01, 2.1D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 11.690221 8 C s 159 -9.781655 6 C s
43 -7.445223 2 C s 213 -6.893994 8 C s
304 6.348105 11 C s 219 5.519009 8 C py
189 -5.478048 7 C px 126 -5.419447 5 C s
39 -5.208348 2 C s 184 5.112815 7 C s
Vector 149 Occ=0.000000D+00 E= 6.323988D-01
MO Center= 5.3D-01, 2.3D-01, 3.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.863369 1 C s 43 -11.551014 2 C s
213 -11.033837 8 C s 217 10.712676 8 C s
184 9.166621 7 C s 242 7.418248 9 C s
160 -6.993531 6 C px 450 -6.605417 21 H s
271 -5.806649 10 C s 155 5.091848 6 C s
Vector 150 Occ=0.000000D+00 E= 6.362806D-01
MO Center= -9.9D-02, 1.8D-01, 7.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.100749 1 C s 126 8.023318 5 C s
14 6.883520 1 C s 184 6.770419 7 C s
155 -6.647768 6 C s 39 -6.388312 2 C s
300 4.945661 11 C s 159 -3.976931 6 C s
213 -3.858953 8 C s 43 -3.756457 2 C s
Vector 151 Occ=0.000000D+00 E= 6.398434D-01
MO Center= 3.4D-01, 1.6D-01, 6.5D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.448718 1 C s 43 -13.187984 2 C s
304 -10.542958 11 C s 188 10.467261 7 C s
217 6.991278 8 C s 300 -6.978018 11 C s
39 -6.420408 2 C s 44 5.147140 2 C px
450 -5.074012 21 H s 362 4.920443 13 O s
Vector 152 Occ=0.000000D+00 E= 6.442221D-01
MO Center= 1.2D+00, 8.1D-01, 5.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 11.661617 11 C s 131 9.585336 5 C px
190 9.337409 7 C py 159 -9.279908 6 C s
247 7.772215 9 C px 188 -7.122651 7 C s
218 -6.787846 8 C px 160 -6.382630 6 C px
43 5.882410 2 C s 217 5.323931 8 C s
Vector 153 Occ=0.000000D+00 E= 6.493543D-01
MO Center= 2.2D-01, 3.1D-01, 1.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.294191 1 C s 43 -13.653995 2 C s
304 -11.920344 11 C s 159 11.803699 6 C s
217 -10.648486 8 C s 190 -10.238356 7 C py
160 8.016132 6 C px 10 7.041878 1 C s
213 6.718565 8 C s 155 -6.682407 6 C s
Vector 154 Occ=0.000000D+00 E= 6.567318D-01
MO Center= -9.9D-01, 6.1D-01, -1.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 26.512266 1 C s 43 -17.565451 2 C s
217 9.743360 8 C s 159 -9.389554 6 C s
44 8.094439 2 C px 188 -7.898046 7 C s
190 7.728534 7 C py 10 7.364155 1 C s
304 6.864228 11 C s 160 -5.971895 6 C px
Vector 155 Occ=0.000000D+00 E= 6.707325D-01
MO Center= 1.4D+00, 1.0D+00, 2.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 10.473541 8 C px 14 9.451115 1 C s
161 -9.290945 6 C py 184 -7.406885 7 C s
304 -7.011057 11 C s 188 6.449207 7 C s
242 6.400259 9 C s 247 -6.073199 9 C px
43 -5.482237 2 C s 430 -5.342854 19 H s
Vector 156 Occ=0.000000D+00 E= 6.735742D-01
MO Center= 6.3D-01, 1.2D-02, -4.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.594738 2 C s 217 12.629687 8 C s
14 -11.159228 1 C s 159 -7.261182 6 C s
189 -7.109904 7 C px 160 -6.627169 6 C px
248 -5.829925 9 C py 242 5.540814 9 C s
39 5.406529 2 C s 131 5.294920 5 C px
Vector 157 Occ=0.000000D+00 E= 6.766685D-01
MO Center= 1.1D+00, -1.4D-01, 5.8D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 14.710128 8 C s 14 13.436785 1 C s
159 -11.190070 6 C s 189 -9.895521 7 C px
219 9.888420 8 C py 39 -9.087717 2 C s
126 -7.621138 5 C s 43 -7.522781 2 C s
247 7.541196 9 C px 131 7.426270 5 C px
Vector 158 Occ=0.000000D+00 E= 6.786453D-01
MO Center= 3.0D-01, 6.2D-01, -2.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 15.779878 8 C s 159 -11.708563 6 C s
213 -11.317999 8 C s 189 -8.591481 7 C px
39 5.936807 2 C s 155 5.949598 6 C s
160 -4.936438 6 C px 132 -4.773323 5 C py
275 -4.573557 10 C s 219 4.533950 8 C py
Vector 159 Occ=0.000000D+00 E= 6.928531D-01
MO Center= 1.1D+00, 6.1D-02, 2.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.933137 5 C s 188 10.159596 7 C s
300 9.297740 11 C s 242 9.191577 9 C s
248 -8.136609 9 C py 184 -7.979099 7 C s
43 -7.895178 2 C s 218 -7.023430 8 C px
304 -7.031084 11 C s 276 -6.504655 10 C px
Vector 160 Occ=0.000000D+00 E= 6.947236D-01
MO Center= 6.1D-01, 5.5D-01, -9.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.597923 1 C s 43 -12.415563 2 C s
155 7.120632 6 C s 44 5.695899 2 C px
213 -4.934192 8 C s 131 -4.506338 5 C px
161 4.454586 6 C py 271 4.152529 10 C s
217 -3.996699 8 C s 218 -3.818754 8 C px
Vector 161 Occ=0.000000D+00 E= 7.027491D-01
MO Center= 7.6D-01, 7.0D-01, 2.1D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -6.244631 8 C s 155 5.754957 6 C s
126 -4.991879 5 C s 131 -4.213832 5 C px
450 4.220244 21 H s 271 4.115475 10 C s
39 -4.040309 2 C s 188 -3.754586 7 C s
10 3.547832 1 C s 300 -3.442868 11 C s
Vector 162 Occ=0.000000D+00 E= 7.091921D-01
MO Center= 9.3D-01, -1.9D-01, 3.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 16.517315 11 C s 242 9.767425 9 C s
362 -9.794415 13 O s 271 -9.735274 10 C s
184 -9.578360 7 C s 450 6.675530 21 H s
277 -5.840210 10 C py 190 -5.184820 7 C py
188 4.392950 7 C s 126 -4.329610 5 C s
Vector 163 Occ=0.000000D+00 E= 7.188553D-01
MO Center= 1.2D+00, 5.7D-02, 1.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 18.822990 8 C s 160 -15.232702 6 C px
188 14.503056 7 C s 213 -10.599977 8 C s
304 -10.598930 11 C s 130 -10.072358 5 C s
300 -9.855153 11 C s 276 -8.757551 10 C px
159 -8.528223 6 C s 218 -8.368292 8 C px
Vector 164 Occ=0.000000D+00 E= 7.255128D-01
MO Center= 4.6D-02, 1.4D-01, -8.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.275684 2 C s 126 4.976215 5 C s
271 4.906715 10 C s 155 -4.586670 6 C s
362 4.410407 13 O s 131 4.266586 5 C px
184 4.039239 7 C s 450 -3.504303 21 H s
10 -3.278334 1 C s 217 3.274105 8 C s
Vector 165 Occ=0.000000D+00 E= 7.418062D-01
MO Center= -3.3D-01, 5.0D-02, 2.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.834691 1 C s 43 -9.042900 2 C s
304 -8.348025 11 C s 188 6.773792 7 C s
10 -6.203312 1 C s 271 5.837968 10 C s
242 -5.795546 9 C s 217 5.176197 8 C s
362 4.704819 13 O s 160 -4.486005 6 C px
Vector 166 Occ=0.000000D+00 E= 7.523464D-01
MO Center= 6.0D-01, -1.4D-01, -1.0D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.645116 2 C s 131 7.134099 5 C px
271 -6.480497 10 C s 155 5.424963 6 C s
10 -4.005494 1 C s 242 -3.785350 9 C s
301 3.743951 11 C px 159 -3.720098 6 C s
130 -3.599700 5 C s 213 3.590074 8 C s
Vector 167 Occ=0.000000D+00 E= 7.560816D-01
MO Center= 1.2D+00, -6.3D-02, 1.3D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.964130 1 C s 43 -7.220847 2 C s
217 -6.485891 8 C s 271 -5.309198 10 C s
160 5.091692 6 C px 450 5.070354 21 H s
188 -3.797097 7 C s 159 3.195135 6 C s
130 3.022587 5 C s 302 2.960091 11 C py
Vector 168 Occ=0.000000D+00 E= 7.644449D-01
MO Center= 4.4D-01, -8.6D-01, 2.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 8.419811 11 C s 188 -7.834513 7 C s
14 7.706401 1 C s 302 -7.496755 11 C py
184 6.447633 7 C s 273 -6.006491 10 C py
272 -5.553324 10 C px 43 -5.398075 2 C s
243 -5.034694 9 C px 213 -4.398084 8 C s
Vector 169 Occ=0.000000D+00 E= 7.742824D-01
MO Center= -6.7D-01, 1.5D-01, 1.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 20.798396 8 C s 159 -13.809997 6 C s
10 -13.479095 1 C s 160 -13.099340 6 C px
190 9.624386 7 C py 39 8.701849 2 C s
304 8.337071 11 C s 218 -7.971646 8 C px
189 -7.607590 7 C px 102 -7.440233 4 O px
Vector 170 Occ=0.000000D+00 E= 7.845655D-01
MO Center= -5.4D-01, 3.9D-01, 8.1D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 8.638953 7 C s 242 8.122559 9 C s
304 -8.162251 11 C s 126 7.804900 5 C s
271 -7.121757 10 C s 213 -5.483275 8 C s
190 -5.347887 7 C py 132 -5.166223 5 C py
39 -5.050167 2 C s 276 -4.951426 10 C px
Vector 171 Occ=0.000000D+00 E= 8.007625D-01
MO Center= 1.3D+00, 6.9D-01, 2.8D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.365652 5 C s 242 10.343399 9 C s
159 9.521159 6 C s 188 7.810722 7 C s
304 -7.747539 11 C s 271 -7.705318 10 C s
39 7.398627 2 C s 184 7.224473 7 C s
155 -6.838732 6 C s 217 -6.354113 8 C s
Vector 172 Occ=0.000000D+00 E= 8.030015D-01
MO Center= 1.1D+00, 3.0D-01, 1.6D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -10.501583 6 C s 126 10.097260 5 C s
271 -8.309667 10 C s 188 5.775873 7 C s
14 -5.678160 1 C s 184 5.646678 7 C s
159 5.488464 6 C s 247 -5.252166 9 C px
304 -5.103075 11 C s 213 -4.950010 8 C s
Vector 173 Occ=0.000000D+00 E= 8.226114D-01
MO Center= 5.9D-01, 5.9D-01, 2.0D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 17.730139 8 C s 126 13.308041 5 C s
159 -10.448009 6 C s 160 -10.477960 6 C px
101 -9.960916 4 O s 39 8.566716 2 C s
189 -8.097093 7 C px 271 -6.808163 10 C s
10 -6.764462 1 C s 14 -6.592510 1 C s
Vector 174 Occ=0.000000D+00 E= 8.406672D-01
MO Center= -4.8D-01, 9.5D-02, 6.3D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -9.446943 10 C s 101 8.909347 4 O s
217 8.645195 8 C s 39 -5.669608 2 C s
160 -5.568614 6 C px 10 4.511377 1 C s
43 -4.449992 2 C s 185 4.183671 7 C px
41 4.068511 2 C py 156 3.981579 6 C px
Vector 175 Occ=0.000000D+00 E= 8.606756D-01
MO Center= -1.1D+00, 1.1D-01, 3.2D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.881745 2 C s 14 -7.020915 1 C s
188 4.843102 7 C s 10 4.737965 1 C s
300 -3.824183 11 C s 242 -3.356081 9 C s
40 3.294039 2 C px 304 -3.224312 11 C s
271 3.191680 10 C s 450 -2.740994 21 H s
Vector 176 Occ=0.000000D+00 E= 8.664822D-01
MO Center= -1.1D-01, -2.5D-01, 1.6D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 14.640910 8 C s 188 12.435528 7 C s
304 -10.473508 11 C s 43 -9.658480 2 C s
39 -9.250553 2 C s 160 -9.025365 6 C px
362 8.999131 13 O s 10 7.299056 1 C s
301 7.140447 11 C px 300 -5.127735 11 C s
Vector 177 Occ=0.000000D+00 E= 8.751450D-01
MO Center= -1.9D+00, 4.6D-02, -9.0D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.529675 2 C s 10 5.825158 1 C s
450 5.732500 21 H s 101 -5.441077 4 O s
14 -5.350637 1 C s 362 -5.055640 13 O s
131 4.848394 5 C px 155 3.593398 6 C s
40 3.467315 2 C px 104 3.310827 4 O pz
Vector 178 Occ=0.000000D+00 E= 8.874668D-01
MO Center= -1.0D+00, 2.7D-01, -4.5D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 8.201942 5 C py 272 -8.225572 10 C px
155 -6.850994 6 C s 217 6.621617 8 C s
242 5.591414 9 C s 159 -4.945475 6 C s
304 4.666732 11 C s 300 4.241833 11 C s
160 -4.066737 6 C px 184 3.896436 7 C s
Vector 179 Occ=0.000000D+00 E= 8.922530D-01
MO Center= 3.4D-01, -4.0D-01, 2.4D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.192323 6 C s 217 -4.999899 8 C s
14 4.840230 1 C s 159 3.613549 6 C s
160 3.576784 6 C px 126 -3.558368 5 C s
301 3.568140 11 C px 271 3.449321 10 C s
44 3.396886 2 C px 128 -3.391517 5 C py
Vector 180 Occ=0.000000D+00 E= 8.992046D-01
MO Center= 6.8D-01, 2.5D-01, 1.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 14.336174 10 C s 155 -8.126899 6 C s
300 -7.695578 11 C s 126 5.482140 5 C s
242 -5.479210 9 C s 243 5.244108 9 C px
273 -4.783159 10 C py 301 -4.684950 11 C px
131 -4.211613 5 C px 186 -4.057576 7 C py
Vector 181 Occ=0.000000D+00 E= 9.383893D-01
MO Center= 2.0D-01, 2.1D-01, 1.8D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 9.981259 8 C s 271 9.315798 10 C s
14 7.740807 1 C s 155 -7.696306 6 C s
43 -6.855025 2 C s 39 -6.551159 2 C s
128 5.792719 5 C py 101 5.474310 4 O s
188 5.424731 7 C s 160 -5.199871 6 C px
Vector 182 Occ=0.000000D+00 E= 9.557113D-01
MO Center= -7.8D-01, -6.0D-02, 8.5D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 7.360811 8 C s 188 6.339073 7 C s
160 -5.813210 6 C px 131 5.407545 5 C px
304 -4.384892 11 C s 101 -4.362607 4 O s
130 -4.027606 5 C s 276 -3.840971 10 C px
132 -3.609917 5 C py 242 3.616407 9 C s
Vector 183 Occ=0.000000D+00 E= 9.592127D-01
MO Center= 2.6D-01, 3.2D-01, 2.3D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.393377 4 O s 242 -5.614358 9 C s
272 5.642365 10 C px 14 5.343784 1 C s
243 5.097309 9 C px 128 -4.997196 5 C py
156 -4.863180 6 C px 127 4.485433 5 C px
214 -4.382451 8 C px 304 -4.179842 11 C s
Vector 184 Occ=0.000000D+00 E= 9.683652D-01
MO Center= -3.8D-01, 5.5D-01, 2.6D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.765082 5 C s 273 -7.585407 10 C py
127 6.755075 5 C px 271 -6.057070 10 C s
272 5.082196 10 C px 128 -5.016535 5 C py
188 4.420171 7 C s 362 -4.351135 13 O s
304 -3.647294 11 C s 450 3.359116 21 H s
Vector 185 Occ=0.000000D+00 E= 9.824708D-01
MO Center= 5.9D-01, 2.8D-01, 1.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -7.401834 9 C s 126 7.239464 5 C s
272 6.152841 10 C px 213 4.831614 8 C s
217 4.842563 8 C s 243 4.338913 9 C px
101 -3.934660 4 O s 188 3.819785 7 C s
214 -3.565197 8 C px 160 -3.530773 6 C px
Vector 186 Occ=0.000000D+00 E= 9.857984D-01
MO Center= -1.7D-01, 6.2D-01, 1.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.465725 5 C s 43 -7.462541 2 C s
14 6.653881 1 C s 242 -5.746761 9 C s
271 -5.677506 10 C s 272 5.384764 10 C px
128 -5.245665 5 C py 217 4.365484 8 C s
156 -4.228368 6 C px 159 -4.109360 6 C s
Vector 187 Occ=0.000000D+00 E= 1.013684D+00
MO Center= 2.1D-01, -4.2D-01, 1.6D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 10.524277 10 C px 188 6.993124 7 C s
301 -6.237192 11 C px 128 -6.109410 5 C py
101 -5.712501 4 O s 243 5.589067 9 C px
304 -5.596470 11 C s 126 5.370627 5 C s
362 -5.297681 13 O s 217 5.237671 8 C s
Vector 188 Occ=0.000000D+00 E= 1.025683D+00
MO Center= -1.2D+00, 7.0D-02, 2.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.160145 2 C s 14 -6.895531 1 C s
39 5.079901 2 C s 300 4.546928 11 C s
126 4.233177 5 C s 304 -4.078908 11 C s
101 -3.934181 4 O s 272 3.925082 10 C px
159 3.828801 6 C s 10 -3.773761 1 C s
Vector 189 Occ=0.000000D+00 E= 1.028524D+00
MO Center= 4.2D-01, -1.5D-02, 1.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.037567 7 C s 213 -4.486149 8 C s
242 4.253197 9 C s 271 -4.135132 10 C s
300 3.958193 11 C s 214 3.643118 8 C px
155 -3.013446 6 C s 186 -2.950284 7 C py
243 -2.861705 9 C px 329 -2.457691 12 O s
Vector 190 Occ=0.000000D+00 E= 1.033608D+00
MO Center= -1.4D-01, -3.1D-01, 4.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 14.060709 10 C s 184 -10.197937 7 C s
126 -7.805684 5 C s 213 7.585168 8 C s
155 6.531562 6 C s 300 -6.261347 11 C s
43 -5.622362 2 C s 304 -5.630763 11 C s
242 -5.479418 9 C s 186 4.985153 7 C py
Vector 191 Occ=0.000000D+00 E= 1.036536D+00
MO Center= -2.0D-01, 3.0D-01, 4.9D-03, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 11.727834 5 C s 272 10.393586 10 C px
128 -8.570498 5 C py 242 -8.227941 9 C s
273 -7.967492 10 C py 155 6.305167 6 C s
184 -5.367127 7 C s 301 -4.009785 11 C px
243 3.400213 9 C px 271 -3.376498 10 C s
Vector 192 Occ=0.000000D+00 E= 1.064222D+00
MO Center= 5.4D-01, 1.9D-01, 4.2D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.954704 5 C s 39 3.853919 2 C s
101 -3.255335 4 O s 300 -2.778062 11 C s
97 -2.642614 4 O s 155 -2.636278 6 C s
131 2.064580 5 C px 273 -2.074469 10 C py
333 1.996298 12 O s 217 1.909949 8 C s
Vector 193 Occ=0.000000D+00 E= 1.066423D+00
MO Center= 1.0D+00, -5.2D-01, 9.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 5.029733 10 C s 300 -4.155536 11 C s
101 -3.467907 4 O s 217 3.420135 8 C s
184 -2.303038 7 C s 243 2.099831 9 C px
362 2.071795 13 O s 10 2.002382 1 C s
333 2.002098 12 O s 188 1.837770 7 C s
Vector 194 Occ=0.000000D+00 E= 1.081532D+00
MO Center= -8.8D-01, -2.5D-01, 1.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 5.793208 5 C px 213 4.235061 8 C s
155 3.107217 6 C s 271 -3.025967 10 C s
272 -2.839363 10 C px 44 2.738885 2 C px
159 -2.741526 6 C s 160 -2.750785 6 C px
217 2.701582 8 C s 12 2.598408 1 C py
Vector 195 Occ=0.000000D+00 E= 1.089986D+00
MO Center= 8.7D-01, 3.8D-01, 2.3D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.371082 1 C s 43 -8.297022 2 C s
271 -6.459839 10 C s 242 6.088555 9 C s
304 -4.693284 11 C s 44 4.414521 2 C px
126 4.223608 5 C s 358 -3.446785 13 O s
155 3.361489 6 C s 300 2.617191 11 C s
Vector 196 Occ=0.000000D+00 E= 1.095267D+00
MO Center= 2.0D-01, -8.7D-01, -1.8D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 13.720001 8 C s 242 -12.014825 9 C s
159 -9.874262 6 C s 300 9.759963 11 C s
272 8.034152 10 C px 160 -6.591960 6 C px
189 -6.357113 7 C px 219 4.772854 8 C py
273 4.602832 10 C py 14 -4.301068 1 C s
Vector 197 Occ=0.000000D+00 E= 1.100854D+00
MO Center= 2.8D-01, 6.4D-01, -1.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.057773 5 C s 155 -8.103283 6 C s
184 7.009463 7 C s 43 -6.182673 2 C s
14 6.099603 1 C s 213 -5.780046 8 C s
271 -5.591393 10 C s 273 -3.905089 10 C py
72 -3.645704 3 O s 44 3.598010 2 C px
Vector 198 Occ=0.000000D+00 E= 1.109528D+00
MO Center= -2.9D-01, 7.4D-01, -2.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.518754 5 C s 271 -5.795794 10 C s
72 -4.380359 3 O s 217 -4.317260 8 C s
184 3.773266 7 C s 14 3.616394 1 C s
159 3.443043 6 C s 155 -3.146382 6 C s
44 2.928737 2 C px 189 2.930128 7 C px
Vector 199 Occ=0.000000D+00 E= 1.118130D+00
MO Center= -9.6D-01, 6.7D-01, -4.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.396170 5 C s 273 -6.445466 10 C py
127 5.861326 5 C px 217 -4.571345 8 C s
72 4.465591 3 O s 300 -4.360573 11 C s
159 4.321056 6 C s 304 -4.073703 11 C s
155 -3.837027 6 C s 39 -3.542997 2 C s
Vector 200 Occ=0.000000D+00 E= 1.122244D+00
MO Center= -1.7D-01, 5.2D-01, 5.0D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.215958 5 C s 273 -8.582207 10 C py
271 -8.494476 10 C s 127 8.241495 5 C px
43 -7.822835 2 C s 300 -7.124819 11 C s
155 -6.614919 6 C s 14 6.397151 1 C s
157 4.301389 6 C py 362 -3.077297 13 O s
Vector 201 Occ=0.000000D+00 E= 1.135038D+00
MO Center= -1.2D-01, 1.4D-01, 3.6D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -22.104623 9 C s 213 21.450177 8 C s
184 -19.132810 7 C s 155 17.874864 6 C s
271 14.122924 10 C s 126 -10.613752 5 C s
214 -10.154651 8 C px 244 -8.503555 9 C py
186 8.415587 7 C py 127 -7.911562 5 C px
Vector 202 Occ=0.000000D+00 E= 1.143228D+00
MO Center= -5.5D-01, 1.0D+00, -3.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.047966 7 C s 10 -6.320442 1 C s
155 -6.078569 6 C s 126 5.720034 5 C s
188 4.797714 7 C s 271 -4.697670 10 C s
304 -4.147567 11 C s 213 -3.915378 8 C s
130 -3.498418 5 C s 131 3.435303 5 C px
Vector 203 Occ=0.000000D+00 E= 1.146940D+00
MO Center= -8.7D-02, -1.1D+00, -9.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -15.434784 7 C s 155 15.085133 6 C s
242 -14.955618 9 C s 213 14.644431 8 C s
271 7.952250 10 C s 126 -7.233380 5 C s
214 -7.067431 8 C px 186 6.550395 7 C py
272 5.575662 10 C px 244 -4.964914 9 C py
Vector 204 Occ=0.000000D+00 E= 1.152682D+00
MO Center= -2.6D-01, -8.8D-01, 6.9D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 10.305326 13 O s 217 8.843860 8 C s
304 8.790338 11 C s 159 -8.309260 6 C s
272 -6.106178 10 C px 126 -5.795232 5 C s
271 5.713046 10 C s 128 4.862780 5 C py
189 -4.635028 7 C px 188 -4.444362 7 C s
Vector 205 Occ=0.000000D+00 E= 1.164355D+00
MO Center= 3.9D-01, -2.8D-01, -1.1D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 13.351150 11 C s 155 -10.936242 6 C s
213 -10.985156 8 C s 271 -7.979467 10 C s
242 7.562125 9 C s 126 5.663780 5 C s
214 5.269371 8 C px 43 5.158497 2 C s
184 5.154952 7 C s 273 4.553224 10 C py
Vector 206 Occ=0.000000D+00 E= 1.173654D+00
MO Center= -1.5D+00, 4.8D-01, -1.7D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 12.208221 5 C s 242 10.744422 9 C s
213 -9.080295 8 C s 155 -8.654053 6 C s
217 7.425690 8 C s 39 5.625499 2 C s
160 -5.029738 6 C px 271 -4.808190 10 C s
244 4.641805 9 C py 159 -4.472514 6 C s
Vector 207 Occ=0.000000D+00 E= 1.177371D+00
MO Center= 2.3D-01, -1.7D+00, -1.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 10.516318 6 C s 184 -8.090448 7 C s
271 7.343099 10 C s 213 6.947789 8 C s
333 -6.147845 12 O s 242 -6.063762 9 C s
217 5.308430 8 C s 305 5.316961 11 C px
362 4.851408 13 O s 159 -4.188939 6 C s
Vector 208 Occ=0.000000D+00 E= 1.190773D+00
MO Center= -4.6D-01, -4.7D-01, -1.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 14.977681 6 C s 126 -12.110883 5 C s
242 -12.037793 9 C s 213 11.545801 8 C s
184 -11.114202 7 C s 271 9.455904 10 C s
157 -6.545204 6 C py 186 6.201844 7 C py
188 -5.771847 7 C s 214 -5.059989 8 C px
Vector 209 Occ=0.000000D+00 E= 1.198049D+00
MO Center= 2.5D-01, -1.0D+00, -3.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 21.570701 9 C s 155 -19.525331 6 C s
184 17.177543 7 C s 271 -14.949082 10 C s
213 -12.743977 8 C s 126 9.944449 5 C s
127 8.495926 5 C px 272 -8.303092 10 C px
243 -7.341621 9 C px 304 7.109108 11 C s
Vector 210 Occ=0.000000D+00 E= 1.201552D+00
MO Center= 8.5D-01, -2.2D-01, 5.7D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -6.154438 10 C s 213 5.745878 8 C s
242 5.420533 9 C s 184 5.156581 7 C s
156 -4.132022 6 C px 243 -3.951294 9 C px
238 -3.574101 9 C s 155 -3.492236 6 C s
215 -3.141089 8 C py 273 -2.843616 10 C py
Vector 211 Occ=0.000000D+00 E= 1.209438D+00
MO Center= 5.4D-03, -1.8D-01, -8.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 11.382753 9 C s 155 -10.304067 6 C s
271 6.566397 10 C s 272 -6.470599 10 C px
128 5.307183 5 C py 39 5.061285 2 C s
304 4.813111 11 C s 14 4.447407 1 C s
43 -4.323389 2 C s 126 4.032615 5 C s
Vector 212 Occ=0.000000D+00 E= 1.221798D+00
MO Center= -1.4D+00, 6.9D-01, -2.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.657135 1 C s 43 -12.507294 2 C s
217 8.913691 8 C s 184 7.449336 7 C s
126 7.258124 5 C s 271 -6.270901 10 C s
128 -5.044524 5 C py 273 -5.059227 10 C py
159 -4.681421 6 C s 68 -4.476127 3 O s
Vector 213 Occ=0.000000D+00 E= 1.227298D+00
MO Center= 5.0D-01, 4.6D-01, 1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 23.186412 5 C s 213 -23.172486 8 C s
184 17.948603 7 C s 273 -10.485672 10 C py
242 9.451293 9 C s 214 8.347702 8 C px
186 -8.128160 7 C py 244 7.979790 9 C py
271 -7.839717 10 C s 155 -6.684585 6 C s
Vector 214 Occ=0.000000D+00 E= 1.237353D+00
MO Center= -9.2D-01, 8.4D-01, 7.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 17.240453 5 C s 213 -13.780760 8 C s
242 10.616409 9 C s 14 9.287201 1 C s
271 -7.627195 10 C s 273 -6.158537 10 C py
300 -5.771961 11 C s 43 -5.546541 2 C s
155 -5.553951 6 C s 127 5.331102 5 C px
Vector 215 Occ=0.000000D+00 E= 1.237874D+00
MO Center= 9.2D-03, 1.4D-02, -1.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 24.279708 10 C s 184 -20.236019 7 C s
155 17.211779 6 C s 213 15.901888 8 C s
126 -14.906270 5 C s 242 -12.599133 9 C s
214 -7.597678 8 C px 300 -7.505576 11 C s
156 6.012630 6 C px 185 5.851941 7 C px
Vector 216 Occ=0.000000D+00 E= 1.252523D+00
MO Center= -2.4D-01, 3.7D-01, -1.2D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 17.307963 5 C s 273 -13.915372 10 C py
300 -12.106837 11 C s 155 -9.861696 6 C s
213 -9.027498 8 C s 127 8.359915 5 C px
242 7.464529 9 C s 39 -7.064684 2 C s
302 -6.283707 11 C py 184 6.156223 7 C s
Vector 217 Occ=0.000000D+00 E= 1.270646D+00
MO Center= -3.9D-01, -9.5D-03, 3.1D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.799528 8 C s 126 5.200847 5 C s
217 -4.845433 8 C s 159 4.358260 6 C s
450 -4.249542 21 H s 304 -3.856100 11 C s
10 -3.816748 1 C s 300 -3.671662 11 C s
128 -3.504218 5 C py 188 3.004560 7 C s
Vector 218 Occ=0.000000D+00 E= 1.275341D+00
MO Center= 4.4D-01, 5.9D-01, 1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 12.023051 7 C s 155 -8.819051 6 C s
271 -7.558153 10 C s 14 7.026933 1 C s
10 5.829531 1 C s 188 -5.715196 7 C s
156 -5.610681 6 C px 217 -5.427166 8 C s
185 -4.557506 7 C px 243 -4.331139 9 C px
Vector 219 Occ=0.000000D+00 E= 1.287296D+00
MO Center= 2.6D-01, 4.6D-01, 2.6D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.336986 1 C s 242 7.996632 9 C s
43 -5.040807 2 C s 155 -5.055111 6 C s
217 -5.024956 8 C s 44 4.996355 2 C px
215 4.502538 8 C py 185 -3.918882 7 C px
127 3.803290 5 C px 159 3.563159 6 C s
Vector 220 Occ=0.000000D+00 E= 1.299446D+00
MO Center= 8.6D-02, -3.3D-01, 1.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 14.248738 7 C s 304 -11.964839 11 C s
271 10.824362 10 C s 184 -8.473655 7 C s
128 6.955458 5 C py 277 -6.650050 10 C py
155 -5.684673 6 C s 213 5.658859 8 C s
219 -5.609735 8 C py 246 -5.616359 9 C s
Vector 221 Occ=0.000000D+00 E= 1.305319D+00
MO Center= 7.4D-01, 3.1D-01, 6.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.338332 5 C s 271 -9.399605 10 C s
39 -7.724002 2 C s 213 -7.598045 8 C s
215 7.052272 8 C py 244 6.645951 9 C py
242 6.004131 9 C s 272 5.498648 10 C px
185 -5.348035 7 C px 188 5.244012 7 C s
Vector 222 Occ=0.000000D+00 E= 1.320899D+00
MO Center= 6.3D-01, -4.4D-01, 1.4D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 19.695823 5 C s 271 -15.060708 10 C s
300 -14.953779 11 C s 242 9.726889 9 C s
217 -9.540756 8 C s 159 9.460004 6 C s
273 -8.059864 10 C py 14 -7.365775 1 C s
188 6.908081 7 C s 219 -6.025289 8 C py
Vector 223 Occ=0.000000D+00 E= 1.326233D+00
MO Center= 7.3D-01, 4.8D-01, 2.3D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 16.560132 5 C s 271 -6.360480 10 C s
217 -6.156096 8 C s 10 -4.426249 1 C s
101 -4.301018 4 O s 128 -4.316227 5 C py
159 4.290290 6 C s 329 -4.048562 12 O s
273 -3.832583 10 C py 122 -3.738294 5 C s
Vector 224 Occ=0.000000D+00 E= 1.335557D+00
MO Center= 9.1D-01, 5.6D-01, 2.8D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 10.630070 6 C s 184 -10.122740 7 C s
213 7.804213 8 C s 43 -6.319052 2 C s
14 5.650747 1 C s 39 -5.661026 2 C s
128 -4.734840 5 C py 127 -4.164923 5 C px
186 3.833204 7 C py 304 -3.620597 11 C s
Vector 225 Occ=0.000000D+00 E= 1.342391D+00
MO Center= -1.6D-03, 3.6D-01, 2.0D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -19.378553 10 C s 126 18.113233 5 C s
184 16.655852 7 C s 127 15.907861 5 C px
273 -12.828322 10 C py 155 -12.613883 6 C s
213 -12.524657 8 C s 39 8.401220 2 C s
97 7.802471 4 O s 156 -7.645009 6 C px
Vector 226 Occ=0.000000D+00 E= 1.355517D+00
MO Center= -1.0D+00, 5.9D-01, -3.7D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 6.749093 10 C s 39 -5.230258 2 C s
304 -4.287924 11 C s 159 3.972350 6 C s
217 -3.947349 8 C s 127 -3.890472 5 C px
126 -3.790507 5 C s 131 -3.586548 5 C px
14 -3.464662 1 C s 10 -3.060824 1 C s
Vector 227 Occ=0.000000D+00 E= 1.358074D+00
MO Center= 9.5D-01, 5.3D-01, 1.6D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.409667 7 C s 188 -4.897928 7 C s
213 4.121876 8 C s 304 4.117180 11 C s
156 -4.044500 6 C px 97 -3.959927 4 O s
217 -3.842732 8 C s 242 -3.682068 9 C s
155 3.543875 6 C s 244 -3.491323 9 C py
Vector 228 Occ=0.000000D+00 E= 1.366477D+00
MO Center= 1.3D+00, 5.8D-01, 3.2D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -11.866189 9 C s 213 11.688160 8 C s
155 -7.386286 6 C s 14 -6.076014 1 C s
43 5.266569 2 C s 244 -5.156477 9 C py
10 -4.925782 1 C s 300 4.700416 11 C s
39 -4.034711 2 C s 215 -3.631118 8 C py
Vector 229 Occ=0.000000D+00 E= 1.374120D+00
MO Center= 7.5D-01, 5.0D-01, 1.4D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 10.869139 10 C s 155 -6.242990 6 C s
300 -5.146122 11 C s 156 -4.732639 6 C px
39 4.490435 2 C s 185 -4.431993 7 C px
217 -3.890983 8 C s 242 -3.755884 9 C s
184 3.638232 7 C s 159 3.291212 6 C s
Vector 230 Occ=0.000000D+00 E= 1.385460D+00
MO Center= 7.8D-01, 7.1D-02, 1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 10.336408 7 C s 215 10.040491 8 C py
213 -9.688701 8 C s 185 -9.621953 7 C px
156 -9.242607 6 C px 244 8.396741 9 C py
242 8.195918 9 C s 273 -8.131959 10 C py
217 -7.583316 8 C s 159 6.713930 6 C s
Vector 231 Occ=0.000000D+00 E= 1.401627D+00
MO Center= 4.4D-01, 1.9D-01, 1.4D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 19.593039 10 C s 242 -14.069500 9 C s
155 -13.103102 6 C s 126 7.709339 5 C s
217 -7.184590 8 C s 243 6.594260 9 C px
273 6.176191 10 C py 101 -5.555436 4 O s
128 5.257900 5 C py 188 -5.256469 7 C s
Vector 232 Occ=0.000000D+00 E= 1.410398D+00
MO Center= 9.9D-02, -1.6D-02, 9.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.360693 7 C s 39 -7.087979 2 C s
128 -4.659621 5 C py 188 -4.298537 7 C s
271 4.090184 10 C s 272 4.089578 10 C px
14 3.996573 1 C s 248 3.616459 9 C py
217 -3.324611 8 C s 180 -3.263886 7 C s
Vector 233 Occ=0.000000D+00 E= 1.417683D+00
MO Center= -4.3D-01, 9.2D-01, -1.4D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 13.008693 8 C s 155 11.820629 6 C s
242 -11.133641 9 C s 39 8.583578 2 C s
184 -6.673687 7 C s 186 6.448769 7 C py
128 -6.126983 5 C py 272 5.655114 10 C px
43 -5.247124 2 C s 157 -5.249392 6 C py
Vector 234 Occ=0.000000D+00 E= 1.425112D+00
MO Center= 2.5D-01, -6.7D-02, 4.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 12.974210 8 C s 242 -11.843030 9 C s
126 11.034683 5 C s 184 -10.571531 7 C s
214 -5.708765 8 C px 272 4.362842 10 C px
186 3.528289 7 C py 39 -3.467455 2 C s
273 -3.213524 10 C py 127 3.124431 5 C px
Vector 235 Occ=0.000000D+00 E= 1.432107D+00
MO Center= -1.5D+00, 7.7D-01, 4.4D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.471585 8 C s 271 -5.583542 10 C s
10 5.302142 1 C s 272 -5.314632 10 C px
14 5.261559 1 C s 126 4.614204 5 C s
243 -3.223607 9 C px 358 3.178227 13 O s
97 -2.982131 4 O s 39 -2.948141 2 C s
Vector 236 Occ=0.000000D+00 E= 1.434407D+00
MO Center= -1.5D+00, 4.6D-01, -1.3D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -9.709667 8 C s 184 8.836511 7 C s
271 7.493845 10 C s 273 5.636406 10 C py
217 5.047538 8 C s 127 -4.977527 5 C px
128 4.309020 5 C py 97 -4.089582 4 O s
186 -3.954570 7 C py 215 -3.879713 8 C py
Vector 237 Occ=0.000000D+00 E= 1.443969D+00
MO Center= 7.7D-01, 4.4D-01, 1.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.520081 6 C s 184 -7.086977 7 C s
242 -6.017365 9 C s 218 -5.784846 8 C px
43 -5.484111 2 C s 185 5.479823 7 C px
156 5.392453 6 C px 14 4.463105 1 C s
213 -4.147657 8 C s 217 3.942479 8 C s
Vector 238 Occ=0.000000D+00 E= 1.452246D+00
MO Center= -5.2D-01, 2.6D-01, 1.7D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 11.881121 8 C s 242 -10.042350 9 C s
39 -8.506641 2 C s 43 -7.994084 2 C s
14 7.816179 1 C s 271 7.592571 10 C s
300 -7.571246 11 C s 159 -6.711939 6 C s
272 6.490339 10 C px 213 6.346576 8 C s
Vector 239 Occ=0.000000D+00 E= 1.456584D+00
MO Center= -1.1D+00, 6.6D-01, 8.6D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.148452 2 C s 39 7.086875 2 C s
242 -7.043189 9 C s 272 6.099446 10 C px
14 -5.961533 1 C s 300 -5.765726 11 C s
10 -4.915036 1 C s 127 4.163118 5 C px
128 -4.016767 5 C py 243 3.600034 9 C px
Vector 240 Occ=0.000000D+00 E= 1.468411D+00
MO Center= -1.6D+00, 7.4D-01, -9.6D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 7.089267 10 C s 68 6.373854 3 O s
40 -4.456508 2 C px 242 -4.320268 9 C s
6 -4.288007 1 C s 304 3.981798 11 C s
126 3.859875 5 C s 10 3.786766 1 C s
215 -3.754972 8 C py 29 -3.484979 1 C dzz
Vector 241 Occ=0.000000D+00 E= 1.482833D+00
MO Center= 2.1D-01, 3.9D-01, 1.7D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -7.695765 9 C s 128 7.055267 5 C py
271 6.721185 10 C s 39 6.321027 2 C s
184 6.196530 7 C s 126 5.505398 5 C s
215 -5.250089 8 C py 156 4.695200 6 C px
185 4.325853 7 C px 157 4.298031 6 C py
Vector 242 Occ=0.000000D+00 E= 1.517230D+00
MO Center= 4.4D-01, 6.2D-01, 2.6D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 29.549177 5 C s 271 -25.611928 10 C s
155 -23.556918 6 C s 242 14.457379 9 C s
184 12.478860 7 C s 213 -10.431647 8 C s
304 -8.859694 11 C s 188 8.646471 7 C s
159 8.333687 6 C s 190 -7.626743 7 C py
Vector 243 Occ=0.000000D+00 E= 1.520330D+00
MO Center= 4.0D-02, 5.7D-01, -4.1D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.912204 5 C s 271 -12.425565 10 C s
300 11.557940 11 C s 39 11.169568 2 C s
14 -10.621062 1 C s 43 8.279081 2 C s
242 8.295164 9 C s 155 -8.081665 6 C s
101 -7.389440 4 O s 10 -6.141903 1 C s
Vector 244 Occ=0.000000D+00 E= 1.524039D+00
MO Center= 9.4D-01, 1.4D+00, 3.2D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 12.529535 7 C s 155 -10.988983 6 C s
213 -10.637879 8 C s 126 9.815883 5 C s
271 -6.992740 10 C s 272 6.620035 10 C px
128 -5.854067 5 C py 304 5.017261 11 C s
39 4.674631 2 C s 131 -4.105609 5 C px
Vector 245 Occ=0.000000D+00 E= 1.545644D+00
MO Center= 2.1D-01, -3.4D-01, 5.8D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 19.080632 5 C s 271 -11.825587 10 C s
300 9.749511 11 C s 273 -7.297204 10 C py
128 -6.971791 5 C py 362 -6.736828 13 O s
272 6.399745 10 C px 10 -6.179431 1 C s
301 -5.394134 11 C px 329 5.348520 12 O s
Vector 246 Occ=0.000000D+00 E= 1.554571D+00
MO Center= -1.8D-01, -5.7D-02, -1.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 20.611211 5 C s 271 -18.573930 10 C s
242 16.466572 9 C s 213 -12.070102 8 C s
155 -11.544608 6 C s 273 -11.072957 10 C py
127 10.942510 5 C px 184 10.864401 7 C s
10 8.915606 1 C s 14 5.925938 1 C s
Vector 247 Occ=0.000000D+00 E= 1.560773D+00
MO Center= 1.5D-01, 6.9D-01, 8.3D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.833535 5 C s 271 -9.582260 10 C s
188 9.482097 7 C s 272 8.853854 10 C px
304 -7.922346 11 C s 39 6.487817 2 C s
10 -6.371585 1 C s 14 -6.025801 1 C s
128 -6.003042 5 C py 184 -5.487490 7 C s
Vector 248 Occ=0.000000D+00 E= 1.565852D+00
MO Center= -1.3D+00, 3.8D-01, 2.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.714996 1 C s 43 -10.541288 2 C s
155 10.364440 6 C s 217 9.953415 8 C s
272 8.254800 10 C px 128 -7.814324 5 C py
159 -6.426620 6 C s 160 -5.804986 6 C px
127 -4.275801 5 C px 131 4.138173 5 C px
Vector 249 Occ=0.000000D+00 E= 1.587337D+00
MO Center= 4.0D-01, -4.0D-01, 1.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 15.725914 9 C s 217 15.347936 8 C s
213 -11.457515 8 C s 273 10.908930 10 C py
159 -10.654377 6 C s 160 -9.628103 6 C px
184 8.684565 7 C s 14 -7.867287 1 C s
128 6.967283 5 C py 127 -6.738568 5 C px
Vector 250 Occ=0.000000D+00 E= 1.605945D+00
MO Center= -9.9D-01, 4.7D-02, 6.9D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 14.075061 10 C px 128 -12.249354 5 C py
126 11.505284 5 C s 39 -8.106061 2 C s
242 -8.128910 9 C s 273 -7.875203 10 C py
14 -7.618056 1 C s 271 -7.292317 10 C s
243 6.523789 9 C px 217 -6.251505 8 C s
Vector 251 Occ=0.000000D+00 E= 1.632947D+00
MO Center= -4.8D-01, -4.4D-01, -1.7D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 18.159898 6 C s 126 -14.533103 5 C s
184 -12.951046 7 C s 242 -12.637237 9 C s
213 10.884525 8 C s 271 8.411383 10 C s
127 -8.092178 5 C px 10 7.927855 1 C s
97 -7.496799 4 O s 272 6.359794 10 C px
Vector 252 Occ=0.000000D+00 E= 1.646078D+00
MO Center= 2.9D-01, -8.7D-01, -1.1D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.361779 1 C s 271 -4.819285 10 C s
300 4.633002 11 C s 97 -3.228992 4 O s
184 -3.200974 7 C s 329 3.184887 12 O s
101 -3.022523 4 O s 40 2.929767 2 C px
302 2.683799 11 C py 14 -2.463936 1 C s
Vector 253 Occ=0.000000D+00 E= 1.657038D+00
MO Center= 9.7D-01, -9.2D-01, -5.5D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 10.368183 10 C px 242 -9.026735 9 C s
271 8.772270 10 C s 128 -8.559840 5 C py
243 7.503983 9 C px 155 7.331400 6 C s
126 -6.065989 5 C s 300 -5.462356 11 C s
157 -5.365555 6 C py 97 -5.025000 4 O s
Vector 254 Occ=0.000000D+00 E= 1.676025D+00
MO Center= 5.0D-01, 4.0D-01, 1.6D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.007681 5 C s 271 -10.900830 10 C s
272 7.138667 10 C px 128 -5.411132 5 C py
302 4.890597 11 C py 10 -3.676334 1 C s
184 3.561474 7 C s 39 3.487700 2 C s
329 3.111348 12 O s 101 -2.789533 4 O s
Vector 255 Occ=0.000000D+00 E= 1.691667D+00
MO Center= 9.1D-01, 5.4D-01, 2.6D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
273 7.510673 10 C py 14 -5.157907 1 C s
128 5.147596 5 C py 43 5.075359 2 C s
127 -4.908572 5 C px 271 4.648403 10 C s
126 -4.465477 5 C s 156 4.437955 6 C px
300 4.229187 11 C s 185 2.928130 7 C px
Vector 256 Occ=0.000000D+00 E= 1.711325D+00
MO Center= -1.1D+00, 4.2D-01, -6.6D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.275885 2 C s 101 -6.834071 4 O s
126 6.731927 5 C s 10 -6.020753 1 C s
35 -4.879159 2 C s 6 4.787901 1 C s
304 -4.802839 11 C s 188 4.603277 7 C s
14 3.847290 1 C s 58 -3.796079 2 C dzz
Vector 257 Occ=0.000000D+00 E= 1.731577D+00
MO Center= -6.6D-01, 1.9D-01, 2.0D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 11.610685 5 C s 271 -8.645919 10 C s
217 6.752663 8 C s 184 6.630232 7 C s
155 -6.201973 6 C s 160 -6.073834 6 C px
242 5.434119 9 C s 39 5.044790 2 C s
188 4.599758 7 C s 127 4.414489 5 C px
Vector 258 Occ=0.000000D+00 E= 1.770314D+00
MO Center= 7.0D-01, 6.0D-01, 2.2D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 -5.718383 5 C px 39 5.619461 2 C s
273 4.764115 10 C py 101 -4.562366 4 O s
97 -4.154499 4 O s 14 -3.511539 1 C s
155 3.490808 6 C s 43 3.402685 2 C s
300 2.918546 11 C s 439 2.795269 20 H s
Vector 259 Occ=0.000000D+00 E= 1.785291D+00
MO Center= -6.3D-01, -2.0D-01, -8.2D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 4.148868 10 C s 43 -2.965614 2 C s
155 2.691657 6 C s 128 2.292145 5 C py
10 2.190723 1 C s 101 -2.051819 4 O s
169 -2.022930 6 C dxx 14 1.945556 1 C s
213 1.844851 8 C s 304 -1.721797 11 C s
Vector 260 Occ=0.000000D+00 E= 1.830523D+00
MO Center= -1.0D+00, 7.3D-01, -3.2D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 5.746079 9 C s 272 -5.054678 10 C px
128 3.950267 5 C py 271 -3.475816 10 C s
126 2.961972 5 C s 243 -2.837227 9 C px
39 -2.748516 2 C s 14 2.387961 1 C s
301 2.397353 11 C px 6 -2.346007 1 C s
Vector 261 Occ=0.000000D+00 E= 1.855799D+00
MO Center= -2.8D-01, -1.0D+00, -8.3D-03, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.090660 5 C s 155 -4.662439 6 C s
128 4.555770 5 C py 217 3.959462 8 C s
39 3.263295 2 C s 157 3.200001 6 C py
159 -2.927011 6 C s 300 2.834684 11 C s
362 -2.767306 13 O s 14 -2.746178 1 C s
Vector 262 Occ=0.000000D+00 E= 1.890738D+00
MO Center= -6.0D-01, -3.1D-01, -2.5D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.314024 4 O s 217 5.261370 8 C s
126 -4.461642 5 C s 160 -3.911131 6 C px
450 -3.787917 21 H s 188 3.672904 7 C s
271 3.578389 10 C s 362 3.497055 13 O s
300 -3.286302 11 C s 43 -3.120090 2 C s
Vector 263 Occ=0.000000D+00 E= 1.927414D+00
MO Center= 1.5D+00, 1.9D-01, 2.5D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 7.228069 10 C px 128 -6.209219 5 C py
126 6.035652 5 C s 273 -4.677371 10 C py
185 -4.276742 7 C px 271 -4.265602 10 C s
242 -4.196477 9 C s 156 -4.096893 6 C px
213 4.001786 8 C s 243 3.951631 9 C px
Vector 264 Occ=0.000000D+00 E= 1.956658D+00
MO Center= 7.4D-01, -3.8D-01, -6.5D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 5.624960 9 C s 215 3.503579 8 C py
273 -3.357144 10 C py 185 -3.169588 7 C px
228 3.009510 8 C dxy 213 -2.907114 8 C s
155 -2.783333 6 C s 244 2.545531 9 C py
317 -2.434718 11 C dyy 314 -2.376238 11 C dxx
Vector 265 Occ=0.000000D+00 E= 1.983072D+00
MO Center= 1.2D+00, -6.0D-01, 1.1D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 8.146030 9 C s 213 -5.685123 8 C s
271 -5.475965 10 C s 257 5.406163 9 C dxy
286 4.114209 10 C dxy 273 -3.487040 10 C py
228 3.253365 8 C dxy 244 3.107973 9 C py
126 3.086215 5 C s 256 2.690369 9 C dxx
Vector 266 Occ=0.000000D+00 E= 2.026412D+00
MO Center= 1.5D+00, 1.4D+00, 4.5D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 13.109800 7 C s 155 -10.354585 6 C s
213 -9.969275 8 C s 242 7.973615 9 C s
199 -5.988531 7 C dxy 127 5.208234 5 C px
170 -5.107136 6 C dxy 214 5.108971 8 C px
156 -4.742223 6 C px 272 -4.665488 10 C px
Vector 267 Occ=0.000000D+00 E= 2.040736D+00
MO Center= 1.8D+00, -1.7D-01, 1.3D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 4.815766 8 C s 213 3.398589 8 C s
286 3.294798 10 C dxy 256 -2.760542 9 C dxx
159 -2.689571 6 C s 257 2.338968 9 C dxy
230 2.252390 8 C dyy 155 -2.229129 6 C s
160 -2.118472 6 C px 244 -2.127345 9 C py
Vector 268 Occ=0.000000D+00 E= 2.043438D+00
MO Center= -1.2D+00, 8.7D-01, -2.3D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.705833 6 C s 128 -5.172702 5 C py
242 -4.935730 9 C s 213 4.460396 8 C s
272 3.905042 10 C px 126 -3.626206 5 C s
157 -3.329757 6 C py 184 -3.310404 7 C s
304 -3.023972 11 C s 217 -2.762709 8 C s
Vector 269 Occ=0.000000D+00 E= 2.076009D+00
MO Center= -1.0D+00, -2.0D-01, -2.2D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 1.994177 10 C dxx 271 1.907095 10 C s
213 1.780510 8 C s 143 -1.650312 5 C dyy
362 -1.553694 13 O s 242 -1.512804 9 C s
101 1.404139 4 O s 217 -1.389545 8 C s
128 1.382387 5 C py 316 1.379012 11 C dxz
Vector 270 Occ=0.000000D+00 E= 2.092937D+00
MO Center= 3.7D-01, -5.9D-01, 1.6D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 8.362785 6 C s 213 7.399508 8 C s
184 -7.290791 7 C s 242 -6.977238 9 C s
300 6.074664 11 C s 127 -5.148069 5 C px
288 4.522237 10 C dyy 238 -4.488874 9 C s
285 4.450843 10 C dxx 272 4.365504 10 C px
Vector 271 Occ=0.000000D+00 E= 2.125377D+00
MO Center= -1.1D+00, 2.0D-01, -3.2D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.123948 8 C s 97 4.913613 4 O s
160 -4.096086 6 C px 101 3.619576 4 O s
159 -3.355036 6 C s 10 -3.280768 1 C s
188 2.687200 7 C s 54 2.662626 2 C dxy
99 2.378437 4 O py 126 2.343300 5 C s
Vector 272 Occ=0.000000D+00 E= 2.164454D+00
MO Center= -3.0D-01, -6.0D-01, 1.5D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
273 4.788073 10 C py 271 4.656948 10 C s
128 4.556790 5 C py 288 4.104578 10 C dyy
439 4.101964 20 H s 127 -3.844444 5 C px
259 -3.820277 9 C dyy 126 -3.464385 5 C s
227 3.210362 8 C dxx 140 -2.994172 5 C dxx
Vector 273 Occ=0.000000D+00 E= 2.203103D+00
MO Center= 2.7D-01, -1.8D+00, -1.3D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 3.309942 11 C s 273 3.006600 10 C py
97 2.985036 4 O s 127 -2.388446 5 C px
131 -2.380683 5 C px 140 -2.207445 5 C dxx
172 2.161738 6 C dyy 288 2.117271 10 C dyy
40 -2.091960 2 C px 122 -2.077055 5 C s
Vector 274 Occ=0.000000D+00 E= 2.209733D+00
MO Center= 3.9D-01, 3.8D-01, 2.9D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 5.646257 6 C s 180 -5.543716 7 C s
409 -5.389037 17 H s 169 5.339860 6 C dxx
201 -5.071421 7 C dyy 419 4.884119 18 H s
172 4.703693 6 C dyy 97 4.590315 4 O s
257 -4.039073 9 C dxy 126 4.011253 5 C s
Vector 275 Occ=0.000000D+00 E= 2.272227D+00
MO Center= 8.0D-01, 3.7D-01, 3.3D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 10.182626 8 C dxx 429 -9.074601 19 H s
209 7.530051 8 C s 439 6.603022 20 H s
259 -6.211399 9 C dyy 201 -5.509062 7 C dyy
238 -5.522549 9 C s 419 4.984082 18 H s
180 -4.924866 7 C s 213 -4.694376 8 C s
Vector 276 Occ=0.000000D+00 E= 2.292779D+00
MO Center= 5.1D-03, 3.5D-02, 2.1D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
419 -6.969180 18 H s 201 6.713333 7 C dyy
227 -6.266351 8 C dxx 180 5.743498 7 C s
429 5.384683 19 H s 43 5.313844 2 C s
209 -4.908101 8 C s 199 4.648429 7 C dxy
14 -4.412341 1 C s 151 -4.390749 6 C s
Vector 277 Occ=0.000000D+00 E= 2.379314D+00
MO Center= 5.0D-01, -2.7D-01, 2.5D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 10.861958 6 C dxy 419 -9.898198 18 H s
184 -9.450488 7 C s 199 9.404410 7 C dxy
409 8.923780 17 H s 227 -8.446677 8 C dxx
429 8.226609 19 H s 201 7.735399 7 C dyy
213 7.269590 8 C s 257 -7.027028 9 C dxy
Vector 278 Occ=0.000000D+00 E= 2.398575D+00
MO Center= -3.8D-01, -1.3D+00, 9.1D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 11.494090 13 O s 449 -6.111007 21 H s
97 -4.959749 4 O s 360 4.726531 13 O py
242 4.602402 9 C s 213 -3.681397 8 C s
271 3.597647 10 C s 439 3.533263 20 H s
227 3.215488 8 C dxx 429 -3.170944 19 H s
Vector 279 Occ=0.000000D+00 E= 2.455612D+00
MO Center= -4.3D-01, -2.9D-01, 1.6D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.214038 5 C s 213 -7.258035 8 C s
184 7.191053 7 C s 170 -6.469541 6 C dxy
199 -5.532225 7 C dxy 419 5.289574 18 H s
257 5.114801 9 C dxy 155 -5.073662 6 C s
429 -4.896726 19 H s 409 -4.825643 17 H s
Vector 280 Occ=0.000000D+00 E= 2.478187D+00
MO Center= -1.3D-01, -8.9D-01, 1.3D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 5.909270 9 C dxy 286 5.840350 10 C dxy
358 4.607614 13 O s 242 3.692993 9 C s
439 3.568263 20 H s 14 3.334308 1 C s
126 -3.299941 5 C s 301 2.661817 11 C px
97 2.627478 4 O s 98 2.569597 4 O px
Vector 281 Occ=0.000000D+00 E= 2.506778D+00
MO Center= -1.1D+00, 4.0D-01, -5.6D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.296792 4 O s 155 -8.827319 6 C s
358 7.382762 13 O s 127 6.459814 5 C px
170 -5.294542 6 C dxy 184 5.123310 7 C s
409 -5.121757 17 H s 242 5.058156 9 C s
273 -4.663268 10 C py 140 -4.313225 5 C dxx
Vector 282 Occ=0.000000D+00 E= 2.586818D+00
MO Center= -6.1D-01, 3.3D-01, -6.9D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.354353 3 O s 329 5.403755 12 O s
242 4.511772 9 C s 213 -3.847754 8 C s
217 -3.722677 8 C s 227 3.486805 8 C dxx
184 3.368666 7 C s 238 -3.154359 9 C s
155 -3.092740 6 C s 429 -3.101961 19 H s
Vector 283 Occ=0.000000D+00 E= 2.617825D+00
MO Center= 6.7D-02, -9.8D-01, -5.0D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 8.846578 12 O s 68 -6.855408 3 O s
43 -4.897791 2 C s 126 4.439972 5 C s
14 4.025065 1 C s 213 -3.956045 8 C s
227 3.719364 8 C dxx 302 3.720607 11 C py
439 3.604999 20 H s 257 3.395252 9 C dxy
Vector 284 Occ=0.000000D+00 E= 2.635079D+00
MO Center= -1.3D+00, 6.1D-01, -1.9D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.286626 3 O s 155 3.285343 6 C s
14 3.130037 1 C s 358 -3.140790 13 O s
170 2.913916 6 C dxy 272 2.837403 10 C px
242 -2.822883 9 C s 141 2.808088 5 C dxy
140 2.518419 5 C dxx 409 2.479535 17 H s
Vector 285 Occ=0.000000D+00 E= 2.664931D+00
MO Center= 5.7D-01, -9.4D-01, -1.5D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 6.047898 12 O s 126 4.199304 5 C s
314 -3.467343 11 C dxx 140 -3.157915 5 C dxx
217 3.092250 8 C s 296 -2.931510 11 C s
331 2.753884 12 O py 159 -2.419025 6 C s
242 -2.365649 9 C s 301 -2.354914 11 C px
Vector 286 Occ=0.000000D+00 E= 2.684384D+00
MO Center= 1.4D+00, -2.5D-01, 1.3D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 -2.557140 12 O s 217 -2.518121 8 C s
14 2.450846 1 C s 314 2.278250 11 C dxx
126 -2.204681 5 C s 286 2.044055 10 C dxy
44 1.823397 2 C px 257 1.736956 9 C dxy
302 -1.694825 11 C py 429 -1.692446 19 H s
Vector 287 Occ=0.000000D+00 E= 2.710122D+00
MO Center= -4.4D-01, -1.1D+00, 7.1D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
450 4.202906 21 H s 304 4.152343 11 C s
315 -4.141041 11 C dxy 362 -3.729362 13 O s
188 -3.344833 7 C s 449 -2.791745 21 H s
68 2.456952 3 O s 285 -2.158423 10 C dxx
141 2.116054 5 C dxy 217 -2.017357 8 C s
Vector 288 Occ=0.000000D+00 E= 2.778028D+00
MO Center= -2.4D+00, 2.3D-01, 1.2D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 2.992727 8 C s 358 -2.844242 13 O s
304 -2.762405 11 C s 379 -2.753073 14 H s
188 2.635603 7 C s 362 2.548284 13 O s
131 2.369124 5 C px 130 -2.083013 5 C s
389 1.952039 15 H s 160 -1.935015 6 C px
Vector 289 Occ=0.000000D+00 E= 2.825430D+00
MO Center= 1.8D+00, 1.0D+00, 3.4D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 1.981365 8 C s 159 -1.301681 6 C s
160 -1.301889 6 C px 183 -1.161780 7 C pz
39 -1.090346 2 C s 179 0.867261 7 C pz
241 0.863297 9 C pz 161 -0.823901 6 C py
131 0.816788 5 C px 189 -0.808866 7 C px
Vector 290 Occ=0.000000D+00 E= 2.835332D+00
MO Center= -3.7D-01, 6.5D-01, -8.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.095472 8 C s 159 -4.271992 6 C s
14 3.759499 1 C s 160 -3.394878 6 C px
131 3.222322 5 C px 97 -3.001969 4 O s
43 -2.688059 2 C s 399 -2.529027 16 H s
189 -2.480805 7 C px 190 2.292097 7 C py
Vector 291 Occ=0.000000D+00 E= 2.844872D+00
MO Center= -1.2D-01, 8.0D-01, 1.2D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.444379 8 C s 159 -4.469912 6 C s
43 -3.717751 2 C s 160 -3.307925 6 C px
189 -2.769264 7 C px 399 -2.631401 16 H s
190 2.421177 7 C py 14 2.405678 1 C s
161 -2.019225 6 C py 213 1.985871 8 C s
Vector 292 Occ=0.000000D+00 E= 2.864349D+00
MO Center= 4.0D-01, -4.1D-01, 1.9D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 3.770296 8 C s 43 -3.413228 2 C s
14 3.247488 1 C s 358 2.795931 13 O s
450 -2.389596 21 H s 155 2.278971 6 C s
188 2.205369 7 C s 429 2.116352 19 H s
304 -2.029972 11 C s 273 -1.933297 10 C py
Vector 293 Occ=0.000000D+00 E= 2.871218D+00
MO Center= 1.7D+00, 8.9D-01, 2.7D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 4.553675 8 C s 188 4.461124 7 C s
97 -3.623478 4 O s 271 3.390681 10 C s
429 3.145697 19 H s 304 -3.099845 11 C s
127 -2.888540 5 C px 419 2.636042 18 H s
409 2.476942 17 H s 160 -2.305882 6 C px
Vector 294 Occ=0.000000D+00 E= 2.898674D+00
MO Center= -1.9D-01, -6.7D-01, 1.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
450 2.961217 21 H s 39 -2.291534 2 C s
101 2.172727 4 O s 14 -2.062790 1 C s
358 -2.028040 13 O s 217 -1.952546 8 C s
126 -1.917911 5 C s 188 -1.835917 7 C s
399 -1.608086 16 H s 317 1.376410 11 C dyy
Vector 295 Occ=0.000000D+00 E= 2.912865D+00
MO Center= -1.0D+00, 5.6D-01, -2.1D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
450 2.233995 21 H s 188 -1.893949 7 C s
217 -1.681799 8 C s 271 -1.562980 10 C s
304 1.536991 11 C s 43 1.521395 2 C s
97 1.509699 4 O s 126 1.491591 5 C s
160 1.468811 6 C px 103 1.301016 4 O py
Vector 296 Occ=0.000000D+00 E= 2.930156D+00
MO Center= 2.1D-01, -4.3D-01, -3.7D-03, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 5.158969 8 C s 160 -3.256176 6 C px
188 2.757855 7 C s 155 2.700066 6 C s
14 2.440512 1 C s 159 -2.448400 6 C s
101 2.425905 4 O s 131 2.314348 5 C px
39 -2.120796 2 C s 130 -2.097070 5 C s
Vector 297 Occ=0.000000D+00 E= 2.975177D+00
MO Center= -1.2D+00, 3.3D-01, -1.3D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.540237 1 C s 43 -5.406768 2 C s
97 -2.909896 4 O s 39 2.560664 2 C s
44 2.303576 2 C px 68 -2.179229 3 O s
389 2.016154 15 H s 399 1.974799 16 H s
6 -1.775076 1 C s 188 -1.544777 7 C s
Vector 298 Occ=0.000000D+00 E= 2.989206D+00
MO Center= -4.4D-01, 3.0D-01, 6.9D-03, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.130067 2 C s 14 -6.446162 1 C s
131 2.466434 5 C px 68 2.196656 3 O s
184 -2.194721 7 C s 419 -2.149085 18 H s
188 1.855435 7 C s 130 -1.707093 5 C s
6 1.564549 1 C s 213 1.497791 8 C s
Vector 299 Occ=0.000000D+00 E= 3.001472D+00
MO Center= 1.5D+00, 5.8D-01, 2.8D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 5.165309 10 C s 126 -4.283683 5 C s
273 3.250094 10 C py 127 -3.098750 5 C px
429 -2.871053 19 H s 419 2.747628 18 H s
409 2.718364 17 H s 439 -2.496546 20 H s
156 2.348607 6 C px 244 -2.302994 9 C py
Vector 300 Occ=0.000000D+00 E= 3.065998D+00
MO Center= 1.4D+00, 7.2D-01, 2.9D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.715583 6 C s 242 3.557615 9 C s
244 2.799296 9 C py 409 2.787477 17 H s
97 2.687482 4 O s 184 -2.617972 7 C s
273 -2.272503 10 C py 157 -2.223527 6 C py
271 -2.034786 10 C s 419 -1.912852 18 H s
Vector 301 Occ=0.000000D+00 E= 3.087134D+00
MO Center= -2.8D-01, 6.2D-01, 7.7D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.272128 5 C s 217 5.214754 8 C s
97 4.772275 4 O s 155 -4.776985 6 C s
68 -3.941609 3 O s 184 3.654422 7 C s
188 3.215670 7 C s 160 -3.143138 6 C px
10 -3.050751 1 C s 101 -2.915925 4 O s
Vector 302 Occ=0.000000D+00 E= 3.092007D+00
MO Center= 1.0D+00, 4.3D-01, 2.6D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 4.977471 9 C s 213 -3.634923 8 C s
439 3.508359 20 H s 155 3.364837 6 C s
217 -3.102288 8 C s 244 2.841642 9 C py
409 2.608730 17 H s 429 -2.531120 19 H s
214 2.462555 8 C px 157 -2.387476 6 C py
Vector 303 Occ=0.000000D+00 E= 3.130422D+00
MO Center= -1.1D+00, 9.6D-01, -2.1D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.101182 3 O s 72 -3.439693 3 O s
10 -2.937086 1 C s 43 2.709879 2 C s
379 2.709948 14 H s 389 2.673128 15 H s
39 2.057565 2 C s 217 1.945459 8 C s
242 1.502868 9 C s 184 1.472637 7 C s
Vector 304 Occ=0.000000D+00 E= 3.138358D+00
MO Center= 1.4D-02, 7.3D-01, 6.8D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.552806 4 O s 39 -2.253735 2 C s
68 1.828124 3 O s 131 -1.710261 5 C px
155 -1.683790 6 C s 43 -1.667676 2 C s
379 1.551101 14 H s 72 -1.341664 3 O s
101 1.285039 4 O s 127 1.191541 5 C px
Vector 305 Occ=0.000000D+00 E= 3.156198D+00
MO Center= -2.7D+00, 6.1D-01, -5.6D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
389 2.548429 15 H s 155 1.680069 6 C s
213 1.583649 8 C s 27 -1.088974 1 C dyy
39 -1.076471 2 C s 379 -1.047957 14 H s
10 -1.001660 1 C s 128 -0.997273 5 C py
242 -0.968034 9 C s 272 0.938340 10 C px
Vector 306 Occ=0.000000D+00 E= 3.163052D+00
MO Center= 3.9D-01, 3.8D-01, 2.1D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.541851 5 C s 97 6.031505 4 O s
242 5.521264 9 C s 155 -5.232690 6 C s
213 -4.606712 8 C s 271 -3.825920 10 C s
184 3.766043 7 C s 127 2.648212 5 C px
68 -2.544325 3 O s 157 2.432906 6 C py
Vector 307 Occ=0.000000D+00 E= 3.175204D+00
MO Center= 1.3D+00, 5.8D-01, 2.6D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.259716 5 C s 68 -1.575535 3 O s
43 -1.537352 2 C s 273 -1.253820 10 C py
131 -1.190717 5 C px 242 1.109481 9 C s
213 -1.095406 8 C s 155 -1.060042 6 C s
101 -1.045542 4 O s 127 1.026385 5 C px
Vector 308 Occ=0.000000D+00 E= 3.185325D+00
MO Center= -4.5D-01, 7.3D-01, 6.2D-03, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.931102 2 C s 68 3.634380 3 O s
10 3.420171 1 C s 39 2.532467 2 C s
127 2.347374 5 C px 379 -2.190829 14 H s
358 2.153071 13 O s 40 2.003785 2 C px
217 -2.005638 8 C s 97 1.938424 4 O s
Vector 309 Occ=0.000000D+00 E= 3.218162D+00
MO Center= 5.2D-01, -1.5D+00, -1.2D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 7.371248 12 O s 358 -4.551101 13 O s
272 2.578477 10 C px 362 2.361351 13 O s
126 2.246035 5 C s 333 -2.234686 12 O s
97 -2.199838 4 O s 305 2.172907 11 C px
348 -2.111297 12 O dzz 213 -1.985444 8 C s
Vector 310 Occ=0.000000D+00 E= 3.233704D+00
MO Center= -1.9D+00, 6.4D-01, -1.8D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.773725 3 O s 126 -3.307283 5 C s
329 -2.631595 12 O s 217 -2.373263 8 C s
10 -1.987690 1 C s 399 1.948813 16 H s
213 -1.757845 8 C s 159 1.504225 6 C s
39 -1.447579 2 C s 160 1.446100 6 C px
Vector 311 Occ=0.000000D+00 E= 3.251358D+00
MO Center= -5.9D-02, 4.8D-01, 2.9D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.555428 5 C s 97 5.309115 4 O s
127 4.199466 5 C px 184 3.513919 7 C s
271 -3.424588 10 C s 155 -3.292445 6 C s
68 3.045488 3 O s 101 -2.913764 4 O s
156 -2.451531 6 C px 409 -2.400616 17 H s
Vector 312 Occ=0.000000D+00 E= 3.284196D+00
MO Center= 1.2D+00, 6.1D-01, 2.2D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.842511 4 O s 127 2.605426 5 C px
213 -2.479272 8 C s 155 -2.157935 6 C s
271 -2.073323 10 C s 43 2.039802 2 C s
40 1.743214 2 C px 10 1.660405 1 C s
329 1.489834 12 O s 39 1.442901 2 C s
Vector 313 Occ=0.000000D+00 E= 3.287563D+00
MO Center= -1.5D-02, -7.0D-01, 1.4D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 4.115203 12 O s 213 3.867003 8 C s
358 3.292104 13 O s 155 3.146971 6 C s
242 -3.120574 9 C s 184 -3.076184 7 C s
140 2.677747 5 C dxx 304 2.629811 11 C s
439 -2.377941 20 H s 429 2.348654 19 H s
Vector 314 Occ=0.000000D+00 E= 3.298516D+00
MO Center= 5.6D-01, -1.7D-02, 1.3D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.655748 6 C s 126 1.900605 5 C s
329 -1.537737 12 O s 101 -1.345024 4 O s
358 1.329079 13 O s 419 -1.300122 18 H s
14 1.229233 1 C s 286 -1.219710 10 C dxy
300 -1.223944 11 C s 242 -1.129130 9 C s
Vector 315 Occ=0.000000D+00 E= 3.315643D+00
MO Center= 1.2D+00, 5.2D-01, 1.6D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.371449 6 C s 184 -3.686326 7 C s
68 -3.234791 3 O s 358 2.486439 13 O s
43 -2.453014 2 C s 300 -2.441024 11 C s
14 2.285659 1 C s 97 -1.992112 4 O s
429 1.916613 19 H s 271 1.852951 10 C s
Vector 316 Occ=0.000000D+00 E= 3.330094D+00
MO Center= 1.0D+00, -1.3D-01, 1.8D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.682049 5 C s 273 -3.186041 10 C py
43 -2.994046 2 C s 128 -2.560294 5 C py
131 -2.481330 5 C px 217 -2.431823 8 C s
300 -2.321433 11 C s 39 -2.284556 2 C s
155 2.215476 6 C s 159 1.900853 6 C s
Vector 317 Occ=0.000000D+00 E= 3.340977D+00
MO Center= 6.9D-01, -2.0D-01, 1.2D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.041724 5 C s 217 2.956987 8 C s
213 -2.920217 8 C s 14 -2.152443 1 C s
329 1.989653 12 O s 272 1.868233 10 C px
188 1.664923 7 C s 184 -1.605985 7 C s
419 1.567536 18 H s 160 -1.470049 6 C px
Vector 318 Occ=0.000000D+00 E= 3.346404D+00
MO Center= 1.2D-01, 2.2D-01, 3.6D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.164181 5 C s 273 -3.259470 10 C py
272 2.695203 10 C px 128 -2.316192 5 C py
127 1.754228 5 C px 188 1.671095 7 C s
358 -1.658024 13 O s 184 -1.623797 7 C s
301 -1.600710 11 C px 300 -1.517641 11 C s
Vector 319 Occ=0.000000D+00 E= 3.362541D+00
MO Center= 4.9D-01, 2.8D-01, 1.0D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.530870 9 C s 271 -3.378609 10 C s
126 -2.909764 5 C s 243 -2.795536 9 C px
184 2.769344 7 C s 272 -2.770377 10 C px
217 -2.576392 8 C s 429 -2.532104 19 H s
214 2.162845 8 C px 157 -1.611717 6 C py
Vector 320 Occ=0.000000D+00 E= 3.376621D+00
MO Center= 4.1D-01, -5.7D-01, 4.1D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.853795 5 C s 213 -3.192223 8 C s
272 2.567169 10 C px 157 2.066556 6 C py
409 -1.853170 17 H s 39 -1.738673 2 C s
329 -1.744240 12 O s 242 -1.691593 9 C s
419 1.624107 18 H s 68 1.583974 3 O s
Vector 321 Occ=0.000000D+00 E= 3.406726D+00
MO Center= 1.2D+00, 3.0D-01, 2.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.425053 6 C s 242 -6.309654 9 C s
271 -5.348385 10 C s 128 -4.269274 5 C py
213 3.672380 8 C s 272 3.656355 10 C px
157 -3.119359 6 C py 358 -2.475727 13 O s
126 -2.406353 5 C s 419 -2.201166 18 H s
Vector 322 Occ=0.000000D+00 E= 3.410161D+00
MO Center= 5.4D-01, 6.3D-01, 2.0D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.153903 5 C s 155 -3.885909 6 C s
304 3.357766 11 C s 184 2.955482 7 C s
271 -2.964921 10 C s 127 2.899520 5 C px
190 2.345696 7 C py 273 -2.072428 10 C py
159 -1.978859 6 C s 188 -1.960536 7 C s
Vector 323 Occ=0.000000D+00 E= 3.427514D+00
MO Center= 6.3D-01, 3.4D-01, 1.5D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 4.382372 13 O s 329 -3.507833 12 O s
155 2.962786 6 C s 244 2.835723 9 C py
242 2.242022 9 C s 131 -2.220287 5 C px
243 -2.133744 9 C px 214 2.060068 8 C px
218 2.032579 8 C px 157 -1.991918 6 C py
Vector 324 Occ=0.000000D+00 E= 3.437723D+00
MO Center= 9.8D-01, 6.6D-01, 2.5D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 5.064701 10 C s 273 2.873335 10 C py
127 -2.172915 5 C px 217 1.854836 8 C s
126 -1.842837 5 C s 128 1.737963 5 C py
419 1.620507 18 H s 101 -1.595664 4 O s
161 -1.582069 6 C py 440 -1.586691 20 H s
Vector 325 Occ=0.000000D+00 E= 3.451777D+00
MO Center= 3.5D-01, -7.5D-02, 1.1D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.682855 7 C s 126 6.174448 5 C s
213 -6.120889 8 C s 300 4.170057 11 C s
159 -3.641468 6 C s 217 3.521804 8 C s
409 -3.493111 17 H s 358 3.405929 13 O s
140 -2.801845 5 C dxx 271 -2.746091 10 C s
Vector 326 Occ=0.000000D+00 E= 3.466134D+00
MO Center= 6.6D-01, -5.4D-02, 1.1D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -3.004239 9 C s 10 2.961047 1 C s
127 2.304107 5 C px 126 2.277581 5 C s
156 -2.195686 6 C px 213 2.075572 8 C s
271 -1.982360 10 C s 272 1.913607 10 C px
97 1.804085 4 O s 40 1.717262 2 C px
Vector 327 Occ=0.000000D+00 E= 3.468515D+00
MO Center= 9.3D-01, 1.8D-01, 1.4D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.279018 7 C s 68 2.386337 3 O s
213 -2.378701 8 C s 217 2.238127 8 C s
409 -2.228370 17 H s 300 1.913754 11 C s
160 -1.868027 6 C px 156 -1.832597 6 C px
186 -1.815772 7 C py 273 1.738268 10 C py
Vector 328 Occ=0.000000D+00 E= 3.485462D+00
MO Center= -2.3D+00, 8.5D-01, -8.8D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.938458 1 C s 126 -4.648112 5 C s
11 3.562089 1 C px 39 -3.534876 2 C s
68 3.056731 3 O s 40 2.844079 2 C px
271 2.498244 10 C s 156 2.342860 6 C px
7 1.847275 1 C px 35 -1.817674 2 C s
Vector 329 Occ=0.000000D+00 E= 3.502599D+00
MO Center= 2.6D-01, 5.8D-01, 1.3D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.146865 5 C s 242 -4.721470 9 C s
213 4.140395 8 C s 68 -3.029532 3 O s
272 2.525087 10 C px 227 -2.241775 8 C dxx
301 -2.084988 11 C px 419 -2.092535 18 H s
439 -1.959473 20 H s 315 -1.946277 11 C dxy
Vector 330 Occ=0.000000D+00 E= 3.506375D+00
MO Center= 3.6D-01, 7.0D-01, 1.6D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.457821 1 C s 155 3.333693 6 C s
39 -2.893886 2 C s 14 2.143917 1 C s
271 -1.913253 10 C s 128 -1.806288 5 C py
11 1.790703 1 C px 126 -1.728256 5 C s
156 -1.582993 6 C px 242 1.441919 9 C s
Vector 331 Occ=0.000000D+00 E= 3.538239D+00
MO Center= -6.1D-01, 4.1D-01, -1.2D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
273 3.312187 10 C py 358 2.843521 13 O s
127 -2.411880 5 C px 217 -2.127121 8 C s
155 -2.069633 6 C s 300 2.077768 11 C s
131 -1.920701 5 C px 160 1.748665 6 C px
159 1.609911 6 C s 213 1.586525 8 C s
Vector 332 Occ=0.000000D+00 E= 3.548244D+00
MO Center= 1.8D-01, 1.2D-01, 1.1D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.652790 7 C s 242 7.844146 9 C s
155 -7.381397 6 C s 213 -6.591715 8 C s
271 -4.922788 10 C s 304 4.887474 11 C s
300 4.463899 11 C s 272 -3.856371 10 C px
214 3.273542 8 C px 188 -3.232268 7 C s
Vector 333 Occ=0.000000D+00 E= 3.565057D+00
MO Center= -4.2D-01, 7.1D-01, 1.1D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 3.942034 10 C px 126 3.594552 5 C s
300 3.259352 11 C s 127 -3.147942 5 C px
217 3.031871 8 C s 101 -2.393512 4 O s
128 -2.212480 5 C py 155 2.177540 6 C s
242 -1.986657 9 C s 159 -1.792612 6 C s
Vector 334 Occ=0.000000D+00 E= 3.567029D+00
MO Center= 9.2D-01, 3.7D-01, 2.0D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.038732 4 O s 300 -3.841852 11 C s
184 -3.507222 7 C s 127 3.462783 5 C px
273 -3.448976 10 C py 14 3.257019 1 C s
10 2.365020 1 C s 272 -2.345926 10 C px
101 2.178804 4 O s 186 2.178669 7 C py
Vector 335 Occ=0.000000D+00 E= 3.586090D+00
MO Center= -3.6D-01, 4.8D-01, 2.5D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.861818 4 O s 68 -2.017646 3 O s
213 2.008443 8 C s 217 1.678876 8 C s
42 -1.653168 2 C pz 39 -1.613630 2 C s
273 1.537591 10 C py 300 1.540211 11 C s
379 -1.528990 14 H s 131 1.457393 5 C px
Vector 336 Occ=0.000000D+00 E= 3.592011D+00
MO Center= 1.1D+00, 7.1D-01, 2.2D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.678351 3 O s 97 -2.499613 4 O s
155 2.442090 6 C s 184 -2.338863 7 C s
242 -1.875310 9 C s 101 -1.646857 4 O s
126 1.623894 5 C s 272 1.566795 10 C px
301 -1.533459 11 C px 42 1.429765 2 C pz
Vector 337 Occ=0.000000D+00 E= 3.598595D+00
MO Center= -1.0D+00, 4.4D-01, 4.9D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 2.315806 8 C s 379 2.124813 14 H s
9 -1.778781 1 C pz 126 -1.760756 5 C s
271 -1.751504 10 C s 14 1.607774 1 C s
43 -1.520328 2 C s 184 -1.383716 7 C s
244 -1.387978 9 C py 273 1.336848 10 C py
Vector 338 Occ=0.000000D+00 E= 3.612221D+00
MO Center= -3.9D-01, 4.1D-01, 9.8D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 4.489952 11 C s 271 -3.663938 10 C s
273 2.781892 10 C py 126 -2.257740 5 C s
43 1.670379 2 C s 170 1.609607 6 C dxy
14 -1.576766 1 C s 302 1.573995 11 C py
450 1.513831 21 H s 128 -1.484574 5 C py
Vector 339 Occ=0.000000D+00 E= 3.619616D+00
MO Center= -6.5D-01, 1.5D-01, 3.6D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.962968 5 C s 300 -3.648771 11 C s
273 -3.184411 10 C py 184 2.473070 7 C s
379 -2.205317 14 H s 43 -2.134196 2 C s
409 -2.074064 17 H s 14 1.871981 1 C s
329 1.744420 12 O s 301 -1.705165 11 C px
Vector 340 Occ=0.000000D+00 E= 3.634318D+00
MO Center= -1.6D+00, 5.3D-01, -1.7D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -4.366948 5 C s 97 4.230977 4 O s
399 3.009107 16 H s 213 2.890171 8 C s
272 -2.852195 10 C px 184 -2.340915 7 C s
358 1.943935 13 O s 8 -1.778233 1 C py
68 1.715530 3 O s 12 -1.697963 1 C py
Vector 341 Occ=0.000000D+00 E= 3.638549D+00
MO Center= 5.2D-01, 1.3D-01, 1.0D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 5.248787 9 C s 155 -4.769408 6 C s
300 -4.567371 11 C s 272 -3.709547 10 C px
273 -3.504336 10 C py 126 3.374271 5 C s
358 2.878562 13 O s 128 2.475865 5 C py
243 -2.315667 9 C px 302 -2.294580 11 C py
Vector 342 Occ=0.000000D+00 E= 3.650024D+00
MO Center= 4.5D-01, 4.0D-01, 1.2D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.583832 4 O s 126 3.470531 5 C s
358 -2.668471 13 O s 409 -2.467446 17 H s
151 2.429676 6 C s 155 -2.384592 6 C s
329 2.247948 12 O s 14 -2.222115 1 C s
419 2.011394 18 H s 172 1.938686 6 C dyy
Vector 343 Occ=0.000000D+00 E= 3.666589D+00
MO Center= -3.6D-01, 4.7D-01, 1.3D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 5.132573 8 C s 160 -3.559999 6 C px
126 3.340244 5 C s 213 3.115751 8 C s
170 -3.066342 6 C dxy 188 3.039707 7 C s
159 -3.007803 6 C s 184 -2.956029 7 C s
140 -2.355963 5 C dxx 190 2.357630 7 C py
Vector 344 Occ=0.000000D+00 E= 3.694678D+00
MO Center= 7.4D-01, 2.1D-01, 1.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 3.875019 10 C s 155 -2.664091 6 C s
68 -2.629847 3 O s 128 2.430631 5 C py
304 -1.993295 11 C s 217 -1.850118 8 C s
159 1.815235 6 C s 184 1.636087 7 C s
302 -1.634904 11 C py 244 1.620817 9 C py
Vector 345 Occ=0.000000D+00 E= 3.723511D+00
MO Center= 7.1D-01, -1.6D-01, 1.4D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -6.602101 7 C s 155 6.031576 6 C s
213 5.427891 8 C s 242 -4.153995 9 C s
273 3.896819 10 C py 126 -3.515700 5 C s
127 -3.372547 5 C px 217 3.184433 8 C s
271 3.125523 10 C s 244 -2.839923 9 C py
Vector 346 Occ=0.000000D+00 E= 3.728222D+00
MO Center= 7.3D-01, 5.2D-01, 2.3D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 10.696289 9 C s 126 10.504375 5 C s
184 10.279688 7 C s 213 -10.330261 8 C s
271 -9.181763 10 C s 155 -8.950167 6 C s
273 -6.723947 10 C py 127 4.978905 5 C px
186 -4.521990 7 C py 214 4.487025 8 C px
Vector 347 Occ=0.000000D+00 E= 3.766366D+00
MO Center= 7.5D-01, 8.1D-02, 1.6D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.645635 9 C s 271 -5.800281 10 C s
213 -3.541368 8 C s 272 -3.205261 10 C px
39 3.055208 2 C s 329 -2.745639 12 O s
300 2.659445 11 C s 199 2.540999 7 C dxy
358 2.355868 13 O s 409 -2.291582 17 H s
Vector 348 Occ=0.000000D+00 E= 3.777816D+00
MO Center= -2.6D-01, 6.7D-01, 6.5D-04, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.077138 2 C s 188 3.460270 7 C s
155 -2.983151 6 C s 217 2.537577 8 C s
160 -2.421923 6 C px 126 2.321570 5 C s
43 2.230360 2 C s 157 2.199954 6 C py
14 -2.171987 1 C s 127 2.115273 5 C px
Vector 349 Occ=0.000000D+00 E= 3.804411D+00
MO Center= 9.3D-01, 4.1D-01, 2.6D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.271407 4 O s 217 3.143847 8 C s
429 3.108735 19 H s 227 -2.974366 8 C dxx
242 2.762387 9 C s 439 -2.652971 20 H s
213 -2.407063 8 C s 300 -2.417231 11 C s
419 -2.343717 18 H s 358 2.323460 13 O s
Vector 350 Occ=0.000000D+00 E= 3.810126D+00
MO Center= -8.2D-01, 3.8D-01, 3.8D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.860021 6 C s 213 4.400216 8 C s
126 -4.236200 5 C s 242 -3.216698 9 C s
97 3.184981 4 O s 184 -2.970277 7 C s
14 -2.794438 1 C s 286 2.566684 10 C dxy
199 -2.532994 7 C dxy 304 2.512812 11 C s
Vector 351 Occ=0.000000D+00 E= 3.823380D+00
MO Center= -1.2D+00, 2.2D-02, -3.6D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 3.076514 8 C s 271 2.886375 10 C s
329 2.741279 12 O s 97 -2.574763 4 O s
300 -2.379023 11 C s 272 2.332158 10 C px
242 -2.292860 9 C s 155 2.239178 6 C s
14 2.125365 1 C s 302 2.084420 11 C py
Vector 352 Occ=0.000000D+00 E= 3.828911D+00
MO Center= 5.3D-01, 5.8D-01, 2.3D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 5.959634 5 C px 273 -5.181197 10 C py
271 -4.864518 10 C s 213 -4.572401 8 C s
300 -3.986988 11 C s 242 3.858178 9 C s
101 3.694540 4 O s 184 3.596439 7 C s
217 2.979102 8 C s 97 2.709445 4 O s
Vector 353 Occ=0.000000D+00 E= 3.846066D+00
MO Center= -1.4D-01, 4.6D-01, 5.6D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 12.538810 9 C s 184 12.303773 7 C s
213 -12.139162 8 C s 271 -12.160510 10 C s
155 -11.130304 6 C s 126 9.126186 5 C s
214 5.723238 8 C px 244 5.181712 9 C py
217 -4.651752 8 C s 127 4.599194 5 C px
Vector 354 Occ=0.000000D+00 E= 3.856445D+00
MO Center= 6.0D-01, 1.8D-01, 1.8D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
429 -4.885295 19 H s 227 4.462187 8 C dxx
199 -4.259048 7 C dxy 122 3.955698 5 C s
257 3.855047 9 C dxy 143 3.600055 5 C dyy
419 3.501792 18 H s 39 -3.159581 2 C s
286 3.126421 10 C dxy 439 3.006968 20 H s
Vector 355 Occ=0.000000D+00 E= 3.912829D+00
MO Center= -2.1D+00, 6.6D-01, -1.7D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.740950 5 C s 271 -5.942139 10 C s
97 -4.246327 4 O s 272 3.629609 10 C px
184 3.154430 7 C s 213 -3.069809 8 C s
155 -2.972326 6 C s 128 -2.439025 5 C py
358 -2.350760 13 O s 188 2.220393 7 C s
Vector 356 Occ=0.000000D+00 E= 3.940200D+00
MO Center= 2.9D-01, -1.1D-01, 2.1D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -15.419140 10 C s 126 14.147194 5 C s
155 -9.144063 6 C s 213 -8.891224 8 C s
184 8.567642 7 C s 242 7.997675 9 C s
273 -6.854512 10 C py 127 6.479412 5 C px
170 4.576253 6 C dxy 257 -4.567797 9 C dxy
Vector 357 Occ=0.000000D+00 E= 3.947881D+00
MO Center= -5.1D-01, -4.6D-01, 2.7D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.713787 5 C s 155 -6.494702 6 C s
271 -5.617164 10 C s 184 4.471636 7 C s
257 -3.550189 9 C dxy 213 -2.985697 8 C s
227 -2.715523 8 C dxx 43 -2.580331 2 C s
122 -2.580610 5 C s 429 2.587130 19 H s
Vector 358 Occ=0.000000D+00 E= 3.967356D+00
MO Center= 2.4D+00, 1.1D+00, 3.3D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 3.984061 10 C s 126 -3.285047 5 C s
155 2.261493 6 C s 242 -2.115456 9 C s
184 -1.827329 7 C s 213 1.800254 8 C s
257 1.287882 9 C dxy 199 -1.040664 7 C dxy
214 -1.040173 8 C px 157 -1.025931 6 C py
Vector 359 Occ=0.000000D+00 E= 3.978652D+00
MO Center= -2.2D+00, 3.4D-01, 1.0D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.258689 5 C s 271 -3.087992 10 C s
97 -2.257188 4 O s 242 1.974604 9 C s
14 1.884521 1 C s 243 -1.600944 9 C px
184 1.498479 7 C s 155 -1.484485 6 C s
213 -1.325798 8 C s 43 -1.203430 2 C s
Vector 360 Occ=0.000000D+00 E= 4.004128D+00
MO Center= 2.1D+00, 9.8D-01, 3.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 1.719596 9 C s 271 -1.389061 10 C s
272 -1.099524 10 C px 315 1.076369 11 C dxy
126 1.052891 5 C s 155 -0.937832 6 C s
184 0.872443 7 C s 301 0.808107 11 C px
285 0.763507 10 C dxx 362 0.756992 13 O s
Vector 361 Occ=0.000000D+00 E= 4.007701D+00
MO Center= 1.0D-01, -1.2D+00, -3.2D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.282264 9 C s 272 -4.324942 10 C px
155 -3.243401 6 C s 213 -3.236044 8 C s
271 -2.990830 10 C s 184 2.960427 7 C s
301 2.551250 11 C px 243 -2.409518 9 C px
329 -2.313661 12 O s 128 2.251770 5 C py
Vector 362 Occ=0.000000D+00 E= 4.018153D+00
MO Center= 7.4D-01, 9.8D-01, 3.4D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 1.280359 9 C s 272 -1.188572 10 C px
43 0.980545 2 C s 243 -0.951712 9 C px
273 0.954064 10 C py 128 0.934655 5 C py
271 -0.839066 10 C s 450 0.818330 21 H s
141 0.809650 5 C dxy 11 -0.794277 1 C px
Vector 363 Occ=0.000000D+00 E= 4.030307D+00
MO Center= -1.6D+00, 7.1D-01, -1.3D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.705583 5 C s 271 -3.426629 10 C s
14 -2.939710 1 C s 273 -2.225739 10 C py
184 1.983081 7 C s 155 -1.806847 6 C s
128 -1.783876 5 C py 11 1.727801 1 C px
242 1.732001 9 C s 127 1.692292 5 C px
Vector 364 Occ=0.000000D+00 E= 4.043934D+00
MO Center= 1.7D+00, 8.6D-01, 2.8D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.177367 1 C s 43 -1.560951 2 C s
217 1.387414 8 C s 242 -1.213231 9 C s
131 1.078169 5 C px 184 -1.061954 7 C s
160 -1.045242 6 C px 213 1.023491 8 C s
155 0.928321 6 C s 271 0.838367 10 C s
Vector 365 Occ=0.000000D+00 E= 4.052224D+00
MO Center= 4.1D-01, 1.9D-01, 1.6D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 4.414492 11 C s 273 4.376181 10 C py
126 -3.918378 5 C s 14 -3.585818 1 C s
128 3.377712 5 C py 43 3.245694 2 C s
170 -3.238860 6 C dxy 141 3.208616 5 C dxy
285 -2.555786 10 C dxx 127 -2.541049 5 C px
Vector 366 Occ=0.000000D+00 E= 4.095918D+00
MO Center= 9.3D-01, 1.4D-01, 1.6D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 9.396172 10 C s 242 -7.003788 9 C s
126 -6.936591 5 C s 213 6.419886 8 C s
227 -5.547954 8 C dxx 429 5.341311 19 H s
257 -3.531917 9 C dxy 209 -3.313668 8 C s
439 -3.329544 20 H s 259 2.906614 9 C dyy
Vector 367 Occ=0.000000D+00 E= 4.118820D+00
MO Center= -8.6D-01, 9.1D-01, 2.8D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.186701 7 C s 271 -4.834851 10 C s
419 4.109614 18 H s 14 3.778216 1 C s
213 -3.533877 8 C s 242 3.360284 9 C s
201 -3.238680 7 C dyy 97 -3.220412 4 O s
199 -3.160240 7 C dxy 180 -3.131746 7 C s
Vector 368 Occ=0.000000D+00 E= 4.125086D+00
MO Center= -2.8D+00, 6.8D-01, -1.8D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.883551 5 C s 242 -2.136079 9 C s
419 -2.146743 18 H s 450 -2.120737 21 H s
272 2.109520 10 C px 199 2.089391 7 C dxy
128 -1.980842 5 C py 273 -1.956573 10 C py
184 -1.752227 7 C s 97 1.733767 4 O s
Vector 369 Occ=0.000000D+00 E= 4.138067D+00
MO Center= -1.6D+00, 7.9D-01, -1.5D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -9.144858 10 C s 126 8.587571 5 C s
184 6.954874 7 C s 155 -6.263529 6 C s
213 -6.065451 8 C s 242 4.992137 9 C s
14 -2.864134 1 C s 188 2.808016 7 C s
127 2.759594 5 C px 419 2.655783 18 H s
Vector 370 Occ=0.000000D+00 E= 4.149727D+00
MO Center= 1.4D+00, 3.9D-01, 2.3D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.931604 7 C s 126 5.133142 5 C s
213 -4.673049 8 C s 257 -4.058517 9 C dxy
439 -3.684329 20 H s 180 -3.268282 7 C s
141 3.170837 5 C dxy 419 3.180908 18 H s
271 -3.124958 10 C s 286 -2.993824 10 C dxy
Vector 371 Occ=0.000000D+00 E= 4.155381D+00
MO Center= -2.4D+00, 4.7D-01, 1.6D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.269840 4 O s 242 -3.776442 9 C s
184 -3.192887 7 C s 155 2.441133 6 C s
419 -2.414281 18 H s 199 2.344368 7 C dxy
271 2.345227 10 C s 213 2.208581 8 C s
170 2.048303 6 C dxy 201 1.981508 7 C dyy
Vector 372 Occ=0.000000D+00 E= 4.172197D+00
MO Center= 1.7D+00, 8.0D-01, 3.3D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 5.271101 9 C s 409 5.026480 17 H s
213 -4.878364 8 C s 155 4.510061 6 C s
439 4.183094 20 H s 170 3.337401 6 C dxy
259 -3.275664 9 C dyy 209 3.092935 8 C s
127 -2.992076 5 C px 172 -2.922676 6 C dyy
Vector 373 Occ=0.000000D+00 E= 4.195221D+00
MO Center= 5.9D-01, 3.0D-01, 2.8D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 9.254443 6 C s 184 -7.971440 7 C s
213 6.906165 8 C s 242 -4.430012 9 C s
300 4.085439 11 C s 288 3.560156 10 C dyy
286 3.176183 10 C dxy 126 -2.968940 5 C s
214 -2.950956 8 C px 128 -2.796415 5 C py
Vector 374 Occ=0.000000D+00 E= 4.230122D+00
MO Center= 8.9D-01, 6.6D-01, 3.2D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 10.269638 6 C s 242 -9.497978 9 C s
184 -8.990085 7 C s 213 8.610735 8 C s
126 -6.617155 5 C s 151 -4.835732 6 C s
271 4.629925 10 C s 238 4.448946 9 C s
180 4.182071 7 C s 169 -3.717371 6 C dxx
Vector 375 Occ=0.000000D+00 E= 4.260583D+00
MO Center= 9.0D-02, -2.4D-01, 2.2D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 4.636763 8 C s 184 -3.961921 7 C s
217 -3.448553 8 C s 170 -3.403102 6 C dxy
199 -3.246746 7 C dxy 68 -2.962080 3 O s
159 2.773488 6 C s 271 -2.676852 10 C s
450 2.372741 21 H s 230 -2.200630 8 C dyy
Vector 376 Occ=0.000000D+00 E= 4.269814D+00
MO Center= 1.7D+00, 9.3D-01, 3.3D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.172476 5 C s 244 2.984482 9 C py
213 -2.928962 8 C s 184 -2.475700 7 C s
257 -2.424508 9 C dxy 215 2.191345 8 C py
273 -2.123883 10 C py 156 2.062045 6 C px
155 -2.005836 6 C s 170 -1.917393 6 C dxy
Vector 377 Occ=0.000000D+00 E= 4.274385D+00
MO Center= -1.9D+00, 5.1D-02, 2.4D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 2.783062 10 C s 242 -2.399350 9 C s
39 2.048357 2 C s 409 1.941025 17 H s
10 -1.762423 1 C s 68 -1.717461 3 O s
302 1.715435 11 C py 272 1.682767 10 C px
329 1.674094 12 O s 217 -1.616474 8 C s
Vector 378 Occ=0.000000D+00 E= 4.301628D+00
MO Center= 1.2D+00, 3.5D-01, 2.6D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 4.315874 10 C s 156 3.976678 6 C px
126 -3.590119 5 C s 185 3.513476 7 C px
155 3.290887 6 C s 217 2.806259 8 C s
184 -2.739080 7 C s 128 2.674420 5 C py
122 2.632996 5 C s 329 -2.503382 12 O s
Vector 379 Occ=0.000000D+00 E= 4.339750D+00
MO Center= 1.5D+00, 6.3D-01, 3.0D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 4.900190 8 C py 126 4.273955 5 C s
185 -4.029374 7 C px 243 3.936974 9 C px
300 -3.926393 11 C s 140 3.879958 5 C dxx
159 3.663561 6 C s 288 -3.595071 10 C dyy
217 -3.497409 8 C s 304 -3.483745 11 C s
Vector 380 Occ=0.000000D+00 E= 4.404129D+00
MO Center= 6.0D-01, -1.4D-02, 3.4D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 5.668148 5 C py 156 4.914292 6 C px
215 -4.751109 8 C py 185 4.610311 7 C px
213 4.499591 8 C s 242 -4.136284 9 C s
244 -3.862507 9 C py 272 -3.805957 10 C px
273 3.767664 10 C py 243 -3.365408 9 C px
Vector 381 Occ=0.000000D+00 E= 4.410949D+00
MO Center= -2.4D-01, -4.5D-01, 3.6D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 4.681353 10 C px 128 -3.687558 5 C py
185 -3.425857 7 C px 215 3.238211 8 C py
243 3.247892 9 C px 156 -3.134694 6 C px
409 -2.594659 17 H s 180 -2.246224 7 C s
126 -2.101585 5 C s 140 -2.043380 5 C dxx
Vector 382 Occ=0.000000D+00 E= 4.444567D+00
MO Center= 1.4D+00, 4.0D-01, 3.0D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.165460 5 C s 217 -5.998833 8 C s
429 -5.972161 19 H s 128 -5.922859 5 C py
272 5.562625 10 C px 227 5.415949 8 C dxx
439 4.480532 20 H s 159 4.380761 6 C s
257 3.784575 9 C dxy 243 3.425870 9 C px
Vector 383 Occ=0.000000D+00 E= 4.576638D+00
MO Center= 1.2D+00, -3.0D-01, 1.6D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
439 4.948839 20 H s 170 4.785777 6 C dxy
199 3.943661 7 C dxy 300 3.547902 11 C s
184 3.191227 7 C s 259 -2.989428 9 C dyy
419 -2.962272 18 H s 409 2.659404 17 H s
217 -2.620374 8 C s 242 -2.351302 9 C s
Vector 384 Occ=0.000000D+00 E= 4.628798D+00
MO Center= 1.4D+00, 4.9D-01, 3.0D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.809217 5 C s 271 -10.052336 10 C s
242 8.381960 9 C s 213 -7.652715 8 C s
143 -7.507432 5 C dyy 286 -7.197956 10 C dxy
155 -6.954171 6 C s 151 6.599416 6 C s
209 6.335004 8 C s 122 -6.113362 5 C s
Vector 385 Occ=0.000000D+00 E= 4.689897D+00
MO Center= -3.0D+00, 7.6D-01, -1.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.566098 1 C s 43 -4.719394 2 C s
39 2.071777 2 C s 6 1.865861 1 C s
44 1.716207 2 C px 36 1.622700 2 C px
10 -1.578509 1 C s 7 1.542943 1 C px
24 1.461194 1 C dxx 53 -1.434591 2 C dxx
Vector 386 Occ=0.000000D+00 E= 4.729670D+00
MO Center= 2.3D+00, 8.2D-01, 3.1D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -4.487429 10 C s 184 4.355283 7 C s
242 3.879306 9 C s 155 -2.903303 6 C s
286 -2.880117 10 C dxy 217 2.619222 8 C s
131 2.510639 5 C px 126 2.468686 5 C s
429 -2.425497 19 H s 300 -2.059915 11 C s
Vector 387 Occ=0.000000D+00 E= 4.788014D+00
MO Center= 1.2D+00, 7.2D-01, 3.6D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.448429 6 C s 242 -3.564175 9 C s
170 -3.213573 6 C dxy 409 -3.094054 17 H s
257 2.599040 9 C dxy 272 2.040588 10 C px
127 -1.952418 5 C px 439 1.948816 20 H s
126 1.763798 5 C s 160 -1.736254 6 C px
Vector 388 Occ=0.000000D+00 E= 4.997028D+00
MO Center= 1.4D+00, 1.6D-01, 2.4D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.219939 5 C s 101 -1.918764 4 O s
271 1.901999 10 C s 14 -1.876695 1 C s
122 -1.730416 5 C s 304 1.726168 11 C s
300 1.699211 11 C s 429 1.664567 19 H s
239 -1.651440 9 C px 277 1.643632 10 C py
Vector 389 Occ=0.000000D+00 E= 5.045765D+00
MO Center= -3.2D+00, 4.9D-01, -1.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 1.155857 5 C py 8 -0.956039 1 C py
272 -0.960044 10 C px 271 0.954030 10 C s
9 -0.859057 1 C pz 393 -0.858067 15 H py
389 -0.835416 15 H s 384 -0.751240 14 H pz
155 -0.733802 6 C s 390 0.683369 15 H s
Vector 390 Occ=0.000000D+00 E= 5.079555D+00
MO Center= -9.1D-01, -2.1D+00, 1.2D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
357 1.426367 13 O pz 353 -1.145637 13 O pz
217 1.059666 8 C s 361 -1.054491 13 O pz
126 -0.819658 5 C s 188 0.749915 7 C s
304 -0.690249 11 C s 14 -0.674851 1 C s
365 0.641260 13 O pz 273 0.616100 10 C py
Vector 391 Occ=0.000000D+00 E= 5.107719D+00
MO Center= -3.2D-01, 5.3D-01, -6.9D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.729103 2 C s 14 -1.547758 1 C s
286 -1.279095 10 C dxy 124 1.067734 5 C py
126 1.065252 5 C s 182 1.035541 7 C py
184 0.988735 7 C s 180 -0.925896 7 C s
228 -0.904665 8 C dxy 201 -0.889782 7 C dyy
Vector 392 Occ=0.000000D+00 E= 5.117999D+00
MO Center= -1.2D+00, 1.0D+00, -3.5D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.985269 1 C s 43 -1.959288 2 C s
126 -1.467638 5 C s 188 -1.242653 7 C s
131 -1.219385 5 C px 160 1.035342 6 C px
44 1.026364 2 C px 124 0.993013 5 C py
39 0.981746 2 C s 153 0.864788 6 C py
Vector 393 Occ=0.000000D+00 E= 5.121741D+00
MO Center= 2.8D-01, -1.6D+00, -3.4D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.592400 5 C s 217 1.570335 8 C s
304 -1.455549 11 C s 188 1.421817 7 C s
248 -1.289321 9 C py 160 -1.270914 6 C px
131 1.204788 5 C px 14 1.184458 1 C s
328 -1.189578 12 O pz 324 0.955996 12 O pz
Vector 394 Occ=0.000000D+00 E= 5.132394D+00
MO Center= 1.8D+00, 3.3D-01, 2.0D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 1.878442 6 C px 300 1.604717 11 C s
248 1.564702 9 C py 217 -1.540262 8 C s
188 -1.516254 7 C s 151 -1.475741 6 C s
155 1.402512 6 C s 180 1.354337 7 C s
304 1.301404 11 C s 126 -1.281956 5 C s
Vector 395 Occ=0.000000D+00 E= 5.143395D+00
MO Center= -1.0D+00, 1.2D+00, -5.9D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.033272 4 O s 127 0.982967 5 C px
156 -0.909144 6 C px 209 -0.899695 8 C s
66 0.880271 3 O py 67 0.877122 3 O pz
184 0.863450 7 C s 155 -0.840302 6 C s
101 0.835759 4 O s 141 -0.817592 5 C dxy
Vector 396 Occ=0.000000D+00 E= 5.242616D+00
MO Center= 1.4D+00, 8.0D-01, 3.6D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 4.756333 8 C dxx 201 -4.038507 7 C dyy
257 3.725900 9 C dxy 429 -3.602021 19 H s
419 3.538505 18 H s 273 3.247309 10 C py
180 -2.829339 7 C s 209 2.815846 8 C s
170 -2.746421 6 C dxy 199 -2.589321 7 C dxy
Vector 397 Occ=0.000000D+00 E= 5.256741D+00
MO Center= 5.4D-01, 6.2D-01, 3.4D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 4.040558 5 C py 272 -3.900636 10 C px
199 3.319087 7 C dxy 155 -3.191212 6 C s
227 -3.027193 8 C dxx 170 2.555165 6 C dxy
101 2.514140 4 O s 429 2.513725 19 H s
188 2.316904 7 C s 259 2.252754 9 C dyy
Vector 398 Occ=0.000000D+00 E= 5.339997D+00
MO Center= -4.3D-01, 8.3D-01, -4.5D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.460488 1 C s 217 3.072685 8 C s
43 -2.795492 2 C s 101 2.793064 4 O s
40 -2.385614 2 C px 159 -2.246792 6 C s
39 -1.974622 2 C s 44 1.979996 2 C px
141 1.800785 5 C dxy 228 1.651614 8 C dxy
Vector 399 Occ=0.000000D+00 E= 5.370932D+00
MO Center= -2.1D-01, 4.7D-01, -2.9D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 -3.411312 5 C py 14 3.388010 1 C s
43 -2.789063 2 C s 272 2.748821 10 C px
155 2.172614 6 C s 44 1.867214 2 C px
141 -1.763908 5 C dxy 157 -1.715385 6 C py
271 -1.718423 10 C s 228 -1.680136 8 C dxy
Vector 400 Occ=0.000000D+00 E= 5.431552D+00
MO Center= 8.2D-01, -1.7D+00, -1.9D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 3.598963 10 C dxy 273 -2.844372 10 C py
141 -2.703767 5 C dxy 124 -2.151263 5 C py
302 -1.873656 11 C py 358 -1.775927 13 O s
288 -1.674640 10 C dyy 127 1.545723 5 C px
301 -1.531904 11 C px 128 -1.514994 5 C py
Vector 401 Occ=0.000000D+00 E= 5.640938D+00
MO Center= -1.3D+00, 5.3D-01, 1.7D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
273 3.383865 10 C py 271 3.018611 10 C s
217 2.557541 8 C s 140 -2.489222 5 C dxx
127 -2.371059 5 C px 170 -2.369179 6 C dxy
300 2.275279 11 C s 39 2.226398 2 C s
128 2.235841 5 C py 43 -1.951117 2 C s
Vector 402 Occ=0.000000D+00 E= 5.774073D+00
MO Center= -6.5D-01, -2.0D+00, 1.3D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 3.553848 10 C s 126 -2.989093 5 C s
272 -2.341545 10 C px 285 -2.285685 10 C dxx
300 -1.906112 11 C s 362 1.840573 13 O s
329 -1.739547 12 O s 128 1.711751 5 C py
302 -1.663398 11 C py 143 1.635193 5 C dyy
Vector 403 Occ=0.000000D+00 E= 5.953512D+00
MO Center= -9.8D-01, 3.9D-01, 2.8D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.677208 6 C s 271 4.496716 10 C s
127 -4.190863 5 C px 242 -3.771895 9 C s
184 -3.072003 7 C s 126 -2.953938 5 C s
272 2.873334 10 C px 273 2.387289 10 C py
170 -2.249078 6 C dxy 213 2.064700 8 C s
Vector 404 Occ=0.000000D+00 E= 6.132943D+00
MO Center= -3.1D-01, -2.1D+00, 1.7D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 3.460764 10 C dxy 155 2.618996 6 C s
242 -2.030850 9 C s 257 1.934432 9 C dxy
143 1.874055 5 C dyy 298 -1.740499 11 C py
128 -1.631628 5 C py 126 -1.595099 5 C s
184 -1.578422 7 C s 272 1.490342 10 C px
Vector 405 Occ=0.000000D+00 E= 6.327605D+00
MO Center= -1.6D+00, 1.5D+00, -8.5D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 2.325041 2 C s 155 -2.307384 6 C s
39 -1.983621 2 C s 38 -1.958037 2 C pz
37 1.883975 2 C py 67 -1.562546 3 O pz
66 1.546698 3 O py 126 1.491629 5 C s
184 1.416473 7 C s 57 -1.393340 2 C dyz
Vector 406 Occ=0.000000D+00 E= 6.469797D+00
MO Center= 4.6D-01, -2.6D+00, -2.5D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 2.712763 9 C s 315 2.479922 11 C dxy
297 -2.180653 11 C px 285 1.919594 10 C dxx
298 1.843409 11 C py 317 -1.827820 11 C dyy
238 -1.600776 9 C s 296 -1.604808 11 C s
327 1.572756 12 O py 213 -1.484811 8 C s
Vector 407 Occ=0.000000D+00 E= 6.823772D+00
MO Center= 6.1D-01, -2.7D+00, -3.6D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 -1.279561 12 O dxz 126 1.270309 5 C s
341 -1.004818 12 O dyz 368 -0.773575 13 O dxz
272 0.733346 10 C px 273 -0.718974 10 C py
345 0.640053 12 O dxz 155 -0.565762 6 C s
347 0.511181 12 O dyz 301 -0.438561 11 C px
Vector 408 Occ=0.000000D+00 E= 6.836787D+00
MO Center= -1.5D+00, 1.6D+00, -1.0D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 -1.326315 6 C px 77 1.304539 3 O dxy
78 1.130263 3 O dxz 97 1.048499 4 O s
128 -0.939741 5 C py 184 0.776916 7 C s
83 -0.693199 3 O dxy 185 -0.654674 7 C px
143 -0.631624 5 C dyy 84 -0.605501 3 O dxz
Vector 409 Occ=0.000000D+00 E= 6.901720D+00
MO Center= -1.5D+00, 1.7D+00, -1.1D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 1.400637 5 C px 101 1.285668 4 O s
97 1.184896 4 O s 155 -1.078687 6 C s
273 -1.029572 10 C py 39 -1.001970 2 C s
80 0.915222 3 O dyz 184 0.891113 7 C s
271 -0.875446 10 C s 76 -0.833156 3 O dxx
Vector 410 Occ=0.000000D+00 E= 6.915179D+00
MO Center= -5.5D-01, -2.3D+00, 1.1D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
370 1.533041 13 O dyz 217 1.272960 8 C s
272 -1.241094 10 C px 97 1.161511 4 O s
128 1.150569 5 C py 155 -1.142627 6 C s
242 0.984612 9 C s 376 -0.936757 13 O dyz
160 -0.764876 6 C px 159 -0.688084 6 C s
Vector 411 Occ=0.000000D+00 E= 6.947691D+00
MO Center= 8.7D-01, -2.7D+00, -4.6D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.517104 5 C s 301 -1.284379 11 C px
273 -1.241675 10 C py 358 -1.209996 13 O s
338 1.101536 12 O dxy 315 1.059522 11 C dxy
127 1.011136 5 C px 329 0.998958 12 O s
362 -0.947488 13 O s 271 -0.844333 10 C s
Vector 412 Occ=0.000000D+00 E= 7.019376D+00
MO Center= -1.3D+00, 6.1D-01, -4.6D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 1.769071 5 C py 155 -1.486965 6 C s
272 -1.384857 10 C px 271 1.299100 10 C s
141 -1.012672 5 C dxy 242 0.935802 9 C s
170 -0.832829 6 C dxy 107 0.801173 4 O dxz
273 0.766918 10 C py 79 0.650932 3 O dyy
Vector 413 Occ=0.000000D+00 E= 7.027324D+00
MO Center= -6.6D-01, -1.7D+00, -1.1D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 1.336672 13 O dxz 155 1.131757 6 C s
374 -0.951643 13 O dxz 170 0.836144 6 C dxy
271 -0.803243 10 C s 128 -0.760377 5 C py
43 0.658054 2 C s 286 -0.625668 10 C dxy
339 -0.605778 12 O dxz 316 -0.546876 11 C dxz
Vector 414 Occ=0.000000D+00 E= 7.070344D+00
MO Center= -1.2D+00, 4.9D-01, 7.2D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.777515 4 O s 217 1.483002 8 C s
109 1.318761 4 O dyz 155 -1.321830 6 C s
122 -1.144304 5 C s 126 1.126859 5 C s
115 -0.996489 4 O dyz 140 -0.991384 5 C dxx
160 -0.852365 6 C px 143 -0.841004 5 C dyy
Vector 415 Occ=0.000000D+00 E= 7.122423D+00
MO Center= -7.0D-02, -1.5D+00, -2.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 1.062420 11 C dxy 126 0.866328 5 C s
341 -0.861208 12 O dyz 286 0.777657 10 C dxy
347 0.693427 12 O dyz 339 0.655519 12 O dxz
170 -0.648023 6 C dxy 43 -0.610898 2 C s
128 -0.564354 5 C py 345 -0.528408 12 O dxz
Vector 416 Occ=0.000000D+00 E= 7.132357D+00
MO Center= -5.7D-01, -7.0D-01, -2.5D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 1.205675 10 C dxy 170 -1.041053 6 C dxy
257 0.856902 9 C dxy 341 0.821845 12 O dyz
143 0.751355 5 C dyy 199 -0.679885 7 C dxy
107 0.652503 4 O dxz 409 -0.625929 17 H s
347 -0.616933 12 O dyz 140 -0.580416 5 C dxx
Vector 417 Occ=0.000000D+00 E= 7.198155D+00
MO Center= -1.1D+00, 6.1D-02, 1.7D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 1.265444 5 C dxy 286 1.233041 10 C dxy
107 -1.141843 4 O dxz 106 -1.017968 4 O dxy
113 0.983285 4 O dxz 257 0.944410 9 C dxy
97 0.914978 4 O s 112 0.902371 4 O dxy
155 0.820206 6 C s 315 0.814307 11 C dxy
Vector 418 Occ=0.000000D+00 E= 7.281032D+00
MO Center= -4.1D-01, -2.0D+00, -1.0D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 4.616974 13 O s 329 -3.024139 12 O s
301 2.991209 11 C px 272 -2.149596 10 C px
126 -2.094825 5 C s 333 -1.556613 12 O s
68 1.512360 3 O s 302 -1.485541 11 C py
362 1.417989 13 O s 242 1.404913 9 C s
Vector 419 Occ=0.000000D+00 E= 7.295667D+00
MO Center= -1.4D+00, 1.0D+00, -7.7D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.426514 3 O s 39 2.017969 2 C s
42 1.965022 2 C pz 101 -1.933021 4 O s
41 -1.871291 2 C py 56 -1.447509 2 C dyy
58 -1.351139 2 C dzz 300 1.309199 11 C s
69 -1.239086 3 O px 71 1.193535 3 O pz
Vector 420 Occ=0.000000D+00 E= 7.330151D+00
MO Center= 1.4D-01, -1.6D+00, -4.8D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.641598 3 O s 329 2.367799 12 O s
317 -2.182281 11 C dyy 286 1.952490 10 C dxy
97 1.765632 4 O s 242 1.632098 9 C s
271 -1.400281 10 C s 155 -1.299039 6 C s
330 -1.273956 12 O px 257 1.222169 9 C dxy
Vector 421 Occ=0.000000D+00 E= 7.367388D+00
MO Center= -7.4D-01, -9.9D-02, -5.7D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.030753 3 O s 97 2.757029 4 O s
53 -1.924673 2 C dxx 10 -1.684040 1 C s
358 1.653677 13 O s 39 1.324303 2 C s
35 -1.305748 2 C s 86 -1.148200 3 O dyz
71 1.131827 3 O pz 70 -1.104322 3 O py
Vector 422 Occ=0.000000D+00 E= 7.391280D+00
MO Center= -9.9D-02, -2.0D+00, -2.2D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 4.406572 13 O s 329 3.873388 12 O s
314 -2.546185 11 C dxx 126 2.421289 5 C s
68 -2.044159 3 O s 242 2.009447 9 C s
296 -1.919702 11 C s 317 -1.778081 11 C dyy
331 1.728002 12 O py 273 -1.680975 10 C py
Vector 423 Occ=0.000000D+00 E= 7.468967D+00
MO Center= -1.0D+00, -5.0D-01, 1.6D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.052613 5 C s 14 -2.040447 1 C s
97 1.976863 4 O s 271 -1.854413 10 C s
155 -1.733834 6 C s 43 1.679236 2 C s
329 1.662490 12 O s 213 -1.563783 8 C s
304 1.497398 11 C s 314 -1.336124 11 C dxx
Vector 424 Occ=0.000000D+00 E= 7.494043D+00
MO Center= -9.3D-01, -9.7D-01, 1.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 2.146769 12 O s 217 1.982368 8 C s
300 1.829479 11 C s 159 -1.783589 6 C s
141 1.753271 5 C dxy 43 -1.703745 2 C s
126 1.641021 5 C s 14 1.562290 1 C s
304 1.466258 11 C s 314 -1.462211 11 C dxx
Vector 425 Occ=0.000000D+00 E= 7.581984D+00
MO Center= -1.0D+00, -5.8D-01, 2.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.942728 4 O s 155 -2.538651 6 C s
127 2.471370 5 C px 98 2.335586 4 O px
122 -1.986882 5 C s 242 1.593194 9 C s
271 -1.566652 10 C s 272 -1.431766 10 C px
140 -1.285702 5 C dxx 143 -1.259706 5 C dyy
Vector 426 Occ=0.000000D+00 E= 7.651642D+00
MO Center= -9.0D-01, -1.2D+00, 2.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
273 -2.382067 10 C py 97 2.249401 4 O s
127 2.069556 5 C px 358 2.017843 13 O s
98 1.870333 4 O px 449 -1.875291 21 H s
126 1.744712 5 C s 140 -1.715883 5 C dxx
122 -1.595782 5 C s 373 -1.426527 13 O dxy
Vector 427 Occ=0.000000D+00 E= 8.613484D+00
MO Center= 1.8D+00, 7.1D-01, 3.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 3.548312 8 C s 126 3.450379 5 C s
180 3.325762 7 C s 238 3.066433 9 C s
151 3.037323 6 C s 14 2.800376 1 C s
184 2.591982 7 C s 43 -2.476327 2 C s
267 2.477227 10 C s 242 2.094192 9 C s
Vector 428 Occ=0.000000D+00 E= 8.742699D+00
MO Center= 1.5D+00, 4.5D-01, 2.9D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 -3.751868 9 C s 151 3.692861 6 C s
267 -3.590632 10 C s 180 3.040934 7 C s
271 -2.692321 10 C s 184 2.630449 7 C s
155 2.460481 6 C s 242 -2.264278 9 C s
284 1.685759 10 C dzz 255 1.655360 9 C dzz
Vector 429 Occ=0.000000D+00 E= 8.752102D+00
MO Center= 1.2D+00, 5.1D-01, 3.2D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.103271 5 C s 122 3.651888 5 C s
209 -3.526129 8 C s 213 -3.092424 8 C s
267 2.979983 10 C s 151 2.466550 6 C s
140 -2.433163 5 C dxx 134 -2.036946 5 C dxx
139 -2.044330 5 C dzz 137 -2.007748 5 C dyy
Vector 430 Occ=0.000000D+00 E= 8.823849D+00
MO Center= -3.1D+00, 8.4D-01, -2.1D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.130379 1 C s 6 5.982364 1 C s
39 4.124568 2 C s 14 3.530130 1 C s
43 -3.343725 2 C s 18 -2.829967 1 C dxx
21 -2.828289 1 C dyy 23 -2.826532 1 C dzz
35 2.686485 2 C s 27 -2.189710 1 C dyy
Vector 431 Occ=0.000000D+00 E= 8.898078D+00
MO Center= -1.3D+00, 3.0D-02, -2.8D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.943978 2 C s 10 -4.703363 1 C s
300 -4.201191 11 C s 35 3.910873 2 C s
296 -3.298383 11 C s 50 -2.252276 2 C dyy
52 -2.254992 2 C dzz 56 -2.246368 2 C dyy
58 -2.253168 2 C dzz 47 -2.198174 2 C dxx
Vector 432 Occ=0.000000D+00 E= 8.905791D+00
MO Center= -4.9D-01, -8.8D-01, -1.8D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 6.657539 11 C s 39 5.807192 2 C s
296 4.456097 11 C s 10 -3.499599 1 C s
35 2.652751 2 C s 304 2.637179 11 C s
308 -2.417485 11 C dxx 311 -2.420366 11 C dyy
313 -2.409754 11 C dzz 314 -2.399919 11 C dxx
Vector 433 Occ=0.000000D+00 E= 8.977170D+00
MO Center= 1.5D+00, 6.9D-01, 3.4D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.811597 7 C s 271 5.354572 10 C s
155 -4.578758 6 C s 242 -4.187950 9 C s
188 -3.533293 7 C s 304 3.468468 11 C s
180 3.338079 7 C s 151 -2.714837 6 C s
267 2.678754 10 C s 300 -2.603751 11 C s
Vector 434 Occ=0.000000D+00 E= 8.994687D+00
MO Center= 1.6D+00, 4.9D-01, 2.9D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.118625 5 C s 213 5.632459 8 C s
155 -4.414429 6 C s 217 -4.320655 8 C s
159 3.646241 6 C s 242 -3.366396 9 C s
209 3.272640 8 C s 271 -2.665735 10 C s
122 2.526003 5 C s 140 -2.362038 5 C dxx
Vector 435 Occ=0.000000D+00 E= 9.105426D+00
MO Center= 1.5D+00, 3.7D-01, 2.8D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.147107 5 C s 271 -8.152127 10 C s
242 7.000254 9 C s 155 -6.598610 6 C s
213 -6.258240 8 C s 184 6.010638 7 C s
300 2.932380 11 C s 238 2.344025 9 C s
209 -2.150709 8 C s 217 2.075390 8 C s
Vector 436 Occ=0.000000D+00 E= 1.773379D+01
MO Center= -1.2D-01, -2.4D+00, -1.6D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
354 5.828978 13 O s 325 4.986961 12 O s
358 4.324359 13 O s 329 3.920007 12 O s
217 2.903812 8 C s 366 -2.475015 13 O dxx
369 -2.477366 13 O dyy 371 -2.486518 13 O dzz
337 -2.109943 12 O dxx 340 -2.114832 12 O dyy
Vector 437 Occ=0.000000D+00 E= 1.785633D+01
MO Center= -1.5D+00, 1.6D+00, -1.0D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 7.187671 3 O s 68 6.785400 3 O s
76 -3.144567 3 O dxx 79 -3.149485 3 O dyy
81 -3.149867 3 O dzz 217 -2.717293 8 C s
82 -2.695903 3 O dxx 85 -2.649742 3 O dyy
87 -2.646592 3 O dzz 72 -2.428214 3 O s
Vector 438 Occ=0.000000D+00 E= 1.798257D+01
MO Center= 9.7D-02, -2.3D+00, -2.0D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 6.095480 12 O s 325 5.416913 12 O s
358 -4.883488 13 O s 354 -4.358356 13 O s
126 2.861414 5 C s 337 -2.421448 12 O dxx
340 -2.429781 12 O dyy 342 -2.426391 12 O dzz
97 2.390309 4 O s 93 2.203188 4 O s
Vector 439 Occ=0.000000D+00 E= 1.801759D+01
MO Center= -1.1D+00, 7.1D-02, 3.2D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.559146 4 O s 93 6.748863 4 O s
108 -3.083585 4 O dyy 105 -3.060996 4 O dxx
110 -3.075001 4 O dzz 111 -2.887935 4 O dxx
116 -2.797964 4 O dzz 114 -2.782468 4 O dyy
127 2.381365 5 C px 68 -2.334694 3 O s
Vector 440 Occ=0.000000D+00 E= 3.482796D+01
MO Center= 1.8D+00, 6.3D-01, 3.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.072675 5 C s 242 3.276282 9 C s
14 3.244175 1 C s 209 3.228998 8 C s
184 3.163319 7 C s 151 2.859627 6 C s
238 2.711275 9 C s 180 2.690445 7 C s
43 -2.544263 2 C s 267 2.166495 10 C s
Vector 441 Occ=0.000000D+00 E= 3.535159D+01
MO Center= -3.1D+00, 8.0D-01, -1.6D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.641124 1 C s 6 5.631511 1 C s
14 4.435486 1 C s 43 -4.213205 2 C s
2 -4.152910 1 C s 39 3.958484 2 C s
18 -2.542141 1 C dxx 21 -2.531034 1 C dyy
23 -2.529343 1 C dzz 24 -2.485835 1 C dxx
Vector 442 Occ=0.000000D+00 E= 3.582727D+01
MO Center= 1.5D+00, 8.7D-02, 2.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 7.039748 11 C s 184 -5.770095 7 C s
242 4.309713 9 C s 271 -4.260804 10 C s
180 -3.983893 7 C s 176 3.109191 7 C s
296 2.827678 11 C s 292 -2.716009 11 C s
43 2.698147 2 C s 14 -2.552294 1 C s
Vector 443 Occ=0.000000D+00 E= 3.588791D+01
MO Center= -2.0D+00, 1.0D+00, -3.1D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.627147 2 C s 10 -5.918775 1 C s
35 4.228936 2 C s 31 -4.172066 2 C s
53 -3.370765 2 C dxx 56 -3.307550 2 C dyy
58 -3.245023 2 C dzz 50 -2.564553 2 C dyy
52 -2.567692 2 C dzz 47 -2.530650 2 C dxx
Vector 444 Occ=0.000000D+00 E= 3.596685D+01
MO Center= 1.7D+00, 9.7D-01, 3.8D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.146009 6 C s 213 -5.369488 8 C s
217 4.753587 8 C s 242 4.531435 9 C s
151 3.603721 6 C s 209 -3.257721 8 C s
147 -3.131099 6 C s 160 -2.787389 6 C px
172 -2.722891 6 C dyy 205 2.682498 8 C s
Vector 445 Occ=0.000000D+00 E= 3.614880D+01
MO Center= 1.3D+00, -4.7D-01, 1.1D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.748658 8 C s 304 -5.348688 11 C s
188 4.814001 7 C s 184 -4.110964 7 C s
267 -3.965164 10 C s 271 -3.896429 10 C s
300 -3.710516 11 C s 296 -3.541759 11 C s
209 3.161890 8 C s 159 3.037825 6 C s
Vector 446 Occ=0.000000D+00 E= 3.630559D+01
MO Center= 1.2D+00, -4.8D-01, 1.2D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 5.025510 10 C s 300 -4.654666 11 C s
238 4.516772 9 C s 126 -4.174158 5 C s
151 -3.422993 6 C s 234 -2.797263 9 C s
285 -2.382573 10 C dxx 127 -2.304654 5 C px
292 2.285237 11 C s 217 2.253666 8 C s
Vector 447 Occ=0.000000D+00 E= 3.639465D+01
MO Center= 7.2D-01, 2.6D-01, 2.7D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.881187 5 C s 122 3.713673 5 C s
242 -3.265421 9 C s 267 3.191093 10 C s
180 -3.104320 7 C s 118 -3.087318 5 C s
140 -2.998613 5 C dxx 217 -2.770907 8 C s
184 -2.606464 7 C s 300 -2.592096 11 C s
Vector 448 Occ=0.000000D+00 E= 3.686576D+01
MO Center= 9.4D-01, 4.0D-01, 3.0D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.007612 5 C s 271 -5.755743 10 C s
155 -4.449292 6 C s 122 4.084129 5 C s
242 3.932373 9 C s 300 3.632773 11 C s
118 -3.063903 5 C s 151 -2.977079 6 C s
209 -2.978284 8 C s 238 2.962802 9 C s
Vector 449 Occ=0.000000D+00 E= 6.723070D+01
MO Center= 1.2D-01, -2.4D+00, -2.9D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 4.688231 12 O s 325 3.918006 12 O s
354 3.378585 13 O s 358 3.273551 13 O s
321 -3.191351 12 O s 217 2.866131 8 C s
350 -2.698521 13 O s 159 -2.087663 6 C s
320 1.997480 12 O s 343 -1.827997 12 O dxx
Vector 450 Occ=0.000000D+00 E= 6.768344D+01
MO Center= -1.5D+00, 1.5D+00, -1.1D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.232410 3 O s 64 4.980511 3 O s
60 -4.200708 3 O s 217 -2.676053 8 C s
59 2.612782 3 O s 82 -2.519364 3 O dxx
85 -2.483268 3 O dyy 87 -2.482883 3 O dzz
72 -2.460610 3 O s 76 -2.287425 3 O dxx
Vector 451 Occ=0.000000D+00 E= 6.810956D+01
MO Center= -4.9D-02, -2.6D+00, -1.4D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 -6.049833 13 O s 329 5.912777 12 O s
354 -3.811726 13 O s 325 3.333364 12 O s
350 3.284053 13 O s 321 -2.915102 12 O s
126 2.708614 5 C s 272 2.294942 10 C px
377 2.062837 13 O dzz 349 -2.031676 13 O s
Vector 452 Occ=0.000000D+00 E= 6.898090D+01
MO Center= -1.2D+00, 3.4D-01, 4.7D-01, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.804667 4 O s 93 5.083573 4 O s
89 -4.476714 4 O s 127 3.172166 5 C px
217 -3.142052 8 C s 111 -3.052284 4 O dxx
116 -2.951169 4 O dzz 114 -2.921903 4 O dyy
88 2.742755 4 O s 108 -2.496315 4 O dyy
center of mass
--------------
x = 0.03122242 y = -0.04790365 z = -0.00609303
moments of inertia (a.u.)
------------------
1822.517427803148 269.874425471615 -217.310911765143
269.874425471615 2323.477229045518 -36.201330650202
-217.310911765143 -36.201330650202 3828.334045331852
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -47.000000 -47.000000 94.000000
1 1 0 0 -0.656043 -0.240226 -0.240226 -0.175592
1 0 1 0 1.575482 0.511878 0.511878 0.551726
1 0 0 1 0.849427 -0.086605 -0.086605 1.022636
2 2 0 0 -42.573394 -630.297750 -630.297750 1218.022105
2 1 1 0 3.125644 68.753443 68.753443 -134.381243
2 1 0 1 -0.348544 -57.299398 -57.299398 114.250251
2 0 2 0 -65.494253 -468.147878 -468.147878 870.801504
2 0 1 1 1.779461 -11.186854 -11.186854 24.153169
2 0 0 2 -58.091363 -71.287467 -71.287467 84.483571
Line search:
step= 1.00 grad=-4.7D-07 hess=-7.5D-08 energy= -648.178808 mode=accept
new step= 1.00 predicted energy= -648.178808
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 C 6.0000 -3.46393592 0.75808549 -0.15067073
2 C 6.0000 -2.02846663 1.09168590 -0.39086648
3 O 8.0000 -1.59505199 1.86729591 -1.18241692
4 O 8.0000 -1.22742199 0.34744573 0.45422941
5 C 6.0000 0.15795694 0.46656665 0.35500075
6 C 6.0000 0.75307850 1.69777437 0.56406420
7 C 6.0000 2.13238501 1.80293598 0.52060417
8 C 6.0000 2.91065959 0.68067302 0.26974577
9 C 6.0000 2.30242512 -0.54274168 0.06716870
10 C 6.0000 0.91517965 -0.67844587 0.10900445
11 C 6.0000 0.37904238 -2.06397774 -0.11087920
12 O 8.0000 1.08205135 -2.96182233 -0.48181773
13 O 8.0000 -0.91845855 -2.27634338 0.14259470
14 H 1.0000 -3.70060836 0.83779844 0.91027479
15 H 1.0000 -3.65511245 -0.27288479 -0.45530266
16 H 1.0000 -4.08916840 1.42868013 -0.73204032
17 H 1.0000 0.13500202 2.56471134 0.74878333
18 H 1.0000 2.59799583 2.76680543 0.68285303
19 H 1.0000 3.98928296 0.76126956 0.23514161
20 H 1.0000 2.87984454 -1.43601891 -0.13073016
21 H 1.0000 -1.32905387 -1.44634459 0.42243078
Atomic Mass
-----------
C 12.000000
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 779.9299964556
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.1755920770 0.5517258961 1.0226363550
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C9H8O4 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 : 21
No. of electrons : 94
Alpha electrons : 47
Beta electrons : 47
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: 457
number of shells: 191
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-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.
--- ---------- --------- --------- ---------
C 0.70 49 20.0 434
O 0.60 49 18.0 434
H 0.35 45 21.0 434
Grid pruning is: on
Number of quadrature shells: 997
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 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.63255E-07
Largest S eigenvalue : 7.81734E-06
!! The overlap matrix has 5 vectors deemed linearly dependent with
eigenvalues:
4.63D-07 1.33D-06 3.51D-06 5.66D-06 7.82D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe0 formula=C9H8O4 charge=0 mult=1
Time after variat. SCF: 6450.9
Time prior to 1st pass: 6451.0
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.08 62083302
Stack Space remaining (MW): 62.26 62256188
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -648.1788082388 -1.43D+03 1.32D-06 1.33D-07 6511.7
d= 0,ls=0.0,diis 2 -648.1788081953 4.35D-08 9.01D-07 5.78D-07 6572.7
Total DFT energy = -648.178808195278
One electron energy = -2430.718306292172
Coulomb energy = 1088.149374812256
Exchange-Corr. energy = -85.539873170926
Nuclear repulsion energy = 779.929996455564
Numeric. integr. density = 93.999994718924
Total iterative time = 121.8s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.930190D+01
MO Center= -1.2D+00, 3.5D-01, 4.5D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.552835 4 O s 89 0.464187 4 O s
97 0.040657 4 O s
Vector 2 Occ=2.000000D+00 E=-1.925380D+01
MO Center= -9.2D-01, -2.3D+00, 1.4D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
349 0.552776 13 O s 350 0.464451 13 O s
358 0.031767 13 O s
Vector 3 Occ=2.000000D+00 E=-1.923250D+01
MO Center= -1.6D+00, 1.9D+00, -1.2D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.552749 3 O s 60 0.464518 3 O s
68 0.034364 3 O s
Vector 4 Occ=2.000000D+00 E=-1.919330D+01
MO Center= 1.1D+00, -3.0D+00, -4.8D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
320 0.552751 12 O s 321 0.464529 12 O s
329 0.034680 12 O s
Vector 5 Occ=2.000000D+00 E=-1.039237D+01
MO Center= -2.0D+00, 1.1D+00, -3.9D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565175 2 C s 31 0.455138 2 C s
39 0.078503 2 C s
Vector 6 Occ=2.000000D+00 E=-1.036349D+01
MO Center= 3.8D-01, -2.1D+00, -1.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
291 0.565209 11 C s 292 0.455025 11 C s
300 0.054849 11 C s 296 0.026048 11 C s
Vector 7 Occ=2.000000D+00 E=-1.032510D+01
MO Center= 1.6D-01, 4.7D-01, 3.6D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.565221 5 C s 118 0.454649 5 C s
126 0.047147 5 C s 122 0.029979 5 C s
Vector 8 Occ=2.000000D+00 E=-1.026775D+01
MO Center= 9.2D-01, -6.8D-01, 1.1D-01, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 0.565025 10 C s 263 0.454573 10 C s
271 0.036951 10 C s 267 0.032205 10 C s
Vector 9 Occ=2.000000D+00 E=-1.026010D+01
MO Center= -3.5D+00, 7.6D-01, -1.5D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565091 1 C s 2 0.455008 1 C s
10 0.055585 1 C s 14 0.031758 1 C s
6 0.027887 1 C s 43 -0.027588 2 C s
Vector 10 Occ=2.000000D+00 E=-1.025742D+01
MO Center= 2.1D+00, 1.8D+00, 5.2D-01, r^2= 8.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.556440 7 C s 176 0.447916 7 C s
146 0.096025 6 C s 147 0.077330 6 C s
184 0.041142 7 C s 180 0.031068 7 C s
Vector 11 Occ=2.000000D+00 E=-1.025545D+01
MO Center= 7.9D-01, 1.7D+00, 5.6D-01, r^2= 8.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.556860 6 C s 147 0.448124 6 C s
175 -0.096005 7 C s 176 -0.077233 7 C s
151 0.034008 6 C s 155 0.033462 6 C s
Vector 12 Occ=2.000000D+00 E=-1.025216D+01
MO Center= 2.3D+00, -5.3D-01, 7.0D-02, r^2= 5.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 0.561510 9 C s 234 0.451892 9 C s
204 0.062397 8 C s 205 0.050290 8 C s
238 0.033223 9 C s 242 0.031473 9 C s
Vector 13 Occ=2.000000D+00 E=-1.024911D+01
MO Center= 2.9D+00, 6.7D-01, 2.7D-01, r^2= 5.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 0.561205 8 C s 205 0.451706 8 C s
233 -0.062616 9 C s 234 -0.050322 9 C s
213 0.039439 8 C s 209 0.032709 8 C s
Vector 14 Occ=2.000000D+00 E=-1.182910D+00
MO Center= -1.3D+00, 7.2D-01, -3.3D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.418129 4 O s 97 0.255043 4 O s
64 0.230595 3 O s 35 0.197035 2 C s
68 0.147623 3 O s 89 -0.139956 4 O s
122 0.093170 5 C s 88 -0.090639 4 O s
31 -0.086188 2 C s 39 0.085170 2 C s
Vector 15 Occ=2.000000D+00 E=-1.141429D+00
MO Center= -2.7D-01, -2.1D+00, -4.9D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
354 0.407367 13 O s 325 0.242276 12 O s
358 0.241787 13 O s 296 0.221861 11 C s
350 -0.136636 13 O s 329 0.128318 12 O s
292 -0.095562 11 C s 349 -0.088591 13 O s
321 -0.082319 12 O s 64 -0.081370 3 O s
Vector 16 Occ=2.000000D+00 E=-1.097960D+00
MO Center= -1.5D+00, 1.2D+00, -5.5D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.415911 3 O s 93 -0.298331 4 O s
68 0.248398 3 O s 97 -0.197704 4 O s
60 -0.142010 3 O s 35 0.125816 2 C s
89 0.099563 4 O s 38 -0.092574 2 C pz
59 -0.092222 3 O s 37 0.088305 2 C py
Vector 17 Occ=2.000000D+00 E=-1.055892D+00
MO Center= 3.2D-01, -2.5D+00, -2.0D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 0.408938 12 O s 354 -0.315356 13 O s
329 0.281814 12 O s 358 -0.193839 13 O s
321 -0.140411 12 O s 297 0.112192 11 C px
350 0.105535 13 O s 296 0.098398 11 C s
320 -0.091096 12 O s 293 0.089534 11 C px
Vector 18 Occ=2.000000D+00 E=-9.176352D-01
MO Center= 1.3D+00, 4.9D-01, 2.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.215054 10 C s 122 0.213482 5 C s
238 0.200363 9 C s 151 0.196646 6 C s
180 0.197352 7 C s 209 0.182904 8 C s
93 -0.080444 4 O s 263 -0.080441 10 C s
271 0.078236 10 C s 118 -0.077488 5 C s
Vector 19 Occ=2.000000D+00 E=-8.320654D-01
MO Center= -9.6D-01, 7.0D-01, 7.7D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.271172 1 C s 35 0.201414 2 C s
209 0.180889 8 C s 122 -0.167174 5 C s
180 0.149286 7 C s 94 -0.126240 4 O px
68 -0.106948 3 O s 64 -0.104249 3 O s
238 0.104636 9 C s 2 -0.098590 1 C s
Vector 20 Occ=2.000000D+00 E=-8.127876D-01
MO Center= 1.1D+00, 3.5D-01, 2.6D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.278491 10 C s 151 -0.246137 6 C s
180 -0.223653 7 C s 238 0.200394 9 C s
263 -0.102152 10 C s 124 -0.089031 5 C py
147 0.088779 6 C s 6 0.086897 1 C s
296 0.085709 11 C s 176 0.084770 7 C s
Vector 21 Occ=2.000000D+00 E=-7.857215D-01
MO Center= -2.7D-01, 6.7D-01, 1.1D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.267922 1 C s 209 -0.233349 8 C s
122 0.191279 5 C s 151 0.173308 6 C s
238 -0.157592 9 C s 93 -0.111549 4 O s
2 -0.099307 1 C s 36 -0.090850 2 C px
205 0.085581 8 C s 10 0.080347 1 C s
Vector 22 Occ=2.000000D+00 E=-6.974925D-01
MO Center= -3.7D-01, 3.6D-01, 1.7D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.188150 4 O px 209 0.184291 8 C s
6 0.157728 1 C s 98 0.145968 4 O px
35 -0.143189 2 C s 90 0.125424 4 O px
296 -0.125875 11 C s 151 -0.122896 6 C s
267 -0.118778 10 C s 122 0.116293 5 C s
Vector 23 Occ=2.000000D+00 E=-6.807281D-01
MO Center= 1.2D+00, 2.4D-01, 2.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.240830 7 C s 238 -0.218793 9 C s
296 0.185277 11 C s 151 -0.153019 6 C s
124 -0.118364 5 C py 211 0.113240 8 C py
267 0.109252 10 C s 354 -0.105011 13 O s
268 -0.097406 10 C px 419 0.088956 18 H s
Vector 24 Occ=2.000000D+00 E=-6.449803D-01
MO Center= -3.4D-01, -1.5D+00, 1.5D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
355 0.246620 13 O px 296 0.207452 11 C s
351 0.165155 13 O px 359 0.158445 13 O px
449 -0.155639 21 H s 297 -0.131161 11 C px
325 -0.130539 12 O s 448 -0.127048 21 H s
356 -0.115613 13 O py 329 -0.109190 12 O s
Vector 25 Occ=2.000000D+00 E=-6.246093D-01
MO Center= 5.9D-01, 2.7D-01, 2.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.175300 5 C s 238 -0.150248 9 C s
269 0.146705 10 C py 35 0.142778 2 C s
123 0.127633 5 C px 151 -0.122180 6 C s
439 -0.103524 20 H s 265 0.100036 10 C py
242 -0.098065 9 C s 409 -0.097319 17 H s
Vector 26 Occ=2.000000D+00 E=-5.734426D-01
MO Center= 9.3D-01, -6.6D-02, 1.6D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.151047 8 C s 429 0.124263 19 H s
298 0.122347 11 C py 238 -0.121020 9 C s
93 -0.115539 4 O s 152 -0.115735 6 C px
356 0.108697 13 O py 296 0.106707 11 C s
180 -0.105796 7 C s 269 -0.105986 10 C py
Vector 27 Occ=2.000000D+00 E=-5.452385D-01
MO Center= -1.9D+00, 9.8D-01, -3.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.225519 2 C s 68 -0.167411 3 O s
36 -0.163046 2 C px 65 -0.160924 3 O px
7 0.151143 1 C px 64 -0.143652 3 O s
14 -0.142231 1 C s 69 -0.121709 3 O px
44 -0.113259 2 C px 61 -0.110792 3 O px
Vector 28 Occ=2.000000D+00 E=-5.428954D-01
MO Center= -3.6D-01, 8.1D-01, -1.1D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.186762 3 O s 68 0.163894 3 O s
94 -0.139171 4 O px 35 -0.130676 2 C s
95 -0.128160 4 O py 67 -0.124262 3 O pz
99 -0.121137 4 O py 98 -0.114886 4 O px
66 0.109926 3 O py 97 0.109135 4 O s
Vector 29 Occ=2.000000D+00 E=-5.364631D-01
MO Center= -7.7D-01, 6.1D-01, 5.2D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.200271 4 O pz 100 0.183779 4 O pz
92 0.134952 4 O pz 37 0.115944 2 C py
14 -0.110930 1 C s 304 0.111039 11 C s
66 0.100097 3 O py 38 0.095021 2 C pz
272 0.092927 10 C px 131 -0.090002 5 C px
Vector 30 Occ=2.000000D+00 E=-5.117349D-01
MO Center= 9.7D-01, 7.6D-01, 1.6D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.160989 7 C py 210 0.143069 8 C px
419 0.130542 18 H s 296 -0.121195 11 C s
178 0.110864 7 C py 429 0.103128 19 H s
269 0.100538 10 C py 124 -0.099987 5 C py
206 0.099432 8 C px 66 0.095093 3 O py
Vector 31 Occ=2.000000D+00 E=-4.974808D-01
MO Center= -7.0D-01, 6.7D-01, -1.3D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.161260 3 O pz 37 0.131546 2 C py
71 0.118074 3 O pz 63 0.110116 3 O pz
181 -0.110447 7 C px 379 0.104032 14 H s
211 -0.102432 8 C py 68 -0.100552 3 O s
240 0.099709 9 C py 9 0.097189 1 C pz
Vector 32 Occ=2.000000D+00 E=-4.763671D-01
MO Center= 2.4D-02, -1.7D+00, -1.2D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
299 0.223781 11 C pz 357 0.191348 13 O pz
361 0.162841 13 O pz 295 0.144285 11 C pz
353 0.127449 13 O pz 328 0.124467 12 O pz
327 -0.115068 12 O py 303 0.114291 11 C pz
332 0.107113 12 O pz 270 0.099672 10 C pz
Vector 33 Occ=2.000000D+00 E=-4.719838D-01
MO Center= 9.1D-01, -1.5D-01, 1.2D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.155458 6 C py 409 0.138366 17 H s
439 -0.138499 20 H s 240 0.122206 9 C py
239 -0.112797 9 C px 408 0.107786 17 H s
149 0.106938 6 C py 267 0.104304 10 C s
438 -0.104046 20 H s 122 -0.100922 5 C s
Vector 34 Occ=2.000000D+00 E=-4.644349D-01
MO Center= 6.3D-01, -1.4D+00, -1.3D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 0.213539 12 O s 325 0.188422 12 O s
327 -0.185228 12 O py 297 -0.134155 11 C px
323 -0.130532 12 O py 331 -0.126692 12 O py
326 0.120934 12 O px 328 -0.113595 12 O pz
298 0.113024 11 C py 239 -0.099532 9 C px
Vector 35 Occ=2.000000D+00 E=-4.570991D-01
MO Center= -2.1D+00, 4.6D-01, -3.0D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.177838 1 C py 399 0.148932 16 H s
96 -0.137490 4 O pz 68 0.134054 3 O s
66 0.128519 3 O py 389 -0.125388 15 H s
4 0.123061 1 C py 67 -0.119083 3 O pz
14 0.114778 1 C s 100 -0.115123 4 O pz
Vector 36 Occ=2.000000D+00 E=-4.482606D-01
MO Center= -1.7D+00, 7.5D-01, -5.5D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
399 0.183997 16 H s 7 -0.163947 1 C px
94 -0.140927 4 O px 9 -0.139651 1 C pz
398 0.127844 16 H s 98 -0.126991 4 O px
210 0.118312 8 C px 123 0.117232 5 C px
3 -0.111984 1 C px 93 0.108186 4 O s
Vector 37 Occ=2.000000D+00 E=-4.341112D-01
MO Center= -1.4D+00, 5.8D-01, 8.0D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.183355 4 O py 99 0.180179 4 O py
128 -0.157538 5 C py 379 -0.152312 14 H s
9 -0.148119 1 C pz 389 0.148676 15 H s
8 -0.123966 1 C py 91 0.124404 4 O py
66 0.110038 3 O py 211 -0.108032 8 C py
Vector 38 Occ=2.000000D+00 E=-4.286434D-01
MO Center= 6.2D-01, -4.3D-01, 2.1D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
356 0.221394 13 O py 358 -0.164052 13 O s
360 0.164501 13 O py 352 0.151162 13 O py
354 -0.138027 13 O s 181 0.130611 7 C px
419 0.123514 18 H s 152 -0.121136 6 C px
449 0.120355 21 H s 182 0.109858 7 C py
Vector 39 Occ=2.000000D+00 E=-4.083021D-01
MO Center= 1.2D-01, 6.3D-01, -6.9D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.152924 3 O pz 183 -0.123619 7 C pz
71 0.119907 3 O pz 125 -0.118154 5 C pz
66 0.114852 3 O py 154 -0.114579 6 C pz
241 -0.112516 9 C pz 70 0.104116 3 O py
63 0.103039 3 O pz 37 0.099685 2 C py
Vector 40 Occ=2.000000D+00 E=-3.975857D-01
MO Center= 1.3D+00, 5.5D-01, 1.6D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.143506 7 C py 240 0.131662 9 C py
212 -0.116395 8 C pz 439 -0.115766 20 H s
211 -0.103473 8 C py 186 0.098019 7 C py
178 0.096932 7 C py 124 0.090177 5 C py
236 0.088916 9 C py 244 0.089255 9 C py
Vector 41 Occ=2.000000D+00 E=-3.881873D-01
MO Center= 8.9D-01, -3.6D-02, 1.5D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
356 0.161869 13 O py 268 0.146615 10 C px
210 0.143187 8 C px 239 -0.142018 9 C px
360 0.126684 13 O py 429 0.121663 19 H s
352 0.110022 13 O py 152 0.109264 6 C px
96 -0.108554 4 O pz 181 -0.108096 7 C px
Vector 42 Occ=2.000000D+00 E=-3.634004D-01
MO Center= -1.2D-01, 2.6D-01, -2.1D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 0.224257 5 C py 95 -0.199185 4 O py
99 -0.198398 4 O py 96 -0.135821 4 O pz
100 -0.136282 4 O pz 91 -0.135117 4 O py
66 0.130824 3 O py 67 0.126826 3 O pz
356 -0.126089 13 O py 70 0.116210 3 O py
Vector 43 Occ=2.000000D+00 E=-3.393602D-01
MO Center= 6.6D-02, -2.2D+00, -9.2D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
357 0.305688 13 O pz 361 0.280235 13 O pz
328 -0.260983 12 O pz 332 -0.220667 12 O pz
353 0.203828 13 O pz 324 -0.173738 12 O pz
299 -0.079167 11 C pz 355 0.077189 13 O px
101 -0.073621 4 O s 356 -0.072219 13 O py
Vector 44 Occ=2.000000D+00 E=-3.297807D-01
MO Center= -1.6D+00, 1.4D+00, -7.6D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.358680 3 O px 69 0.322057 3 O px
61 0.242948 3 O px 14 0.217241 1 C s
43 -0.165573 2 C s 44 0.144737 2 C px
95 -0.126944 4 O py 99 -0.116971 4 O py
67 0.114303 3 O pz 71 0.105946 3 O pz
Vector 45 Occ=2.000000D+00 E=-3.005209D-01
MO Center= 8.9D-01, -2.3D+00, -2.8D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
326 0.290622 12 O px 330 0.258946 12 O px
327 0.241280 12 O py 331 0.220437 12 O py
322 0.197770 12 O px 323 0.163338 12 O py
304 -0.124436 11 C s 355 0.124924 13 O px
269 0.122250 10 C py 300 -0.110849 11 C s
Vector 46 Occ=2.000000D+00 E=-2.908628D-01
MO Center= 1.3D+00, -3.8D-02, 1.5D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
270 0.223048 10 C pz 183 -0.198859 7 C pz
274 0.172651 10 C pz 187 -0.161814 7 C pz
154 -0.143100 6 C pz 241 0.143725 9 C pz
266 0.139157 10 C pz 328 -0.130128 12 O pz
179 -0.125353 7 C pz 327 0.118202 12 O py
Vector 47 Occ=2.000000D+00 E=-2.856592D-01
MO Center= 1.3D+00, 5.6D-01, 3.0D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.221412 5 C pz 212 -0.218981 8 C pz
129 0.189143 5 C pz 216 -0.181546 8 C pz
154 0.170209 6 C pz 241 -0.163559 9 C pz
121 0.138490 5 C pz 158 0.138923 6 C pz
208 -0.138042 8 C pz 245 -0.128688 9 C pz
Vector 48 Occ=0.000000D+00 E=-6.088297D-02
MO Center= 1.1D+00, -2.4D-01, 1.4D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 0.449942 10 C pz 133 -0.341129 5 C pz
187 0.270292 7 C pz 191 0.261170 7 C pz
274 0.243999 10 C pz 131 -0.233218 5 C px
43 -0.225262 2 C s 249 -0.225208 9 C pz
303 0.210097 11 C pz 129 -0.201400 5 C pz
Vector 49 Occ=0.000000D+00 E=-3.547579D-02
MO Center= 2.9D-01, 8.1D-01, 6.6D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -0.672828 2 C s 14 0.621736 1 C s
162 0.457217 6 C pz 131 -0.354741 5 C px
133 -0.355891 5 C pz 217 -0.344721 8 C s
160 0.330648 6 C px 188 -0.312871 7 C s
41 0.280493 2 C py 249 0.281044 9 C pz
Vector 50 Occ=0.000000D+00 E=-1.635690D-02
MO Center= -9.6D-01, 9.4D-01, 5.0D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.084159 1 C s 381 -0.739773 14 H s
411 -0.714876 17 H s 217 0.525762 8 C s
131 0.496068 5 C px 44 0.406770 2 C px
160 -0.402784 6 C px 161 0.340087 6 C py
42 0.322399 2 C pz 391 0.322518 15 H s
Vector 51 Occ=0.000000D+00 E=-1.077417D-02
MO Center= -2.8D+00, 7.7D-01, 3.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.644993 1 C s 217 1.277951 8 C s
43 -1.235773 2 C s 381 -1.204437 14 H s
411 -1.135618 17 H s 391 -1.052714 15 H s
160 -0.923072 6 C px 401 -0.633529 16 H s
246 0.564348 9 C s 190 0.510684 7 C py
Vector 52 Occ=0.000000D+00 E= 1.381481D-03
MO Center= 2.3D+00, 2.1D+00, 5.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.077030 1 C s 43 -2.472230 2 C s
421 2.449875 18 H s 217 -2.249403 8 C s
190 -1.800632 7 C py 431 1.805456 19 H s
131 -1.494315 5 C px 188 -1.194660 7 C s
160 1.049298 6 C px 411 0.959195 17 H s
Vector 53 Occ=0.000000D+00 E= 1.725447D-02
MO Center= 1.4D+00, 9.8D-01, 5.1D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
411 3.440020 17 H s 217 2.831324 8 C s
431 -2.684495 19 H s 161 -2.254576 6 C py
159 -2.221516 6 C s 218 1.923683 8 C px
441 -1.900596 20 H s 189 -1.846563 7 C px
248 -1.656430 9 C py 421 1.115619 18 H s
Vector 54 Occ=0.000000D+00 E= 2.555708D-02
MO Center= -2.3D+00, 6.9D-01, 3.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.141823 1 C s 43 -4.379432 2 C s
401 -2.764597 16 H s 451 1.891819 21 H s
411 1.843257 17 H s 131 -1.755569 5 C px
160 1.589835 6 C px 248 1.364296 9 C py
161 -1.255430 6 C py 421 -1.255532 18 H s
Vector 55 Occ=0.000000D+00 E= 3.259151D-02
MO Center= -1.9D+00, 4.7D-01, 1.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.930245 1 C s 43 -4.914017 2 C s
381 -3.156654 14 H s 44 2.442626 2 C px
431 -2.076795 19 H s 411 1.865403 17 H s
15 1.837267 1 C px 160 1.736763 6 C px
218 1.657159 8 C px 391 1.569667 15 H s
Vector 56 Occ=0.000000D+00 E= 3.363283D-02
MO Center= 2.5D-01, 8.4D-01, 2.2D-01, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
421 -4.387686 18 H s 14 4.125189 1 C s
43 -3.367337 2 C s 190 3.366094 7 C py
411 2.803894 17 H s 441 2.798289 20 H s
161 -2.197058 6 C py 248 2.191380 9 C py
401 1.509894 16 H s 277 -1.490869 10 C py
Vector 57 Occ=0.000000D+00 E= 4.358254D-02
MO Center= 4.8D-01, -5.4D-01, 9.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 1.588392 15 H s 401 -1.282311 16 H s
14 -1.182463 1 C s 431 0.927855 19 H s
451 -0.911226 21 H s 220 0.798861 8 C pz
133 -0.786302 5 C pz 191 -0.767423 7 C pz
190 0.717239 7 C py 421 -0.717478 18 H s
Vector 58 Occ=0.000000D+00 E= 4.663106D-02
MO Center= -3.9D-01, 3.2D-01, 2.6D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.808726 1 C s 43 -5.213387 2 C s
44 2.216488 2 C px 188 -2.123276 7 C s
391 -2.120228 15 H s 401 2.103878 16 H s
441 -2.033371 20 H s 421 1.839614 18 H s
411 -1.818412 17 H s 15 1.629284 1 C px
Vector 59 Occ=0.000000D+00 E= 5.075213D-02
MO Center= 3.8D-01, 8.6D-03, 1.1D-01, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.777057 1 C s 43 -7.732062 2 C s
218 -4.336387 8 C px 431 4.269885 19 H s
441 -4.128722 20 H s 217 4.052305 8 C s
44 3.865113 2 C px 159 -3.874210 6 C s
247 3.147890 9 C px 15 2.970035 1 C px
Vector 60 Occ=0.000000D+00 E= 5.760471D-02
MO Center= 2.1D-01, 7.1D-01, -4.0D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.583374 1 C s 44 4.160740 2 C px
217 -3.443555 8 C s 160 2.820935 6 C px
431 -2.822372 19 H s 441 2.740245 20 H s
421 2.708670 18 H s 159 2.610275 6 C s
190 -2.581006 7 C py 218 2.377939 8 C px
Vector 61 Occ=0.000000D+00 E= 6.255097D-02
MO Center= -5.7D-01, 1.4D-01, 7.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 4.268565 5 C px 451 2.723030 21 H s
391 -2.708435 15 H s 14 2.477443 1 C s
411 -2.072145 17 H s 401 2.046437 16 H s
101 1.809595 4 O s 160 -1.559761 6 C px
161 1.553285 6 C py 132 -1.296318 5 C py
Vector 62 Occ=0.000000D+00 E= 7.125054D-02
MO Center= -6.6D-03, 8.4D-01, -6.6D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
411 3.218323 17 H s 160 2.787248 6 C px
421 -2.732081 18 H s 431 2.270010 19 H s
188 -2.194616 7 C s 304 1.819165 11 C s
381 -1.672507 14 H s 190 1.656249 7 C py
247 1.555096 9 C px 159 -1.501947 6 C s
Vector 63 Occ=0.000000D+00 E= 8.035780D-02
MO Center= -6.4D-01, -7.3D-01, 4.4D-02, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.683981 2 C s 14 -7.281426 1 C s
131 4.890269 5 C px 217 4.628493 8 C s
441 -4.413099 20 H s 160 -3.848736 6 C px
188 3.605374 7 C s 248 -3.181975 9 C py
15 -3.124926 1 C px 159 -3.083318 6 C s
Vector 64 Occ=0.000000D+00 E= 8.412974D-02
MO Center= 4.1D-01, 1.8D-01, -1.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 3.158211 10 C pz 133 -2.522617 5 C pz
14 -1.992318 1 C s 304 -1.858941 11 C s
411 1.818544 17 H s 131 -1.790685 5 C px
307 -1.778166 11 C pz 249 -1.650068 9 C pz
188 1.611555 7 C s 217 -1.603525 8 C s
Vector 65 Occ=0.000000D+00 E= 9.298000D-02
MO Center= -1.8D+00, 4.3D-01, 2.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 6.172088 7 C s 217 5.532432 8 C s
304 -4.884674 11 C s 17 3.661309 1 C pz
160 -3.536187 6 C px 381 -3.534071 14 H s
44 -3.405005 2 C px 130 -2.975942 5 C s
277 -2.727454 10 C py 189 -2.221823 7 C px
Vector 66 Occ=0.000000D+00 E= 9.443514D-02
MO Center= -7.7D-01, 7.7D-01, -4.9D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.775095 1 C s 44 3.602845 2 C px
131 2.954053 5 C px 421 2.455703 18 H s
190 -2.363846 7 C py 46 2.296916 2 C pz
278 -2.199783 10 C pz 133 2.140508 5 C pz
16 2.049723 1 C py 381 -2.051999 14 H s
Vector 67 Occ=0.000000D+00 E= 1.006764D-01
MO Center= -1.3D+00, 1.1D-01, -3.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.373232 2 C s 304 15.241153 11 C s
188 -10.820418 7 C s 14 -9.915278 1 C s
159 -6.869166 6 C s 277 6.601069 10 C py
219 6.457347 8 C py 247 5.356082 9 C px
190 5.188272 7 C py 15 -4.780340 1 C px
Vector 68 Occ=0.000000D+00 E= 1.046978D-01
MO Center= 1.6D+00, 1.0D+00, 2.9D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 8.995089 8 C s 131 6.190589 5 C px
190 5.523394 7 C py 159 -4.810709 6 C s
160 -4.367760 6 C px 14 4.033915 1 C s
421 -3.875057 18 H s 304 3.628310 11 C s
219 3.590202 8 C py 44 3.277116 2 C px
Vector 69 Occ=0.000000D+00 E= 1.079760D-01
MO Center= -4.5D-01, 7.8D-01, 3.4D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.832245 6 C s 217 -10.742712 8 C s
189 6.615142 7 C px 131 -5.218758 5 C px
161 4.951573 6 C py 275 4.853812 10 C s
130 4.620090 5 C s 411 -4.506338 17 H s
190 -4.333450 7 C py 43 3.908254 2 C s
Vector 70 Occ=0.000000D+00 E= 1.164017D-01
MO Center= -3.0D-01, 6.1D-01, 2.6D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.774588 1 C s 217 17.114405 8 C s
188 14.056306 7 C s 304 -12.979142 11 C s
43 -12.580932 2 C s 160 -9.854704 6 C px
130 -6.220774 5 C s 44 5.951168 2 C px
132 -5.682378 5 C py 159 -5.384311 6 C s
Vector 71 Occ=0.000000D+00 E= 1.226651D-01
MO Center= 7.6D-01, 3.1D-01, 3.5D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 7.704076 7 C s 304 -7.016840 11 C s
160 -5.387714 6 C px 411 -4.647630 17 H s
246 -3.953397 9 C s 43 3.658797 2 C s
130 -3.630730 5 C s 219 -3.584484 8 C py
218 -3.561720 8 C px 451 3.187835 21 H s
Vector 72 Occ=0.000000D+00 E= 1.240995D-01
MO Center= 1.8D+00, -6.3D-02, 3.7D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 14.748626 7 C s 304 -14.811415 11 C s
218 10.657895 8 C px 159 9.981772 6 C s
431 -8.553836 19 H s 219 -8.326878 8 C py
43 8.104023 2 C s 14 -7.453668 1 C s
247 -7.314407 9 C px 246 -5.822628 9 C s
Vector 73 Occ=0.000000D+00 E= 1.290400D-01
MO Center= 8.7D-01, 7.0D-01, 2.6D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.093974 8 C s 411 5.971109 17 H s
161 -4.736141 6 C py 431 -4.216012 19 H s
218 3.966782 8 C px 159 -3.326246 6 C s
248 -3.136549 9 C py 44 -3.108715 2 C px
189 -3.015415 7 C px 391 -2.560336 15 H s
Vector 74 Occ=0.000000D+00 E= 1.316319D-01
MO Center= 1.9D+00, 1.2D+00, 4.2D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 11.307412 11 C s 190 10.946030 7 C py
188 -9.954905 7 C s 421 -9.597234 18 H s
43 -7.000202 2 C s 159 -6.555634 6 C s
248 6.224398 9 C py 219 5.584953 8 C py
277 4.685501 10 C py 441 4.650728 20 H s
Vector 75 Occ=0.000000D+00 E= 1.365195D-01
MO Center= 4.6D-01, -5.4D-02, 4.7D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 7.294514 8 C s 14 -5.342337 1 C s
441 -4.870557 20 H s 44 -4.536461 2 C px
189 -4.556514 7 C px 248 -4.197642 9 C py
451 -4.210545 21 H s 131 -3.595095 5 C px
246 3.277477 9 C s 160 -3.237021 6 C px
Vector 76 Occ=0.000000D+00 E= 1.396344D-01
MO Center= -1.4D-01, 4.9D-01, 2.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.998575 8 C s 159 -4.014399 6 C s
160 -3.143466 6 C px 401 -2.890162 16 H s
17 -2.658925 1 C pz 451 2.615349 21 H s
189 -2.600943 7 C px 381 2.585118 14 H s
190 2.197868 7 C py 411 -2.133148 17 H s
Vector 77 Occ=0.000000D+00 E= 1.415565D-01
MO Center= -1.1D+00, 6.9D-01, 2.9D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 21.860340 1 C s 43 -14.841911 2 C s
188 -10.535862 7 C s 160 8.610330 6 C px
217 -6.472856 8 C s 44 6.254712 2 C px
304 4.782012 11 C s 130 4.645239 5 C s
411 4.510841 17 H s 131 -4.287119 5 C px
Vector 78 Occ=0.000000D+00 E= 1.466739D-01
MO Center= 2.5D-01, -5.5D-01, -1.9D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 14.886728 8 C s 159 -9.166955 6 C s
14 -7.934096 1 C s 189 -7.345026 7 C px
160 -6.890665 6 C px 190 5.467212 7 C py
304 4.293944 11 C s 391 4.304802 15 H s
219 3.898596 8 C py 246 3.361643 9 C s
Vector 79 Occ=0.000000D+00 E= 1.513287D-01
MO Center= -1.0D+00, 1.3D+00, -8.7D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.759969 1 C s 44 8.883086 2 C px
43 -6.843513 2 C s 217 -6.610384 8 C s
160 5.649765 6 C px 133 4.410422 5 C pz
401 4.076160 16 H s 15 4.029658 1 C px
162 -3.908537 6 C pz 451 -3.675368 21 H s
Vector 80 Occ=0.000000D+00 E= 1.525819D-01
MO Center= 5.6D-01, -1.1D-01, 2.1D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 7.942934 20 H s 247 -7.132469 9 C px
219 -6.297986 8 C py 248 6.114869 9 C py
217 -6.035879 8 C s 14 -5.886165 1 C s
44 -5.697315 2 C px 189 5.382111 7 C px
305 -4.890469 11 C px 131 -4.790775 5 C px
Vector 81 Occ=0.000000D+00 E= 1.602243D-01
MO Center= -6.5D-01, 1.9D-01, 3.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.510237 1 C s 43 -16.559199 2 C s
217 -8.352683 8 C s 44 7.205472 2 C px
160 6.854057 6 C px 188 -5.813282 7 C s
132 4.846751 5 C py 248 4.631692 9 C py
381 -4.218523 14 H s 15 4.114704 1 C px
Vector 82 Occ=0.000000D+00 E= 1.647497D-01
MO Center= 6.9D-01, -7.9D-01, -1.9D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.015251 2 C s 14 -13.463262 1 C s
188 8.290451 7 C s 304 -7.611117 11 C s
217 6.401661 8 C s 130 -6.356073 5 C s
218 6.279751 8 C px 431 -5.712053 19 H s
246 -5.314284 9 C s 305 5.265171 11 C px
Vector 83 Occ=0.000000D+00 E= 1.709548D-01
MO Center= -5.5D-01, 6.8D-01, 1.2D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 9.605260 8 C s 219 8.044221 8 C py
188 -7.404489 7 C s 189 -7.067544 7 C px
159 -6.977615 6 C s 391 4.561215 15 H s
304 4.538195 11 C s 246 4.259291 9 C s
421 4.216546 18 H s 161 4.058811 6 C py
Vector 84 Occ=0.000000D+00 E= 1.728716D-01
MO Center= -5.1D-01, 2.5D-01, 6.2D-02, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 27.043374 8 C s 159 -19.858917 6 C s
160 -13.527297 6 C px 189 -11.303912 7 C px
190 10.239093 7 C py 275 -9.607157 10 C s
131 9.140608 5 C px 218 -9.040565 8 C px
130 -8.598168 5 C s 441 -8.595204 20 H s
Vector 85 Occ=0.000000D+00 E= 1.842567D-01
MO Center= -2.2D-01, 2.8D-01, 2.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 15.944791 1 C s 217 -13.100098 8 C s
188 -12.699992 7 C s 43 -10.016503 2 C s
161 8.078552 6 C py 44 7.874710 2 C px
159 7.611182 6 C s 218 7.012815 8 C px
411 -6.694707 17 H s 160 5.824602 6 C px
Vector 86 Occ=0.000000D+00 E= 1.873948D-01
MO Center= -6.0D-03, 4.6D-01, -1.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 34.424156 1 C s 43 -29.463874 2 C s
44 14.808905 2 C px 217 11.025510 8 C s
15 8.903529 1 C px 160 -7.322917 6 C px
159 -7.061517 6 C s 304 -5.868736 11 C s
131 4.619807 5 C px 218 -4.639318 8 C px
Vector 87 Occ=0.000000D+00 E= 1.910485D-01
MO Center= 8.7D-01, 4.9D-01, 2.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 24.444615 8 C s 159 -18.027106 6 C s
189 -15.542427 7 C px 304 9.395291 11 C s
275 -8.311996 10 C s 219 8.190245 8 C py
43 -7.375999 2 C s 190 7.277806 7 C py
131 -6.719424 5 C px 161 -6.316159 6 C py
Vector 88 Occ=0.000000D+00 E= 1.943423D-01
MO Center= 7.5D-01, 5.9D-01, 2.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.067155 1 C s 44 14.510948 2 C px
131 11.631161 5 C px 277 -7.483471 10 C py
130 -5.981997 5 C s 246 -5.040495 9 C s
43 -4.913596 2 C s 15 4.043345 1 C px
133 3.797535 5 C pz 247 3.229503 9 C px
Vector 89 Occ=0.000000D+00 E= 1.977588D-01
MO Center= 1.6D-01, 1.4D-01, 2.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -24.241373 2 C s 14 23.317365 1 C s
217 17.605627 8 C s 159 -10.034632 6 C s
131 -9.440097 5 C px 189 -9.104847 7 C px
44 8.471898 2 C px 304 -6.970755 11 C s
132 -4.962288 5 C py 247 -4.692878 9 C px
Vector 90 Occ=0.000000D+00 E= 2.016561D-01
MO Center= -2.8D-01, 1.1D-02, 4.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 23.938957 11 C s 188 -23.113064 7 C s
14 -21.036218 1 C s 43 20.378779 2 C s
277 12.631260 10 C py 276 11.210374 10 C px
246 10.970150 9 C s 219 10.539741 8 C py
130 7.952100 5 C s 160 7.301444 6 C px
Vector 91 Occ=0.000000D+00 E= 2.059406D-01
MO Center= 5.2D-01, 3.8D-01, 3.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -26.489740 8 C s 14 25.740698 1 C s
43 -25.482630 2 C s 159 17.135851 6 C s
188 -16.517292 7 C s 189 13.759109 7 C px
130 13.323104 5 C s 160 12.837843 6 C px
161 10.274725 6 C py 304 9.335608 11 C s
Vector 92 Occ=0.000000D+00 E= 2.143183D-01
MO Center= -1.0D+00, 6.1D-02, 1.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 28.357915 8 C s 159 -18.013466 6 C s
43 -15.613907 2 C s 14 13.938778 1 C s
189 -12.792736 7 C px 160 -11.334587 6 C px
130 -8.826444 5 C s 188 7.551327 7 C s
275 -7.131056 10 C s 161 -6.636510 6 C py
Vector 93 Occ=0.000000D+00 E= 2.166495D-01
MO Center= 4.1D-01, 2.7D-01, 7.6D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 25.916734 1 C s 44 17.072918 2 C px
278 -10.733146 10 C pz 133 9.781440 5 C pz
43 -9.525155 2 C s 217 -8.684369 8 C s
131 8.577930 5 C px 160 7.911638 6 C px
132 -6.362976 5 C py 15 6.123442 1 C px
Vector 94 Occ=0.000000D+00 E= 2.275056D-01
MO Center= -3.6D-01, 8.6D-01, -1.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 39.296985 8 C s 160 -24.830456 6 C px
188 19.709390 7 C s 159 -18.706138 6 C s
43 -15.658501 2 C s 189 -14.032719 7 C px
130 -11.999387 5 C s 276 -10.698393 10 C px
304 -9.682082 11 C s 161 -8.605501 6 C py
Vector 95 Occ=0.000000D+00 E= 2.411055D-01
MO Center= 3.5D-01, -4.8D-01, 7.9D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 8.339599 5 C px 133 5.152570 5 C pz
304 5.068970 11 C s 43 4.330140 2 C s
160 -4.322115 6 C px 277 4.076247 10 C py
189 4.025850 7 C px 305 3.979321 11 C px
190 3.900151 7 C py 247 3.866970 9 C px
Vector 96 Occ=0.000000D+00 E= 2.427517D-01
MO Center= -6.5D-01, 7.5D-01, 2.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 46.080432 8 C s 159 -29.706566 6 C s
160 -24.178574 6 C px 189 -19.296207 7 C px
130 -15.169910 5 C s 131 14.212687 5 C px
190 14.131747 7 C py 275 -12.059308 10 C s
14 10.410336 1 C s 188 9.903163 7 C s
Vector 97 Occ=0.000000D+00 E= 2.497505D-01
MO Center= 7.9D-01, 2.5D-01, -1.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -33.567749 8 C s 159 32.958132 6 C s
188 29.549468 7 C s 304 -29.651722 11 C s
14 -24.361656 1 C s 219 -23.359279 8 C py
43 20.081984 2 C s 189 18.744963 7 C px
246 -16.507653 9 C s 190 -15.696347 7 C py
Vector 98 Occ=0.000000D+00 E= 2.535207D-01
MO Center= 1.3D+00, 1.8D-01, 2.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 36.235926 8 C s 159 -30.480320 6 C s
189 -21.616778 7 C px 219 17.368068 8 C py
304 16.172364 11 C s 190 14.684852 7 C py
275 -12.735056 10 C s 131 11.731733 5 C px
161 -10.831870 6 C py 188 -10.565159 7 C s
Vector 99 Occ=0.000000D+00 E= 2.602421D-01
MO Center= 5.2D-01, 5.4D-03, 1.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 -44.558568 11 C s 188 42.918248 7 C s
219 -19.012332 8 C py 247 -16.899287 9 C px
277 -15.957360 10 C py 159 15.872403 6 C s
14 13.832712 1 C s 246 -12.593980 9 C s
248 -10.932058 9 C py 306 -9.999003 11 C py
Vector 100 Occ=0.000000D+00 E= 2.663902D-01
MO Center= 2.7D-01, -2.5D-01, -1.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 48.336696 7 C s 304 -42.263689 11 C s
217 35.613338 8 C s 160 -20.515066 6 C px
130 -16.912445 5 C s 132 -14.548424 5 C py
276 -14.521064 10 C px 248 -14.377240 9 C py
277 -13.652651 10 C py 247 -13.502586 9 C px
Vector 101 Occ=0.000000D+00 E= 2.731671D-01
MO Center= -1.2D+00, 2.1D-01, -1.9D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 28.481380 8 C s 188 23.547391 7 C s
160 -17.339350 6 C px 130 -15.637572 5 C s
159 -14.342320 6 C s 131 14.131634 5 C px
304 -13.670537 11 C s 43 11.721775 2 C s
189 -10.070531 7 C px 14 -9.415199 1 C s
Vector 102 Occ=0.000000D+00 E= 2.833146D-01
MO Center= 7.4D-01, 1.4D+00, 4.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 17.619542 7 C s 304 -17.178154 11 C s
131 11.669841 5 C px 160 -11.595838 6 C px
43 11.300009 2 C s 190 -11.092644 7 C py
130 -10.592926 5 C s 217 8.966572 8 C s
421 8.850151 18 H s 246 -8.033590 9 C s
Vector 103 Occ=0.000000D+00 E= 2.892125D-01
MO Center= 5.1D-01, -6.5D-01, 3.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 14.750929 7 C s 160 -13.340096 6 C px
131 11.830520 5 C px 217 10.289595 8 C s
304 -9.791357 11 C s 130 -9.314794 5 C s
246 -7.755006 9 C s 247 -7.743178 9 C px
441 6.669578 20 H s 14 -6.567798 1 C s
Vector 104 Occ=0.000000D+00 E= 2.915557D-01
MO Center= -5.9D-01, -3.6D-01, -7.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.596978 2 C s 14 -12.607194 1 C s
39 6.293456 2 C s 44 -5.163729 2 C px
72 -4.345418 3 O s 101 -4.225471 4 O s
15 -3.986841 1 C px 277 3.365325 10 C py
304 2.573901 11 C s 248 -2.429690 9 C py
Vector 105 Occ=0.000000D+00 E= 3.018871D-01
MO Center= -7.4D-01, 1.9D-01, -3.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 7.778915 8 C s 159 -6.615162 6 C s
218 -6.387979 8 C px 160 -6.250013 6 C px
131 5.975690 5 C px 247 4.836751 9 C px
43 4.325079 2 C s 219 4.138997 8 C py
248 -3.914174 9 C py 275 -3.642019 10 C s
Vector 106 Occ=0.000000D+00 E= 3.084718D-01
MO Center= -4.0D-01, -1.3D+00, 2.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 26.272209 1 C s 43 -15.708927 2 C s
159 -15.708029 6 C s 217 13.376567 8 C s
188 -11.826792 7 C s 44 11.414039 2 C px
190 9.655932 7 C py 219 8.613598 8 C py
247 8.391761 9 C px 304 8.188553 11 C s
Vector 107 Occ=0.000000D+00 E= 3.110677D-01
MO Center= 4.5D-01, -2.1D-01, 2.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 43.539735 8 C s 159 -29.425809 6 C s
189 -21.361431 7 C px 160 -17.425727 6 C px
161 -14.470193 6 C py 190 13.280090 7 C py
275 -13.049266 10 C s 219 10.515669 8 C py
130 -10.374508 5 C s 248 -9.911070 9 C py
Vector 108 Occ=0.000000D+00 E= 3.127537D-01
MO Center= 3.1D-01, -1.8D+00, -4.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.440597 1 C s 306 -5.265128 11 C py
304 -5.045187 11 C s 218 4.852378 8 C px
190 -4.731747 7 C py 132 -3.524778 5 C py
248 -3.541285 9 C py 188 3.485870 7 C s
160 3.384353 6 C px 450 -3.163189 21 H s
Vector 109 Occ=0.000000D+00 E= 3.174088D-01
MO Center= -8.3D-01, 4.9D-01, -5.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 23.510698 8 C s 14 22.747056 1 C s
43 -17.948949 2 C s 160 -14.124426 6 C px
159 -12.419472 6 C s 188 10.023465 7 C s
304 -10.054506 11 C s 218 -8.167991 8 C px
130 -7.469795 5 C s 189 -7.400308 7 C px
Vector 110 Occ=0.000000D+00 E= 3.213457D-01
MO Center= -5.6D-01, -9.0D-01, 2.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 10.982984 8 C s 159 -8.770838 6 C s
218 -7.720901 8 C px 304 7.698787 11 C s
160 -7.462177 6 C px 276 -6.157933 10 C px
362 -5.724024 13 O s 247 5.391820 9 C px
101 -5.055977 4 O s 189 -4.862841 7 C px
Vector 111 Occ=0.000000D+00 E= 3.243231D-01
MO Center= -4.2D-01, 7.2D-01, -2.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 29.461135 1 C s 43 -28.525432 2 C s
159 14.799931 6 C s 217 -13.869996 8 C s
218 11.011927 8 C px 160 10.317298 6 C px
131 -9.290481 5 C px 275 8.298431 10 C s
190 -8.081481 7 C py 277 -8.094009 10 C py
Vector 112 Occ=0.000000D+00 E= 3.304992D-01
MO Center= 6.4D-01, -7.8D-01, -2.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 35.117177 8 C s 160 -19.737764 6 C px
43 -18.839357 2 C s 159 -18.842989 6 C s
189 -13.509886 7 C px 218 -12.757410 8 C px
14 11.629690 1 C s 188 10.737848 7 C s
130 -8.509186 5 C s 275 -7.908137 10 C s
Vector 113 Occ=0.000000D+00 E= 3.395842D-01
MO Center= 9.7D-02, 2.9D-01, 3.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 21.998254 1 C s 217 -14.763374 8 C s
188 -14.451581 7 C s 160 12.541236 6 C px
304 12.100193 11 C s 132 11.676013 5 C py
43 -11.018285 2 C s 276 9.795099 10 C px
44 9.462042 2 C px 411 8.375384 17 H s
Vector 114 Occ=0.000000D+00 E= 3.417878D-01
MO Center= 5.2D-01, 4.4D-01, -7.9D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.641339 1 C s 44 10.468392 2 C px
248 -9.194275 9 C py 304 -9.067848 11 C s
190 -6.748010 7 C py 43 -6.580778 2 C s
131 6.502933 5 C px 217 6.452717 8 C s
161 6.294478 6 C py 132 -5.680366 5 C py
Vector 115 Occ=0.000000D+00 E= 3.539823D-01
MO Center= -4.2D-01, 1.9D-02, 6.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.424403 4 O s 131 7.686389 5 C px
276 -6.093306 10 C px 247 6.007985 9 C px
218 -5.738249 8 C px 441 -4.287147 20 H s
14 4.018312 1 C s 132 -3.807703 5 C py
431 3.483564 19 H s 184 -3.121244 7 C s
Vector 116 Occ=0.000000D+00 E= 3.556062D-01
MO Center= -3.2D-01, -3.6D-01, -4.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -17.422417 2 C s 14 17.131165 1 C s
217 -12.757906 8 C s 159 11.823111 6 C s
190 -10.246720 7 C py 362 -7.311777 13 O s
277 -7.133369 10 C py 305 -6.763416 11 C px
275 6.364615 10 C s 160 5.971707 6 C px
Vector 117 Occ=0.000000D+00 E= 3.591199D-01
MO Center= 1.2D+00, -6.4D-01, -4.6D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 23.694096 7 C s 14 -21.161478 1 C s
43 18.567671 2 C s 304 -18.590938 11 C s
217 17.131740 8 C s 248 -11.824659 9 C py
189 -10.460034 7 C px 44 -10.281420 2 C px
130 -9.752633 5 C s 218 7.793062 8 C px
Vector 118 Occ=0.000000D+00 E= 3.646241D-01
MO Center= 1.6D-01, -8.7D-01, 3.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.771872 2 C s 14 -13.817039 1 C s
188 7.890739 7 C s 190 -7.650732 7 C py
246 -7.409433 9 C s 277 -7.394562 10 C py
217 -6.917512 8 C s 101 6.785470 4 O s
304 -5.888690 11 C s 130 -5.758437 5 C s
Vector 119 Occ=0.000000D+00 E= 3.726718D-01
MO Center= 4.0D-01, -6.1D-01, -1.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 21.583996 8 C s 160 -14.107019 6 C px
159 -13.029665 6 C s 362 -12.517249 13 O s
247 12.377236 9 C px 218 -10.613183 8 C px
276 -10.571521 10 C px 219 9.237254 8 C py
304 8.699437 11 C s 441 -8.283527 20 H s
Vector 120 Occ=0.000000D+00 E= 3.832918D-01
MO Center= -4.8D-01, 6.1D-01, -3.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.150178 1 C s 44 11.460848 2 C px
188 -5.841495 7 C s 160 5.692955 6 C px
217 -5.013135 8 C s 271 4.590666 10 C s
43 -3.603468 2 C s 184 -3.433534 7 C s
101 -3.386902 4 O s 102 3.372448 4 O px
Vector 121 Occ=0.000000D+00 E= 3.898512D-01
MO Center= 3.9D-01, 2.6D-01, -1.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 7.765257 5 C px 304 -7.670677 11 C s
218 7.486594 8 C px 44 6.339207 2 C px
271 -6.169203 10 C s 188 5.577699 7 C s
43 5.535395 2 C s 247 -5.466437 9 C px
431 -4.111994 19 H s 130 -4.065560 5 C s
Vector 122 Occ=0.000000D+00 E= 4.013924D-01
MO Center= -1.5D+00, 2.0D-01, 1.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 25.314308 2 C s 14 -22.229363 1 C s
217 -18.819300 8 C s 160 13.206292 6 C px
44 -10.661642 2 C px 159 9.528865 6 C s
362 -9.491320 13 O s 304 8.301243 11 C s
450 7.602995 21 H s 188 -6.623670 7 C s
Vector 123 Occ=0.000000D+00 E= 4.224249D-01
MO Center= 1.9D-01, 3.0D-01, 2.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 17.817007 8 C s 160 -12.560976 6 C px
159 -11.000591 6 C s 190 8.483953 7 C py
44 -8.298257 2 C px 14 -7.292826 1 C s
218 -7.288637 8 C px 131 7.209310 5 C px
188 6.204200 7 C s 276 -5.775387 10 C px
Vector 124 Occ=0.000000D+00 E= 4.277794D-01
MO Center= 2.5D-01, -1.3D+00, 8.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.194845 2 C s 159 -12.462777 6 C s
217 11.925670 8 C s 14 -11.220919 1 C s
304 10.128678 11 C s 219 6.882191 8 C py
189 -6.836818 7 C px 190 6.792834 7 C py
101 6.399208 4 O s 276 6.424926 10 C px
Vector 125 Occ=0.000000D+00 E= 4.349179D-01
MO Center= -1.3D+00, 1.7D-01, -1.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 6.800145 5 C px 277 5.127510 10 C py
10 4.813954 1 C s 155 -4.196931 6 C s
160 -4.111842 6 C px 247 3.733982 9 C px
217 3.496134 8 C s 304 3.485867 11 C s
39 3.437219 2 C s 362 3.222289 13 O s
Vector 126 Occ=0.000000D+00 E= 4.415363D-01
MO Center= -1.3D-02, -1.4D-02, 1.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 17.408218 8 C s 188 12.340818 7 C s
160 -10.455397 6 C px 43 -10.050759 2 C s
130 -9.310969 5 C s 277 -8.892307 10 C py
159 -8.824231 6 C s 14 8.370399 1 C s
304 -8.005619 11 C s 126 6.736221 5 C s
Vector 127 Occ=0.000000D+00 E= 4.501192D-01
MO Center= -1.2D+00, 8.0D-01, -1.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 -7.878753 11 C s 188 7.657384 7 C s
72 6.072537 3 O s 131 5.884250 5 C px
217 5.532836 8 C s 242 -5.349440 9 C s
10 -5.305533 1 C s 248 -4.959402 9 C py
362 4.632068 13 O s 160 -4.234543 6 C px
Vector 128 Occ=0.000000D+00 E= 4.545246D-01
MO Center= 8.4D-01, 8.5D-01, 2.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 13.068996 11 C s 188 -10.529863 7 C s
242 6.141413 9 C s 247 6.052482 9 C px
217 -5.949608 8 C s 132 5.036640 5 C py
130 4.608544 5 C s 219 4.525650 8 C py
160 4.328837 6 C px 248 4.330587 9 C py
Vector 129 Occ=0.000000D+00 E= 4.771608D-01
MO Center= 3.7D-02, 4.9D-01, -1.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 8.792007 8 C s 14 -6.106374 1 C s
160 -5.969832 6 C px 189 -5.419871 7 C px
155 -4.849593 6 C s 43 4.656355 2 C s
159 -4.605790 6 C s 277 3.636897 10 C py
333 3.579905 12 O s 304 3.405808 11 C s
Vector 130 Occ=0.000000D+00 E= 4.777240D-01
MO Center= -2.1D-01, 1.4D-01, 9.1D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.120531 2 C s 14 -11.982684 1 C s
217 -8.495321 8 C s 160 7.022399 6 C px
72 -5.988147 3 O s 131 -5.481751 5 C px
155 4.995863 6 C s 101 -4.627479 4 O s
159 4.564911 6 C s 305 4.314159 11 C px
Vector 131 Occ=0.000000D+00 E= 4.868412D-01
MO Center= 1.4D-01, 2.3D-01, 1.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -29.693007 2 C s 14 29.151712 1 C s
217 25.322348 8 C s 160 -12.982358 6 C px
159 -10.828435 6 C s 44 10.463679 2 C px
188 10.282251 7 C s 304 -9.037370 11 C s
126 8.323538 5 C s 189 -7.019916 7 C px
Vector 132 Occ=0.000000D+00 E= 4.969773D-01
MO Center= 1.3D+00, -1.3D-01, 2.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 14.903304 11 C s 43 13.643458 2 C s
14 -10.517608 1 C s 188 -10.495393 7 C s
300 8.337569 11 C s 131 6.157816 5 C px
247 6.105419 9 C px 126 -5.757654 5 C s
333 -5.768984 12 O s 132 4.863924 5 C py
Vector 133 Occ=0.000000D+00 E= 5.045014D-01
MO Center= 5.7D-01, 3.8D-01, 3.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 20.534754 8 C s 159 -17.640484 6 C s
43 -10.953677 2 C s 300 10.265264 11 C s
14 9.827994 1 C s 189 -9.049453 7 C px
190 7.859868 7 C py 160 -7.589312 6 C px
219 7.518637 8 C py 161 -7.378887 6 C py
Vector 134 Occ=0.000000D+00 E= 5.078596D-01
MO Center= -2.8D-01, 3.2D-01, 2.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.856427 1 C s 43 -10.490859 2 C s
217 9.370713 8 C s 126 -7.822429 5 C s
159 -5.729184 6 C s 161 -5.726757 6 C py
190 5.363601 7 C py 277 -4.967686 10 C py
188 4.894666 7 C s 44 4.246317 2 C px
Vector 135 Occ=0.000000D+00 E= 5.169887D-01
MO Center= -4.7D-01, 6.6D-01, 1.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 21.962213 7 C s 304 -15.193818 11 C s
217 11.636062 8 C s 14 -11.302871 1 C s
43 10.272330 2 C s 130 -9.365607 5 C s
160 -9.300140 6 C px 131 8.267279 5 C px
10 -8.091897 1 C s 246 -7.832882 9 C s
Vector 136 Occ=0.000000D+00 E= 5.335748D-01
MO Center= 1.5D+00, 3.2D-01, 2.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 12.665484 9 C s 213 -9.505589 8 C s
184 7.229562 7 C s 271 -7.097922 10 C s
155 -6.412796 6 C s 101 6.266663 4 O s
131 6.131874 5 C px 190 -5.700139 7 C py
218 5.516479 8 C px 188 5.263744 7 C s
Vector 137 Occ=0.000000D+00 E= 5.372243D-01
MO Center= -2.5D-01, 2.4D-01, 3.8D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 15.942257 11 C s 188 -13.124809 7 C s
39 8.054285 2 C s 219 6.812361 8 C py
14 -6.052447 1 C s 247 5.640770 9 C px
159 -5.358426 6 C s 10 -4.787557 1 C s
213 -4.131452 8 C s 246 4.112910 9 C s
Vector 138 Occ=0.000000D+00 E= 5.470259D-01
MO Center= -1.7D+00, 2.9D-01, -2.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 7.877355 7 C s 304 -7.816396 11 C s
10 -6.214474 1 C s 159 5.302656 6 C s
219 -4.276706 8 C py 300 -3.689998 11 C s
247 -3.563524 9 C px 11 2.900192 1 C px
189 2.754107 7 C px 246 -2.730321 9 C s
Vector 139 Occ=0.000000D+00 E= 5.535390D-01
MO Center= -4.0D-01, 5.8D-01, -2.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.054909 1 C s 14 -5.433441 1 C s
131 -5.403899 5 C px 184 -4.094537 7 C s
126 -3.800667 5 C s 44 -3.745961 2 C px
217 -3.739034 8 C s 188 -3.577564 7 C s
155 3.401041 6 C s 130 3.361022 5 C s
Vector 140 Occ=0.000000D+00 E= 5.541505D-01
MO Center= -2.0D+00, 7.5D-01, 5.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 -9.562790 11 C s 188 9.337832 7 C s
159 6.106644 6 C s 10 4.987514 1 C s
219 -4.732736 8 C py 39 -4.449730 2 C s
247 -3.952093 9 C px 14 -3.888097 1 C s
275 3.489234 10 C s 380 -3.364771 14 H s
Vector 141 Occ=0.000000D+00 E= 5.615017D-01
MO Center= -8.0D-02, 3.2D-01, 2.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 21.442451 8 C s 159 -16.643017 6 C s
39 -11.347596 2 C s 189 -10.389079 7 C px
14 7.798870 1 C s 275 -7.056958 10 C s
300 6.939980 11 C s 190 6.890578 7 C py
219 6.893793 8 C py 161 -6.686575 6 C py
Vector 142 Occ=0.000000D+00 E= 5.656311D-01
MO Center= 1.2D+00, 5.0D-01, 7.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 15.113756 11 C s 188 -11.507205 7 C s
14 -8.640261 1 C s 159 -7.952166 6 C s
219 6.943166 8 C py 10 -5.628593 1 C s
44 -5.454813 2 C px 217 5.147181 8 C s
246 5.139667 9 C s 132 4.983059 5 C py
Vector 143 Occ=0.000000D+00 E= 5.781768D-01
MO Center= -1.3D+00, 4.5D-01, 5.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 21.351659 8 C s 39 14.126482 2 C s
188 11.159808 7 C s 159 -10.615517 6 C s
160 -10.372266 6 C px 189 -8.426286 7 C px
161 -7.798676 6 C py 14 -6.824694 1 C s
450 -6.518987 21 H s 10 -6.459844 1 C s
Vector 144 Occ=0.000000D+00 E= 5.841178D-01
MO Center= -1.2D+00, 7.0D-01, -8.5D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -8.050400 8 C s 14 7.955425 1 C s
126 7.782744 5 C s 39 -6.413374 2 C s
159 5.645948 6 C s 44 5.399044 2 C px
277 -5.122710 10 C py 190 -4.635850 7 C py
189 3.697429 7 C px 219 -3.677246 8 C py
Vector 145 Occ=0.000000D+00 E= 5.987019D-01
MO Center= 6.7D-01, 1.1D+00, 2.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 12.097893 7 C s 43 11.707220 2 C s
304 -11.598607 11 C s 14 -10.902691 1 C s
155 9.961830 6 C s 184 -9.562326 7 C s
159 6.602339 6 C s 213 6.409738 8 C s
219 -5.820226 8 C py 271 -5.517068 10 C s
Vector 146 Occ=0.000000D+00 E= 6.071575D-01
MO Center= 4.8D-01, 4.1D-01, 2.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 6.663820 11 C s 217 5.786915 8 C s
43 5.582099 2 C s 131 5.413414 5 C px
44 4.629091 2 C px 304 -3.966164 11 C s
160 -3.328234 6 C px 218 3.265067 8 C px
132 -3.118620 5 C py 188 2.841510 7 C s
Vector 147 Occ=0.000000D+00 E= 6.130459D-01
MO Center= 5.2D-01, 2.4D-01, 4.7D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.460990 1 C s 39 5.379062 2 C s
300 -5.318854 11 C s 43 -4.997930 2 C s
44 4.958297 2 C px 242 4.869584 9 C s
184 -4.694440 7 C s 159 -4.627536 6 C s
126 -4.161577 5 C s 218 -3.930847 8 C px
Vector 148 Occ=0.000000D+00 E= 6.253070D-01
MO Center= 1.3D+00, 7.2D-01, 2.1D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 11.690085 8 C s 159 -9.781289 6 C s
43 -7.444681 2 C s 213 -6.894293 8 C s
304 6.347469 11 C s 219 5.518857 8 C py
189 -5.478160 7 C px 126 -5.418195 5 C s
39 -5.208638 2 C s 184 5.113096 7 C s
Vector 149 Occ=0.000000D+00 E= 6.324017D-01
MO Center= 5.3D-01, 2.3D-01, 3.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.867410 1 C s 43 -11.553068 2 C s
213 -11.035506 8 C s 217 10.715030 8 C s
184 9.169209 7 C s 242 7.418226 9 C s
160 -6.994939 6 C px 450 -6.604750 21 H s
271 -5.807380 10 C s 155 5.090479 6 C s
Vector 150 Occ=0.000000D+00 E= 6.362854D-01
MO Center= -9.9D-02, 1.8D-01, 7.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.100544 1 C s 126 8.024979 5 C s
14 6.880229 1 C s 184 6.767152 7 C s
155 -6.648871 6 C s 39 -6.389501 2 C s
300 4.943589 11 C s 159 -3.977793 6 C s
213 -3.854880 8 C s 43 -3.752776 2 C s
Vector 151 Occ=0.000000D+00 E= 6.398464D-01
MO Center= 3.4D-01, 1.7D-01, 6.6D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.445602 1 C s 43 -13.185036 2 C s
304 -10.539298 11 C s 188 10.465304 7 C s
217 6.991452 8 C s 300 -6.979605 11 C s
39 -6.418291 2 C s 44 5.146607 2 C px
450 -5.072859 21 H s 362 4.920382 13 O s
Vector 152 Occ=0.000000D+00 E= 6.442238D-01
MO Center= 1.2D+00, 8.1D-01, 5.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 11.664831 11 C s 131 9.585413 5 C px
190 9.335965 7 C py 159 -9.279619 6 C s
247 7.774058 9 C px 188 -7.125658 7 C s
218 -6.788024 8 C px 160 -6.381591 6 C px
43 5.885725 2 C s 217 5.322310 8 C s
Vector 153 Occ=0.000000D+00 E= 6.493557D-01
MO Center= 2.2D-01, 3.1D-01, 1.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.293361 1 C s 43 -13.653758 2 C s
304 -11.921705 11 C s 159 11.804111 6 C s
217 -10.648358 8 C s 190 -10.239045 7 C py
160 8.016558 6 C px 10 7.042137 1 C s
213 6.718465 8 C s 155 -6.683345 6 C s
Vector 154 Occ=0.000000D+00 E= 6.567346D-01
MO Center= -9.9D-01, 6.1D-01, -1.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 26.513386 1 C s 43 -17.566536 2 C s
217 9.740628 8 C s 159 -9.387292 6 C s
44 8.094764 2 C px 188 -7.897766 7 C s
190 7.727266 7 C py 10 7.364233 1 C s
304 6.863262 11 C s 160 -5.970500 6 C px
Vector 155 Occ=0.000000D+00 E= 6.707329D-01
MO Center= 1.4D+00, 1.0D+00, 2.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 10.472770 8 C px 14 9.453192 1 C s
161 -9.290835 6 C py 184 -7.406880 7 C s
304 -7.009414 11 C s 188 6.447195 7 C s
242 6.400102 9 C s 247 -6.072350 9 C px
43 -5.483811 2 C s 430 -5.342448 19 H s
Vector 156 Occ=0.000000D+00 E= 6.735777D-01
MO Center= 6.3D-01, 1.3D-02, -4.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.594573 2 C s 217 12.635085 8 C s
14 -11.158605 1 C s 159 -7.264918 6 C s
189 -7.112509 7 C px 160 -6.628611 6 C px
248 -5.829971 9 C py 242 5.542997 9 C s
39 5.408833 2 C s 131 5.294981 5 C px
Vector 157 Occ=0.000000D+00 E= 6.766705D-01
MO Center= 1.1D+00, -1.4D-01, 5.8D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 14.717741 8 C s 14 13.436209 1 C s
159 -11.195607 6 C s 189 -9.899382 7 C px
219 9.890648 8 C py 39 -9.084649 2 C s
126 -7.620044 5 C s 43 -7.522679 2 C s
247 7.541971 9 C px 131 7.425650 5 C px
Vector 158 Occ=0.000000D+00 E= 6.786469D-01
MO Center= 3.0D-01, 6.2D-01, -2.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 15.769464 8 C s 159 -11.701786 6 C s
213 -11.318134 8 C s 189 -8.584785 7 C px
39 5.938961 2 C s 155 5.949662 6 C s
160 -4.932323 6 C px 132 -4.769973 5 C py
275 -4.570085 10 C s 219 4.529288 8 C py
Vector 159 Occ=0.000000D+00 E= 6.928549D-01
MO Center= 1.1D+00, 6.1D-02, 2.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.932396 5 C s 188 10.160916 7 C s
300 9.298208 11 C s 242 9.192214 9 C s
248 -8.136843 9 C py 184 -7.980273 7 C s
43 -7.895217 2 C s 218 -7.023489 8 C px
304 -7.032457 11 C s 276 -6.505155 10 C px
Vector 160 Occ=0.000000D+00 E= 6.947265D-01
MO Center= 6.1D-01, 5.5D-01, -9.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.596345 1 C s 43 -12.413945 2 C s
155 7.119447 6 C s 44 5.695005 2 C px
213 -4.932730 8 C s 131 -4.506200 5 C px
161 4.454257 6 C py 271 4.151909 10 C s
217 -3.999007 8 C s 218 -3.817742 8 C px
Vector 161 Occ=0.000000D+00 E= 7.027505D-01
MO Center= 7.6D-01, 7.0D-01, 2.1D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -6.244511 8 C s 155 5.755672 6 C s
126 -4.993238 5 C s 131 -4.214347 5 C px
450 4.220780 21 H s 271 4.115347 10 C s
39 -4.040738 2 C s 188 -3.754875 7 C s
10 3.547633 1 C s 300 -3.442012 11 C s
Vector 162 Occ=0.000000D+00 E= 7.091944D-01
MO Center= 9.3D-01, -1.9D-01, 3.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 16.516519 11 C s 242 9.767298 9 C s
362 -9.793958 13 O s 271 -9.734959 10 C s
184 -9.577402 7 C s 450 6.675196 21 H s
277 -5.839521 10 C py 190 -5.184187 7 C py
188 4.392470 7 C s 126 -4.330768 5 C s
Vector 163 Occ=0.000000D+00 E= 7.188583D-01
MO Center= 1.2D+00, 5.7D-02, 1.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 18.823009 8 C s 160 -15.232517 6 C px
188 14.502725 7 C s 213 -10.599812 8 C s
304 -10.598787 11 C s 130 -10.072132 5 C s
300 -9.855420 11 C s 276 -8.757268 10 C px
159 -8.528282 6 C s 218 -8.367872 8 C px
Vector 164 Occ=0.000000D+00 E= 7.255149D-01
MO Center= 4.6D-02, 1.4D-01, -8.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.274718 2 C s 126 4.976205 5 C s
271 4.906748 10 C s 155 -4.585926 6 C s
362 4.409870 13 O s 131 4.265744 5 C px
184 4.039068 7 C s 450 -3.503801 21 H s
10 -3.277678 1 C s 217 3.274568 8 C s
Vector 165 Occ=0.000000D+00 E= 7.418096D-01
MO Center= -3.3D-01, 5.0D-02, 2.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.834978 1 C s 43 -9.042262 2 C s
304 -8.347304 11 C s 188 6.773494 7 C s
10 -6.204705 1 C s 271 5.836776 10 C s
242 -5.796131 9 C s 217 5.177361 8 C s
362 4.705248 13 O s 160 -4.486808 6 C px
Vector 166 Occ=0.000000D+00 E= 7.523503D-01
MO Center= 6.0D-01, -1.4D-01, -1.0D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.645342 2 C s 131 7.134686 5 C px
271 -6.480860 10 C s 155 5.425695 6 C s
10 -4.005008 1 C s 242 -3.784561 9 C s
301 3.743534 11 C px 159 -3.721304 6 C s
130 -3.599968 5 C s 213 3.590603 8 C s
Vector 167 Occ=0.000000D+00 E= 7.560848D-01
MO Center= 1.2D+00, -6.3D-02, 1.3D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.964681 1 C s 43 -7.220758 2 C s
217 -6.486273 8 C s 271 -5.309328 10 C s
160 5.091993 6 C px 450 5.070536 21 H s
188 -3.797464 7 C s 159 3.195148 6 C s
130 3.022501 5 C s 302 2.960326 11 C py
Vector 168 Occ=0.000000D+00 E= 7.644476D-01
MO Center= 4.4D-01, -8.6D-01, 2.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 8.420627 11 C s 188 -7.835073 7 C s
14 7.706411 1 C s 302 -7.496532 11 C py
184 6.447126 7 C s 273 -6.006327 10 C py
272 -5.553331 10 C px 43 -5.398011 2 C s
243 -5.034784 9 C px 213 -4.397186 8 C s
Vector 169 Occ=0.000000D+00 E= 7.742859D-01
MO Center= -6.7D-01, 1.5D-01, 1.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 20.797190 8 C s 159 -13.809999 6 C s
10 -13.478750 1 C s 160 -13.098172 6 C px
190 9.624752 7 C py 39 8.701409 2 C s
304 8.338208 11 C s 218 -7.971751 8 C px
189 -7.607231 7 C px 102 -7.439857 4 O px
Vector 170 Occ=0.000000D+00 E= 7.845689D-01
MO Center= -5.4D-01, 3.9D-01, 8.1D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 8.638133 7 C s 242 8.122370 9 C s
304 -8.160792 11 C s 126 7.804927 5 C s
271 -7.121843 10 C s 213 -5.482274 8 C s
190 -5.346639 7 C py 132 -5.166259 5 C py
39 -5.049895 2 C s 276 -4.951746 10 C px
Vector 171 Occ=0.000000D+00 E= 8.007645D-01
MO Center= 1.3D+00, 6.9D-01, 2.8D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.367212 5 C s 242 10.343750 9 C s
159 9.520938 6 C s 188 7.811290 7 C s
304 -7.747635 11 C s 271 -7.705930 10 C s
39 7.399127 2 C s 184 7.225013 7 C s
155 -6.839475 6 C s 217 -6.353566 8 C s
Vector 172 Occ=0.000000D+00 E= 8.030052D-01
MO Center= 1.1D+00, 3.0D-01, 1.6D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -10.500412 6 C s 126 10.096942 5 C s
271 -8.309433 10 C s 188 5.775269 7 C s
14 -5.678404 1 C s 184 5.646040 7 C s
159 5.486781 6 C s 247 -5.251641 9 C px
304 -5.101995 11 C s 213 -4.949591 8 C s
Vector 173 Occ=0.000000D+00 E= 8.226140D-01
MO Center= 5.9D-01, 5.9D-01, 2.0D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 17.730585 8 C s 126 13.307727 5 C s
159 -10.448380 6 C s 160 -10.478076 6 C px
101 -9.960174 4 O s 39 8.566265 2 C s
189 -8.097230 7 C px 271 -6.808849 10 C s
10 -6.764371 1 C s 14 -6.592196 1 C s
Vector 174 Occ=0.000000D+00 E= 8.406705D-01
MO Center= -4.8D-01, 9.5D-02, 6.3D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -9.446589 10 C s 101 8.909708 4 O s
217 8.643704 8 C s 39 -5.670348 2 C s
160 -5.567885 6 C px 10 4.512489 1 C s
43 -4.449762 2 C s 185 4.183141 7 C px
41 4.068619 2 C py 156 3.981302 6 C px
Vector 175 Occ=0.000000D+00 E= 8.606791D-01
MO Center= -1.1D+00, 1.1D-01, 3.2D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.879922 2 C s 14 -7.020150 1 C s
188 4.845015 7 C s 10 4.738759 1 C s
300 -3.825302 11 C s 242 -3.355968 9 C s
40 3.294421 2 C px 304 -3.226006 11 C s
271 3.193012 10 C s 450 -2.741598 21 H s
Vector 176 Occ=0.000000D+00 E= 8.664870D-01
MO Center= -1.1D-01, -2.6D-01, 1.6D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 14.640720 8 C s 188 12.434804 7 C s
304 -10.472943 11 C s 43 -9.659938 2 C s
39 -9.250681 2 C s 160 -9.025168 6 C px
362 8.998804 13 O s 10 7.297829 1 C s
301 7.140885 11 C px 300 -5.127093 11 C s
Vector 177 Occ=0.000000D+00 E= 8.751488D-01
MO Center= -1.9D+00, 4.5D-02, -9.0D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.530223 2 C s 10 5.824959 1 C s
450 5.732532 21 H s 101 -5.441829 4 O s
14 -5.351081 1 C s 362 -5.055566 13 O s
131 4.848449 5 C px 155 3.593336 6 C s
40 3.467302 2 C px 104 3.311037 4 O pz
Vector 178 Occ=0.000000D+00 E= 8.874710D-01
MO Center= -1.0D+00, 2.7D-01, -4.5D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 8.201733 5 C py 272 -8.225322 10 C px
155 -6.850649 6 C s 217 6.621355 8 C s
242 5.591059 9 C s 159 -4.945291 6 C s
304 4.666495 11 C s 300 4.241855 11 C s
160 -4.066524 6 C px 184 3.896259 7 C s
Vector 179 Occ=0.000000D+00 E= 8.922570D-01
MO Center= 3.4D-01, -4.0D-01, 2.4D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.192132 6 C s 217 -5.000654 8 C s
14 4.840512 1 C s 159 3.614004 6 C s
160 3.577251 6 C px 126 -3.557994 5 C s
301 3.567668 11 C px 271 3.449847 10 C s
44 3.396943 2 C px 128 -3.391927 5 C py
Vector 180 Occ=0.000000D+00 E= 8.992066D-01
MO Center= 6.8D-01, 2.5D-01, 1.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 14.335801 10 C s 155 -8.127510 6 C s
300 -7.695230 11 C s 126 5.482388 5 C s
242 -5.479174 9 C s 243 5.244133 9 C px
273 -4.783102 10 C py 301 -4.685233 11 C px
131 -4.211360 5 C px 186 -4.057663 7 C py
Vector 181 Occ=0.000000D+00 E= 9.383935D-01
MO Center= 2.0D-01, 2.1D-01, 1.8D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 9.981541 8 C s 271 9.315334 10 C s
14 7.740989 1 C s 155 -7.696116 6 C s
43 -6.855075 2 C s 39 -6.551136 2 C s
128 5.792565 5 C py 101 5.474241 4 O s
188 5.424599 7 C s 160 -5.200060 6 C px
Vector 182 Occ=0.000000D+00 E= 9.557160D-01
MO Center= -7.8D-01, -6.0D-02, 8.5D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 7.360343 8 C s 188 6.338796 7 C s
160 -5.812986 6 C px 131 5.407487 5 C px
101 -4.363034 4 O s 304 -4.384639 11 C s
130 -4.027414 5 C s 276 -3.840905 10 C px
132 -3.609865 5 C py 242 3.616213 9 C s
Vector 183 Occ=0.000000D+00 E= 9.592154D-01
MO Center= 2.6D-01, 3.2D-01, 2.3D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.393121 4 O s 242 -5.614669 9 C s
272 5.642673 10 C px 14 5.343606 1 C s
243 5.097461 9 C px 128 -4.997679 5 C py
156 -4.863360 6 C px 127 4.485625 5 C px
214 -4.382576 8 C px 304 -4.179905 11 C s
Vector 184 Occ=0.000000D+00 E= 9.683682D-01
MO Center= -3.7D-01, 5.5D-01, 2.6D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.765283 5 C s 273 -7.585272 10 C py
127 6.755114 5 C px 271 -6.056916 10 C s
272 5.082606 10 C px 128 -5.016630 5 C py
188 4.420203 7 C s 362 -4.351207 13 O s
304 -3.647312 11 C s 450 3.359007 21 H s
Vector 185 Occ=0.000000D+00 E= 9.824729D-01
MO Center= 5.9D-01, 2.8D-01, 1.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -7.404401 9 C s 126 7.244019 5 C s
272 6.155018 10 C px 213 4.832862 8 C s
217 4.844906 8 C s 243 4.339849 9 C px
101 -3.935832 4 O s 188 3.817944 7 C s
214 -3.566367 8 C px 160 -3.532709 6 C px
Vector 186 Occ=0.000000D+00 E= 9.858004D-01
MO Center= -1.7D-01, 6.2D-01, 1.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.461890 5 C s 43 -7.461747 2 C s
14 6.654120 1 C s 242 -5.742738 9 C s
271 -5.678380 10 C s 272 5.381282 10 C px
128 -5.244161 5 C py 217 4.362691 8 C s
156 -4.226875 6 C px 159 -4.108631 6 C s
Vector 187 Occ=0.000000D+00 E= 1.013688D+00
MO Center= 2.1D-01, -4.2D-01, 1.6D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 10.523581 10 C px 188 6.993218 7 C s
301 -6.236958 11 C px 128 -6.108710 5 C py
101 -5.711988 4 O s 243 5.588878 9 C px
304 -5.596404 11 C s 126 5.370294 5 C s
362 -5.297565 13 O s 217 5.238279 8 C s
Vector 188 Occ=0.000000D+00 E= 1.025687D+00
MO Center= -1.2D+00, 7.0D-02, 2.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.160039 2 C s 14 -6.895691 1 C s
39 5.080013 2 C s 300 4.547210 11 C s
126 4.233274 5 C s 304 -4.079152 11 C s
101 -3.934177 4 O s 272 3.925182 10 C px
159 3.828515 6 C s 10 -3.773755 1 C s
Vector 189 Occ=0.000000D+00 E= 1.028526D+00
MO Center= 4.2D-01, -1.5D-02, 1.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.036484 7 C s 213 -4.485456 8 C s
242 4.252830 9 C s 271 -4.134052 10 C s
300 3.957260 11 C s 214 3.642652 8 C px
155 -3.012814 6 C s 186 -2.949651 7 C py
243 -2.861616 9 C px 329 -2.457551 12 O s
Vector 190 Occ=0.000000D+00 E= 1.033611D+00
MO Center= -1.4D-01, -3.1D-01, 4.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 14.061082 10 C s 184 -10.199744 7 C s
126 -7.804712 5 C s 213 7.586541 8 C s
155 6.532972 6 C s 300 -6.261815 11 C s
43 -5.622690 2 C s 304 -5.630056 11 C s
242 -5.481620 9 C s 186 4.986114 7 C py
Vector 191 Occ=0.000000D+00 E= 1.036540D+00
MO Center= -2.0D-01, 3.0D-01, 4.9D-03, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 11.728916 5 C s 272 10.394561 10 C px
128 -8.571284 5 C py 242 -8.227747 9 C s
273 -7.967440 10 C py 155 6.304680 6 C s
184 -5.366066 7 C s 301 -4.010026 11 C px
243 3.400497 9 C px 271 -3.377603 10 C s
Vector 192 Occ=0.000000D+00 E= 1.064223D+00
MO Center= 5.4D-01, 1.9D-01, 4.2D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.954603 5 C s 39 3.853770 2 C s
101 -3.254919 4 O s 300 -2.777950 11 C s
97 -2.642544 4 O s 155 -2.636113 6 C s
131 2.064355 5 C px 273 -2.074480 10 C py
333 1.996243 12 O s 217 1.909614 8 C s
Vector 193 Occ=0.000000D+00 E= 1.066423D+00
MO Center= 1.0D+00, -5.2D-01, 9.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 5.030236 10 C s 300 -4.155906 11 C s
101 -3.468232 4 O s 217 3.420497 8 C s
184 -2.302952 7 C s 243 2.099939 9 C px
362 2.071925 13 O s 10 2.002443 1 C s
333 2.002292 12 O s 188 1.838264 7 C s
Vector 194 Occ=0.000000D+00 E= 1.081534D+00
MO Center= -8.8D-01, -2.5D-01, 1.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 5.792882 5 C px 213 4.235456 8 C s
155 3.107899 6 C s 271 -3.026184 10 C s
272 -2.839251 10 C px 44 2.739596 2 C px
159 -2.741363 6 C s 160 -2.750634 6 C px
217 2.701509 8 C s 12 2.598406 1 C py
Vector 195 Occ=0.000000D+00 E= 1.089987D+00
MO Center= 8.7D-01, 3.8D-01, 2.3D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.370398 1 C s 43 -8.296837 2 C s
271 -6.458711 10 C s 242 6.087986 9 C s
304 -4.693600 11 C s 44 4.413907 2 C px
126 4.222281 5 C s 358 -3.446620 13 O s
155 3.362659 6 C s 300 2.616995 11 C s
Vector 196 Occ=0.000000D+00 E= 1.095267D+00
MO Center= 2.0D-01, -8.7D-01, -1.8D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 13.720048 8 C s 242 -12.014668 9 C s
159 -9.874431 6 C s 300 9.760414 11 C s
272 8.034267 10 C px 160 -6.591997 6 C px
189 -6.357172 7 C px 219 4.772996 8 C py
273 4.602870 10 C py 14 -4.301219 1 C s
Vector 197 Occ=0.000000D+00 E= 1.100853D+00
MO Center= 2.8D-01, 6.4D-01, -1.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.059325 5 C s 155 -8.103294 6 C s
184 7.010379 7 C s 43 -6.183222 2 C s
14 6.100811 1 C s 213 -5.780024 8 C s
271 -5.592859 10 C s 273 -3.904933 10 C py
72 -3.647633 3 O s 44 3.599206 2 C px
Vector 198 Occ=0.000000D+00 E= 1.109526D+00
MO Center= -2.9D-01, 7.4D-01, -2.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.513597 5 C s 271 -5.793033 10 C s
72 -4.379090 3 O s 217 -4.318887 8 C s
184 3.770228 7 C s 14 3.614276 1 C s
159 3.444215 6 C s 155 -3.142717 6 C s
44 2.927546 2 C px 189 2.930856 7 C px
Vector 199 Occ=0.000000D+00 E= 1.118130D+00
MO Center= -9.6D-01, 6.7D-01, -4.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.395272 5 C s 273 -6.444618 10 C py
127 5.860984 5 C px 217 -4.570397 8 C s
72 4.465882 3 O s 300 -4.359760 11 C s
159 4.320256 6 C s 304 -4.073367 11 C s
155 -3.837805 6 C s 39 -3.543537 2 C s
Vector 200 Occ=0.000000D+00 E= 1.122244D+00
MO Center= -1.7D-01, 5.2D-01, 5.3D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.216504 5 C s 273 -8.581666 10 C py
271 -8.493665 10 C s 127 8.241056 5 C px
43 -7.823035 2 C s 300 -7.124532 11 C s
155 -6.612975 6 C s 14 6.396887 1 C s
157 4.300905 6 C py 362 -3.077654 13 O s
Vector 201 Occ=0.000000D+00 E= 1.135038D+00
MO Center= -1.2D-01, 1.4D-01, 3.6D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -22.104284 9 C s 213 21.449316 8 C s
184 -19.132661 7 C s 155 17.875151 6 C s
271 14.124364 10 C s 126 -10.615146 5 C s
214 -10.154208 8 C px 244 -8.503340 9 C py
186 8.415421 7 C py 127 -7.912710 5 C px
Vector 202 Occ=0.000000D+00 E= 1.143226D+00
MO Center= -5.5D-01, 1.0D+00, -3.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.049362 7 C s 10 -6.320687 1 C s
155 -6.079523 6 C s 126 5.719742 5 C s
188 4.797553 7 C s 271 -4.698288 10 C s
304 -4.147207 11 C s 213 -3.917150 8 C s
130 -3.498718 5 C s 131 3.435763 5 C px
Vector 203 Occ=0.000000D+00 E= 1.146939D+00
MO Center= -8.7D-02, -1.1D+00, -9.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -15.434465 7 C s 155 15.085415 6 C s
242 -14.956071 9 C s 213 14.644694 8 C s
271 7.952273 10 C s 126 -7.233647 5 C s
214 -7.067434 8 C px 186 6.550281 7 C py
272 5.576180 10 C px 244 -4.964883 9 C py
Vector 204 Occ=0.000000D+00 E= 1.152684D+00
MO Center= -2.6D-01, -8.8D-01, 6.9D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 10.305090 13 O s 217 8.843530 8 C s
304 8.790382 11 C s 159 -8.309092 6 C s
272 -6.105869 10 C px 126 -5.797064 5 C s
271 5.714473 10 C s 128 4.862877 5 C py
189 -4.634901 7 C px 188 -4.444936 7 C s
Vector 205 Occ=0.000000D+00 E= 1.164358D+00
MO Center= 3.9D-01, -2.8D-01, -1.1D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 13.350896 11 C s 155 -10.936483 6 C s
213 -10.984876 8 C s 271 -7.980091 10 C s
242 7.562003 9 C s 126 5.662932 5 C s
214 5.269214 8 C px 43 5.158093 2 C s
184 5.154688 7 C s 273 4.553410 10 C py
Vector 206 Occ=0.000000D+00 E= 1.173654D+00
MO Center= -1.5D+00, 4.8D-01, -1.7D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 12.209373 5 C s 242 10.746387 9 C s
213 -9.082456 8 C s 155 -8.656062 6 C s
217 7.424932 8 C s 39 5.625368 2 C s
160 -5.029559 6 C px 271 -4.810057 10 C s
244 4.642584 9 C py 159 -4.471964 6 C s
Vector 207 Occ=0.000000D+00 E= 1.177371D+00
MO Center= 2.3D-01, -1.7D+00, -1.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 10.512706 6 C s 184 -8.088646 7 C s
271 7.340193 10 C s 213 6.944233 8 C s
333 -6.148065 12 O s 242 -6.060446 9 C s
217 5.308934 8 C s 305 5.317373 11 C px
362 4.851740 13 O s 159 -4.189778 6 C s
Vector 208 Occ=0.000000D+00 E= 1.190773D+00
MO Center= -4.6D-01, -4.7D-01, -1.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 14.977218 6 C s 126 -12.109673 5 C s
242 -12.036072 9 C s 213 11.544754 8 C s
184 -11.112569 7 C s 271 9.454815 10 C s
157 -6.545117 6 C py 186 6.201403 7 C py
188 -5.771496 7 C s 214 -5.059459 8 C px
Vector 209 Occ=0.000000D+00 E= 1.198048D+00
MO Center= 2.5D-01, -1.0D+00, -3.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 21.566717 9 C s 155 -19.522878 6 C s
184 17.175400 7 C s 271 -14.946839 10 C s
213 -12.748446 8 C s 126 9.944386 5 C s
127 8.494369 5 C px 272 -8.302266 10 C px
243 -7.338904 9 C px 304 7.106582 11 C s
Vector 210 Occ=0.000000D+00 E= 1.201554D+00
MO Center= 8.5D-01, -2.2D-01, 5.7D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -6.164228 10 C s 213 5.737233 8 C s
242 5.435510 9 C s 184 5.168015 7 C s
156 -4.135047 6 C px 243 -3.956502 9 C px
238 -3.575848 9 C s 155 -3.505680 6 C s
215 -3.141378 8 C py 273 -2.847830 10 C py
Vector 211 Occ=0.000000D+00 E= 1.209441D+00
MO Center= 5.4D-03, -1.8D-01, -8.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 11.385553 9 C s 155 -10.306757 6 C s
271 6.563403 10 C s 272 -6.471506 10 C px
128 5.307021 5 C py 39 5.061776 2 C s
304 4.814024 11 C s 14 4.447593 1 C s
43 -4.324410 2 C s 126 4.033946 5 C s
Vector 212 Occ=0.000000D+00 E= 1.221799D+00
MO Center= -1.4D+00, 6.9D-01, -2.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.656799 1 C s 43 -12.507233 2 C s
217 8.913255 8 C s 184 7.450023 7 C s
126 7.257975 5 C s 271 -6.271358 10 C s
128 -5.045157 5 C py 273 -5.059123 10 C py
159 -4.681135 6 C s 68 -4.476171 3 O s
Vector 213 Occ=0.000000D+00 E= 1.227300D+00
MO Center= 5.0D-01, 4.6D-01, 1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 23.188121 5 C s 213 -23.174898 8 C s
184 17.949464 7 C s 273 -10.486662 10 C py
242 9.453869 9 C s 214 8.348513 8 C px
186 -8.128809 7 C py 244 7.980554 9 C py
271 -7.840576 10 C s 155 -6.686486 6 C s
Vector 214 Occ=0.000000D+00 E= 1.237356D+00
MO Center= -9.2D-01, 8.4D-01, 7.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 17.225038 5 C s 213 -13.765306 8 C s
242 10.605106 9 C s 14 9.292299 1 C s
271 -7.606450 10 C s 273 -6.153871 10 C py
300 -5.776879 11 C s 43 -5.549528 2 C s
155 -5.538219 6 C s 127 5.325531 5 C px
Vector 215 Occ=0.000000D+00 E= 1.237875D+00
MO Center= 8.8D-03, 1.4D-02, -1.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 24.286913 10 C s 184 -20.241058 7 C s
155 17.217069 6 C s 213 15.913823 8 C s
126 -14.921860 5 C s 242 -12.608271 9 C s
214 -7.601682 8 C px 300 -7.500226 11 C s
156 6.013178 6 C px 185 5.851191 7 C px
Vector 216 Occ=0.000000D+00 E= 1.252523D+00
MO Center= -2.4D-01, 3.7D-01, -1.2D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 17.307391 5 C s 273 -13.915214 10 C py
300 -12.107620 11 C s 155 -9.860358 6 C s
213 -9.026266 8 C s 127 8.359364 5 C px
242 7.463454 9 C s 39 -7.064172 2 C s
302 -6.284275 11 C py 184 6.154657 7 C s
Vector 217 Occ=0.000000D+00 E= 1.270650D+00
MO Center= -3.9D-01, -9.5D-03, 3.1D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.799261 8 C s 126 5.201360 5 C s
217 -4.846338 8 C s 159 4.358588 6 C s
450 -4.249816 21 H s 304 -3.855550 11 C s
10 -3.816224 1 C s 300 -3.671932 11 C s
128 -3.504297 5 C py 188 3.003956 7 C s
Vector 218 Occ=0.000000D+00 E= 1.275342D+00
MO Center= 4.4D-01, 5.9D-01, 1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 12.022639 7 C s 155 -8.819709 6 C s
271 -7.557021 10 C s 14 7.028340 1 C s
10 5.830008 1 C s 188 -5.715215 7 C s
156 -5.610183 6 C px 217 -5.426785 8 C s
185 -4.557415 7 C px 243 -4.330839 9 C px
Vector 219 Occ=0.000000D+00 E= 1.287298D+00
MO Center= 2.6D-01, 4.6D-01, 2.6D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.335955 1 C s 242 7.996480 9 C s
43 -5.040572 2 C s 155 -5.054380 6 C s
217 -5.024313 8 C s 44 4.995652 2 C px
215 4.503439 8 C py 185 -3.918927 7 C px
127 3.802666 5 C px 159 3.563406 6 C s
Vector 220 Occ=0.000000D+00 E= 1.299448D+00
MO Center= 8.6D-02, -3.3D-01, 1.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 14.249003 7 C s 304 -11.965003 11 C s
271 10.823896 10 C s 184 -8.474094 7 C s
128 6.954821 5 C py 277 -6.650011 10 C py
155 -5.683706 6 C s 213 5.659132 8 C s
219 -5.609791 8 C py 246 -5.616386 9 C s
Vector 221 Occ=0.000000D+00 E= 1.305322D+00
MO Center= 7.4D-01, 3.1D-01, 6.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.338515 5 C s 271 -9.399972 10 C s
39 -7.724271 2 C s 213 -7.597368 8 C s
215 7.052173 8 C py 244 6.645715 9 C py
242 6.003917 9 C s 272 5.498788 10 C px
185 -5.348157 7 C px 188 5.243934 7 C s
Vector 222 Occ=0.000000D+00 E= 1.320902D+00
MO Center= 6.3D-01, -4.4D-01, 1.4D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 19.697807 5 C s 271 -15.061478 10 C s
300 -14.953204 11 C s 242 9.726138 9 C s
217 -9.541944 8 C s 159 9.460704 6 C s
273 -8.060657 10 C py 14 -7.366457 1 C s
188 6.907599 7 C s 219 -6.025382 8 C py
Vector 223 Occ=0.000000D+00 E= 1.326235D+00
MO Center= 7.3D-01, 4.8D-01, 2.3D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 16.557073 5 C s 271 -6.358816 10 C s
217 -6.154187 8 C s 10 -4.425816 1 C s
101 -4.299884 4 O s 128 -4.314409 5 C py
159 4.288380 6 C s 329 -4.049398 12 O s
273 -3.831872 10 C py 122 -3.737417 5 C s
Vector 224 Occ=0.000000D+00 E= 1.335559D+00
MO Center= 9.1D-01, 5.6D-01, 2.8D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 10.628100 6 C s 184 -10.121456 7 C s
213 7.803233 8 C s 43 -6.318092 2 C s
14 5.649532 1 C s 39 -5.659484 2 C s
128 -4.736345 5 C py 127 -4.162097 5 C px
186 3.832676 7 C py 304 -3.621016 11 C s
Vector 225 Occ=0.000000D+00 E= 1.342395D+00
MO Center= -1.5D-03, 3.6D-01, 2.0D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -19.378399 10 C s 126 18.113437 5 C s
184 16.656889 7 C s 127 15.907943 5 C px
273 -12.828440 10 C py 155 -12.614735 6 C s
213 -12.525314 8 C s 39 8.401366 2 C s
97 7.802571 4 O s 156 -7.645590 6 C px
Vector 226 Occ=0.000000D+00 E= 1.355519D+00
MO Center= -1.0D+00, 5.9D-01, -3.7D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 6.750536 10 C s 39 -5.230219 2 C s
304 -4.288216 11 C s 159 3.972084 6 C s
217 -3.946948 8 C s 127 -3.890867 5 C px
126 -3.791580 5 C s 131 -3.586763 5 C px
14 -3.463891 1 C s 10 -3.060787 1 C s
Vector 227 Occ=0.000000D+00 E= 1.358074D+00
MO Center= 9.5D-01, 5.3D-01, 1.6D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.409308 7 C s 188 -4.898063 7 C s
213 4.122638 8 C s 304 4.116998 11 C s
156 -4.044736 6 C px 97 -3.960184 4 O s
217 -3.843555 8 C s 242 -3.682292 9 C s
155 3.544039 6 C s 244 -3.491450 9 C py
Vector 228 Occ=0.000000D+00 E= 1.366479D+00
MO Center= 1.3D+00, 5.8D-01, 3.2D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -11.867605 9 C s 213 11.688750 8 C s
155 -7.388019 6 C s 14 -6.075668 1 C s
43 5.265934 2 C s 244 -5.156798 9 C py
10 -4.925967 1 C s 300 4.699191 11 C s
39 -4.034204 2 C s 215 -3.630499 8 C py
Vector 229 Occ=0.000000D+00 E= 1.374121D+00
MO Center= 7.5D-01, 5.0D-01, 1.4D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 10.868627 10 C s 155 -6.242365 6 C s
300 -5.147367 11 C s 156 -4.732866 6 C px
39 4.491101 2 C s 185 -4.432303 7 C px
217 -3.890760 8 C s 242 -3.751414 9 C s
184 3.638040 7 C s 159 3.291093 6 C s
Vector 230 Occ=0.000000D+00 E= 1.385461D+00
MO Center= 7.8D-01, 7.1D-02, 1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 10.336453 7 C s 215 10.040715 8 C py
213 -9.689147 8 C s 185 -9.621870 7 C px
156 -9.242507 6 C px 244 8.397040 9 C py
242 8.196015 9 C s 273 -8.131982 10 C py
217 -7.583228 8 C s 159 6.713737 6 C s
Vector 231 Occ=0.000000D+00 E= 1.401631D+00
MO Center= 4.4D-01, 1.9D-01, 1.4D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 19.592809 10 C s 242 -14.068692 9 C s
155 -13.102844 6 C s 126 7.709804 5 C s
217 -7.184859 8 C s 243 6.594169 9 C px
273 6.176197 10 C py 101 -5.555740 4 O s
128 5.257569 5 C py 188 -5.256544 7 C s
Vector 232 Occ=0.000000D+00 E= 1.410401D+00
MO Center= 9.9D-02, -1.6D-02, 9.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.360855 7 C s 39 -7.087725 2 C s
128 -4.659425 5 C py 188 -4.298494 7 C s
271 4.089468 10 C s 272 4.089205 10 C px
14 3.997052 1 C s 248 3.616447 9 C py
217 -3.323677 8 C s 180 -3.263916 7 C s
Vector 233 Occ=0.000000D+00 E= 1.417684D+00
MO Center= -4.3D-01, 9.2D-01, -1.4D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 13.010349 8 C s 155 11.820645 6 C s
242 -11.135199 9 C s 39 8.583442 2 C s
184 -6.674777 7 C s 186 6.449117 7 C py
128 -6.126940 5 C py 272 5.655357 10 C px
43 -5.246927 2 C s 157 -5.249313 6 C py
Vector 234 Occ=0.000000D+00 E= 1.425115D+00
MO Center= 2.5D-01, -6.7D-02, 4.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 12.975179 8 C s 242 -11.842438 9 C s
126 11.035324 5 C s 184 -10.572373 7 C s
214 -5.708938 8 C px 272 4.362170 10 C px
186 3.528700 7 C py 39 -3.468656 2 C s
273 -3.214542 10 C py 127 3.125420 5 C px
Vector 235 Occ=0.000000D+00 E= 1.432110D+00
MO Center= -1.5D+00, 7.7D-01, 4.3D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.471017 8 C s 271 -5.583443 10 C s
10 5.302906 1 C s 272 -5.315545 10 C px
14 5.261792 1 C s 126 4.611656 5 C s
243 -3.223699 9 C px 358 3.178738 13 O s
97 -2.982057 4 O s 39 -2.947127 2 C s
Vector 236 Occ=0.000000D+00 E= 1.434408D+00
MO Center= -1.5D+00, 4.6D-01, -1.3D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -9.706956 8 C s 184 8.834393 7 C s
271 7.493339 10 C s 273 5.636054 10 C py
217 5.047342 8 C s 127 -4.977204 5 C px
128 4.308824 5 C py 97 -4.089920 4 O s
186 -3.953780 7 C py 215 -3.879758 8 C py
Vector 237 Occ=0.000000D+00 E= 1.443972D+00
MO Center= 7.7D-01, 4.4D-01, 1.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.520695 6 C s 184 -7.086470 7 C s
242 -6.016450 9 C s 218 -5.784860 8 C px
43 -5.483835 2 C s 185 5.479948 7 C px
156 5.392464 6 C px 14 4.463001 1 C s
213 -4.148279 8 C s 217 3.942358 8 C s
Vector 238 Occ=0.000000D+00 E= 1.452250D+00
MO Center= -5.2D-01, 2.6D-01, 1.7D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 11.881277 8 C s 242 -10.041858 9 C s
39 -8.507458 2 C s 43 -7.995660 2 C s
14 7.817274 1 C s 271 7.593268 10 C s
300 -7.569902 11 C s 159 -6.712082 6 C s
272 6.489461 10 C px 213 6.345702 8 C s
Vector 239 Occ=0.000000D+00 E= 1.456586D+00
MO Center= -1.1D+00, 6.6D-01, 8.6D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.147164 2 C s 39 7.085980 2 C s
242 -7.044803 9 C s 272 6.100145 10 C px
14 -5.960533 1 C s 300 -5.766768 11 C s
10 -4.914161 1 C s 127 4.162689 5 C px
128 -4.015999 5 C py 243 3.600313 9 C px
Vector 240 Occ=0.000000D+00 E= 1.468413D+00
MO Center= -1.6D+00, 7.4D-01, -9.6D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 7.088488 10 C s 68 6.373553 3 O s
40 -4.456546 2 C px 242 -4.319101 9 C s
6 -4.288206 1 C s 304 3.981706 11 C s
126 3.860285 5 C s 10 3.787455 1 C s
215 -3.754266 8 C py 29 -3.485134 1 C dzz
Vector 241 Occ=0.000000D+00 E= 1.482835D+00
MO Center= 2.1D-01, 3.9D-01, 1.7D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -7.695645 9 C s 128 7.055424 5 C py
271 6.721509 10 C s 39 6.321316 2 C s
184 6.196454 7 C s 126 5.506118 5 C s
215 -5.250173 8 C py 156 4.695123 6 C px
185 4.325826 7 C px 157 4.298206 6 C py
Vector 242 Occ=0.000000D+00 E= 1.517233D+00
MO Center= 4.4D-01, 6.2D-01, 2.6D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 29.545686 5 C s 271 -25.609421 10 C s
155 -23.554053 6 C s 242 14.455339 9 C s
184 12.476493 7 C s 213 -10.429602 8 C s
304 -8.860387 11 C s 188 8.646198 7 C s
159 8.334112 6 C s 190 -7.626788 7 C py
Vector 243 Occ=0.000000D+00 E= 1.520332D+00
MO Center= 4.0D-02, 5.7D-01, -4.1D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.916755 5 C s 271 -12.429120 10 C s
300 11.558004 11 C s 39 11.170378 2 C s
14 -10.620780 1 C s 43 8.277562 2 C s
242 8.295988 9 C s 155 -8.087061 6 C s
101 -7.390000 4 O s 10 -6.141207 1 C s
Vector 244 Occ=0.000000D+00 E= 1.524037D+00
MO Center= 9.4D-01, 1.4D+00, 3.2D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 12.529474 7 C s 155 -10.988660 6 C s
213 -10.638802 8 C s 126 9.812900 5 C s
271 -6.990155 10 C s 272 6.619142 10 C px
128 -5.852744 5 C py 304 5.016528 11 C s
39 4.670373 2 C s 131 -4.105804 5 C px
Vector 245 Occ=0.000000D+00 E= 1.545648D+00
MO Center= 2.1D-01, -3.4D-01, 5.8D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 19.080071 5 C s 271 -11.825130 10 C s
300 9.750044 11 C s 273 -7.296185 10 C py
128 -6.972300 5 C py 362 -6.736770 13 O s
272 6.400339 10 C px 10 -6.181116 1 C s
301 -5.393862 11 C px 329 5.348296 12 O s
Vector 246 Occ=0.000000D+00 E= 1.554573D+00
MO Center= -1.8D-01, -5.7D-02, -1.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 20.611963 5 C s 271 -18.574515 10 C s
242 16.468012 9 C s 213 -12.071144 8 C s
155 -11.547136 6 C s 273 -11.073304 10 C py
127 10.943052 5 C px 184 10.866212 7 C s
10 8.916419 1 C s 14 5.926375 1 C s
Vector 247 Occ=0.000000D+00 E= 1.560776D+00
MO Center= 1.5D-01, 6.9D-01, 8.3D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.838349 5 C s 271 -9.587619 10 C s
188 9.482327 7 C s 272 8.855151 10 C px
304 -7.922097 11 C s 39 6.486492 2 C s
10 -6.368923 1 C s 14 -6.022192 1 C s
128 -6.004817 5 C py 184 -5.484705 7 C s
Vector 248 Occ=0.000000D+00 E= 1.565855D+00
MO Center= -1.3D+00, 3.8D-01, 2.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.715988 1 C s 43 -10.541974 2 C s
155 10.362381 6 C s 217 9.953033 8 C s
272 8.252797 10 C px 128 -7.813135 5 C py
159 -6.427110 6 C s 160 -5.804480 6 C px
127 -4.274805 5 C px 131 4.137964 5 C px
Vector 249 Occ=0.000000D+00 E= 1.587340D+00
MO Center= 4.0D-01, -4.0D-01, 1.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 15.725389 9 C s 217 15.347422 8 C s
213 -11.456997 8 C s 273 10.908713 10 C py
159 -10.653871 6 C s 160 -9.627857 6 C px
184 8.684173 7 C s 14 -7.868108 1 C s
128 6.966541 5 C py 127 -6.738722 5 C px
Vector 250 Occ=0.000000D+00 E= 1.605950D+00
MO Center= -9.9D-01, 4.7D-02, 6.9D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 14.075071 10 C px 128 -12.249482 5 C py
126 11.506317 5 C s 39 -8.106382 2 C s
242 -8.128787 9 C s 273 -7.876138 10 C py
14 -7.617645 1 C s 271 -7.293167 10 C s
243 6.523658 9 C px 217 -6.251920 8 C s
Vector 251 Occ=0.000000D+00 E= 1.632947D+00
MO Center= -4.8D-01, -4.4D-01, -1.7D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 18.160123 6 C s 126 -14.532742 5 C s
184 -12.950961 7 C s 242 -12.637488 9 C s
213 10.884418 8 C s 271 8.411012 10 C s
127 -8.092030 5 C px 10 7.927643 1 C s
97 -7.496372 4 O s 272 6.359971 10 C px
Vector 252 Occ=0.000000D+00 E= 1.646080D+00
MO Center= 2.9D-01, -8.7D-01, -1.1D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.362064 1 C s 271 -4.817955 10 C s
300 4.632363 11 C s 97 -3.229917 4 O s
184 -3.201648 7 C s 329 3.184632 12 O s
101 -3.022745 4 O s 40 2.929769 2 C px
302 2.683845 11 C py 14 -2.463411 1 C s
Vector 253 Occ=0.000000D+00 E= 1.657040D+00
MO Center= 9.7D-01, -9.2D-01, -5.5D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 10.368575 10 C px 242 -9.027831 9 C s
271 8.773489 10 C s 128 -8.560287 5 C py
243 7.504399 9 C px 155 7.332531 6 C s
126 -6.066913 5 C s 300 -5.463024 11 C s
157 -5.365951 6 C py 97 -5.025015 4 O s
Vector 254 Occ=0.000000D+00 E= 1.676028D+00
MO Center= 5.0D-01, 4.0D-01, 1.6D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.007180 5 C s 271 -10.900591 10 C s
272 7.139191 10 C px 128 -5.411649 5 C py
302 4.890658 11 C py 10 -3.676190 1 C s
184 3.560683 7 C s 39 3.487728 2 C s
329 3.111313 12 O s 101 -2.789566 4 O s
Vector 255 Occ=0.000000D+00 E= 1.691671D+00
MO Center= 9.1D-01, 5.4D-01, 2.6D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
273 7.510554 10 C py 14 -5.157652 1 C s
128 5.147400 5 C py 43 5.075150 2 C s
127 -4.908591 5 C px 271 4.647922 10 C s
126 -4.464707 5 C s 156 4.437794 6 C px
300 4.229322 11 C s 185 2.928013 7 C px
Vector 256 Occ=0.000000D+00 E= 1.711330D+00
MO Center= -1.1D+00, 4.2D-01, -6.6D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.275645 2 C s 101 -6.833883 4 O s
126 6.731890 5 C s 10 -6.020826 1 C s
35 -4.879098 2 C s 6 4.787824 1 C s
304 -4.802873 11 C s 188 4.603275 7 C s
14 3.847353 1 C s 58 -3.796074 2 C dzz
Vector 257 Occ=0.000000D+00 E= 1.731581D+00
MO Center= -6.6D-01, 1.9D-01, 2.0D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 11.611158 5 C s 271 -8.646226 10 C s
217 6.752681 8 C s 184 6.630275 7 C s
155 -6.202097 6 C s 160 -6.073975 6 C px
242 5.434275 9 C s 39 5.045331 2 C s
188 4.600021 7 C s 127 4.414389 5 C px
Vector 258 Occ=0.000000D+00 E= 1.770316D+00
MO Center= 7.0D-01, 6.0D-01, 2.2D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 -5.718548 5 C px 39 5.619313 2 C s
273 4.764129 10 C py 101 -4.562333 4 O s
97 -4.154570 4 O s 14 -3.511830 1 C s
155 3.490867 6 C s 43 3.402964 2 C s
300 2.918686 11 C s 439 2.795209 20 H s
Vector 259 Occ=0.000000D+00 E= 1.785291D+00
MO Center= -6.3D-01, -2.0D-01, -8.2D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 4.148789 10 C s 43 -2.965787 2 C s
155 2.691718 6 C s 128 2.292248 5 C py
10 2.190762 1 C s 101 -2.051879 4 O s
169 -2.022844 6 C dxx 14 1.945643 1 C s
213 1.844786 8 C s 304 -1.721922 11 C s
Vector 260 Occ=0.000000D+00 E= 1.830524D+00
MO Center= -1.0D+00, 7.3D-01, -3.2D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 5.746118 9 C s 272 -5.054687 10 C px
128 3.950461 5 C py 271 -3.475945 10 C s
126 2.962240 5 C s 243 -2.837285 9 C px
39 -2.748392 2 C s 14 2.387568 1 C s
301 2.397287 11 C px 6 -2.346090 1 C s
Vector 261 Occ=0.000000D+00 E= 1.855800D+00
MO Center= -2.8D-01, -1.0D+00, -8.3D-03, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.090315 5 C s 155 -4.662015 6 C s
128 4.555453 5 C py 217 3.959658 8 C s
39 3.263435 2 C s 157 3.199813 6 C py
159 -2.927064 6 C s 300 2.834360 11 C s
362 -2.767156 13 O s 14 -2.746196 1 C s
Vector 262 Occ=0.000000D+00 E= 1.890739D+00
MO Center= -6.0D-01, -3.1D-01, -2.5D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.314156 4 O s 217 5.261246 8 C s
126 -4.461810 5 C s 160 -3.911089 6 C px
450 -3.788049 21 H s 188 3.672914 7 C s
271 3.578370 10 C s 362 3.497201 13 O s
300 -3.286373 11 C s 43 -3.120340 2 C s
Vector 263 Occ=0.000000D+00 E= 1.927414D+00
MO Center= 1.5D+00, 1.9D-01, 2.5D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 7.227929 10 C px 128 -6.209290 5 C py
126 6.035824 5 C s 273 -4.677603 10 C py
185 -4.276934 7 C px 271 -4.265849 10 C s
242 -4.196092 9 C s 156 -4.097078 6 C px
213 4.001643 8 C s 243 3.951608 9 C px
Vector 264 Occ=0.000000D+00 E= 1.956659D+00
MO Center= 7.4D-01, -3.8D-01, -6.5D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 5.624561 9 C s 215 3.503410 8 C py
273 -3.356971 10 C py 185 -3.169450 7 C px
228 3.009290 8 C dxy 213 -2.906830 8 C s
155 -2.783142 6 C s 244 2.545347 9 C py
317 -2.434795 11 C dyy 314 -2.376254 11 C dxx
Vector 265 Occ=0.000000D+00 E= 1.983077D+00
MO Center= 1.2D+00, -6.0D-01, 1.1D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 8.146261 9 C s 213 -5.685410 8 C s
271 -5.476143 10 C s 257 5.406131 9 C dxy
286 4.114099 10 C dxy 273 -3.487237 10 C py
228 3.253484 8 C dxy 244 3.108151 9 C py
126 3.086474 5 C s 256 2.690540 9 C dxx
Vector 266 Occ=0.000000D+00 E= 2.026411D+00
MO Center= 1.5D+00, 1.4D+00, 4.5D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 13.109902 7 C s 155 -10.354638 6 C s
213 -9.969256 8 C s 242 7.973770 9 C s
199 -5.988676 7 C dxy 127 5.208345 5 C px
170 -5.107276 6 C dxy 214 5.109083 8 C px
156 -4.742390 6 C px 272 -4.665562 10 C px
Vector 267 Occ=0.000000D+00 E= 2.040739D+00
MO Center= 1.8D+00, -1.7D-01, 1.3D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 4.816581 8 C s 213 3.397201 8 C s
286 3.294933 10 C dxy 256 -2.760215 9 C dxx
159 -2.690355 6 C s 257 2.339275 9 C dxy
230 2.252148 8 C dyy 155 -2.231111 6 C s
160 -2.118901 6 C px 244 -2.127220 9 C py
Vector 268 Occ=0.000000D+00 E= 2.043439D+00
MO Center= -1.2D+00, 8.7D-01, -2.3D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.705582 6 C s 128 -5.172416 5 C py
242 -4.936554 9 C s 213 4.462263 8 C s
272 3.905014 10 C px 126 -3.626918 5 C s
157 -3.329854 6 C py 184 -3.311028 7 C s
304 -3.023971 11 C s 217 -2.760545 8 C s
Vector 269 Occ=0.000000D+00 E= 2.076011D+00
MO Center= -1.0D+00, -2.0D-01, -2.2D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 1.993664 10 C dxx 271 1.907047 10 C s
213 1.779450 8 C s 143 -1.649888 5 C dyy
362 -1.553147 13 O s 242 -1.511931 9 C s
101 1.404182 4 O s 217 -1.389832 8 C s
128 1.382866 5 C py 316 1.379114 11 C dxz
Vector 270 Occ=0.000000D+00 E= 2.092944D+00
MO Center= 3.7D-01, -5.9D-01, 1.6D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 8.362377 6 C s 213 7.399352 8 C s
184 -7.290619 7 C s 242 -6.977185 9 C s
300 6.074666 11 C s 127 -5.147824 5 C px
288 4.522186 10 C dyy 238 -4.488894 9 C s
285 4.451113 10 C dxx 272 4.365366 10 C px
Vector 271 Occ=0.000000D+00 E= 2.125378D+00
MO Center= -1.1D+00, 2.0D-01, -3.2D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.123934 8 C s 97 4.913450 4 O s
160 -4.096077 6 C px 101 3.619627 4 O s
159 -3.355004 6 C s 10 -3.280851 1 C s
188 2.687192 7 C s 54 2.662721 2 C dxy
99 2.378451 4 O py 126 2.343350 5 C s
Vector 272 Occ=0.000000D+00 E= 2.164460D+00
MO Center= -3.0D-01, -6.0D-01, 1.5D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
273 4.788006 10 C py 271 4.656869 10 C s
128 4.556615 5 C py 288 4.104568 10 C dyy
439 4.101983 20 H s 127 -3.844380 5 C px
259 -3.820309 9 C dyy 126 -3.464489 5 C s
227 3.210386 8 C dxx 140 -2.994146 5 C dxx
Vector 273 Occ=0.000000D+00 E= 2.203104D+00
MO Center= 2.7D-01, -1.8D+00, -1.3D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 3.310028 11 C s 273 3.006696 10 C py
97 2.984142 4 O s 127 -2.388583 5 C px
131 -2.380976 5 C px 140 -2.207006 5 C dxx
172 2.160943 6 C dyy 288 2.117380 10 C dyy
40 -2.091694 2 C px 122 -2.076477 5 C s
Vector 274 Occ=0.000000D+00 E= 2.209738D+00
MO Center= 3.9D-01, 3.8D-01, 2.9D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 5.646769 6 C s 180 -5.544253 7 C s
409 -5.389613 17 H s 169 5.340208 6 C dxx
201 -5.072023 7 C dyy 419 4.884688 18 H s
172 4.704215 6 C dyy 97 4.590919 4 O s
257 -4.038912 9 C dxy 126 4.011285 5 C s
Vector 275 Occ=0.000000D+00 E= 2.272233D+00
MO Center= 8.0D-01, 3.7D-01, 3.3D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 10.183361 8 C dxx 429 -9.075244 19 H s
209 7.530563 8 C s 439 6.603269 20 H s
259 -6.211685 9 C dyy 201 -5.509771 7 C dyy
238 -5.522786 9 C s 419 4.984844 18 H s
180 -4.925431 7 C s 213 -4.695008 8 C s
Vector 276 Occ=0.000000D+00 E= 2.292786D+00
MO Center= 4.9D-03, 3.5D-02, 2.1D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
419 -6.968648 18 H s 201 6.712723 7 C dyy
227 -6.265428 8 C dxx 180 5.742900 7 C s
429 5.383892 19 H s 43 5.314036 2 C s
209 -4.907339 8 C s 199 4.648243 7 C dxy
14 -4.412436 1 C s 151 -4.390506 6 C s
Vector 277 Occ=0.000000D+00 E= 2.379318D+00
MO Center= 5.0D-01, -2.7D-01, 2.5D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 10.861942 6 C dxy 419 -9.898121 18 H s
184 -9.450487 7 C s 199 9.404325 7 C dxy
409 8.923823 17 H s 227 -8.446462 8 C dxx
429 8.226389 19 H s 201 7.735338 7 C dyy
213 7.269403 8 C s 257 -7.026753 9 C dxy
Vector 278 Occ=0.000000D+00 E= 2.398578D+00
MO Center= -3.8D-01, -1.3D+00, 9.1D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 11.494185 13 O s 449 -6.111115 21 H s
97 -4.959552 4 O s 360 4.726636 13 O py
242 4.602607 9 C s 213 -3.681591 8 C s
271 3.597803 10 C s 439 3.533416 20 H s
227 3.215690 8 C dxx 429 -3.171152 19 H s
Vector 279 Occ=0.000000D+00 E= 2.455618D+00
MO Center= -4.3D-01, -2.9D-01, 1.6D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.213608 5 C s 213 -7.257919 8 C s
184 7.190751 7 C s 170 -6.469324 6 C dxy
199 -5.532015 7 C dxy 419 5.289307 18 H s
257 5.115312 9 C dxy 155 -5.073126 6 C s
429 -4.896754 19 H s 409 -4.825414 17 H s
Vector 280 Occ=0.000000D+00 E= 2.478194D+00
MO Center= -1.3D-01, -8.9D-01, 1.3D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 5.909036 9 C dxy 286 5.840366 10 C dxy
358 4.607796 13 O s 242 3.693047 9 C s
439 3.568075 20 H s 14 3.334818 1 C s
126 -3.300542 5 C s 301 2.661723 11 C px
97 2.628183 4 O s 98 2.570128 4 O px
Vector 281 Occ=0.000000D+00 E= 2.506782D+00
MO Center= -1.1D+00, 4.0D-01, -5.6D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.296602 4 O s 155 -8.827419 6 C s
358 7.382161 13 O s 127 6.459593 5 C px
170 -5.294543 6 C dxy 184 5.123446 7 C s
409 -5.121737 17 H s 242 5.057984 9 C s
273 -4.663227 10 C py 140 -4.313042 5 C dxx
Vector 282 Occ=0.000000D+00 E= 2.586815D+00
MO Center= -6.1D-01, 3.3D-01, -6.9D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.355151 3 O s 329 5.403320 12 O s
242 4.511312 9 C s 213 -3.847400 8 C s
217 -3.722690 8 C s 227 3.486419 8 C dxx
184 3.368496 7 C s 238 -3.154011 9 C s
155 -3.092721 6 C s 429 -3.101609 19 H s
Vector 283 Occ=0.000000D+00 E= 2.617823D+00
MO Center= 6.8D-02, -9.8D-01, -5.0D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 8.847461 12 O s 68 -6.855304 3 O s
43 -4.897674 2 C s 126 4.440553 5 C s
14 4.024465 1 C s 213 -3.956418 8 C s
227 3.719660 8 C dxx 302 3.720682 11 C py
439 3.605246 20 H s 257 3.395527 9 C dxy
Vector 284 Occ=0.000000D+00 E= 2.635082D+00
MO Center= -1.3D+00, 6.1D-01, -1.9D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.285296 3 O s 155 3.285414 6 C s
14 3.130533 1 C s 358 -3.140870 13 O s
170 2.913893 6 C dxy 272 2.837688 10 C px
242 -2.822644 9 C s 141 2.808192 5 C dxy
140 2.518523 5 C dxx 409 2.479519 17 H s
Vector 285 Occ=0.000000D+00 E= 2.664936D+00
MO Center= 5.7D-01, -9.4D-01, -1.5D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 6.047318 12 O s 126 4.199016 5 C s
314 -3.467462 11 C dxx 140 -3.158086 5 C dxx
217 3.092614 8 C s 296 -2.931316 11 C s
331 2.753754 12 O py 159 -2.419058 6 C s
242 -2.365883 9 C s 301 -2.354756 11 C px
Vector 286 Occ=0.000000D+00 E= 2.684385D+00
MO Center= 1.4D+00, -2.5D-01, 1.3D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 -2.556809 12 O s 217 -2.518016 8 C s
14 2.450831 1 C s 314 2.278085 11 C dxx
126 -2.204436 5 C s 286 2.043826 10 C dxy
44 1.823425 2 C px 257 1.736732 9 C dxy
302 -1.694714 11 C py 429 -1.692216 19 H s
Vector 287 Occ=0.000000D+00 E= 2.710125D+00
MO Center= -4.4D-01, -1.1D+00, 7.1D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
450 4.202852 21 H s 304 4.152402 11 C s
315 -4.141205 11 C dxy 362 -3.729424 13 O s
188 -3.344818 7 C s 449 -2.791749 21 H s
68 2.456941 3 O s 285 -2.158579 10 C dxx
141 2.116222 5 C dxy 217 -2.017071 8 C s
Vector 288 Occ=0.000000D+00 E= 2.778031D+00
MO Center= -2.4D+00, 2.3D-01, 1.2D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 2.992522 8 C s 358 -2.844325 13 O s
304 -2.762330 11 C s 379 -2.753049 14 H s
188 2.635492 7 C s 362 2.548280 13 O s
131 2.369075 5 C px 130 -2.082956 5 C s
389 1.952047 15 H s 160 -1.934913 6 C px
Vector 289 Occ=0.000000D+00 E= 2.825428D+00
MO Center= 1.8D+00, 1.0D+00, 3.4D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 1.980371 8 C s 159 -1.301067 6 C s
160 -1.301356 6 C px 183 -1.161750 7 C pz
39 -1.090223 2 C s 179 0.867231 7 C pz
241 0.863225 9 C pz 161 -0.823542 6 C py
131 0.816397 5 C px 189 -0.808473 7 C px
Vector 290 Occ=0.000000D+00 E= 2.835335D+00
MO Center= -3.7D-01, 6.5D-01, -8.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.096147 8 C s 159 -4.272470 6 C s
14 3.759642 1 C s 160 -3.395239 6 C px
131 3.222510 5 C px 97 -3.001915 4 O s
43 -2.688306 2 C s 399 -2.529314 16 H s
189 -2.481122 7 C px 190 2.292309 7 C py
Vector 291 Occ=0.000000D+00 E= 2.844874D+00
MO Center= -1.2D-01, 8.0D-01, 1.2D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.443550 8 C s 159 -4.469544 6 C s
43 -3.717047 2 C s 160 -3.307604 6 C px
189 -2.768931 7 C px 399 -2.631237 16 H s
190 2.421039 7 C py 14 2.404891 1 C s
161 -2.019126 6 C py 213 1.985493 8 C s
Vector 292 Occ=0.000000D+00 E= 2.864353D+00
MO Center= 4.0D-01, -4.1D-01, 1.9D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 3.772407 8 C s 43 -3.414179 2 C s
14 3.248027 1 C s 358 2.795966 13 O s
450 -2.389350 21 H s 155 2.279614 6 C s
188 2.206417 7 C s 429 2.117290 19 H s
304 -2.030495 11 C s 273 -1.933481 10 C py
Vector 293 Occ=0.000000D+00 E= 2.871218D+00
MO Center= 1.7D+00, 8.9D-01, 2.7D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 4.553018 8 C s 188 4.460682 7 C s
97 -3.623553 4 O s 271 3.390433 10 C s
429 3.145137 19 H s 304 -3.099454 11 C s
127 -2.888526 5 C px 419 2.636012 18 H s
409 2.476877 17 H s 160 -2.305697 6 C px
Vector 294 Occ=0.000000D+00 E= 2.898678D+00
MO Center= -1.9D-01, -6.7D-01, 1.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
450 2.961263 21 H s 39 -2.291442 2 C s
101 2.172591 4 O s 14 -2.062918 1 C s
358 -2.027917 13 O s 217 -1.952662 8 C s
126 -1.917565 5 C s 188 -1.836051 7 C s
399 -1.608065 16 H s 317 1.376358 11 C dyy
Vector 295 Occ=0.000000D+00 E= 2.912873D+00
MO Center= -1.0D+00, 5.6D-01, -2.1D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
450 2.234023 21 H s 188 -1.894175 7 C s
217 -1.682141 8 C s 271 -1.563097 10 C s
304 1.537149 11 C s 43 1.521368 2 C s
97 1.509737 4 O s 126 1.491748 5 C s
160 1.469059 6 C px 103 1.301048 4 O py
Vector 296 Occ=0.000000D+00 E= 2.930165D+00
MO Center= 2.1D-01, -4.3D-01, -3.7D-03, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 5.158705 8 C s 160 -3.255948 6 C px
188 2.757486 7 C s 155 2.700030 6 C s
14 2.440536 1 C s 159 -2.448414 6 C s
101 2.425900 4 O s 131 2.314425 5 C px
39 -2.120755 2 C s 130 -2.096971 5 C s
Vector 297 Occ=0.000000D+00 E= 2.975184D+00
MO Center= -1.2D+00, 3.3D-01, -1.3D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.541403 1 C s 43 -5.408128 2 C s
97 -2.910008 4 O s 39 2.560868 2 C s
44 2.303705 2 C px 68 -2.179399 3 O s
389 2.016451 15 H s 399 1.975100 16 H s
6 -1.775436 1 C s 188 -1.545276 7 C s
Vector 298 Occ=0.000000D+00 E= 2.989213D+00
MO Center= -4.4D-01, 3.0D-01, 7.0D-03, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.128539 2 C s 14 -6.444399 1 C s
131 2.466063 5 C px 68 2.196302 3 O s
184 -2.195280 7 C s 419 -2.150025 18 H s
188 1.854828 7 C s 130 -1.706695 5 C s
6 1.564004 1 C s 213 1.498523 8 C s
Vector 299 Occ=0.000000D+00 E= 3.001474D+00
MO Center= 1.5D+00, 5.8D-01, 2.8D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 5.165205 10 C s 126 -4.283794 5 C s
273 3.250193 10 C py 127 -3.098900 5 C px
429 -2.870558 19 H s 419 2.746797 18 H s
409 2.718129 17 H s 439 -2.496261 20 H s
156 2.348692 6 C px 244 -2.302819 9 C py
Vector 300 Occ=0.000000D+00 E= 3.065997D+00
MO Center= 1.4D+00, 7.2D-01, 2.9D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.716191 6 C s 242 3.557361 9 C s
244 2.799300 9 C py 409 2.787630 17 H s
97 2.686869 4 O s 184 -2.618392 7 C s
273 -2.272427 10 C py 157 -2.223828 6 C py
271 -2.034650 10 C s 419 -1.912965 18 H s
Vector 301 Occ=0.000000D+00 E= 3.087138D+00
MO Center= -2.8D-01, 6.2D-01, 7.7D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.271779 5 C s 217 5.214367 8 C s
97 4.771822 4 O s 155 -4.776086 6 C s
68 -3.942299 3 O s 184 3.653886 7 C s
188 3.215617 7 C s 160 -3.142906 6 C px
10 -3.050602 1 C s 101 -2.915944 4 O s
Vector 302 Occ=0.000000D+00 E= 3.092012D+00
MO Center= 1.0D+00, 4.3D-01, 2.6D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 4.976991 9 C s 213 -3.634483 8 C s
439 3.508413 20 H s 155 3.365689 6 C s
217 -3.102839 8 C s 244 2.841572 9 C py
409 2.609010 17 H s 429 -2.531113 19 H s
214 2.462392 8 C px 157 -2.387877 6 C py
Vector 303 Occ=0.000000D+00 E= 3.130421D+00
MO Center= -1.1D+00, 9.6D-01, -2.1D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.101768 3 O s 72 -3.439933 3 O s
10 -2.937514 1 C s 43 2.709634 2 C s
379 2.710527 14 H s 389 2.673551 15 H s
39 2.057073 2 C s 217 1.945289 8 C s
242 1.503204 9 C s 184 1.473185 7 C s
Vector 304 Occ=0.000000D+00 E= 3.138362D+00
MO Center= 1.5D-02, 7.3D-01, 6.8D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.552441 4 O s 39 -2.254235 2 C s
68 1.827427 3 O s 131 -1.710547 5 C px
155 -1.683623 6 C s 43 -1.668231 2 C s
379 1.550375 14 H s 72 -1.340739 3 O s
101 1.285184 4 O s 127 1.191718 5 C px
Vector 305 Occ=0.000000D+00 E= 3.156202D+00
MO Center= -2.7D+00, 6.1D-01, -5.6D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
389 2.548458 15 H s 155 1.679921 6 C s
213 1.583512 8 C s 27 -1.088968 1 C dyy
39 -1.076443 2 C s 379 -1.047905 14 H s
10 -1.001724 1 C s 128 -0.997229 5 C py
242 -0.967842 9 C s 272 0.938275 10 C px
Vector 306 Occ=0.000000D+00 E= 3.163059D+00
MO Center= 3.9D-01, 3.8D-01, 2.1D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.542153 5 C s 97 6.031527 4 O s
242 5.521523 9 C s 155 -5.232528 6 C s
213 -4.607073 8 C s 271 -3.825909 10 C s
184 3.765986 7 C s 127 2.648021 5 C px
68 -2.544581 3 O s 157 2.432796 6 C py
Vector 307 Occ=0.000000D+00 E= 3.175208D+00
MO Center= 1.3D+00, 5.8D-01, 2.6D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.259165 5 C s 68 -1.575913 3 O s
43 -1.538082 2 C s 273 -1.253464 10 C py
131 -1.190648 5 C px 242 1.109112 9 C s
213 -1.094969 8 C s 155 -1.059127 6 C s
101 -1.045067 4 O s 127 1.025666 5 C px
Vector 308 Occ=0.000000D+00 E= 3.185327D+00
MO Center= -4.5D-01, 7.3D-01, 6.3D-03, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.930896 2 C s 68 3.634301 3 O s
10 3.420257 1 C s 39 2.532459 2 C s
127 2.347509 5 C px 379 -2.191085 14 H s
358 2.153034 13 O s 40 2.003834 2 C px
217 -2.005776 8 C s 97 1.938673 4 O s
Vector 309 Occ=0.000000D+00 E= 3.218161D+00
MO Center= 5.2D-01, -1.5D+00, -1.2D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 7.371926 12 O s 358 -4.551391 13 O s
272 2.578646 10 C px 362 2.361479 13 O s
126 2.246427 5 C s 333 -2.234827 12 O s
97 -2.199660 4 O s 305 2.173055 11 C px
348 -2.111452 12 O dzz 213 -1.984950 8 C s
Vector 310 Occ=0.000000D+00 E= 3.233706D+00
MO Center= -1.9D+00, 6.4D-01, -1.8D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.773771 3 O s 126 -3.306164 5 C s
329 -2.630989 12 O s 217 -2.373295 8 C s
10 -1.987842 1 C s 399 1.948960 16 H s
213 -1.758107 8 C s 159 1.504266 6 C s
39 -1.447676 2 C s 160 1.446143 6 C px
Vector 311 Occ=0.000000D+00 E= 3.251360D+00
MO Center= -5.9D-02, 4.8D-01, 2.9D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.555732 5 C s 97 5.309411 4 O s
127 4.199759 5 C px 184 3.514228 7 C s
271 -3.424967 10 C s 155 -3.292610 6 C s
68 3.044898 3 O s 101 -2.913915 4 O s
156 -2.451777 6 C px 409 -2.400757 17 H s
Vector 312 Occ=0.000000D+00 E= 3.284199D+00
MO Center= 1.2D+00, 6.1D-01, 2.2D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.842897 4 O s 127 2.605993 5 C px
213 -2.481485 8 C s 155 -2.159979 6 C s
271 -2.074122 10 C s 43 2.039907 2 C s
40 1.743197 2 C px 10 1.660849 1 C s
329 1.487851 12 O s 39 1.442782 2 C s
Vector 313 Occ=0.000000D+00 E= 3.287566D+00
MO Center= -1.5D-02, -7.0D-01, 1.4D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 4.116293 12 O s 213 3.865660 8 C s
358 3.291858 13 O s 155 3.145197 6 C s
242 -3.120078 9 C s 184 -3.076120 7 C s
140 2.678029 5 C dxx 304 2.630473 11 C s
439 -2.377696 20 H s 429 2.348767 19 H s
Vector 314 Occ=0.000000D+00 E= 3.298522D+00
MO Center= 5.6D-01, -1.7D-02, 1.3D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.655866 6 C s 126 1.900345 5 C s
329 -1.536904 12 O s 101 -1.345257 4 O s
358 1.329109 13 O s 419 -1.300462 18 H s
14 1.228864 1 C s 286 -1.219858 10 C dxy
300 -1.223865 11 C s 242 -1.129493 9 C s
Vector 315 Occ=0.000000D+00 E= 3.315644D+00
MO Center= 1.2D+00, 5.2D-01, 1.6D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.371937 6 C s 184 -3.686285 7 C s
68 -3.234713 3 O s 358 2.486907 13 O s
43 -2.452736 2 C s 300 -2.440922 11 C s
14 2.285770 1 C s 97 -1.992065 4 O s
429 1.916779 19 H s 271 1.853055 10 C s
Vector 316 Occ=0.000000D+00 E= 3.330097D+00
MO Center= 1.0D+00, -1.3D-01, 1.8D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.682217 5 C s 273 -3.186376 10 C py
43 -2.994359 2 C s 128 -2.560691 5 C py
131 -2.481379 5 C px 217 -2.431830 8 C s
300 -2.321753 11 C s 39 -2.284578 2 C s
155 2.216060 6 C s 159 1.900873 6 C s
Vector 317 Occ=0.000000D+00 E= 3.340981D+00
MO Center= 6.9D-01, -2.0D-01, 1.2D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.041647 5 C s 217 2.957098 8 C s
213 -2.920353 8 C s 14 -2.152291 1 C s
329 1.989029 12 O s 272 1.868054 10 C px
188 1.664793 7 C s 184 -1.606055 7 C s
419 1.567586 18 H s 160 -1.470032 6 C px
Vector 318 Occ=0.000000D+00 E= 3.346408D+00
MO Center= 1.2D-01, 2.2D-01, 3.6D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.164605 5 C s 273 -3.259413 10 C py
272 2.695428 10 C px 128 -2.316183 5 C py
127 1.753994 5 C px 188 1.671391 7 C s
358 -1.657842 13 O s 184 -1.624121 7 C s
301 -1.600742 11 C px 300 -1.517528 11 C s
Vector 319 Occ=0.000000D+00 E= 3.362545D+00
MO Center= 4.9D-01, 2.8D-01, 1.0D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.531214 9 C s 271 -3.378609 10 C s
126 -2.911461 5 C s 243 -2.795832 9 C px
184 2.769211 7 C s 272 -2.770843 10 C px
217 -2.576206 8 C s 429 -2.532209 19 H s
214 2.163084 8 C px 157 -1.612297 6 C py
Vector 320 Occ=0.000000D+00 E= 3.376629D+00
MO Center= 4.1D-01, -5.7D-01, 4.1D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.853005 5 C s 213 -3.192109 8 C s
272 2.566499 10 C px 157 2.066355 6 C py
409 -1.853119 17 H s 39 -1.738501 2 C s
329 -1.744180 12 O s 242 -1.690191 9 C s
419 1.624101 18 H s 68 1.583832 3 O s
Vector 321 Occ=0.000000D+00 E= 3.406731D+00
MO Center= 1.2D+00, 3.0D-01, 2.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.424736 6 C s 242 -6.309973 9 C s
271 -5.347749 10 C s 128 -4.268975 5 C py
213 3.671825 8 C s 272 3.656520 10 C px
157 -3.119180 6 C py 358 -2.475631 13 O s
126 -2.406228 5 C s 419 -2.200910 18 H s
Vector 322 Occ=0.000000D+00 E= 3.410164D+00
MO Center= 5.4D-01, 6.3D-01, 2.0D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.154802 5 C s 155 -3.886374 6 C s
304 3.357748 11 C s 184 2.955860 7 C s
271 -2.965373 10 C s 127 2.899964 5 C px
190 2.345700 7 C py 273 -2.072771 10 C py
159 -1.978994 6 C s 188 -1.960405 7 C s
Vector 323 Occ=0.000000D+00 E= 3.427517D+00
MO Center= 6.3D-01, 3.4D-01, 1.5D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 4.382266 13 O s 329 -3.507765 12 O s
155 2.962643 6 C s 244 2.835894 9 C py
242 2.241780 9 C s 131 -2.220282 5 C px
243 -2.133699 9 C px 214 2.060063 8 C px
218 2.032417 8 C px 157 -1.991685 6 C py
Vector 324 Occ=0.000000D+00 E= 3.437724D+00
MO Center= 9.8D-01, 6.6D-01, 2.5D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 5.064845 10 C s 273 2.873306 10 C py
127 -2.172824 5 C px 217 1.854921 8 C s
126 -1.842257 5 C s 128 1.738345 5 C py
419 1.620694 18 H s 101 -1.595645 4 O s
161 -1.582320 6 C py 440 -1.586478 20 H s
Vector 325 Occ=0.000000D+00 E= 3.451784D+00
MO Center= 3.5D-01, -7.5D-02, 1.1D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.683049 7 C s 126 6.174323 5 C s
213 -6.121491 8 C s 300 4.169985 11 C s
159 -3.641321 6 C s 217 3.521626 8 C s
409 -3.493254 17 H s 358 3.405920 13 O s
140 -2.801830 5 C dxx 271 -2.746190 10 C s
Vector 326 Occ=0.000000D+00 E= 3.466142D+00
MO Center= 6.6D-01, -5.2D-02, 1.1D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -3.004368 9 C s 10 2.962614 1 C s
127 2.304997 5 C px 126 2.277340 5 C s
156 -2.198375 6 C px 213 2.072527 8 C s
271 -1.984179 10 C s 272 1.913234 10 C px
97 1.804187 4 O s 40 1.718684 2 C px
Vector 327 Occ=0.000000D+00 E= 3.468520D+00
MO Center= 9.3D-01, 1.8D-01, 1.4D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.277565 7 C s 68 2.387766 3 O s
213 -2.381815 8 C s 217 2.240106 8 C s
409 -2.226963 17 H s 300 1.914668 11 C s
160 -1.867690 6 C px 156 -1.829618 6 C px
186 -1.815846 7 C py 273 1.740346 10 C py
Vector 328 Occ=0.000000D+00 E= 3.485466D+00
MO Center= -2.3D+00, 8.5D-01, -8.8D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.938688 1 C s 126 -4.647871 5 C s
11 3.562195 1 C px 39 -3.535080 2 C s
68 3.056629 3 O s 40 2.844188 2 C px
271 2.497839 10 C s 156 2.342677 6 C px
7 1.847294 1 C px 35 -1.817660 2 C s
Vector 329 Occ=0.000000D+00 E= 3.502602D+00
MO Center= 2.6D-01, 5.8D-01, 1.3D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.146291 5 C s 242 -4.720607 9 C s
213 4.139604 8 C s 68 -3.029692 3 O s
272 2.524710 10 C px 227 -2.241594 8 C dxx
301 -2.084706 11 C px 419 -2.092772 18 H s
439 -1.959268 20 H s 315 -1.946049 11 C dxy
Vector 330 Occ=0.000000D+00 E= 3.506378D+00
MO Center= 3.6D-01, 7.0D-01, 1.6D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.457798 1 C s 155 3.334529 6 C s
39 -2.894443 2 C s 14 2.144255 1 C s
271 -1.912876 10 C s 128 -1.806121 5 C py
11 1.790669 1 C px 126 -1.729808 5 C s
156 -1.582669 6 C px 242 1.442882 9 C s
Vector 331 Occ=0.000000D+00 E= 3.538244D+00
MO Center= -6.1D-01, 4.1D-01, -1.2D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
273 3.311785 10 C py 358 2.843315 13 O s
127 -2.411675 5 C px 217 -2.127167 8 C s
155 -2.069430 6 C s 300 2.077345 11 C s
131 -1.920696 5 C px 160 1.748676 6 C px
159 1.609977 6 C s 213 1.586789 8 C s
Vector 332 Occ=0.000000D+00 E= 3.548249D+00
MO Center= 1.8D-01, 1.2D-01, 1.1D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.652803 7 C s 242 7.844739 9 C s
155 -7.381644 6 C s 213 -6.591965 8 C s
271 -4.922804 10 C s 304 4.887453 11 C s
300 4.463245 11 C s 272 -3.856883 10 C px
214 3.273529 8 C px 188 -3.232278 7 C s
Vector 333 Occ=0.000000D+00 E= 3.565060D+00
MO Center= -4.2D-01, 7.1D-01, 1.1D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 3.941335 10 C px 126 3.594140 5 C s
300 3.258670 11 C s 127 -3.147046 5 C px
217 3.031587 8 C s 101 -2.392983 4 O s
128 -2.212158 5 C py 155 2.177402 6 C s
242 -1.986490 9 C s 159 -1.792549 6 C s
Vector 334 Occ=0.000000D+00 E= 3.567033D+00
MO Center= 9.2D-01, 3.7D-01, 2.0D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.039101 4 O s 300 -3.842803 11 C s
184 -3.507913 7 C s 127 3.463424 5 C px
273 -3.449389 10 C py 14 3.257249 1 C s
10 2.365229 1 C s 272 -2.346544 10 C px
101 2.179299 4 O s 186 2.179087 7 C py
Vector 335 Occ=0.000000D+00 E= 3.586097D+00
MO Center= -3.6D-01, 4.8D-01, 2.5D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.861640 4 O s 68 -2.017322 3 O s
213 2.008360 8 C s 217 1.679230 8 C s
42 -1.652995 2 C pz 39 -1.613368 2 C s
273 1.537521 10 C py 300 1.540350 11 C s
379 -1.529100 14 H s 131 1.457349 5 C px
Vector 336 Occ=0.000000D+00 E= 3.592012D+00
MO Center= 1.1D+00, 7.1D-01, 2.2D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.678592 3 O s 97 -2.499903 4 O s
155 2.442433 6 C s 184 -2.338916 7 C s
242 -1.875379 9 C s 101 -1.647028 4 O s
126 1.623769 5 C s 272 1.566898 10 C px
301 -1.533431 11 C px 42 1.429903 2 C pz
Vector 337 Occ=0.000000D+00 E= 3.598601D+00
MO Center= -1.0D+00, 4.4D-01, 4.9D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 2.315741 8 C s 379 2.124972 14 H s
9 -1.778871 1 C pz 126 -1.760778 5 C s
271 -1.751442 10 C s 14 1.607740 1 C s
43 -1.520274 2 C s 184 -1.383744 7 C s
244 -1.387916 9 C py 273 1.336857 10 C py
Vector 338 Occ=0.000000D+00 E= 3.612226D+00
MO Center= -3.9D-01, 4.1D-01, 9.8D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 4.489664 11 C s 271 -3.664402 10 C s
273 2.781562 10 C py 126 -2.256908 5 C s
43 1.670164 2 C s 170 1.609648 6 C dxy
14 -1.576573 1 C s 302 1.573871 11 C py
450 1.513797 21 H s 128 -1.484709 5 C py
Vector 339 Occ=0.000000D+00 E= 3.619622D+00
MO Center= -6.5D-01, 1.5D-01, 3.6D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.962810 5 C s 300 -3.649202 11 C s
273 -3.184558 10 C py 184 2.472596 7 C s
379 -2.205088 14 H s 43 -2.134445 2 C s
409 -2.074086 17 H s 14 1.872224 1 C s
329 1.744547 12 O s 301 -1.705307 11 C px
Vector 340 Occ=0.000000D+00 E= 3.634323D+00
MO Center= -1.6D+00, 5.3D-01, -1.7D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -4.367208 5 C s 97 4.230731 4 O s
399 3.009071 16 H s 213 2.890082 8 C s
272 -2.852167 10 C px 184 -2.340796 7 C s
358 1.943984 13 O s 8 -1.778208 1 C py
68 1.715509 3 O s 12 -1.697969 1 C py
Vector 341 Occ=0.000000D+00 E= 3.638554D+00
MO Center= 5.2D-01, 1.3D-01, 1.0D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 5.248450 9 C s 155 -4.769317 6 C s
300 -4.567523 11 C s 272 -3.709333 10 C px
273 -3.504279 10 C py 126 3.374402 5 C s
358 2.878263 13 O s 128 2.475898 5 C py
243 -2.315517 9 C px 302 -2.294533 11 C py
Vector 342 Occ=0.000000D+00 E= 3.650030D+00
MO Center= 4.5D-01, 4.0D-01, 1.2D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.583820 4 O s 126 3.469932 5 C s
358 -2.668715 13 O s 409 -2.467328 17 H s
151 2.429575 6 C s 155 -2.384138 6 C s
329 2.248000 12 O s 14 -2.222239 1 C s
419 2.011193 18 H s 172 1.938552 6 C dyy
Vector 343 Occ=0.000000D+00 E= 3.666594D+00
MO Center= -3.6D-01, 4.7D-01, 1.3D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 5.132606 8 C s 160 -3.560019 6 C px
126 3.340027 5 C s 213 3.116071 8 C s
170 -3.066498 6 C dxy 188 3.039748 7 C s
159 -3.007795 6 C s 184 -2.956284 7 C s
140 -2.356025 5 C dxx 190 2.357653 7 C py
Vector 344 Occ=0.000000D+00 E= 3.694682D+00
MO Center= 7.4D-01, 2.1D-01, 1.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 3.875576 10 C s 155 -2.663415 6 C s
68 -2.629600 3 O s 128 2.430486 5 C py
304 -1.993286 11 C s 217 -1.850080 8 C s
159 1.815174 6 C s 184 1.635469 7 C s
302 -1.634673 11 C py 244 1.620598 9 C py
Vector 345 Occ=0.000000D+00 E= 3.723518D+00
MO Center= 7.1D-01, -1.6D-01, 1.4D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -6.601633 7 C s 155 6.031453 6 C s
213 5.427367 8 C s 242 -4.153510 9 C s
273 3.896652 10 C py 126 -3.515358 5 C s
127 -3.372409 5 C px 217 3.184264 8 C s
271 3.124874 10 C s 244 -2.839818 9 C py
Vector 346 Occ=0.000000D+00 E= 3.728226D+00
MO Center= 7.3D-01, 5.2D-01, 2.3D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 10.696153 9 C s 126 10.504809 5 C s
184 10.279908 7 C s 213 -10.330218 8 C s
271 -9.181684 10 C s 155 -8.950571 6 C s
273 -6.724464 10 C py 127 4.979193 5 C px
186 -4.521933 7 C py 214 4.487006 8 C px
Vector 347 Occ=0.000000D+00 E= 3.766371D+00
MO Center= 7.5D-01, 8.1D-02, 1.6D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.646437 9 C s 271 -5.801052 10 C s
213 -3.542391 8 C s 272 -3.205189 10 C px
39 3.055843 2 C s 329 -2.745336 12 O s
300 2.659065 11 C s 199 2.541129 7 C dxy
358 2.355686 13 O s 409 -2.291579 17 H s
Vector 348 Occ=0.000000D+00 E= 3.777821D+00
MO Center= -2.6D-01, 6.7D-01, 6.5D-04, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.076573 2 C s 188 3.460045 7 C s
155 -2.982680 6 C s 217 2.537769 8 C s
160 -2.421820 6 C px 126 2.321071 5 C s
43 2.230141 2 C s 157 2.199563 6 C py
14 -2.171825 1 C s 127 2.115025 5 C px
Vector 349 Occ=0.000000D+00 E= 3.804416D+00
MO Center= 9.2D-01, 4.1D-01, 2.6D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.272707 4 O s 217 3.144480 8 C s
429 3.108453 19 H s 227 -2.974023 8 C dxx
242 2.762212 9 C s 439 -2.652713 20 H s
213 -2.406508 8 C s 300 -2.417874 11 C s
419 -2.343702 18 H s 358 2.323808 13 O s
Vector 350 Occ=0.000000D+00 E= 3.810131D+00
MO Center= -8.2D-01, 3.8D-01, 3.8D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.860641 6 C s 213 4.401926 8 C s
126 -4.236740 5 C s 242 -3.218470 9 C s
97 3.183202 4 O s 184 -2.971609 7 C s
14 -2.794329 1 C s 286 2.567230 10 C dxy
199 -2.533485 7 C dxy 304 2.512719 11 C s
Vector 351 Occ=0.000000D+00 E= 3.823386D+00
MO Center= -1.2D+00, 2.2D-02, -3.6D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 3.076639 8 C s 271 2.885209 10 C s
329 2.741443 12 O s 97 -2.574832 4 O s
300 -2.379735 11 C s 272 2.332267 10 C px
242 -2.291711 9 C s 155 2.237743 6 C s
14 2.125960 1 C s 302 2.084360 11 C py
Vector 352 Occ=0.000000D+00 E= 3.828916D+00
MO Center= 5.3D-01, 5.8D-01, 2.3D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 5.959685 5 C px 273 -5.181422 10 C py
271 -4.864144 10 C s 213 -4.571280 8 C s
300 -3.986119 11 C s 242 3.857470 9 C s
101 3.694726 4 O s 184 3.595608 7 C s
217 2.978577 8 C s 97 2.709398 4 O s
Vector 353 Occ=0.000000D+00 E= 3.846072D+00
MO Center= -1.4D-01, 4.6D-01, 5.6D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 12.538756 9 C s 184 12.304056 7 C s
213 -12.139375 8 C s 271 -12.160904 10 C s
155 -11.130437 6 C s 126 9.126758 5 C s
214 5.723272 8 C px 244 5.181845 9 C py
217 -4.651487 8 C s 127 4.599503 5 C px
Vector 354 Occ=0.000000D+00 E= 3.856450D+00
MO Center= 6.0D-01, 1.8D-01, 1.8D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
429 -4.885440 19 H s 227 4.462271 8 C dxx
199 -4.258726 7 C dxy 122 3.955459 5 C s
257 3.854950 9 C dxy 143 3.599993 5 C dyy
419 3.501916 18 H s 39 -3.159704 2 C s
286 3.126144 10 C dxy 439 3.007211 20 H s
Vector 355 Occ=0.000000D+00 E= 3.912834D+00
MO Center= -2.1D+00, 6.6D-01, -1.7D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.740650 5 C s 271 -5.941850 10 C s
97 -4.246405 4 O s 272 3.629649 10 C px
184 3.154153 7 C s 213 -3.069539 8 C s
155 -2.972012 6 C s 128 -2.439051 5 C py
358 -2.350768 13 O s 188 2.220340 7 C s
Vector 356 Occ=0.000000D+00 E= 3.940205D+00
MO Center= 2.9D-01, -1.1D-01, 2.1D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -15.418399 10 C s 126 14.146456 5 C s
155 -9.143573 6 C s 213 -8.890790 8 C s
184 8.567238 7 C s 242 7.997238 9 C s
273 -6.854198 10 C py 127 6.479109 5 C px
170 4.576104 6 C dxy 257 -4.567599 9 C dxy
Vector 357 Occ=0.000000D+00 E= 3.947888D+00
MO Center= -5.1D-01, -4.6D-01, 2.7D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.714158 5 C s 155 -6.494933 6 C s
271 -5.617392 10 C s 184 4.471783 7 C s
257 -3.550351 9 C dxy 213 -2.985807 8 C s
227 -2.715737 8 C dxx 43 -2.580376 2 C s
122 -2.580700 5 C s 429 2.587342 19 H s
Vector 358 Occ=0.000000D+00 E= 3.967354D+00
MO Center= 2.4D+00, 1.1D+00, 3.3D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 3.984529 10 C s 126 -3.285259 5 C s
155 2.261834 6 C s 242 -2.115727 9 C s
184 -1.827642 7 C s 213 1.800614 8 C s
257 1.288025 9 C dxy 199 -1.040902 7 C dxy
214 -1.040312 8 C px 157 -1.026079 6 C py
Vector 359 Occ=0.000000D+00 E= 3.978655D+00
MO Center= -2.2D+00, 3.4D-01, 1.0D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.258893 5 C s 271 -3.088004 10 C s
97 -2.257178 4 O s 242 1.974291 9 C s
14 1.884459 1 C s 243 -1.600839 9 C px
184 1.498393 7 C s 155 -1.484459 6 C s
213 -1.325615 8 C s 43 -1.203520 2 C s
Vector 360 Occ=0.000000D+00 E= 4.004127D+00
MO Center= 2.1D+00, 9.8D-01, 3.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 1.715085 9 C s 271 -1.386827 10 C s
272 -1.096562 10 C px 315 1.074779 11 C dxy
126 1.052497 5 C s 155 -0.935512 6 C s
184 0.870258 7 C s 301 0.806315 11 C px
285 0.762633 10 C dxx 362 0.755937 13 O s
Vector 361 Occ=0.000000D+00 E= 4.007707D+00
MO Center= 1.0D-01, -1.2D+00, -3.2D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.283429 9 C s 272 -4.325678 10 C px
155 -3.244127 6 C s 213 -3.236489 8 C s
271 -2.991813 10 C s 184 2.961063 7 C s
301 2.551749 11 C px 243 -2.410014 9 C px
329 -2.313856 12 O s 128 2.251842 5 C py
Vector 362 Occ=0.000000D+00 E= 4.018152D+00
MO Center= 7.4D-01, 9.8D-01, 3.4D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 1.281391 9 C s 272 -1.188699 10 C px
43 0.980863 2 C s 243 -0.951863 9 C px
273 0.953520 10 C py 128 0.934383 5 C py
271 -0.840159 10 C s 450 0.818272 21 H s
141 0.809214 5 C dxy 11 -0.793959 1 C px
Vector 363 Occ=0.000000D+00 E= 4.030310D+00
MO Center= -1.6D+00, 7.1D-01, -1.3D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.705743 5 C s 271 -3.426588 10 C s
14 -2.939727 1 C s 273 -2.225883 10 C py
184 1.983060 7 C s 155 -1.806786 6 C s
128 -1.783992 5 C py 11 1.727961 1 C px
242 1.731844 9 C s 127 1.692402 5 C px
Vector 364 Occ=0.000000D+00 E= 4.043933D+00
MO Center= 1.7D+00, 8.6D-01, 2.8D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.176567 1 C s 43 -1.560184 2 C s
217 1.387997 8 C s 242 -1.213097 9 C s
131 1.078265 5 C px 184 -1.062254 7 C s
160 -1.045477 6 C px 213 1.023601 8 C s
155 0.928410 6 C s 271 0.838528 10 C s
Vector 365 Occ=0.000000D+00 E= 4.052231D+00
MO Center= 4.1D-01, 1.9D-01, 1.6D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 4.414458 11 C s 273 4.376458 10 C py
126 -3.919144 5 C s 14 -3.586178 1 C s
128 3.377938 5 C py 43 3.245982 2 C s
170 -3.239137 6 C dxy 141 3.208717 5 C dxy
285 -2.555918 10 C dxx 127 -2.541265 5 C px
Vector 366 Occ=0.000000D+00 E= 4.095924D+00
MO Center= 9.3D-01, 1.4D-01, 1.6D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 9.395413 10 C s 242 -7.003367 9 C s
126 -6.936388 5 C s 213 6.419744 8 C s
227 -5.547716 8 C dxx 429 5.341134 19 H s
257 -3.531679 9 C dxy 209 -3.313757 8 C s
439 -3.329618 20 H s 259 2.906784 9 C dyy
Vector 367 Occ=0.000000D+00 E= 4.118823D+00
MO Center= -8.6D-01, 9.1D-01, 2.8D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.187635 7 C s 271 -4.835909 10 C s
419 4.109927 18 H s 14 3.778026 1 C s
213 -3.535047 8 C s 242 3.360984 9 C s
201 -3.239003 7 C dyy 97 -3.220560 4 O s
199 -3.160361 7 C dxy 180 -3.132030 7 C s
Vector 368 Occ=0.000000D+00 E= 4.125089D+00
MO Center= -2.8D+00, 6.8D-01, -1.8D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.883685 5 C s 242 -2.136023 9 C s
419 -2.146464 18 H s 450 -2.120797 21 H s
272 2.109522 10 C px 199 2.089207 7 C dxy
128 -1.980909 5 C py 273 -1.956637 10 C py
184 -1.751900 7 C s 97 1.733517 4 O s
Vector 369 Occ=0.000000D+00 E= 4.138073D+00
MO Center= -1.6D+00, 7.9D-01, -1.5D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -9.145546 10 C s 126 8.588369 5 C s
184 6.955535 7 C s 155 -6.263762 6 C s
213 -6.066736 8 C s 242 4.992886 9 C s
14 -2.864280 1 C s 188 2.808058 7 C s
127 2.759604 5 C px 419 2.655727 18 H s
Vector 370 Occ=0.000000D+00 E= 4.149732D+00
MO Center= 1.4D+00, 3.9D-01, 2.3D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.931091 7 C s 126 5.132180 5 C s
213 -4.672403 8 C s 257 -4.058407 9 C dxy
439 -3.684203 20 H s 180 -3.268167 7 C s
141 3.171137 5 C dxy 419 3.180616 18 H s
271 -3.123956 10 C s 286 -2.993812 10 C dxy
Vector 371 Occ=0.000000D+00 E= 4.155385D+00
MO Center= -2.4D+00, 4.7D-01, 1.6D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.269842 4 O s 242 -3.777156 9 C s
184 -3.192694 7 C s 155 2.441221 6 C s
419 -2.413950 18 H s 199 2.344263 7 C dxy
271 2.345246 10 C s 213 2.208804 8 C s
170 2.048364 6 C dxy 201 1.981248 7 C dyy
Vector 372 Occ=0.000000D+00 E= 4.172200D+00
MO Center= 1.7D+00, 8.0D-01, 3.3D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 5.270140 9 C s 409 5.026524 17 H s
213 -4.877518 8 C s 155 4.510879 6 C s
439 4.182988 20 H s 170 3.337236 6 C dxy
259 -3.275561 9 C dyy 209 3.092699 8 C s
127 -2.992449 5 C px 172 -2.922830 6 C dyy
Vector 373 Occ=0.000000D+00 E= 4.195227D+00
MO Center= 5.9D-01, 3.0D-01, 2.8D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 9.253562 6 C s 184 -7.970755 7 C s
213 6.905449 8 C s 242 -4.429240 9 C s
300 4.085376 11 C s 288 3.560115 10 C dyy
286 3.176118 10 C dxy 126 -2.968175 5 C s
214 -2.950714 8 C px 128 -2.796344 5 C py
Vector 374 Occ=0.000000D+00 E= 4.230125D+00
MO Center= 8.9D-01, 6.6D-01, 3.2D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 10.269772 6 C s 242 -9.498127 9 C s
184 -8.990023 7 C s 213 8.610726 8 C s
126 -6.617003 5 C s 151 -4.835662 6 C s
271 4.629613 10 C s 238 4.448993 9 C s
180 4.181930 7 C s 169 -3.717271 6 C dxx
Vector 375 Occ=0.000000D+00 E= 4.260589D+00
MO Center= 8.9D-02, -2.4D-01, 2.2D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 4.636701 8 C s 184 -3.961551 7 C s
217 -3.448922 8 C s 170 -3.402796 6 C dxy
199 -3.246671 7 C dxy 68 -2.962269 3 O s
159 2.773729 6 C s 271 -2.677172 10 C s
450 2.372607 21 H s 230 -2.200640 8 C dyy
Vector 376 Occ=0.000000D+00 E= 4.269814D+00
MO Center= 1.7D+00, 9.3D-01, 3.3D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.172432 5 C s 244 2.984369 9 C py
213 -2.928414 8 C s 184 -2.476098 7 C s
257 -2.424508 9 C dxy 215 2.191269 8 C py
273 -2.123839 10 C py 156 2.062105 6 C px
155 -2.005738 6 C s 170 -1.917674 6 C dxy
Vector 377 Occ=0.000000D+00 E= 4.274390D+00
MO Center= -1.9D+00, 5.1D-02, 2.4D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 2.783678 10 C s 242 -2.399549 9 C s
39 2.048256 2 C s 409 1.941095 17 H s
10 -1.762444 1 C s 68 -1.717084 3 O s
302 1.715454 11 C py 272 1.682849 10 C px
329 1.674205 12 O s 217 -1.615944 8 C s
Vector 378 Occ=0.000000D+00 E= 4.301629D+00
MO Center= 1.2D+00, 3.5D-01, 2.6D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 4.315560 10 C s 156 3.976882 6 C px
126 -3.590211 5 C s 185 3.513769 7 C px
155 3.290664 6 C s 217 2.806553 8 C s
184 -2.738572 7 C s 128 2.674684 5 C py
122 2.632838 5 C s 329 -2.503354 12 O s
Vector 379 Occ=0.000000D+00 E= 4.339753D+00
MO Center= 1.5D+00, 6.3D-01, 3.0D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 4.900113 8 C py 126 4.273639 5 C s
185 -4.029251 7 C px 243 3.937044 9 C px
300 -3.926503 11 C s 140 3.880119 5 C dxx
159 3.663468 6 C s 288 -3.595270 10 C dyy
217 -3.497239 8 C s 304 -3.483801 11 C s
Vector 380 Occ=0.000000D+00 E= 4.404131D+00
MO Center= 6.0D-01, -1.3D-02, 3.4D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 5.668832 5 C py 156 4.914719 6 C px
215 -4.751568 8 C py 185 4.610773 7 C px
213 4.499856 8 C s 242 -4.136203 9 C s
244 -3.862820 9 C py 272 -3.806804 10 C px
273 3.767923 10 C py 243 -3.365958 9 C px
Vector 381 Occ=0.000000D+00 E= 4.410950D+00
MO Center= -2.4D-01, -4.5D-01, 3.6D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 4.681097 10 C px 128 -3.687004 5 C py
185 -3.425294 7 C px 215 3.237634 8 C py
243 3.247567 9 C px 156 -3.134081 6 C px
409 -2.594339 17 H s 180 -2.246242 7 C s
126 -2.100945 5 C s 140 -2.043419 5 C dxx
Vector 382 Occ=0.000000D+00 E= 4.444569D+00
MO Center= 1.4D+00, 4.0D-01, 3.0D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.165661 5 C s 217 -5.998772 8 C s
429 -5.972247 19 H s 128 -5.922429 5 C py
272 5.562219 10 C px 227 5.416019 8 C dxx
439 4.480603 20 H s 159 4.380685 6 C s
257 3.784649 9 C dxy 243 3.425562 9 C px
Vector 383 Occ=0.000000D+00 E= 4.576647D+00
MO Center= 1.2D+00, -3.0D-01, 1.6D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
439 4.948800 20 H s 170 4.785587 6 C dxy
199 3.943633 7 C dxy 300 3.547908 11 C s
184 3.190966 7 C s 259 -2.989303 9 C dyy
419 -2.962517 18 H s 409 2.659494 17 H s
217 -2.620310 8 C s 242 -2.351655 9 C s
Vector 384 Occ=0.000000D+00 E= 4.628801D+00
MO Center= 1.4D+00, 4.9D-01, 3.0D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.809208 5 C s 271 -10.052201 10 C s
242 8.381853 9 C s 213 -7.652872 8 C s
143 -7.507493 5 C dyy 286 -7.197911 10 C dxy
155 -6.954324 6 C s 151 6.599442 6 C s
209 6.335056 8 C s 122 -6.113367 5 C s
Vector 385 Occ=0.000000D+00 E= 4.689902D+00
MO Center= -3.0D+00, 7.6D-01, -1.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.566115 1 C s 43 -4.719414 2 C s
39 2.071756 2 C s 6 1.865859 1 C s
44 1.716220 2 C px 36 1.622704 2 C px
10 -1.578529 1 C s 7 1.542941 1 C px
24 1.461192 1 C dxx 53 -1.434585 2 C dxx
Vector 386 Occ=0.000000D+00 E= 4.729671D+00
MO Center= 2.3D+00, 8.2D-01, 3.1D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -4.487685 10 C s 184 4.355358 7 C s
242 3.879448 9 C s 155 -2.903281 6 C s
286 -2.880293 10 C dxy 217 2.619372 8 C s
131 2.510662 5 C px 126 2.469045 5 C s
429 -2.425481 19 H s 300 -2.060020 11 C s
Vector 387 Occ=0.000000D+00 E= 4.788019D+00
MO Center= 1.2D+00, 7.2D-01, 3.6D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.448467 6 C s 242 -3.564346 9 C s
170 -3.213646 6 C dxy 409 -3.094060 17 H s
257 2.599139 9 C dxy 272 2.040707 10 C px
127 -1.952473 5 C px 439 1.948772 20 H s
126 1.763878 5 C s 160 -1.736143 6 C px
Vector 388 Occ=0.000000D+00 E= 4.997033D+00
MO Center= 1.4D+00, 1.6D-01, 2.4D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.219875 5 C s 101 -1.918735 4 O s
271 1.902051 10 C s 14 -1.876695 1 C s
122 -1.730374 5 C s 304 1.726172 11 C s
300 1.699287 11 C s 429 1.664536 19 H s
239 -1.651409 9 C px 277 1.643611 10 C py
Vector 389 Occ=0.000000D+00 E= 5.045765D+00
MO Center= -3.2D+00, 4.9D-01, -1.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 1.155881 5 C py 8 -0.956004 1 C py
272 -0.960027 10 C px 271 0.954056 10 C s
9 -0.858999 1 C pz 393 -0.858034 15 H py
389 -0.835366 15 H s 384 -0.751205 14 H pz
155 -0.733751 6 C s 390 0.683374 15 H s
Vector 390 Occ=0.000000D+00 E= 5.079544D+00
MO Center= -9.1D-01, -2.1D+00, 1.2D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
357 1.426374 13 O pz 353 -1.145640 13 O pz
217 1.059632 8 C s 361 -1.054496 13 O pz
126 -0.819635 5 C s 188 0.749813 7 C s
304 -0.690137 11 C s 14 -0.674972 1 C s
365 0.641270 13 O pz 273 0.615989 10 C py
Vector 391 Occ=0.000000D+00 E= 5.107720D+00
MO Center= -3.2D-01, 5.3D-01, -7.0D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.729244 2 C s 14 -1.547740 1 C s
286 -1.278959 10 C dxy 124 1.067605 5 C py
126 1.065602 5 C s 182 1.035514 7 C py
184 0.988722 7 C s 180 -0.925898 7 C s
228 -0.904670 8 C dxy 201 -0.889843 7 C dyy
Vector 392 Occ=0.000000D+00 E= 5.117995D+00
MO Center= -1.2D+00, 1.0D+00, -3.5D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.983653 1 C s 43 -1.958493 2 C s
126 -1.469720 5 C s 188 -1.244452 7 C s
131 -1.221011 5 C px 160 1.036844 6 C px
44 1.025150 2 C px 124 0.992686 5 C py
39 0.980739 2 C s 153 0.864469 6 C py
Vector 393 Occ=0.000000D+00 E= 5.121731D+00
MO Center= 2.7D-01, -1.6D+00, -3.4D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.589994 5 C s 217 1.569038 8 C s
304 -1.454696 11 C s 188 1.419782 7 C s
248 -1.288458 9 C py 160 -1.269074 6 C px
131 1.203078 5 C px 14 1.187103 1 C s
328 -1.189412 12 O pz 324 0.955862 12 O pz
Vector 394 Occ=0.000000D+00 E= 5.132389D+00
MO Center= 1.8D+00, 3.4D-01, 2.0D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 1.878654 6 C px 300 1.604791 11 C s
248 1.565154 9 C py 217 -1.540771 8 C s
188 -1.516653 7 C s 151 -1.475776 6 C s
155 1.402378 6 C s 180 1.354779 7 C s
304 1.301804 11 C s 126 -1.282547 5 C s
Vector 395 Occ=0.000000D+00 E= 5.143382D+00
MO Center= -1.0D+00, 1.2D+00, -5.9D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.033386 4 O s 127 0.982997 5 C px
156 -0.908921 6 C px 209 -0.900112 8 C s
66 0.880024 3 O py 67 0.876899 3 O pz
184 0.863396 7 C s 155 -0.840745 6 C s
101 0.836011 4 O s 141 -0.817944 5 C dxy
Vector 396 Occ=0.000000D+00 E= 5.242622D+00
MO Center= 1.4D+00, 8.0D-01, 3.6D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 4.758219 8 C dxx 201 -4.039555 7 C dyy
257 3.726706 9 C dxy 429 -3.603607 19 H s
419 3.539839 18 H s 273 3.247256 10 C py
180 -2.830032 7 C s 209 2.816816 8 C s
170 -2.747979 6 C dxy 199 -2.591370 7 C dxy
Vector 397 Occ=0.000000D+00 E= 5.256749D+00
MO Center= 5.4D-01, 6.2D-01, 3.4D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 4.041777 5 C py 272 -3.901088 10 C px
199 3.317467 7 C dxy 155 -3.192101 6 C s
227 -3.024250 8 C dxx 170 2.553464 6 C dxy
101 2.514737 4 O s 429 2.511474 19 H s
188 2.318087 7 C s 259 2.251636 9 C dyy
Vector 398 Occ=0.000000D+00 E= 5.339991D+00
MO Center= -4.3D-01, 8.3D-01, -4.5D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.461301 1 C s 217 3.072443 8 C s
43 -2.796223 2 C s 101 2.793028 4 O s
40 -2.386043 2 C px 159 -2.246656 6 C s
39 -1.974507 2 C s 44 1.980432 2 C px
141 1.800138 5 C dxy 228 1.651130 8 C dxy
Vector 399 Occ=0.000000D+00 E= 5.370928D+00
MO Center= -2.1D-01, 4.7D-01, -2.9D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 -3.411425 5 C py 14 3.387052 1 C s
43 -2.788276 2 C s 272 2.749115 10 C px
155 2.172945 6 C s 44 1.866686 2 C px
141 -1.764091 5 C dxy 157 -1.715550 6 C py
271 -1.718475 10 C s 228 -1.680423 8 C dxy
Vector 400 Occ=0.000000D+00 E= 5.431547D+00
MO Center= 8.2D-01, -1.7D+00, -1.9D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 3.599081 10 C dxy 273 -2.844468 10 C py
141 -2.704122 5 C dxy 124 -2.151492 5 C py
302 -1.873491 11 C py 358 -1.775894 13 O s
288 -1.674775 10 C dyy 127 1.545631 5 C px
301 -1.531848 11 C px 128 -1.515491 5 C py
Vector 401 Occ=0.000000D+00 E= 5.640953D+00
MO Center= -1.3D+00, 5.3D-01, 1.7D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
273 3.383805 10 C py 271 3.018539 10 C s
217 2.557474 8 C s 140 -2.489176 5 C dxx
127 -2.370964 5 C px 170 -2.369113 6 C dxy
300 2.275289 11 C s 39 2.226459 2 C s
128 2.235853 5 C py 43 -1.950952 2 C s
Vector 402 Occ=0.000000D+00 E= 5.774067D+00
MO Center= -6.5D-01, -2.0D+00, 1.3D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 3.553909 10 C s 126 -2.989117 5 C s
272 -2.341593 10 C px 285 -2.285725 10 C dxx
300 -1.906044 11 C s 362 1.840564 13 O s
329 -1.739553 12 O s 128 1.711837 5 C py
302 -1.663384 11 C py 143 1.635203 5 C dyy
Vector 403 Occ=0.000000D+00 E= 5.953531D+00
MO Center= -9.8D-01, 3.9D-01, 2.8D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.677067 6 C s 271 4.496660 10 C s
127 -4.190823 5 C px 242 -3.771799 9 C s
184 -3.071911 7 C s 126 -2.953852 5 C s
272 2.873250 10 C px 273 2.387316 10 C py
170 -2.249074 6 C dxy 213 2.064640 8 C s
Vector 404 Occ=0.000000D+00 E= 6.132937D+00
MO Center= -3.1D-01, -2.1D+00, 1.7D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 3.460829 10 C dxy 155 2.619110 6 C s
242 -2.030953 9 C s 257 1.934451 9 C dxy
143 1.874113 5 C dyy 298 -1.740519 11 C py
128 -1.631646 5 C py 126 -1.595179 5 C s
184 -1.578498 7 C s 272 1.490407 10 C px
Vector 405 Occ=0.000000D+00 E= 6.327593D+00
MO Center= -1.6D+00, 1.5D+00, -8.5D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 2.325021 2 C s 155 -2.307506 6 C s
39 -1.983582 2 C s 38 -1.958045 2 C pz
37 1.883980 2 C py 67 -1.562537 3 O pz
66 1.546690 3 O py 126 1.491691 5 C s
184 1.416554 7 C s 57 -1.393339 2 C dyz
Vector 406 Occ=0.000000D+00 E= 6.469789D+00
MO Center= 4.6D-01, -2.6D+00, -2.5D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 2.712750 9 C s 315 2.479923 11 C dxy
297 -2.180662 11 C px 285 1.919596 10 C dxx
298 1.843414 11 C py 317 -1.827828 11 C dyy
238 -1.600777 9 C s 296 -1.604810 11 C s
327 1.572755 12 O py 213 -1.484808 8 C s
Vector 407 Occ=0.000000D+00 E= 6.823758D+00
MO Center= 6.1D-01, -2.7D+00, -3.6D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 -1.279559 12 O dxz 126 1.270340 5 C s
341 -1.004815 12 O dyz 368 -0.773564 13 O dxz
272 0.733351 10 C px 273 -0.718966 10 C py
345 0.640053 12 O dxz 155 -0.565768 6 C s
347 0.511181 12 O dyz 301 -0.438567 11 C px
Vector 408 Occ=0.000000D+00 E= 6.836769D+00
MO Center= -1.5D+00, 1.6D+00, -1.0D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 -1.326348 6 C px 77 1.304557 3 O dxy
78 1.130269 3 O dxz 97 1.048428 4 O s
128 -0.939775 5 C py 184 0.776961 7 C s
83 -0.693215 3 O dxy 185 -0.654705 7 C px
143 -0.631562 5 C dyy 84 -0.605507 3 O dxz
Vector 409 Occ=0.000000D+00 E= 6.901701D+00
MO Center= -1.5D+00, 1.7D+00, -1.1D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 1.400723 5 C px 101 1.285710 4 O s
97 1.185168 4 O s 155 -1.078891 6 C s
273 -1.029536 10 C py 39 -1.001927 2 C s
80 0.915214 3 O dyz 184 0.891160 7 C s
271 -0.875489 10 C s 76 -0.833185 3 O dxx
Vector 410 Occ=0.000000D+00 E= 6.915168D+00
MO Center= -5.5D-01, -2.3D+00, 1.1D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
370 1.533049 13 O dyz 217 1.272943 8 C s
272 -1.241111 10 C px 97 1.161286 4 O s
128 1.150652 5 C py 155 -1.142463 6 C s
242 0.984555 9 C s 376 -0.936764 13 O dyz
160 -0.764855 6 C px 159 -0.688036 6 C s
Vector 411 Occ=0.000000D+00 E= 6.947677D+00
MO Center= 8.7D-01, -2.7D+00, -4.6D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.517124 5 C s 301 -1.284396 11 C px
273 -1.241678 10 C py 358 -1.210011 13 O s
338 1.101537 12 O dxy 315 1.059547 11 C dxy
127 1.011129 5 C px 329 0.998965 12 O s
362 -0.947497 13 O s 271 -0.844333 10 C s
Vector 412 Occ=0.000000D+00 E= 7.019370D+00
MO Center= -1.3D+00, 6.1D-01, -4.6D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 1.768796 5 C py 155 -1.486560 6 C s
272 -1.384678 10 C px 271 1.298691 10 C s
141 -1.012342 5 C dxy 242 0.935733 9 C s
170 -0.832380 6 C dxy 107 0.800905 4 O dxz
273 0.767085 10 C py 79 0.650915 3 O dyy
Vector 413 Occ=0.000000D+00 E= 7.027313D+00
MO Center= -6.6D-01, -1.7D+00, -1.1D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 1.336452 13 O dxz 155 1.132348 6 C s
374 -0.951485 13 O dxz 170 0.836356 6 C dxy
271 -0.803646 10 C s 128 -0.761059 5 C py
43 0.658196 2 C s 286 -0.625618 10 C dxy
339 -0.605683 12 O dxz 316 -0.546795 11 C dxz
Vector 414 Occ=0.000000D+00 E= 7.070356D+00
MO Center= -1.2D+00, 4.9D-01, 7.2D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.777409 4 O s 217 1.482987 8 C s
109 1.318760 4 O dyz 155 -1.321640 6 C s
122 -1.144320 5 C s 126 1.126979 5 C s
115 -0.996474 4 O dyz 140 -0.991391 5 C dxx
160 -0.852358 6 C px 143 -0.841012 5 C dyy
Vector 415 Occ=0.000000D+00 E= 7.122419D+00
MO Center= -6.9D-02, -1.5D+00, -2.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 1.062115 11 C dxy 126 0.866226 5 C s
341 -0.861903 12 O dyz 286 0.776645 10 C dxy
347 0.693951 12 O dyz 339 0.655923 12 O dxz
170 -0.647210 6 C dxy 43 -0.610948 2 C s
128 -0.564120 5 C py 345 -0.528724 12 O dxz
Vector 416 Occ=0.000000D+00 E= 7.132354D+00
MO Center= -5.7D-01, -6.9D-01, -2.5D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 1.206401 10 C dxy 170 -1.041734 6 C dxy
257 0.857377 9 C dxy 341 0.821112 12 O dyz
143 0.751775 5 C dyy 199 -0.680274 7 C dxy
107 0.652724 4 O dxz 409 -0.626411 17 H s
347 -0.616345 12 O dyz 140 -0.580893 5 C dxx
Vector 417 Occ=0.000000D+00 E= 7.198163D+00
MO Center= -1.1D+00, 6.1D-02, 1.7D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 1.265444 5 C dxy 286 1.233098 10 C dxy
107 -1.141889 4 O dxz 106 -1.017977 4 O dxy
113 0.983310 4 O dxz 257 0.944451 9 C dxy
97 0.914946 4 O s 112 0.902364 4 O dxy
155 0.820310 6 C s 315 0.814440 11 C dxy
Vector 418 Occ=0.000000D+00 E= 7.281023D+00
MO Center= -4.1D-01, -2.0D+00, -1.0D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 4.616906 13 O s 329 -3.024192 12 O s
301 2.991192 11 C px 272 -2.149569 10 C px
126 -2.094831 5 C s 333 -1.556596 12 O s
68 1.512568 3 O s 302 -1.485525 11 C py
362 1.417953 13 O s 242 1.404871 9 C s
Vector 419 Occ=0.000000D+00 E= 7.295655D+00
MO Center= -1.4D+00, 1.0D+00, -7.7D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.426855 3 O s 39 2.018132 2 C s
42 1.965048 2 C pz 101 -1.933012 4 O s
41 -1.871316 2 C py 56 -1.447662 2 C dyy
58 -1.351287 2 C dzz 300 1.309198 11 C s
69 -1.239123 3 O px 71 1.193649 3 O pz
Vector 420 Occ=0.000000D+00 E= 7.330139D+00
MO Center= 1.4D-01, -1.6D+00, -4.8D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.641587 3 O s 329 2.367678 12 O s
317 -2.182246 11 C dyy 286 1.952467 10 C dxy
97 1.765796 4 O s 242 1.632099 9 C s
271 -1.400234 10 C s 155 -1.299097 6 C s
330 -1.273930 12 O px 257 1.222144 9 C dxy
Vector 421 Occ=0.000000D+00 E= 7.367379D+00
MO Center= -7.4D-01, -1.0D-01, -5.7D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.030101 3 O s 97 2.756880 4 O s
53 -1.924487 2 C dxx 10 -1.683769 1 C s
358 1.654088 13 O s 39 1.324110 2 C s
35 -1.305574 2 C s 86 -1.148037 3 O dyz
71 1.131626 3 O pz 70 -1.104121 3 O py
Vector 422 Occ=0.000000D+00 E= 7.391271D+00
MO Center= -9.9D-02, -2.0D+00, -2.2D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 4.406519 13 O s 329 3.873502 12 O s
314 -2.546164 11 C dxx 126 2.421453 5 C s
68 -2.044307 3 O s 242 2.009570 9 C s
296 -1.919788 11 C s 317 -1.778255 11 C dyy
331 1.727973 12 O py 273 -1.680955 10 C py
Vector 423 Occ=0.000000D+00 E= 7.468974D+00
MO Center= -1.0D+00, -5.0D-01, 1.6D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.053206 5 C s 14 -2.039715 1 C s
97 1.976662 4 O s 271 -1.854945 10 C s
155 -1.733934 6 C s 43 1.678497 2 C s
329 1.663279 12 O s 213 -1.563783 8 C s
304 1.497910 11 C s 314 -1.336682 11 C dxx
Vector 424 Occ=0.000000D+00 E= 7.494045D+00
MO Center= -9.3D-01, -9.6D-01, 1.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 2.145996 12 O s 217 1.982774 8 C s
300 1.829167 11 C s 159 -1.783593 6 C s
141 1.753697 5 C dxy 43 -1.704439 2 C s
126 1.639699 5 C s 14 1.563151 1 C s
304 1.465584 11 C s 314 -1.461605 11 C dxx
Vector 425 Occ=0.000000D+00 E= 7.581994D+00
MO Center= -1.0D+00, -5.8D-01, 2.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.942217 4 O s 155 -2.538440 6 C s
127 2.470913 5 C px 98 2.335239 4 O px
122 -1.986546 5 C s 242 1.593075 9 C s
271 -1.566455 10 C s 272 -1.431728 10 C px
140 -1.285322 5 C dxx 143 -1.259733 5 C dyy
Vector 426 Occ=0.000000D+00 E= 7.651645D+00
MO Center= -9.0D-01, -1.2D+00, 2.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
273 -2.382153 10 C py 97 2.250082 4 O s
127 2.070081 5 C px 358 2.017780 13 O s
98 1.870806 4 O px 449 -1.875137 21 H s
126 1.744804 5 C s 140 -1.716171 5 C dxx
122 -1.596199 5 C s 373 -1.426282 13 O dxy
Vector 427 Occ=0.000000D+00 E= 8.613486D+00
MO Center= 1.8D+00, 7.1D-01, 3.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 3.548394 8 C s 126 3.450193 5 C s
180 3.326064 7 C s 238 3.066197 9 C s
151 3.037547 6 C s 14 2.800429 1 C s
184 2.592199 7 C s 43 -2.476364 2 C s
267 2.476830 10 C s 242 2.094059 9 C s
Vector 428 Occ=0.000000D+00 E= 8.742704D+00
MO Center= 1.5D+00, 4.5D-01, 2.9D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 -3.752708 9 C s 151 3.693791 6 C s
267 -3.589358 10 C s 180 3.039849 7 C s
271 -2.691567 10 C s 184 2.629953 7 C s
155 2.460909 6 C s 242 -2.264750 9 C s
284 1.685216 10 C dzz 255 1.655741 9 C dzz
Vector 429 Occ=0.000000D+00 E= 8.752111D+00
MO Center= 1.2D+00, 5.1D-01, 3.2D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.103076 5 C s 122 3.651891 5 C s
209 -3.525830 8 C s 213 -3.092183 8 C s
267 2.981652 10 C s 151 2.465097 6 C s
140 -2.433077 5 C dxx 134 -2.036884 5 C dxx
139 -2.044266 5 C dzz 137 -2.007688 5 C dyy
Vector 430 Occ=0.000000D+00 E= 8.823853D+00
MO Center= -3.1D+00, 8.4D-01, -2.1D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.130448 1 C s 6 5.982394 1 C s
39 4.124451 2 C s 14 3.530158 1 C s
43 -3.343740 2 C s 18 -2.829985 1 C dxx
21 -2.828307 1 C dyy 23 -2.826551 1 C dzz
35 2.686426 2 C s 27 -2.189728 1 C dyy
Vector 431 Occ=0.000000D+00 E= 8.898087D+00
MO Center= -1.3D+00, 3.2D-02, -2.8D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.947304 2 C s 10 -4.705296 1 C s
300 -4.197407 11 C s 35 3.912386 2 C s
296 -3.295869 11 C s 50 -2.253176 2 C dyy
52 -2.255891 2 C dzz 56 -2.247286 2 C dyy
58 -2.254095 2 C dzz 47 -2.199055 2 C dxx
Vector 432 Occ=0.000000D+00 E= 8.905803D+00
MO Center= -4.8D-01, -8.8D-01, -1.8D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 6.659909 11 C s 39 5.802747 2 C s
296 4.457958 11 C s 10 -3.496891 1 C s
35 2.650572 2 C s 304 2.637777 11 C s
308 -2.418483 11 C dxx 311 -2.421364 11 C dyy
313 -2.410752 11 C dzz 314 -2.400900 11 C dxx
Vector 433 Occ=0.000000D+00 E= 8.977173D+00
MO Center= 1.5D+00, 6.9D-01, 3.4D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.811937 7 C s 271 5.353568 10 C s
155 -4.579923 6 C s 242 -4.187699 9 C s
188 -3.533013 7 C s 304 3.468328 11 C s
180 3.338020 7 C s 151 -2.715202 6 C s
267 2.678634 10 C s 300 -2.603213 11 C s
Vector 434 Occ=0.000000D+00 E= 8.994692D+00
MO Center= 1.6D+00, 4.9D-01, 2.9D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.118697 5 C s 213 5.632679 8 C s
155 -4.413600 6 C s 217 -4.320517 8 C s
159 3.646330 6 C s 242 -3.366099 9 C s
209 3.272709 8 C s 271 -2.666255 10 C s
122 2.526059 5 C s 140 -2.362099 5 C dxx
Vector 435 Occ=0.000000D+00 E= 9.105433D+00
MO Center= 1.5D+00, 3.7D-01, 2.8D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.147409 5 C s 271 -8.152718 10 C s
242 7.000534 9 C s 155 -6.598259 6 C s
213 -6.257992 8 C s 184 6.010094 7 C s
300 2.932652 11 C s 238 2.344130 9 C s
209 -2.150567 8 C s 217 2.075414 8 C s
Vector 436 Occ=0.000000D+00 E= 1.773378D+01
MO Center= -1.2D-01, -2.4D+00, -1.6D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
354 5.828951 13 O s 325 4.986970 12 O s
358 4.324334 13 O s 329 3.920016 12 O s
217 2.903794 8 C s 366 -2.475003 13 O dxx
369 -2.477354 13 O dyy 371 -2.486506 13 O dzz
337 -2.109947 12 O dxx 340 -2.114836 12 O dyy
Vector 437 Occ=0.000000D+00 E= 1.785631D+01
MO Center= -1.5D+00, 1.6D+00, -1.0D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 7.187795 3 O s 68 6.785598 3 O s
76 -3.144624 3 O dxx 79 -3.149543 3 O dyy
81 -3.149924 3 O dzz 217 -2.717175 8 C s
82 -2.695954 3 O dxx 85 -2.649791 3 O dyy
87 -2.646642 3 O dzz 72 -2.428201 3 O s
Vector 438 Occ=0.000000D+00 E= 1.798255D+01
MO Center= 9.7D-02, -2.3D+00, -2.0D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 6.096043 12 O s 325 5.417464 12 O s
358 -4.884055 13 O s 354 -4.358926 13 O s
126 2.861052 5 C s 337 -2.421694 12 O dxx
340 -2.430027 12 O dyy 342 -2.426637 12 O dzz
97 2.388074 4 O s 93 2.201179 4 O s
Vector 439 Occ=0.000000D+00 E= 1.801761D+01
MO Center= -1.1D+00, 7.2D-02, 3.2D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.560034 4 O s 93 6.749654 4 O s
108 -3.083948 4 O dyy 105 -3.061356 4 O dxx
110 -3.075361 4 O dzz 111 -2.888273 4 O dxx
116 -2.798296 4 O dzz 114 -2.782800 4 O dyy
127 2.381753 5 C px 68 -2.334781 3 O s
Vector 440 Occ=0.000000D+00 E= 3.482796D+01
MO Center= 1.8D+00, 6.3D-01, 3.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.072647 5 C s 242 3.276268 9 C s
14 3.244189 1 C s 209 3.229002 8 C s
184 3.163343 7 C s 151 2.859663 6 C s
238 2.711248 9 C s 180 2.690480 7 C s
43 -2.544278 2 C s 267 2.166448 10 C s
Vector 441 Occ=0.000000D+00 E= 3.535160D+01
MO Center= -3.1D+00, 8.0D-01, -1.6D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.641146 1 C s 6 5.631514 1 C s
14 4.435493 1 C s 43 -4.213205 2 C s
2 -4.152915 1 C s 39 3.958435 2 C s
18 -2.542144 1 C dxx 21 -2.531038 1 C dyy
23 -2.529347 1 C dzz 24 -2.485841 1 C dxx
Vector 442 Occ=0.000000D+00 E= 3.582728D+01
MO Center= 1.5D+00, 8.7D-02, 2.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 7.039563 11 C s 184 -5.770256 7 C s
242 4.309735 9 C s 271 -4.260770 10 C s
180 -3.983970 7 C s 176 3.109253 7 C s
296 2.827557 11 C s 292 -2.715916 11 C s
43 2.698130 2 C s 14 -2.552249 1 C s
Vector 443 Occ=0.000000D+00 E= 3.588792D+01
MO Center= -2.0D+00, 1.0D+00, -3.1D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.627184 2 C s 10 -5.918765 1 C s
35 4.228947 2 C s 31 -4.172077 2 C s
53 -3.370775 2 C dxx 56 -3.307558 2 C dyy
58 -3.245032 2 C dzz 50 -2.564560 2 C dyy
52 -2.567698 2 C dzz 47 -2.530657 2 C dxx
Vector 444 Occ=0.000000D+00 E= 3.596684D+01
MO Center= 1.7D+00, 9.7D-01, 3.8D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.145967 6 C s 213 -5.369588 8 C s
217 4.753500 8 C s 242 4.531302 9 C s
151 3.603799 6 C s 209 -3.257787 8 C s
147 -3.131131 6 C s 160 -2.787334 6 C px
172 -2.722893 6 C dyy 205 2.682548 8 C s
Vector 445 Occ=0.000000D+00 E= 3.614882D+01
MO Center= 1.3D+00, -4.7D-01, 1.1D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.748601 8 C s 304 -5.348698 11 C s
188 4.814008 7 C s 184 -4.110977 7 C s
267 -3.965106 10 C s 271 -3.896238 10 C s
300 -3.710802 11 C s 296 -3.541890 11 C s
209 3.161831 8 C s 159 3.037807 6 C s
Vector 446 Occ=0.000000D+00 E= 3.630561D+01
MO Center= 1.2D+00, -4.8D-01, 1.2D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 5.025373 10 C s 300 -4.654593 11 C s
238 4.516884 9 C s 126 -4.174318 5 C s
151 -3.422995 6 C s 234 -2.797358 9 C s
285 -2.382536 10 C dxx 127 -2.304698 5 C px
292 2.285212 11 C s 217 2.253912 8 C s
Vector 447 Occ=0.000000D+00 E= 3.639467D+01
MO Center= 7.2D-01, 2.6D-01, 2.7D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.880987 5 C s 122 3.713647 5 C s
242 -3.265475 9 C s 267 3.191266 10 C s
180 -3.104277 7 C s 118 -3.087270 5 C s
140 -2.998556 5 C dxx 217 -2.770820 8 C s
184 -2.606325 7 C s 300 -2.592298 11 C s
Vector 448 Occ=0.000000D+00 E= 3.686577D+01
MO Center= 9.4D-01, 4.0D-01, 3.0D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.007693 5 C s 271 -5.755866 10 C s
155 -4.449218 6 C s 122 4.084153 5 C s
242 3.932405 9 C s 300 3.632814 11 C s
118 -3.063931 5 C s 151 -2.976994 6 C s
209 -2.978267 8 C s 238 2.962760 9 C s
Vector 449 Occ=0.000000D+00 E= 6.723068D+01
MO Center= 1.2D-01, -2.4D+00, -2.9D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 4.688223 12 O s 325 3.918001 12 O s
354 3.378581 13 O s 358 3.273548 13 O s
321 -3.191347 12 O s 217 2.866121 8 C s
350 -2.698518 13 O s 159 -2.087657 6 C s
320 1.997477 12 O s 343 -1.827994 12 O dxx
Vector 450 Occ=0.000000D+00 E= 6.768341D+01
MO Center= -1.5D+00, 1.5D+00, -1.1D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.232404 3 O s 64 4.980506 3 O s
60 -4.200704 3 O s 217 -2.676067 8 C s
59 2.612779 3 O s 82 -2.519361 3 O dxx
85 -2.483266 3 O dyy 87 -2.482881 3 O dzz
72 -2.460609 3 O s 76 -2.287422 3 O dxx
Vector 451 Occ=0.000000D+00 E= 6.810953D+01
MO Center= -4.9D-02, -2.6D+00, -1.4D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 -6.049835 13 O s 329 5.912779 12 O s
354 -3.811727 13 O s 325 3.333366 12 O s
350 3.284053 13 O s 321 -2.915103 12 O s
126 2.708613 5 C s 272 2.294942 10 C px
377 2.062837 13 O dzz 349 -2.031676 13 O s
Vector 452 Occ=0.000000D+00 E= 6.898093D+01
MO Center= -1.2D+00, 3.4D-01, 4.7D-01, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.804665 4 O s 93 5.083573 4 O s
89 -4.476714 4 O s 127 3.172165 5 C px
217 -3.142049 8 C s 111 -3.052283 4 O dxx
116 -2.951169 4 O dzz 114 -2.921902 4 O dyy
88 2.742755 4 O s 108 -2.496315 4 O dyy
center of mass
--------------
x = 0.03122242 y = -0.04790365 z = -0.00609303
moments of inertia (a.u.)
------------------
1822.517427803148 269.874425471615 -217.310911765143
269.874425471615 2323.477229045518 -36.201330650202
-217.310911765143 -36.201330650202 3828.334045331852
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -47.000000 -47.000000 94.000000
1 1 0 0 -0.656234 -0.240321 -0.240321 -0.175592
1 0 1 0 1.575203 0.511739 0.511739 0.551726
1 0 0 1 0.849578 -0.086529 -0.086529 1.022636
2 2 0 0 -42.574462 -630.298284 -630.298284 1218.022105
2 1 1 0 3.125560 68.753401 68.753401 -134.381243
2 1 0 1 -0.349063 -57.299657 -57.299657 114.250251
2 0 2 0 -65.497378 -468.149441 -468.149441 870.801504
2 0 1 1 1.779611 -11.186779 -11.186779 24.153169
2 0 0 2 -58.091494 -71.287533 -71.287533 84.483571
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 21
No. of electrons : 94
Alpha electrons : 47
Beta electrons : 47
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: 457
number of shells: 191
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-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.
--- ---------- --------- --------- ---------
C 0.70 49 20.0 434
O 0.60 49 18.0 434
H 0.35 45 21.0 434
Grid pruning is: on
Number of quadrature shells: 997
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=pbe0 formula=C9H8O4 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -6.545890 1.432574 -0.284726 -0.000041 0.000001 0.000000
2 C -3.833246 2.062987 -0.738631 -0.000016 -0.000045 -0.000072
3 O -3.014211 3.528678 -2.234444 0.000017 0.000058 0.000012
4 O -2.319491 0.656577 0.858369 0.000007 0.000049 0.000104
5 C 0.298495 0.881683 0.670854 0.000071 -0.000063 0.000002
6 C 1.423112 3.208328 1.065927 -0.000012 -0.000018 -0.000002
7 C 4.029623 3.407055 0.983799 -0.000003 -0.000019 -0.000007
8 C 5.500349 1.286285 0.509746 -0.000024 -0.000005 0.000007
9 C 4.350953 -1.025633 0.126930 -0.000011 0.000003 0.000030
10 C 1.729439 -1.282077 0.205989 -0.000056 0.000033 0.000006
11 C 0.716286 -3.900352 -0.209531 -0.000002 0.000022 -0.000024
12 O 2.044781 -5.597033 -0.910503 0.000002 0.000000 -0.000032
13 O -1.735635 -4.301665 0.269465 0.000013 -0.000018 0.000040
14 H -6.993136 1.583209 1.720170 0.000008 -0.000013 -0.000004
15 H -6.907161 -0.515677 -0.860397 0.000016 -0.000005 0.000011
16 H -7.727408 2.699814 -1.383356 0.000006 -0.000002 -0.000018
17 H 0.255117 4.846602 1.414995 -0.000001 0.000006 -0.000027
18 H 4.909500 5.228504 1.290405 0.000006 0.000003 0.000006
19 H 7.538652 1.438591 0.444353 0.000008 0.000001 0.000011
20 H 5.442117 -2.713682 -0.247044 0.000010 -0.000000 -0.000016
21 H -2.511548 -2.733195 0.798278 0.000000 0.000012 -0.000026
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.07 | 96.68 |
----------------------------------------
| WALL | 0.07 | 96.85 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 9 -648.17880820 -5.6D-07 0.00005 0.00001 0.00138 0.00460 6717.8
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 1.49317 0.00002
2 Stretch 1 14 1.08994 -0.00000
3 Stretch 1 15 1.09190 -0.00000
4 Stretch 1 16 1.08564 0.00000
5 Stretch 2 3 1.18995 0.00004
6 Stretch 2 4 1.38194 0.00004
7 Stretch 4 5 1.39403 0.00000
8 Stretch 5 6 1.38338 -0.00002
9 Stretch 5 10 1.39462 -0.00005
10 Stretch 6 7 1.38399 -0.00001
11 Stretch 6 17 1.08061 0.00000
12 Stretch 7 8 1.38857 -0.00002
13 Stretch 7 18 1.08266 0.00001
14 Stretch 8 9 1.38121 -0.00002
15 Stretch 8 19 1.08218 0.00001
16 Stretch 9 10 1.39449 -0.00001
17 Stretch 9 20 1.08191 0.00001
18 Stretch 10 11 1.50183 -0.00002
19 Stretch 11 12 1.19914 0.00001
20 Stretch 11 13 1.33898 -0.00001
21 Stretch 13 21 0.96736 0.00000
22 Bend 1 2 3 127.06967 0.00001
23 Bend 1 2 4 109.78917 -0.00001
24 Bend 2 1 14 110.42586 -0.00000
25 Bend 2 1 15 109.53550 -0.00001
26 Bend 2 1 16 109.23907 -0.00000
27 Bend 2 4 5 119.11133 -0.00000
28 Bend 3 2 4 123.14012 0.00000
29 Bend 4 5 6 119.52596 0.00000
30 Bend 4 5 10 118.81555 -0.00001
31 Bend 5 6 7 119.44689 -0.00000
32 Bend 5 6 17 119.59003 0.00000
33 Bend 5 10 9 117.74474 0.00000
34 Bend 5 10 11 126.11725 0.00001
35 Bend 6 5 10 121.58666 0.00001
36 Bend 6 7 8 120.18885 -0.00000
37 Bend 6 7 18 119.44219 0.00000
38 Bend 7 6 17 120.96013 0.00000
39 Bend 7 8 9 119.70687 -0.00000
40 Bend 7 8 19 120.28013 0.00000
41 Bend 8 7 18 120.36894 0.00000
42 Bend 8 9 10 121.32368 -0.00000
43 Bend 8 9 20 121.54244 -0.00000
44 Bend 9 8 19 120.01282 0.00000
45 Bend 9 10 11 116.13705 -0.00001
46 Bend 10 9 20 117.13387 0.00001
47 Bend 10 11 12 121.78683 0.00000
48 Bend 10 11 13 117.68025 -0.00000
49 Bend 11 13 21 109.26755 -0.00001
50 Bend 12 11 13 120.52450 0.00000
51 Bend 14 1 15 107.61415 -0.00000
52 Bend 14 1 16 110.55057 0.00001
53 Bend 15 1 16 109.45041 0.00001
54 Torsion 1 2 4 5 177.38193 -0.00004
55 Torsion 2 4 5 6 60.24514 0.00000
56 Torsion 2 4 5 10 -122.78709 0.00002
57 Torsion 3 2 1 14 -128.80193 -0.00000
58 Torsion 3 2 1 15 112.85374 0.00001
59 Torsion 3 2 1 16 -7.01813 0.00001
60 Torsion 3 2 4 5 -2.27026 -0.00004
61 Torsion 4 2 1 14 51.56308 -0.00000
62 Torsion 4 2 1 15 -66.78125 0.00001
63 Torsion 4 2 1 16 173.34688 0.00001
64 Torsion 4 5 6 7 177.30344 0.00000
65 Torsion 4 5 6 17 -3.31623 -0.00000
66 Torsion 4 5 10 9 -177.48967 -0.00000
67 Torsion 4 5 10 11 2.14019 0.00000
68 Torsion 5 6 7 8 -0.03117 0.00000
69 Torsion 5 6 7 18 179.91457 0.00000
70 Torsion 5 10 9 8 0.37497 -0.00000
71 Torsion 5 10 9 20 -179.61257 0.00000
72 Torsion 5 10 11 12 170.44180 -0.00001
73 Torsion 5 10 11 13 -10.60868 -0.00001
74 Torsion 6 5 10 9 -0.58705 0.00001
75 Torsion 6 5 10 11 179.04281 0.00001
76 Torsion 6 7 8 9 -0.17437 0.00001
77 Torsion 6 7 8 19 179.98171 0.00000
78 Torsion 7 6 5 10 0.42235 -0.00001
79 Torsion 7 8 9 10 -0.00358 -0.00001
80 Torsion 7 8 9 20 179.98340 -0.00001
81 Torsion 8 7 6 17 -179.40279 0.00001
82 Torsion 8 9 10 11 -179.29197 -0.00001
83 Torsion 9 8 7 18 179.88040 0.00001
84 Torsion 9 10 11 12 -9.92309 -0.00001
85 Torsion 9 10 11 13 169.02642 -0.00001
86 Torsion 10 5 6 17 179.80268 -0.00001
87 Torsion 10 9 8 19 179.84076 -0.00000
88 Torsion 10 11 13 21 1.47140 0.00001
89 Torsion 11 10 9 20 0.72049 -0.00000
90 Torsion 12 11 13 21 -179.56518 0.00001
91 Torsion 17 6 7 18 0.54295 0.00001
92 Torsion 18 7 8 19 0.03648 0.00000
93 Torsion 19 8 9 20 -0.17225 -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=pbe0 formula=C9H8O4 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 : 21
No. of electrons : 94
Alpha electrons : 47
Beta electrons : 47
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: 457
number of shells: 191
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-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.
--- ---------- --------- --------- ---------
C 0.70 49 20.0 434
O 0.60 49 18.0 434
H 0.35 45 21.0 434
Grid pruning is: on
Number of quadrature shells: 997
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 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.62889E-07
Largest S eigenvalue : 7.80836E-06
!! The overlap matrix has 5 vectors deemed linearly dependent with
eigenvalues:
4.63D-07 1.32D-06 3.51D-06 5.65D-06 7.81D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe0 formula=C9H8O4 charge=0 mult=1
Time after variat. SCF: 6724.8
Time prior to 1st pass: 6724.9
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.08 62083302
Stack Space remaining (MW): 62.26 62256188
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -648.1787991293 -1.43D+03 2.35D-05 5.18D-05 6785.1
d= 0,ls=0.0,diis 2 -648.1788085046 -9.38D-06 3.04D-06 9.41D-07 6844.0
d= 0,ls=0.0,diis 3 -648.1788086445 -1.40D-07 1.18D-06 3.84D-07 6902.9
Total DFT energy = -648.178808644530
One electron energy = -2430.657558794688
Coulomb energy = 1088.119763887105
Exchange-Corr. energy = -85.539858824446
Nuclear repulsion energy = 779.898845087499
Numeric. integr. density = 93.999994667368
Total iterative time = 178.1s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.930191D+01
MO Center= -1.2D+00, 3.5D-01, 4.5D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.552835 4 O s 89 0.464187 4 O s
97 0.040651 4 O s
Vector 2 Occ=2.000000D+00 E=-1.925369D+01
MO Center= -9.2D-01, -2.3D+00, 1.4D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
349 0.552776 13 O s 350 0.464451 13 O s
358 0.031778 13 O s
Vector 3 Occ=2.000000D+00 E=-1.923257D+01
MO Center= -1.6D+00, 1.9D+00, -1.2D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.552749 3 O s 60 0.464518 3 O s
68 0.034357 3 O s
Vector 4 Occ=2.000000D+00 E=-1.919327D+01
MO Center= 1.1D+00, -3.0D+00, -4.8D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
320 0.552751 12 O s 321 0.464529 12 O s
329 0.034685 12 O s
Vector 5 Occ=2.000000D+00 E=-1.039238D+01
MO Center= -2.0D+00, 1.1D+00, -3.9D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565175 2 C s 31 0.455138 2 C s
39 0.078479 2 C s
Vector 6 Occ=2.000000D+00 E=-1.036348D+01
MO Center= 3.8D-01, -2.1D+00, -1.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
291 0.565209 11 C s 292 0.455025 11 C s
300 0.054850 11 C s 296 0.026047 11 C s
Vector 7 Occ=2.000000D+00 E=-1.032510D+01
MO Center= 1.6D-01, 4.7D-01, 3.5D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.565221 5 C s 118 0.454649 5 C s
126 0.047110 5 C s 122 0.029982 5 C s
Vector 8 Occ=2.000000D+00 E=-1.026775D+01
MO Center= 9.2D-01, -6.8D-01, 1.1D-01, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 0.565025 10 C s 263 0.454573 10 C s
271 0.036933 10 C s 267 0.032204 10 C s
Vector 9 Occ=2.000000D+00 E=-1.026012D+01
MO Center= -3.5D+00, 7.6D-01, -1.5D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565091 1 C s 2 0.455008 1 C s
10 0.055581 1 C s 14 0.031720 1 C s
6 0.027888 1 C s 43 -0.027557 2 C s
Vector 10 Occ=2.000000D+00 E=-1.025742D+01
MO Center= 2.1D+00, 1.8D+00, 5.2D-01, r^2= 8.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.556645 7 C s 176 0.448080 7 C s
146 0.094825 6 C s 147 0.076365 6 C s
184 0.041145 7 C s 180 0.031083 7 C s
Vector 11 Occ=2.000000D+00 E=-1.025543D+01
MO Center= 7.9D-01, 1.7D+00, 5.6D-01, r^2= 8.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.557066 6 C s 147 0.448290 6 C s
175 -0.094805 7 C s 176 -0.076267 7 C s
151 0.034020 6 C s 155 0.033467 6 C s
Vector 12 Occ=2.000000D+00 E=-1.025217D+01
MO Center= 2.3D+00, -5.3D-01, 7.0D-02, r^2= 5.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 0.561526 9 C s 234 0.451905 9 C s
204 0.062245 8 C s 205 0.050168 8 C s
238 0.033223 9 C s 242 0.031469 9 C s
Vector 13 Occ=2.000000D+00 E=-1.024911D+01
MO Center= 2.9D+00, 6.7D-01, 2.7D-01, r^2= 5.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 0.561221 8 C s 205 0.451719 8 C s
233 -0.062464 9 C s 234 -0.050201 9 C s
213 0.039451 8 C s 209 0.032704 8 C s
Vector 14 Occ=2.000000D+00 E=-1.182923D+00
MO Center= -1.3D+00, 7.3D-01, -3.4D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.418067 4 O s 97 0.255033 4 O s
64 0.230733 3 O s 35 0.197058 2 C s
68 0.147694 3 O s 89 -0.139936 4 O s
122 0.093132 5 C s 88 -0.090626 4 O s
31 -0.086200 2 C s 39 0.085206 2 C s
Vector 15 Occ=2.000000D+00 E=-1.141398D+00
MO Center= -2.7D-01, -2.1D+00, -5.0D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
354 0.407354 13 O s 325 0.242250 12 O s
358 0.241807 13 O s 296 0.221875 11 C s
350 -0.136634 13 O s 329 0.128294 12 O s
292 -0.095563 11 C s 349 -0.088590 13 O s
321 -0.082309 12 O s 64 -0.081478 3 O s
Vector 16 Occ=2.000000D+00 E=-1.098012D+00
MO Center= -1.5D+00, 1.2D+00, -5.5D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.415821 3 O s 93 -0.298456 4 O s
68 0.248338 3 O s 97 -0.197776 4 O s
60 -0.141980 3 O s 35 0.125735 2 C s
89 0.099605 4 O s 38 -0.092439 2 C pz
59 -0.092203 3 O s 37 0.088434 2 C py
Vector 17 Occ=2.000000D+00 E=-1.055850D+00
MO Center= 3.2D-01, -2.5D+00, -1.9D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 0.408949 12 O s 354 -0.315336 13 O s
329 0.281838 12 O s 358 -0.193842 13 O s
321 -0.140415 12 O s 297 0.112282 11 C px
350 0.105531 13 O s 296 0.098400 11 C s
320 -0.091098 12 O s 293 0.089609 11 C px
Vector 18 Occ=2.000000D+00 E=-9.176269D-01
MO Center= 1.3D+00, 4.9D-01, 2.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.215041 10 C s 122 0.213466 5 C s
238 0.200392 9 C s 151 0.196614 6 C s
180 0.197348 7 C s 209 0.182918 8 C s
93 -0.080433 4 O s 263 -0.080439 10 C s
271 0.078283 10 C s 118 -0.077481 5 C s
Vector 19 Occ=2.000000D+00 E=-8.320841D-01
MO Center= -9.6D-01, 7.0D-01, 7.7D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.271236 1 C s 35 0.201414 2 C s
209 0.180832 8 C s 122 -0.167134 5 C s
180 0.149238 7 C s 94 -0.126272 4 O px
68 -0.106958 3 O s 64 -0.104273 3 O s
238 0.104624 9 C s 2 -0.098609 1 C s
Vector 20 Occ=2.000000D+00 E=-8.127770D-01
MO Center= 1.1D+00, 3.5D-01, 2.6D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.278497 10 C s 151 -0.246107 6 C s
180 -0.223696 7 C s 238 0.200377 9 C s
263 -0.102153 10 C s 124 -0.089022 5 C py
147 0.088769 6 C s 6 0.086905 1 C s
296 0.085690 11 C s 176 0.084786 7 C s
Vector 21 Occ=2.000000D+00 E=-7.857239D-01
MO Center= -2.7D-01, 6.7D-01, 1.1D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.267858 1 C s 209 -0.233362 8 C s
122 0.191352 5 C s 151 0.173326 6 C s
238 -0.157614 9 C s 93 -0.111551 4 O s
2 -0.099285 1 C s 36 -0.090838 2 C px
205 0.085584 8 C s 10 0.080347 1 C s
Vector 22 Occ=2.000000D+00 E=-6.975105D-01
MO Center= -3.7D-01, 3.7D-01, 1.7D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.188236 4 O px 209 0.184332 8 C s
6 0.157746 1 C s 98 0.146000 4 O px
35 -0.143160 2 C s 90 0.125477 4 O px
296 -0.125616 11 C s 151 -0.123147 6 C s
267 -0.118706 10 C s 122 0.116190 5 C s
Vector 23 Occ=2.000000D+00 E=-6.807258D-01
MO Center= 1.2D+00, 2.4D-01, 2.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.240979 7 C s 238 -0.218730 9 C s
296 0.185428 11 C s 151 -0.152833 6 C s
124 -0.118349 5 C py 211 0.113273 8 C py
267 0.109448 10 C s 354 -0.105056 13 O s
268 -0.097300 10 C px 419 0.089003 18 H s
Vector 24 Occ=2.000000D+00 E=-6.449689D-01
MO Center= -3.4D-01, -1.5D+00, 1.5D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
355 0.246726 13 O px 296 0.207478 11 C s
351 0.165227 13 O px 359 0.158511 13 O px
449 -0.155641 21 H s 297 -0.131210 11 C px
325 -0.130518 12 O s 448 -0.127052 21 H s
356 -0.115639 13 O py 329 -0.109204 12 O s
Vector 25 Occ=2.000000D+00 E=-6.245819D-01
MO Center= 5.9D-01, 2.7D-01, 2.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.175240 5 C s 238 -0.150310 9 C s
269 0.146685 10 C py 35 0.142746 2 C s
123 0.127686 5 C px 151 -0.122228 6 C s
439 -0.103570 20 H s 265 0.100024 10 C py
242 -0.097943 9 C s 409 -0.097377 17 H s
Vector 26 Occ=2.000000D+00 E=-5.734269D-01
MO Center= 9.3D-01, -6.7D-02, 1.6D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.151029 8 C s 429 0.124270 19 H s
298 0.122370 11 C py 238 -0.121090 9 C s
93 -0.115509 4 O s 152 -0.115721 6 C px
356 0.108721 13 O py 296 0.106657 11 C s
180 -0.105745 7 C s 269 -0.106040 10 C py
Vector 27 Occ=2.000000D+00 E=-5.452408D-01
MO Center= -1.9D+00, 9.8D-01, -3.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.225971 2 C s 68 -0.168021 3 O s
36 -0.162825 2 C px 65 -0.161045 3 O px
7 0.150990 1 C px 64 -0.144265 3 O s
14 -0.142155 1 C s 69 -0.121795 3 O px
44 -0.113173 2 C px 61 -0.110877 3 O px
Vector 28 Occ=2.000000D+00 E=-5.429122D-01
MO Center= -3.6D-01, 8.0D-01, -1.1D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.186329 3 O s 68 0.163385 3 O s
94 -0.139044 4 O px 35 -0.129979 2 C s
95 -0.128648 4 O py 67 -0.124075 3 O pz
99 -0.121580 4 O py 98 -0.114728 4 O px
66 0.109856 3 O py 97 0.109096 4 O s
Vector 29 Occ=2.000000D+00 E=-5.364566D-01
MO Center= -7.7D-01, 6.1D-01, 5.1D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.200545 4 O pz 100 0.184001 4 O pz
92 0.135132 4 O pz 37 0.115833 2 C py
14 -0.111071 1 C s 304 0.110783 11 C s
66 0.100334 3 O py 38 0.095461 2 C pz
272 0.092924 10 C px 131 -0.090111 5 C px
Vector 30 Occ=2.000000D+00 E=-5.117389D-01
MO Center= 9.7D-01, 7.6D-01, 1.6D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.161081 7 C py 210 0.143052 8 C px
419 0.130570 18 H s 296 -0.121228 11 C s
178 0.110929 7 C py 429 0.103090 19 H s
269 0.100630 10 C py 124 -0.100116 5 C py
206 0.099421 8 C px 66 0.094971 3 O py
Vector 31 Occ=2.000000D+00 E=-4.974927D-01
MO Center= -7.0D-01, 6.7D-01, -1.3D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.161254 3 O pz 37 0.131299 2 C py
71 0.118078 3 O pz 63 0.110111 3 O pz
181 -0.110525 7 C px 379 0.104064 14 H s
211 -0.102455 8 C py 68 -0.100581 3 O s
240 0.099747 9 C py 9 0.097396 1 C pz
Vector 32 Occ=2.000000D+00 E=-4.763518D-01
MO Center= 2.1D-02, -1.7D+00, -1.2D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
299 0.223724 11 C pz 357 0.191632 13 O pz
361 0.163091 13 O pz 295 0.144232 11 C pz
353 0.127636 13 O pz 328 0.125132 12 O pz
303 0.114477 11 C pz 327 -0.114354 12 O py
332 0.107608 12 O pz 270 0.099856 10 C pz
Vector 33 Occ=2.000000D+00 E=-4.719834D-01
MO Center= 9.1D-01, -1.5D-01, 1.2D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.155531 6 C py 409 0.138448 17 H s
439 -0.138537 20 H s 240 0.122286 9 C py
239 -0.112962 9 C px 408 0.107851 17 H s
149 0.106989 6 C py 267 0.104356 10 C s
438 -0.104100 20 H s 122 -0.100955 5 C s
Vector 34 Occ=2.000000D+00 E=-4.644218D-01
MO Center= 6.3D-01, -1.4D+00, -1.3D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 0.213707 12 O s 325 0.188609 12 O s
327 -0.185563 12 O py 297 -0.134207 11 C px
323 -0.130764 12 O py 331 -0.126943 12 O py
326 0.121364 12 O px 298 0.113100 11 C py
328 -0.112982 12 O pz 239 -0.099425 9 C px
Vector 35 Occ=2.000000D+00 E=-4.570959D-01
MO Center= -2.1D+00, 4.5D-01, -3.0D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.177997 1 C py 399 0.148766 16 H s
96 -0.137672 4 O pz 68 0.133965 3 O s
66 0.128561 3 O py 389 -0.125475 15 H s
4 0.123176 1 C py 67 -0.118899 3 O pz
14 0.114859 1 C s 100 -0.115317 4 O pz
Vector 36 Occ=2.000000D+00 E=-4.482586D-01
MO Center= -1.7D+00, 7.6D-01, -5.5D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
399 0.184160 16 H s 7 -0.164025 1 C px
94 -0.140891 4 O px 9 -0.139498 1 C pz
398 0.127961 16 H s 98 -0.126927 4 O px
210 0.118248 8 C px 123 0.117163 5 C px
3 -0.112039 1 C px 93 0.108184 4 O s
Vector 37 Occ=2.000000D+00 E=-4.341675D-01
MO Center= -1.4D+00, 5.8D-01, 7.9D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.183450 4 O py 99 0.180277 4 O py
128 -0.157784 5 C py 379 -0.152343 14 H s
9 -0.148340 1 C pz 389 0.148620 15 H s
91 0.124468 4 O py 8 -0.123667 1 C py
66 0.110229 3 O py 211 -0.107831 8 C py
Vector 38 Occ=2.000000D+00 E=-4.286197D-01
MO Center= 6.3D-01, -4.3D-01, 2.1D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
356 0.221422 13 O py 358 -0.164004 13 O s
360 0.164525 13 O py 352 0.151178 13 O py
354 -0.137990 13 O s 181 0.130548 7 C px
419 0.123716 18 H s 152 -0.121050 6 C px
449 0.120332 21 H s 182 0.110165 7 C py
Vector 39 Occ=2.000000D+00 E=-4.083448D-01
MO Center= 1.1D-01, 6.3D-01, -7.0D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.153334 3 O pz 183 -0.123419 7 C pz
71 0.120277 3 O pz 125 -0.118121 5 C pz
66 0.114946 3 O py 154 -0.114427 6 C pz
241 -0.112335 9 C pz 70 0.104182 3 O py
63 0.103309 3 O pz 37 0.099709 2 C py
Vector 40 Occ=2.000000D+00 E=-3.975828D-01
MO Center= 1.3D+00, 5.5D-01, 1.6D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.143398 7 C py 240 0.131447 9 C py
212 -0.116345 8 C pz 439 -0.115821 20 H s
211 -0.103372 8 C py 186 0.097985 7 C py
178 0.096862 7 C py 124 0.090118 5 C py
244 0.089126 9 C py 96 0.088443 4 O pz
Vector 41 Occ=2.000000D+00 E=-3.881571D-01
MO Center= 8.9D-01, -3.6D-02, 1.5D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
356 0.161881 13 O py 268 0.146393 10 C px
210 0.142923 8 C px 239 -0.141759 9 C px
360 0.126697 13 O py 429 0.121438 19 H s
352 0.110031 13 O py 96 -0.108887 4 O pz
152 0.109061 6 C px 181 -0.107831 7 C px
Vector 42 Occ=2.000000D+00 E=-3.634292D-01
MO Center= -1.2D-01, 2.6D-01, -2.1D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 0.224142 5 C py 95 -0.198754 4 O py
99 -0.197953 4 O py 96 -0.135887 4 O pz
100 -0.136339 4 O pz 91 -0.134826 4 O py
66 0.130458 3 O py 67 0.126807 3 O pz
356 -0.126296 13 O py 70 0.115915 3 O py
Vector 43 Occ=2.000000D+00 E=-3.393233D-01
MO Center= 6.6D-02, -2.2D+00, -9.1D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
357 0.305843 13 O pz 361 0.280366 13 O pz
328 -0.261103 12 O pz 332 -0.220775 12 O pz
353 0.203929 13 O pz 324 -0.173818 12 O pz
299 -0.079166 11 C pz 355 0.076525 13 O px
101 -0.073748 4 O s 356 -0.072244 13 O py
Vector 44 Occ=2.000000D+00 E=-3.298081D-01
MO Center= -1.6D+00, 1.4D+00, -7.6D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.358623 3 O px 69 0.322001 3 O px
61 0.242907 3 O px 14 0.216565 1 C s
43 -0.165122 2 C s 44 0.144333 2 C px
95 -0.127227 4 O py 99 -0.117245 4 O py
67 0.114074 3 O pz 71 0.105731 3 O pz
Vector 45 Occ=2.000000D+00 E=-3.004817D-01
MO Center= 8.9D-01, -2.3D+00, -2.8D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
326 0.290641 12 O px 330 0.258967 12 O px
327 0.241535 12 O py 331 0.220681 12 O py
322 0.197785 12 O px 323 0.163511 12 O py
304 -0.124612 11 C s 355 0.124987 13 O px
269 0.122214 10 C py 300 -0.110853 11 C s
Vector 46 Occ=2.000000D+00 E=-2.908616D-01
MO Center= 1.3D+00, -3.7D-02, 1.5D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
270 0.223011 10 C pz 183 -0.198828 7 C pz
274 0.172648 10 C pz 187 -0.161789 7 C pz
154 -0.143438 6 C pz 241 0.144104 9 C pz
266 0.139133 10 C pz 328 -0.130291 12 O pz
179 -0.125333 7 C pz 327 0.117737 12 O py
Vector 47 Occ=2.000000D+00 E=-2.856262D-01
MO Center= 1.3D+00, 5.6D-01, 3.0D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.221489 5 C pz 212 -0.219046 8 C pz
129 0.189289 5 C pz 216 -0.181623 8 C pz
154 0.169990 6 C pz 241 -0.163284 9 C pz
121 0.138538 5 C pz 158 0.138785 6 C pz
208 -0.138082 8 C pz 245 -0.128470 9 C pz
Vector 48 Occ=0.000000D+00 E=-6.088260D-02
MO Center= 1.1D+00, -2.4D-01, 1.4D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 0.450252 10 C pz 133 -0.341349 5 C pz
187 0.270259 7 C pz 191 0.261104 7 C pz
274 0.243964 10 C pz 131 -0.233455 5 C px
249 -0.225295 9 C pz 43 -0.223884 2 C s
303 0.210262 11 C pz 129 -0.201561 5 C pz
Vector 49 Occ=0.000000D+00 E=-3.551065D-02
MO Center= 2.9D-01, 8.1D-01, 6.4D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -0.674204 2 C s 14 0.624703 1 C s
162 0.456993 6 C pz 131 -0.354390 5 C px
133 -0.355018 5 C pz 217 -0.344810 8 C s
160 0.330784 6 C px 188 -0.312689 7 C s
41 0.280629 2 C py 249 0.280782 9 C pz
Vector 50 Occ=0.000000D+00 E=-1.632587D-02
MO Center= -9.6D-01, 9.4D-01, 5.4D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.097966 1 C s 381 -0.743587 14 H s
411 -0.719210 17 H s 217 0.528199 8 C s
131 0.497410 5 C px 44 0.408704 2 C px
160 -0.404574 6 C px 161 0.342111 6 C py
42 0.322368 2 C pz 220 0.317863 8 C pz
Vector 51 Occ=0.000000D+00 E=-1.077639D-02
MO Center= -2.8D+00, 7.7D-01, 3.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.641713 1 C s 217 1.272192 8 C s
43 -1.235601 2 C s 381 -1.201362 14 H s
411 -1.132082 17 H s 391 -1.054869 15 H s
160 -0.919385 6 C px 401 -0.634102 16 H s
246 0.563146 9 C s 190 0.508554 7 C py
Vector 52 Occ=0.000000D+00 E= 1.383673D-03
MO Center= 2.3D+00, 2.1D+00, 5.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.074642 1 C s 43 -2.471321 2 C s
421 2.449896 18 H s 217 -2.249426 8 C s
190 -1.800583 7 C py 431 1.805813 19 H s
131 -1.495243 5 C px 188 -1.193839 7 C s
160 1.049177 6 C px 411 0.959618 17 H s
Vector 53 Occ=0.000000D+00 E= 1.725787D-02
MO Center= 1.4D+00, 9.8D-01, 5.1D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
411 3.440043 17 H s 217 2.830078 8 C s
431 -2.683978 19 H s 161 -2.254726 6 C py
159 -2.221546 6 C s 218 1.923441 8 C px
441 -1.900647 20 H s 189 -1.846670 7 C px
248 -1.657058 9 C py 421 1.116217 18 H s
Vector 54 Occ=0.000000D+00 E= 2.555604D-02
MO Center= -2.3D+00, 6.9D-01, 3.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.132270 1 C s 43 -4.371995 2 C s
401 -2.766776 16 H s 451 1.891697 21 H s
411 1.842919 17 H s 131 -1.756171 5 C px
160 1.589860 6 C px 248 1.362288 9 C py
161 -1.255080 6 C py 421 -1.253751 18 H s
Vector 55 Occ=0.000000D+00 E= 3.257526D-02
MO Center= -1.9D+00, 4.7D-01, 1.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.910599 1 C s 43 -4.902372 2 C s
381 -3.154584 14 H s 44 2.433030 2 C px
431 -2.081627 19 H s 411 1.851676 17 H s
15 1.831264 1 C px 160 1.731618 6 C px
218 1.658999 8 C px 391 1.580781 15 H s
Vector 56 Occ=0.000000D+00 E= 3.362757D-02
MO Center= 2.5D-01, 8.4D-01, 2.2D-01, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
421 -4.387157 18 H s 14 4.168547 1 C s
43 -3.398657 2 C s 190 3.368004 7 C py
411 2.814775 17 H s 441 2.808281 20 H s
161 -2.204406 6 C py 248 2.199884 9 C py
401 1.518160 16 H s 277 -1.500972 10 C py
Vector 57 Occ=0.000000D+00 E= 4.360581D-02
MO Center= 4.8D-01, -5.4D-01, 1.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 1.591187 15 H s 401 -1.288531 16 H s
14 -1.190933 1 C s 431 0.936751 19 H s
451 -0.915162 21 H s 220 0.800453 8 C pz
133 -0.788603 5 C pz 191 -0.764431 7 C pz
190 0.728486 7 C py 421 -0.725551 18 H s
Vector 58 Occ=0.000000D+00 E= 4.664386D-02
MO Center= -3.8D-01, 3.2D-01, 2.6D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.817630 1 C s 43 -5.216379 2 C s
44 2.222550 2 C px 188 -2.130028 7 C s
391 -2.116065 15 H s 401 2.097573 16 H s
441 -2.039956 20 H s 421 1.841829 18 H s
411 -1.825225 17 H s 15 1.631186 1 C px
Vector 59 Occ=0.000000D+00 E= 5.075124D-02
MO Center= 3.8D-01, 8.5D-03, 1.1D-01, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.760262 1 C s 43 -7.714140 2 C s
218 -4.335580 8 C px 431 4.268002 19 H s
441 -4.125221 20 H s 217 4.056316 8 C s
44 3.859920 2 C px 159 -3.877714 6 C s
247 3.146861 9 C px 15 2.965127 1 C px
Vector 60 Occ=0.000000D+00 E= 5.759565D-02
MO Center= 2.1D-01, 7.1D-01, -4.0D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.566958 1 C s 44 4.156699 2 C px
217 -3.437354 8 C s 160 2.818238 6 C px
431 -2.821687 19 H s 441 2.740765 20 H s
421 2.704684 18 H s 159 2.605765 6 C s
190 -2.576980 7 C py 218 2.378435 8 C px
Vector 61 Occ=0.000000D+00 E= 6.253763D-02
MO Center= -5.7D-01, 1.4D-01, 7.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 4.268058 5 C px 451 2.722833 21 H s
391 -2.707652 15 H s 14 2.488210 1 C s
411 -2.073892 17 H s 401 2.043748 16 H s
101 1.809270 4 O s 160 -1.554885 6 C px
161 1.556233 6 C py 304 -1.307913 11 C s
Vector 62 Occ=0.000000D+00 E= 7.125852D-02
MO Center= -6.1D-03, 8.4D-01, -6.6D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
411 3.220763 17 H s 160 2.786639 6 C px
421 -2.735667 18 H s 431 2.274494 19 H s
188 -2.190215 7 C s 304 1.817718 11 C s
381 -1.670373 14 H s 190 1.658216 7 C py
247 1.554982 9 C px 159 -1.502678 6 C s
Vector 63 Occ=0.000000D+00 E= 8.035098D-02
MO Center= -6.5D-01, -7.3D-01, 3.3D-02, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.686167 2 C s 14 -7.316388 1 C s
131 4.869346 5 C px 217 4.622300 8 C s
441 -4.412871 20 H s 160 -3.846742 6 C px
188 3.623314 7 C s 248 -3.179799 9 C py
15 -3.132513 1 C px 159 -3.076016 6 C s
Vector 64 Occ=0.000000D+00 E= 8.412169D-02
MO Center= 4.2D-01, 1.8D-01, -1.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 3.159129 10 C pz 133 -2.525347 5 C pz
14 -1.924303 1 C s 304 -1.875415 11 C s
131 -1.830532 5 C px 411 1.812568 17 H s
307 -1.775214 11 C pz 249 -1.648302 9 C pz
217 -1.611148 8 C s 188 1.597892 7 C s
Vector 65 Occ=0.000000D+00 E= 9.296198D-02
MO Center= -1.8D+00, 4.3D-01, 2.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 6.143965 7 C s 217 5.559036 8 C s
304 -4.840159 11 C s 17 3.665584 1 C pz
160 -3.545169 6 C px 381 -3.516149 14 H s
44 -3.432674 2 C px 130 -2.970538 5 C s
277 -2.708022 10 C py 189 -2.235949 7 C px
Vector 66 Occ=0.000000D+00 E= 9.443463D-02
MO Center= -7.8D-01, 7.7D-01, -5.0D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.798191 1 C s 44 3.595296 2 C px
131 2.955582 5 C px 421 2.464920 18 H s
190 -2.377999 7 C py 46 2.280240 2 C pz
278 -2.199935 10 C pz 133 2.133680 5 C pz
381 -2.076096 14 H s 16 2.057942 1 C py
Vector 67 Occ=0.000000D+00 E= 1.006669D-01
MO Center= -1.3D+00, 1.1D-01, -3.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.367695 2 C s 304 15.236648 11 C s
188 -10.835721 7 C s 14 -9.888835 1 C s
159 -6.854471 6 C s 277 6.601630 10 C py
219 6.454560 8 C py 247 5.358241 9 C px
190 5.177175 7 C py 15 -4.775576 1 C px
Vector 68 Occ=0.000000D+00 E= 1.047024D-01
MO Center= 1.6D+00, 1.0D+00, 2.9D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 9.012270 8 C s 131 6.202264 5 C px
190 5.534096 7 C py 159 -4.834394 6 C s
160 -4.372263 6 C px 14 4.024963 1 C s
421 -3.878316 18 H s 304 3.659403 11 C s
219 3.606738 8 C py 44 3.272141 2 C px
Vector 69 Occ=0.000000D+00 E= 1.079740D-01
MO Center= -4.5D-01, 7.8D-01, 3.4D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.823478 6 C s 217 -10.722139 8 C s
189 6.607587 7 C px 131 -5.220372 5 C px
161 4.951684 6 C py 275 4.845742 10 C s
130 4.619916 5 C s 411 -4.511628 17 H s
190 -4.324353 7 C py 43 3.897337 2 C s
Vector 70 Occ=0.000000D+00 E= 1.164015D-01
MO Center= -3.0D-01, 6.1D-01, 2.6D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.759460 1 C s 217 17.124208 8 C s
188 14.092720 7 C s 304 -13.018330 11 C s
43 -12.563029 2 C s 160 -9.870388 6 C px
130 -6.237692 5 C s 44 5.948253 2 C px
132 -5.681253 5 C py 159 -5.386918 6 C s
Vector 71 Occ=0.000000D+00 E= 1.226733D-01
MO Center= 7.4D-01, 2.9D-01, 3.4D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 7.876025 7 C s 304 -7.184197 11 C s
160 -5.348440 6 C px 411 -4.606813 17 H s
246 -4.024175 9 C s 43 3.785469 2 C s
219 -3.677259 8 C py 130 -3.646089 5 C s
218 -3.424717 8 C px 451 3.195578 21 H s
Vector 72 Occ=0.000000D+00 E= 1.240827D-01
MO Center= 1.8D+00, -5.1D-02, 4.0D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 14.654160 7 C s 304 -14.725874 11 C s
218 10.706039 8 C px 159 9.966655 6 C s
431 -8.596679 19 H s 219 -8.279570 8 C py
43 8.067427 2 C s 14 -7.450629 1 C s
247 -7.291540 9 C px 246 -5.778101 9 C s
Vector 73 Occ=0.000000D+00 E= 1.290342D-01
MO Center= 8.7D-01, 6.9D-01, 2.6D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.111836 8 C s 411 5.967517 17 H s
161 -4.733502 6 C py 431 -4.216320 19 H s
218 3.967215 8 C px 159 -3.326595 6 C s
248 -3.162934 9 C py 44 -3.108806 2 C px
189 -3.033936 7 C px 391 -2.573922 15 H s
Vector 74 Occ=0.000000D+00 E= 1.316235D-01
MO Center= 1.9D+00, 1.2D+00, 4.2D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 11.307245 11 C s 190 10.945338 7 C py
188 -9.947923 7 C s 421 -9.598987 18 H s
43 -6.990377 2 C s 159 -6.571052 6 C s
248 6.224501 9 C py 219 5.592859 8 C py
277 4.678178 10 C py 441 4.653319 20 H s
Vector 75 Occ=0.000000D+00 E= 1.365467D-01
MO Center= 4.6D-01, -5.0D-02, 4.7D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 7.331150 8 C s 14 -5.324578 1 C s
441 -4.855799 20 H s 189 -4.566637 7 C px
44 -4.541072 2 C px 451 -4.205408 21 H s
248 -4.175918 9 C py 131 -3.598936 5 C px
246 3.287219 9 C s 160 -3.243304 6 C px
Vector 76 Occ=0.000000D+00 E= 1.396473D-01
MO Center= -1.5D-01, 5.0D-01, 2.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.962145 8 C s 159 -4.030015 6 C s
160 -3.078459 6 C px 401 -2.939318 16 H s
17 -2.672032 1 C pz 451 2.629425 21 H s
189 -2.596341 7 C px 381 2.577997 14 H s
190 2.234332 7 C py 277 2.110869 10 C py
Vector 77 Occ=0.000000D+00 E= 1.415701D-01
MO Center= -1.1D+00, 6.9D-01, 3.0D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 21.874976 1 C s 43 -14.849066 2 C s
188 -10.530322 7 C s 160 8.648752 6 C px
217 -6.561368 8 C s 44 6.265192 2 C px
304 4.775803 11 C s 130 4.647371 5 C s
411 4.544041 17 H s 131 -4.290756 5 C px
Vector 78 Occ=0.000000D+00 E= 1.466884D-01
MO Center= 2.4D-01, -5.5D-01, -5.2D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 14.852352 8 C s 159 -9.140247 6 C s
14 -7.879651 1 C s 189 -7.335347 7 C px
160 -6.875018 6 C px 190 5.437868 7 C py
391 4.303702 15 H s 304 4.251860 11 C s
219 3.888545 8 C py 246 3.339672 9 C s
Vector 79 Occ=0.000000D+00 E= 1.513128D-01
MO Center= -1.0D+00, 1.3D+00, -8.6D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.738376 1 C s 44 8.861607 2 C px
43 -6.820702 2 C s 217 -6.633689 8 C s
160 5.651032 6 C px 133 4.410722 5 C pz
401 4.088878 16 H s 15 4.024342 1 C px
162 -3.915662 6 C pz 451 -3.673887 21 H s
Vector 80 Occ=0.000000D+00 E= 1.525883D-01
MO Center= 5.6D-01, -1.0D-01, 2.1D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 7.933576 20 H s 247 -7.137133 9 C px
219 -6.286913 8 C py 248 6.103536 9 C py
217 -5.963887 8 C s 14 -5.921393 1 C s
44 -5.730815 2 C px 189 5.350562 7 C px
305 -4.887786 11 C px 131 -4.809757 5 C px
Vector 81 Occ=0.000000D+00 E= 1.602532D-01
MO Center= -6.5D-01, 1.9D-01, 3.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.571555 1 C s 43 -16.632916 2 C s
217 -8.406911 8 C s 44 7.217347 2 C px
160 6.880024 6 C px 188 -5.854969 7 C s
132 4.860051 5 C py 248 4.625905 9 C py
381 -4.205538 14 H s 15 4.127467 1 C px
Vector 82 Occ=0.000000D+00 E= 1.647532D-01
MO Center= 7.0D-01, -7.9D-01, -1.8D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.904337 2 C s 14 -13.338660 1 C s
188 8.255289 7 C s 304 -7.632180 11 C s
130 -6.323966 5 C s 217 6.308504 8 C s
218 6.304373 8 C px 431 -5.722620 19 H s
246 -5.324265 9 C s 305 5.268247 11 C px
Vector 83 Occ=0.000000D+00 E= 1.709441D-01
MO Center= -5.5D-01, 6.8D-01, 9.3D-03, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 9.627805 8 C s 219 8.043990 8 C py
188 -7.397946 7 C s 189 -7.075436 7 C px
159 -6.988773 6 C s 304 4.549949 11 C s
391 4.568320 15 H s 246 4.261948 9 C s
421 4.217694 18 H s 161 4.053633 6 C py
Vector 84 Occ=0.000000D+00 E= 1.728851D-01
MO Center= -5.2D-01, 2.4D-01, 6.4D-02, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 27.082899 8 C s 159 -19.904681 6 C s
160 -13.533144 6 C px 189 -11.340755 7 C px
190 10.239832 7 C py 275 -9.606454 10 C s
131 9.135574 5 C px 218 -9.034211 8 C px
130 -8.586059 5 C s 441 -8.589975 20 H s
Vector 85 Occ=0.000000D+00 E= 1.842596D-01
MO Center= -2.1D-01, 2.9D-01, 2.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 15.840291 1 C s 217 -13.122825 8 C s
188 -12.706043 7 C s 43 -9.945663 2 C s
161 8.102222 6 C py 44 7.829989 2 C px
159 7.637444 6 C s 218 7.044867 8 C px
411 -6.709467 17 H s 160 5.847029 6 C px
Vector 86 Occ=0.000000D+00 E= 1.873792D-01
MO Center= -1.2D-02, 4.6D-01, -1.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 34.575330 1 C s 43 -29.554053 2 C s
44 14.890524 2 C px 217 10.932844 8 C s
15 8.944993 1 C px 160 -7.279302 6 C px
159 -7.008690 6 C s 304 -5.871541 11 C s
131 4.659398 5 C px 218 -4.615869 8 C px
Vector 87 Occ=0.000000D+00 E= 1.910407D-01
MO Center= 8.8D-01, 4.9D-01, 2.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 24.384768 8 C s 159 -17.969309 6 C s
189 -15.517294 7 C px 304 9.376261 11 C s
275 -8.284876 10 C s 219 8.164671 8 C py
43 -7.286221 2 C s 190 7.249211 7 C py
131 -6.704384 5 C px 161 -6.305234 6 C py
Vector 88 Occ=0.000000D+00 E= 1.943652D-01
MO Center= 7.5D-01, 5.9D-01, 2.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.073923 1 C s 44 14.506810 2 C px
131 11.545791 5 C px 277 -7.460240 10 C py
130 -5.958679 5 C s 246 -4.999173 9 C s
43 -4.943322 2 C s 15 4.035717 1 C px
133 3.777628 5 C pz 247 3.222615 9 C px
Vector 89 Occ=0.000000D+00 E= 1.978010D-01
MO Center= 1.6D-01, 1.3D-01, 2.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -24.187676 2 C s 14 23.173680 1 C s
217 17.800010 8 C s 159 -10.164149 6 C s
131 -9.501163 5 C px 189 -9.216323 7 C px
44 8.378673 2 C px 304 -6.922608 11 C s
132 -4.975730 5 C py 247 -4.714505 9 C px
Vector 90 Occ=0.000000D+00 E= 2.016758D-01
MO Center= -2.8D-01, 1.2D-02, 4.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 23.950053 11 C s 188 -23.114978 7 C s
14 -21.129934 1 C s 43 20.454985 2 C s
277 12.634998 10 C py 276 11.239114 10 C px
246 10.970166 9 C s 219 10.535778 8 C py
130 7.961269 5 C s 160 7.323445 6 C px
Vector 91 Occ=0.000000D+00 E= 2.059201D-01
MO Center= 5.1D-01, 3.9D-01, 3.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -26.424935 8 C s 14 25.775936 1 C s
43 -25.502079 2 C s 159 17.086467 6 C s
188 -16.534161 7 C s 189 13.717983 7 C px
130 13.304896 5 C s 160 12.833128 6 C px
161 10.284253 6 C py 304 9.349509 11 C s
Vector 92 Occ=0.000000D+00 E= 2.143367D-01
MO Center= -1.0D+00, 6.0D-02, 1.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 28.367469 8 C s 159 -18.054190 6 C s
43 -15.462884 2 C s 14 13.800875 1 C s
189 -12.822688 7 C px 160 -11.313823 6 C px
130 -8.827427 5 C s 188 7.505574 7 C s
275 -7.141925 10 C s 161 -6.649545 6 C py
Vector 93 Occ=0.000000D+00 E= 2.166812D-01
MO Center= 4.1D-01, 2.7D-01, 7.8D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 25.859292 1 C s 44 17.063214 2 C px
278 -10.739630 10 C pz 133 9.786202 5 C pz
43 -9.456113 2 C s 131 8.602772 5 C px
217 -8.601409 8 C s 160 7.862702 6 C px
132 -6.400538 5 C py 15 6.104812 1 C px
Vector 94 Occ=0.000000D+00 E= 2.275353D-01
MO Center= -3.6D-01, 8.6D-01, -1.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 39.270900 8 C s 160 -24.833524 6 C px
188 19.672866 7 C s 159 -18.704015 6 C s
43 -15.642182 2 C s 189 -14.011713 7 C px
130 -11.974407 5 C s 276 -10.696362 10 C px
304 -9.669510 11 C s 161 -8.587651 6 C py
Vector 95 Occ=0.000000D+00 E= 2.410965D-01
MO Center= 3.5D-01, -4.8D-01, 7.4D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 8.257685 5 C px 133 5.154042 5 C pz
304 4.940437 11 C s 43 4.387583 2 C s
189 4.202059 7 C px 160 -4.128653 6 C px
277 4.043587 10 C py 305 3.980751 11 C px
247 3.824549 9 C px 190 3.761376 7 C py
Vector 96 Occ=0.000000D+00 E= 2.427538D-01
MO Center= -6.5D-01, 7.5D-01, 2.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 46.185345 8 C s 159 -29.814309 6 C s
160 -24.239697 6 C px 189 -19.335936 7 C px
130 -15.162956 5 C s 131 14.290772 5 C px
190 14.209427 7 C py 275 -12.066747 10 C s
14 10.548007 1 C s 188 9.805744 7 C s
Vector 97 Occ=0.000000D+00 E= 2.496952D-01
MO Center= 7.8D-01, 2.4D-01, -1.8D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -33.029443 8 C s 159 32.480413 6 C s
188 29.348727 7 C s 304 -29.353192 11 C s
14 -24.299257 1 C s 219 -23.083897 8 C py
43 20.139264 2 C s 189 18.432447 7 C px
246 -16.374319 9 C s 190 -15.473028 7 C py
Vector 98 Occ=0.000000D+00 E= 2.535274D-01
MO Center= 1.3D+00, 1.9D-01, 3.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 36.586719 8 C s 159 -30.839521 6 C s
189 -21.826333 7 C px 219 17.629896 8 C py
304 16.490854 11 C s 190 14.842159 7 C py
275 -12.853732 10 C s 131 11.783836 5 C px
188 -10.898864 7 C s 161 -10.826139 6 C py
Vector 99 Occ=0.000000D+00 E= 2.602341D-01
MO Center= 5.2D-01, 1.5D-03, 1.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 -44.665362 11 C s 188 43.012353 7 C s
219 -19.076976 8 C py 247 -16.942612 9 C px
159 15.964841 6 C s 277 -16.001856 10 C py
14 13.760728 1 C s 246 -12.627415 9 C s
248 -10.966170 9 C py 306 -10.019291 11 C py
Vector 100 Occ=0.000000D+00 E= 2.663787D-01
MO Center= 2.7D-01, -2.6D-01, -1.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 48.210521 7 C s 304 -42.216564 11 C s
217 35.393757 8 C s 160 -20.389529 6 C px
130 -16.805648 5 C s 132 -14.472673 5 C py
276 -14.470974 10 C px 248 -14.324804 9 C py
277 -13.648560 10 C py 247 -13.489010 9 C px
Vector 101 Occ=0.000000D+00 E= 2.730978D-01
MO Center= -1.2D+00, 2.2D-01, -1.9D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 28.905467 8 C s 188 23.888012 7 C s
160 -17.588044 6 C px 130 -15.811802 5 C s
159 -14.499506 6 C s 131 14.244189 5 C px
304 -13.968930 11 C s 43 11.640755 2 C s
189 -10.219164 7 C px 248 -9.508500 9 C py
Vector 102 Occ=0.000000D+00 E= 2.833028D-01
MO Center= 7.4D-01, 1.4D+00, 4.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 17.453910 7 C s 304 -17.070883 11 C s
131 11.592955 5 C px 160 -11.473984 6 C px
43 11.280216 2 C s 190 -11.131735 7 C py
130 -10.499764 5 C s 421 8.862916 18 H s
217 8.799343 8 C s 246 -7.986691 9 C s
Vector 103 Occ=0.000000D+00 E= 2.892169D-01
MO Center= 5.1D-01, -6.5D-01, 3.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 14.830282 7 C s 160 -13.362656 6 C px
131 11.858630 5 C px 217 10.312933 8 C s
304 -9.886427 11 C s 130 -9.347769 5 C s
246 -7.789014 9 C s 247 -7.773753 9 C px
441 6.665999 20 H s 14 -6.556286 1 C s
Vector 104 Occ=0.000000D+00 E= 2.914802D-01
MO Center= -5.8D-01, -3.6D-01, -7.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.536520 2 C s 14 -12.508396 1 C s
39 6.289982 2 C s 44 -5.114406 2 C px
72 -4.338476 3 O s 101 -4.256194 4 O s
15 -3.969178 1 C px 277 3.358490 10 C py
304 2.630303 11 C s 248 -2.417866 9 C py
Vector 105 Occ=0.000000D+00 E= 3.018995D-01
MO Center= -7.4D-01, 1.9D-01, -3.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 7.811542 8 C s 159 -6.628407 6 C s
218 -6.382137 8 C px 160 -6.250956 6 C px
131 5.947690 5 C px 247 4.813538 9 C px
43 4.359439 2 C s 219 4.140121 8 C py
248 -3.938258 9 C py 275 -3.634478 10 C s
Vector 106 Occ=0.000000D+00 E= 3.085127D-01
MO Center= -4.1D-01, -1.3D+00, 2.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 26.308725 1 C s 43 -15.709566 2 C s
159 -15.530187 6 C s 217 13.081455 8 C s
188 -11.922486 7 C s 44 11.440590 2 C px
190 9.566048 7 C py 219 8.562087 8 C py
247 8.417580 9 C px 304 8.241247 11 C s
Vector 107 Occ=0.000000D+00 E= 3.110603D-01
MO Center= 4.5D-01, -2.1D-01, 2.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 43.514730 8 C s 159 -29.418629 6 C s
189 -21.366358 7 C px 160 -17.397245 6 C px
161 -14.477872 6 C py 190 13.268918 7 C py
275 -13.025064 10 C s 219 10.515835 8 C py
130 -10.355930 5 C s 248 -9.911641 9 C py
Vector 108 Occ=0.000000D+00 E= 3.127236D-01
MO Center= 3.0D-01, -1.8D+00, -4.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.653806 1 C s 306 -5.267157 11 C py
304 -5.062893 11 C s 218 4.858538 8 C px
190 -4.755657 7 C py 132 -3.527563 5 C py
248 -3.502525 9 C py 160 3.429852 6 C px
188 3.438423 7 C s 450 -3.173397 21 H s
Vector 109 Occ=0.000000D+00 E= 3.174109D-01
MO Center= -8.3D-01, 5.1D-01, -5.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 23.670035 8 C s 14 22.692488 1 C s
43 -17.915399 2 C s 160 -14.169881 6 C px
159 -12.585302 6 C s 188 9.966594 7 C s
304 -9.989490 11 C s 218 -8.222132 8 C px
130 -7.491763 5 C s 189 -7.475392 7 C px
Vector 110 Occ=0.000000D+00 E= 3.212933D-01
MO Center= -5.5D-01, -9.1D-01, 2.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 10.872854 8 C s 159 -8.603487 6 C s
218 -7.608768 8 C px 304 7.520555 11 C s
160 -7.414317 6 C px 276 -6.163501 10 C px
362 -5.767302 13 O s 247 5.279110 9 C px
101 -5.034897 4 O s 189 -4.803837 7 C px
Vector 111 Occ=0.000000D+00 E= 3.243257D-01
MO Center= -4.4D-01, 7.3D-01, -2.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 29.456940 1 C s 43 -28.617409 2 C s
159 14.773696 6 C s 217 -13.710479 8 C s
218 10.971862 8 C px 160 10.213651 6 C px
131 -9.361526 5 C px 275 8.277569 10 C s
190 -8.069545 7 C py 277 -8.081358 10 C py
Vector 112 Occ=0.000000D+00 E= 3.304575D-01
MO Center= 6.5D-01, -7.8D-01, -2.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 35.216489 8 C s 160 -19.801419 6 C px
159 -18.988302 6 C s 43 -18.657537 2 C s
189 -13.544535 7 C px 218 -12.856047 8 C px
14 11.430960 1 C s 188 10.694075 7 C s
130 -8.550261 5 C s 275 -7.970850 10 C s
Vector 113 Occ=0.000000D+00 E= 3.396045D-01
MO Center= 1.0D-01, 2.9D-01, 3.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 21.865855 1 C s 217 -14.915036 8 C s
188 -14.473747 7 C s 160 12.646445 6 C px
304 12.191295 11 C s 132 11.758522 5 C py
43 -10.968313 2 C s 276 9.806720 10 C px
44 9.340544 2 C px 411 8.453889 17 H s
Vector 114 Occ=0.000000D+00 E= 3.418248D-01
MO Center= 5.2D-01, 4.5D-01, -7.7D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.952254 1 C s 44 10.588188 2 C px
248 -9.154002 9 C py 304 -8.965560 11 C s
43 -6.812581 2 C s 190 -6.645788 7 C py
131 6.504021 5 C px 217 6.441142 8 C s
161 6.199616 6 C py 132 -5.564318 5 C py
Vector 115 Occ=0.000000D+00 E= 3.539703D-01
MO Center= -4.2D-01, 1.6D-02, 6.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.432499 4 O s 131 7.723781 5 C px
276 -6.117084 10 C px 247 6.007601 9 C px
218 -5.758089 8 C px 441 -4.292786 20 H s
14 3.829780 1 C s 132 -3.832046 5 C py
431 3.489346 19 H s 184 -3.120656 7 C s
Vector 116 Occ=0.000000D+00 E= 3.555140D-01
MO Center= -3.2D-01, -3.5D-01, -4.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -17.427547 2 C s 14 17.152064 1 C s
217 -12.863092 8 C s 159 11.892156 6 C s
190 -10.283025 7 C py 362 -7.315092 13 O s
277 -7.134605 10 C py 305 -6.763133 11 C px
275 6.388165 10 C s 160 6.012876 6 C px
Vector 117 Occ=0.000000D+00 E= 3.591237D-01
MO Center= 1.2D+00, -6.2D-01, -4.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 23.741235 7 C s 14 -21.226557 1 C s
43 18.651527 2 C s 304 -18.647213 11 C s
217 17.149275 8 C s 248 -11.856538 9 C py
189 -10.488743 7 C px 44 -10.298163 2 C px
130 -9.802475 5 C s 218 7.790117 8 C px
Vector 118 Occ=0.000000D+00 E= 3.646536D-01
MO Center= 1.6D-01, -8.9D-01, 3.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.634928 2 C s 14 -13.618924 1 C s
188 7.574068 7 C s 190 -7.586230 7 C py
246 -7.348487 9 C s 277 -7.361149 10 C py
217 -7.246217 8 C s 101 6.805980 4 O s
304 -5.662908 11 C s 130 -5.630528 5 C s
Vector 119 Occ=0.000000D+00 E= 3.726659D-01
MO Center= 4.0D-01, -6.1D-01, -1.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 21.498443 8 C s 160 -14.077688 6 C px
159 -13.004366 6 C s 362 -12.530228 13 O s
247 12.404763 9 C px 218 -10.632028 8 C px
276 -10.582572 10 C px 219 9.215979 8 C py
304 8.691006 11 C s 441 -8.290236 20 H s
Vector 120 Occ=0.000000D+00 E= 3.832542D-01
MO Center= -4.7D-01, 6.1D-01, -3.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.235074 1 C s 44 11.500000 2 C px
188 -5.772366 7 C s 160 5.656577 6 C px
217 -4.979312 8 C s 271 4.609077 10 C s
43 -3.681339 2 C s 184 -3.427202 7 C s
101 -3.366436 4 O s 102 3.353451 4 O px
Vector 121 Occ=0.000000D+00 E= 3.898636D-01
MO Center= 3.9D-01, 2.6D-01, -1.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 7.744736 5 C px 304 -7.644810 11 C s
218 7.498358 8 C px 44 6.322555 2 C px
271 -6.161370 10 C s 43 5.538222 2 C s
188 5.542360 7 C s 247 -5.467282 9 C px
431 -4.116283 19 H s 130 -4.042203 5 C s
Vector 122 Occ=0.000000D+00 E= 4.013818D-01
MO Center= -1.5D+00, 2.0D-01, 1.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 25.247404 2 C s 14 -22.084356 1 C s
217 -18.801261 8 C s 160 13.230502 6 C px
44 -10.550507 2 C px 159 9.474505 6 C s
362 -9.479951 13 O s 304 8.321165 11 C s
450 7.605584 21 H s 188 -6.682996 7 C s
Vector 123 Occ=0.000000D+00 E= 4.224210D-01
MO Center= 1.9D-01, 3.0D-01, 2.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 17.833645 8 C s 160 -12.546516 6 C px
159 -11.051245 6 C s 190 8.513459 7 C py
44 -8.306687 2 C px 14 -7.343783 1 C s
218 -7.279024 8 C px 131 7.221341 5 C px
188 6.130456 7 C s 276 -5.729779 10 C px
Vector 124 Occ=0.000000D+00 E= 4.278197D-01
MO Center= 2.5D-01, -1.3D+00, 8.3D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.139818 2 C s 159 -12.408666 6 C s
217 11.809976 8 C s 14 -11.151033 1 C s
304 10.164440 11 C s 219 6.893329 8 C py
189 -6.812547 7 C px 190 6.745169 7 C py
276 6.472353 10 C px 101 6.367042 4 O s
Vector 125 Occ=0.000000D+00 E= 4.349049D-01
MO Center= -1.3D+00, 1.8D-01, -1.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 6.875721 5 C px 277 5.065424 10 C py
10 4.837351 1 C s 155 -4.219028 6 C s
160 -4.205608 6 C px 247 3.704379 9 C px
217 3.665949 8 C s 304 3.455543 11 C s
39 3.434891 2 C s 362 3.219164 13 O s
Vector 126 Occ=0.000000D+00 E= 4.415216D-01
MO Center= 1.4D-02, -2.4D-02, 1.5D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 17.488675 8 C s 188 12.341368 7 C s
160 -10.455305 6 C px 43 -10.076855 2 C s
130 -9.330053 5 C s 159 -8.893818 6 C s
277 -8.932514 10 C py 14 8.377416 1 C s
304 -8.016620 11 C s 126 6.746846 5 C s
Vector 127 Occ=0.000000D+00 E= 4.501574D-01
MO Center= -1.2D+00, 8.0D-01, -1.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 -7.889993 11 C s 188 7.694130 7 C s
72 6.070219 3 O s 131 5.922588 5 C px
217 5.588970 8 C s 242 -5.337736 9 C s
10 -5.292686 1 C s 248 -4.975636 9 C py
362 4.630326 13 O s 160 -4.278110 6 C px
Vector 128 Occ=0.000000D+00 E= 4.545406D-01
MO Center= 8.4D-01, 8.5D-01, 2.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 13.073994 11 C s 188 -10.540169 7 C s
242 6.147719 9 C s 247 6.047961 9 C px
217 -6.011895 8 C s 132 5.038107 5 C py
130 4.621167 5 C s 219 4.514503 8 C py
160 4.363500 6 C px 248 4.344515 9 C py
Vector 129 Occ=0.000000D+00 E= 4.771711D-01
MO Center= 4.9D-02, 5.3D-01, -1.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 8.223070 8 C s 14 -6.868326 1 C s
43 5.613319 2 C s 160 -5.533448 6 C px
189 -5.180009 7 C px 155 -4.547085 6 C s
159 -4.291996 6 C s 277 3.850240 10 C py
304 3.616303 11 C s 72 -3.395460 3 O s
Vector 130 Occ=0.000000D+00 E= 4.777292D-01
MO Center= -2.1D-01, 1.1D-01, 1.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.775757 2 C s 14 -11.569075 1 C s
217 -8.968457 8 C s 160 7.347819 6 C px
72 -5.796730 3 O s 131 -5.500255 5 C px
155 5.287772 6 C s 159 4.820656 6 C s
101 -4.477604 4 O s 305 4.408112 11 C px
Vector 131 Occ=0.000000D+00 E= 4.868593D-01
MO Center= 1.4D-01, 2.3D-01, 1.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -29.709940 2 C s 14 29.157097 1 C s
217 25.372894 8 C s 160 -13.014073 6 C px
159 -10.852534 6 C s 44 10.456028 2 C px
188 10.314111 7 C s 304 -9.057050 11 C s
126 8.293508 5 C s 189 -7.037511 7 C px
Vector 132 Occ=0.000000D+00 E= 4.970637D-01
MO Center= 1.3D+00, -1.3D-01, 2.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 14.967292 11 C s 43 13.754376 2 C s
14 -10.600696 1 C s 188 -10.603879 7 C s
300 8.321164 11 C s 247 6.122373 9 C px
131 6.084673 5 C px 126 -5.720671 5 C s
333 -5.747596 12 O s 132 4.894656 5 C py
Vector 133 Occ=0.000000D+00 E= 5.045592D-01
MO Center= 5.7D-01, 3.8D-01, 3.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 20.474488 8 C s 159 -17.642018 6 C s
43 -10.980930 2 C s 300 10.305495 11 C s
14 9.866233 1 C s 189 -9.044433 7 C px
190 7.861985 7 C py 160 -7.540586 6 C px
219 7.555818 8 C py 161 -7.365859 6 C py
Vector 134 Occ=0.000000D+00 E= 5.079008D-01
MO Center= -2.8D-01, 3.2D-01, 2.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.772072 1 C s 43 -10.366164 2 C s
217 9.245749 8 C s 126 -7.890981 5 C s
159 -5.737322 6 C s 161 -5.697471 6 C py
190 5.379474 7 C py 277 -4.893689 10 C py
188 4.661903 7 C s 44 4.222264 2 C px
Vector 135 Occ=0.000000D+00 E= 5.169739D-01
MO Center= -4.7D-01, 6.6D-01, 1.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 21.977421 7 C s 304 -15.177845 11 C s
217 11.815518 8 C s 14 -11.204107 1 C s
43 10.190056 2 C s 130 -9.424494 5 C s
160 -9.385256 6 C px 131 8.333939 5 C px
10 -8.067538 1 C s 246 -7.835556 9 C s
Vector 136 Occ=0.000000D+00 E= 5.336058D-01
MO Center= 1.5D+00, 3.2D-01, 2.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 12.663541 9 C s 213 -9.535607 8 C s
184 7.256694 7 C s 271 -7.077856 10 C s
155 -6.444731 6 C s 101 6.257620 4 O s
131 6.162796 5 C px 190 -5.677750 7 C py
218 5.500099 8 C px 160 -5.197877 6 C px
Vector 137 Occ=0.000000D+00 E= 5.372594D-01
MO Center= -2.5D-01, 2.4D-01, 3.7D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 16.011106 11 C s 188 -13.198355 7 C s
39 8.100708 2 C s 219 6.836065 8 C py
14 -6.043446 1 C s 247 5.676752 9 C px
159 -5.365725 6 C s 10 -4.805677 1 C s
246 4.165054 9 C s 132 4.107910 5 C py
Vector 138 Occ=0.000000D+00 E= 5.470000D-01
MO Center= -1.7D+00, 2.9D-01, -2.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 7.938722 7 C s 304 -7.874055 11 C s
10 -6.220395 1 C s 159 5.291326 6 C s
219 -4.291993 8 C py 300 -3.686371 11 C s
247 -3.580228 9 C px 11 2.899276 1 C px
189 2.744568 7 C px 246 -2.749909 9 C s
Vector 139 Occ=0.000000D+00 E= 5.535131D-01
MO Center= -3.3D-01, 6.0D-01, -2.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.274293 1 C s 14 -5.591122 1 C s
131 -5.292219 5 C px 184 -4.089095 7 C s
44 -3.846114 2 C px 126 -3.815586 5 C s
217 -3.756957 8 C s 43 3.362561 2 C s
130 3.314555 5 C s 155 3.319565 6 C s
Vector 140 Occ=0.000000D+00 E= 5.541629D-01
MO Center= -2.1D+00, 7.4D-01, 5.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 -9.672809 11 C s 188 9.482130 7 C s
159 5.970922 6 C s 219 -4.744953 8 C py
10 4.628088 1 C s 39 -4.405186 2 C s
247 -4.013670 9 C px 14 -3.586405 1 C s
275 3.454299 10 C s 380 -3.389894 14 H s
Vector 141 Occ=0.000000D+00 E= 5.615638D-01
MO Center= -6.5D-02, 3.2D-01, 2.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 21.482306 8 C s 159 -16.692389 6 C s
39 -11.312238 2 C s 189 -10.413265 7 C px
14 7.883421 1 C s 275 -7.069309 10 C s
190 6.906777 7 C py 219 6.909729 8 C py
300 6.938146 11 C s 161 -6.694599 6 C py
Vector 142 Occ=0.000000D+00 E= 5.655868D-01
MO Center= 1.2D+00, 4.9D-01, 7.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 15.069905 11 C s 188 -11.435716 7 C s
14 -8.607277 1 C s 159 -8.060230 6 C s
219 6.972494 8 C py 10 -5.649353 1 C s
44 -5.442878 2 C px 217 5.335097 8 C s
246 5.146188 9 C s 132 4.939387 5 C py
Vector 143 Occ=0.000000D+00 E= 5.782031D-01
MO Center= -1.3D+00, 4.5D-01, 5.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 21.351040 8 C s 39 14.113531 2 C s
188 11.200363 7 C s 159 -10.597534 6 C s
160 -10.387260 6 C px 189 -8.411629 7 C px
161 -7.794011 6 C py 14 -6.808553 1 C s
450 -6.510305 21 H s 10 -6.409575 1 C s
Vector 144 Occ=0.000000D+00 E= 5.841012D-01
MO Center= -1.2D+00, 7.0D-01, -8.4D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -8.050121 8 C s 14 7.983219 1 C s
126 7.789297 5 C s 39 -6.439792 2 C s
159 5.620396 6 C s 44 5.410849 2 C px
277 -5.111709 10 C py 190 -4.625688 7 C py
189 3.687825 7 C px 219 -3.651436 8 C py
Vector 145 Occ=0.000000D+00 E= 5.986448D-01
MO Center= 6.7D-01, 1.1D+00, 2.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 12.059856 7 C s 43 11.669295 2 C s
304 -11.595901 11 C s 14 -10.794254 1 C s
155 9.962908 6 C s 184 -9.555385 7 C s
159 6.604066 6 C s 213 6.408453 8 C s
219 -5.818541 8 C py 271 -5.503198 10 C s
Vector 146 Occ=0.000000D+00 E= 6.071631D-01
MO Center= 4.8D-01, 4.1D-01, 2.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 6.667187 11 C s 217 5.750475 8 C s
43 5.549799 2 C s 131 5.406272 5 C px
44 4.642454 2 C px 304 -3.951235 11 C s
160 -3.298662 6 C px 218 3.274172 8 C px
132 -3.106699 5 C py 188 2.815308 7 C s
Vector 147 Occ=0.000000D+00 E= 6.130439D-01
MO Center= 5.2D-01, 2.5D-01, 4.9D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.446216 1 C s 39 5.377204 2 C s
300 -5.332316 11 C s 43 -4.991546 2 C s
44 4.942405 2 C px 242 4.845209 9 C s
184 -4.719397 7 C s 159 -4.593256 6 C s
126 -4.154211 5 C s 218 -3.924586 8 C px
Vector 148 Occ=0.000000D+00 E= 6.253592D-01
MO Center= 1.3D+00, 7.2D-01, 2.1D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 11.601614 8 C s 159 -9.709434 6 C s
43 -7.410593 2 C s 213 -6.898161 8 C s
304 6.329800 11 C s 219 5.495593 8 C py
189 -5.451544 7 C px 126 -5.365490 5 C s
39 -5.222284 2 C s 184 5.149811 7 C s
Vector 149 Occ=0.000000D+00 E= 6.324447D-01
MO Center= 5.2D-01, 2.2D-01, 3.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.893671 1 C s 43 -11.598976 2 C s
213 -10.977634 8 C s 217 10.728523 8 C s
184 9.082795 7 C s 242 7.426043 9 C s
160 -7.011486 6 C px 450 -6.692102 21 H s
271 -5.774854 10 C s 155 5.157326 6 C s
Vector 150 Occ=0.000000D+00 E= 6.362836D-01
MO Center= -1.0D-01, 1.9D-01, 7.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.227832 1 C s 126 8.041509 5 C s
14 7.321037 1 C s 184 6.805357 7 C s
155 -6.641251 6 C s 39 -6.505537 2 C s
300 4.865869 11 C s 43 -4.090932 2 C s
159 -4.011729 6 C s 213 -3.892433 8 C s
Vector 151 Occ=0.000000D+00 E= 6.399123D-01
MO Center= 3.3D-01, 1.7D-01, 7.2D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.328353 1 C s 43 -13.112979 2 C s
304 -10.532332 11 C s 188 10.467181 7 C s
300 -7.091779 11 C s 217 6.896272 8 C s
39 -6.379046 2 C s 44 5.117425 2 C px
450 -5.056073 21 H s 362 4.950175 13 O s
Vector 152 Occ=0.000000D+00 E= 6.442734D-01
MO Center= 1.2D+00, 8.1D-01, 5.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 11.684423 11 C s 131 9.598365 5 C px
159 -9.286852 6 C s 190 9.320164 7 C py
247 7.806481 9 C px 188 -7.178471 7 C s
218 -6.808320 8 C px 160 -6.386516 6 C px
43 5.776343 2 C s 217 5.332796 8 C s
Vector 153 Occ=0.000000D+00 E= 6.493583D-01
MO Center= 2.4D-01, 3.1D-01, 1.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.144172 1 C s 43 -13.577521 2 C s
304 -11.966708 11 C s 159 11.893718 6 C s
217 -10.725602 8 C s 190 -10.344650 7 C py
160 8.080085 6 C px 10 6.953002 1 C s
213 6.735260 8 C s 155 -6.667567 6 C s
Vector 154 Occ=0.000000D+00 E= 6.566043D-01
MO Center= -9.9D-01, 6.1D-01, -1.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 26.576799 1 C s 43 -17.610751 2 C s
217 9.748001 8 C s 159 -9.356402 6 C s
44 8.121714 2 C px 188 -7.838864 7 C s
190 7.648179 7 C py 10 7.369133 1 C s
304 6.771200 11 C s 160 -5.946924 6 C px
Vector 155 Occ=0.000000D+00 E= 6.706957D-01
MO Center= 1.4D+00, 1.0D+00, 2.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 10.462663 8 C px 14 9.534137 1 C s
161 -9.274161 6 C py 184 -7.407704 7 C s
304 -7.008880 11 C s 188 6.433685 7 C s
242 6.360988 9 C s 247 -6.082886 9 C px
43 -5.558682 2 C s 430 -5.328665 19 H s
Vector 156 Occ=0.000000D+00 E= 6.735594D-01
MO Center= 6.6D-01, -6.7D-03, -4.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 12.771949 8 C s 43 12.502775 2 C s
14 -10.968103 1 C s 159 -7.383148 6 C s
189 -7.225720 7 C px 160 -6.654934 6 C px
248 -5.897382 9 C py 242 5.617342 9 C s
131 5.417631 5 C px 126 -5.308275 5 C s
Vector 157 Occ=0.000000D+00 E= 6.766869D-01
MO Center= 1.1D+00, -1.4D-01, 5.0D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 14.068032 8 C s 14 13.549633 1 C s
159 -10.762518 6 C s 219 9.713411 8 C py
189 -9.545523 7 C px 39 -9.331355 2 C s
43 -7.676257 2 C s 126 -7.680624 5 C s
247 7.509888 9 C px 131 7.389127 5 C px
Vector 158 Occ=0.000000D+00 E= 6.786104D-01
MO Center= 3.2D-01, 6.4D-01, -2.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 16.251896 8 C s 159 -12.012609 6 C s
213 -11.356287 8 C s 189 -8.901502 7 C px
155 5.993393 6 C s 39 5.714758 2 C s
160 -5.121649 6 C px 132 -4.967651 5 C py
219 4.788552 8 C py 275 -4.715710 10 C s
Vector 159 Occ=0.000000D+00 E= 6.928467D-01
MO Center= 1.1D+00, 5.9D-02, 2.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.948205 5 C s 188 10.202100 7 C s
300 9.295053 11 C s 242 9.199135 9 C s
248 -8.164096 9 C py 184 -7.952999 7 C s
43 -7.742912 2 C s 304 -7.036474 11 C s
218 -6.988578 8 C px 276 -6.512035 10 C px
Vector 160 Occ=0.000000D+00 E= 6.947528D-01
MO Center= 6.1D-01, 5.5D-01, -9.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.567655 1 C s 43 -12.444246 2 C s
155 7.053407 6 C s 44 5.671354 2 C px
213 -4.891039 8 C s 131 -4.502813 5 C px
161 4.456253 6 C py 271 4.081226 10 C s
217 -3.987337 8 C s 218 -3.867015 8 C px
Vector 161 Occ=0.000000D+00 E= 7.026955D-01
MO Center= 7.6D-01, 6.9D-01, 2.1D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -6.268971 8 C s 155 5.794502 6 C s
126 -4.962914 5 C s 131 -4.261407 5 C px
271 4.233941 10 C s 450 4.192674 21 H s
39 -4.070250 2 C s 188 -3.806673 7 C s
300 -3.576547 11 C s 10 3.535562 1 C s
Vector 162 Occ=0.000000D+00 E= 7.092233D-01
MO Center= 9.3D-01, -2.0D-01, 3.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 16.522923 11 C s 362 -9.800560 13 O s
242 9.732437 9 C s 271 -9.705351 10 C s
184 -9.562990 7 C s 450 6.713441 21 H s
277 -5.816299 10 C py 190 -5.190814 7 C py
126 -4.396007 5 C s 296 -4.318483 11 C s
Vector 163 Occ=0.000000D+00 E= 7.188981D-01
MO Center= 1.2D+00, 5.9D-02, 1.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 18.794554 8 C s 160 -15.206266 6 C px
188 14.495173 7 C s 213 -10.625891 8 C s
304 -10.599391 11 C s 130 -10.065297 5 C s
300 -9.760289 11 C s 276 -8.780543 10 C px
159 -8.516071 6 C s 218 -8.384255 8 C px
Vector 164 Occ=0.000000D+00 E= 7.255188D-01
MO Center= 4.6D-02, 1.4D-01, -8.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.304533 2 C s 126 4.998335 5 C s
271 4.946664 10 C s 155 -4.531596 6 C s
362 4.405637 13 O s 131 4.305643 5 C px
184 4.025196 7 C s 450 -3.493062 21 H s
217 3.422239 8 C s 10 -3.305167 1 C s
Vector 165 Occ=0.000000D+00 E= 7.417358D-01
MO Center= -3.2D-01, 4.7D-02, 2.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.848620 1 C s 43 -9.077231 2 C s
304 -8.353884 11 C s 188 6.778607 7 C s
10 -6.181128 1 C s 271 5.880504 10 C s
242 -5.786587 9 C s 217 5.179542 8 C s
362 4.717338 13 O s 160 -4.481772 6 C px
Vector 166 Occ=0.000000D+00 E= 7.523208D-01
MO Center= 6.1D-01, -1.3D-01, -9.7D-03, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.697848 2 C s 131 7.172261 5 C px
271 -6.365038 10 C s 155 5.422500 6 C s
10 -4.026295 1 C s 242 -3.822019 9 C s
159 -3.759049 6 C s 301 3.708124 11 C px
130 -3.656396 5 C s 217 3.650062 8 C s
Vector 167 Occ=0.000000D+00 E= 7.560665D-01
MO Center= 1.2D+00, -6.9D-02, 1.3D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.983291 1 C s 43 -7.118953 2 C s
217 -6.415072 8 C s 271 -5.363743 10 C s
450 5.075328 21 H s 160 5.037745 6 C px
188 -3.728168 7 C s 159 3.150613 6 C s
302 2.986464 11 C py 130 2.926264 5 C s
Vector 168 Occ=0.000000D+00 E= 7.644324D-01
MO Center= 4.4D-01, -8.6D-01, 2.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 8.471098 11 C s 188 -7.849924 7 C s
14 7.707199 1 C s 302 -7.496893 11 C py
184 6.417877 7 C s 273 -6.007601 10 C py
272 -5.562014 10 C px 43 -5.411558 2 C s
243 -5.044562 9 C px 215 -4.416210 8 C py
Vector 169 Occ=0.000000D+00 E= 7.743643D-01
MO Center= -6.6D-01, 1.5D-01, 1.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 20.790570 8 C s 159 -13.840361 6 C s
10 -13.472667 1 C s 160 -13.085793 6 C px
190 9.655468 7 C py 39 8.683247 2 C s
304 8.352974 11 C s 218 -7.997310 8 C px
189 -7.604883 7 C px 102 -7.435690 4 O px
Vector 170 Occ=0.000000D+00 E= 7.845761D-01
MO Center= -5.4D-01, 3.9D-01, 8.2D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 8.671607 7 C s 304 -8.178391 11 C s
242 8.062804 9 C s 126 7.830507 5 C s
271 -7.117038 10 C s 213 -5.452619 8 C s
190 -5.307302 7 C py 132 -5.184052 5 C py
39 -5.039251 2 C s 276 -4.971858 10 C px
Vector 171 Occ=0.000000D+00 E= 8.007771D-01
MO Center= 1.3D+00, 6.9D-01, 2.8D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.475112 5 C s 242 10.408171 9 C s
159 9.560887 6 C s 188 7.890518 7 C s
271 -7.802956 10 C s 304 -7.815901 11 C s
39 7.361514 2 C s 184 7.275779 7 C s
155 -6.915833 6 C s 217 -6.350950 8 C s
Vector 172 Occ=0.000000D+00 E= 8.030643D-01
MO Center= 1.1D+00, 2.9D-01, 1.6D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -10.420050 6 C s 126 9.985771 5 C s
271 -8.238637 10 C s 14 -5.698100 1 C s
188 5.679382 7 C s 184 5.567801 7 C s
159 5.393791 6 C s 247 -5.205850 9 C px
304 -4.993498 11 C s 213 -4.885462 8 C s
Vector 173 Occ=0.000000D+00 E= 8.226102D-01
MO Center= 5.9D-01, 5.9D-01, 2.1D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 17.712293 8 C s 126 13.299482 5 C s
159 -10.442152 6 C s 160 -10.461808 6 C px
101 -9.965459 4 O s 39 8.557559 2 C s
189 -8.099358 7 C px 10 -6.766220 1 C s
271 -6.793410 10 C s 14 -6.604134 1 C s
Vector 174 Occ=0.000000D+00 E= 8.406678D-01
MO Center= -4.8D-01, 9.3D-02, 6.1D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -9.465337 10 C s 101 8.877539 4 O s
217 8.652214 8 C s 39 -5.611585 2 C s
160 -5.573541 6 C px 10 4.470508 1 C s
43 -4.361861 2 C s 185 4.184302 7 C px
41 4.074650 2 C py 156 3.976841 6 C px
Vector 175 Occ=0.000000D+00 E= 8.608092D-01
MO Center= -1.1D+00, 1.2D-01, 3.1D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.671384 2 C s 14 -6.938757 1 C s
188 5.111921 7 C s 10 4.896176 1 C s
300 -3.924782 11 C s 304 -3.450657 11 C s
40 3.373284 2 C px 242 -3.314373 9 C s
271 3.282427 10 C s 450 -2.795667 21 H s
Vector 176 Occ=0.000000D+00 E= 8.664736D-01
MO Center= -9.2D-02, -2.7D-01, 1.7D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 14.613771 8 C s 188 12.335110 7 C s
304 -10.424381 11 C s 43 -9.871212 2 C s
39 -9.296616 2 C s 160 -8.996844 6 C px
362 8.974259 13 O s 10 7.202635 1 C s
301 7.202422 11 C px 300 -5.056144 11 C s
Vector 177 Occ=0.000000D+00 E= 8.749977D-01
MO Center= -1.9D+00, 4.6D-02, -9.0D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.530050 2 C s 10 5.840994 1 C s
450 5.724398 21 H s 101 -5.436772 4 O s
14 -5.332757 1 C s 362 -5.028281 13 O s
131 4.822312 5 C px 155 3.645982 6 C s
40 3.462384 2 C px 104 3.305324 4 O pz
Vector 178 Occ=0.000000D+00 E= 8.873607D-01
MO Center= -1.0D+00, 2.7D-01, -4.7D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 -8.215501 10 C px 128 8.163623 5 C py
155 -6.789185 6 C s 217 6.615779 8 C s
242 5.595861 9 C s 159 -4.941931 6 C s
304 4.648253 11 C s 300 4.302071 11 C s
160 -4.063446 6 C px 184 3.884759 7 C s
Vector 179 Occ=0.000000D+00 E= 8.921939D-01
MO Center= 3.5D-01, -4.1D-01, 2.4D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.200809 6 C s 217 -5.106564 8 C s
14 4.861627 1 C s 159 3.668300 6 C s
160 3.648311 6 C px 126 -3.587180 5 C s
301 3.557022 11 C px 271 3.486779 10 C s
44 3.397119 2 C px 128 -3.398093 5 C py
Vector 180 Occ=0.000000D+00 E= 8.992279D-01
MO Center= 6.8D-01, 2.4D-01, 1.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 14.348585 10 C s 155 -8.164870 6 C s
300 -7.694584 11 C s 126 5.488581 5 C s
242 -5.441602 9 C s 243 5.241134 9 C px
273 -4.774351 10 C py 301 -4.688310 11 C px
131 -4.200360 5 C px 186 -4.061293 7 C py
Vector 181 Occ=0.000000D+00 E= 9.385288D-01
MO Center= 2.0D-01, 2.1D-01, 1.8D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 9.978727 8 C s 271 9.353814 10 C s
14 7.746776 1 C s 155 -7.714107 6 C s
43 -6.878589 2 C s 39 -6.555682 2 C s
128 5.814703 5 C py 101 5.442859 4 O s
188 5.396252 7 C s 160 -5.188834 6 C px
Vector 182 Occ=0.000000D+00 E= 9.557237D-01
MO Center= -7.9D-01, -5.7D-02, 8.6D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 7.394147 8 C s 188 6.400755 7 C s
160 -5.829545 6 C px 131 5.407889 5 C px
304 -4.468087 11 C s 101 -4.300883 4 O s
130 -4.041674 5 C s 276 -3.854389 10 C px
132 -3.631210 5 C py 242 3.577885 9 C s
Vector 183 Occ=0.000000D+00 E= 9.590398D-01
MO Center= 2.5D-01, 3.3D-01, 2.2D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.429973 4 O s 272 5.658362 10 C px
242 -5.619690 9 C s 14 5.358399 1 C s
243 5.090535 9 C px 128 -4.966789 5 C py
156 -4.848319 6 C px 127 4.485373 5 C px
214 -4.361163 8 C px 304 -4.172515 11 C s
Vector 184 Occ=0.000000D+00 E= 9.683642D-01
MO Center= -3.7D-01, 5.4D-01, 2.6D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.744031 5 C s 273 -7.567268 10 C py
127 6.758875 5 C px 271 -6.027853 10 C s
272 5.087123 10 C px 128 -4.997954 5 C py
188 4.417810 7 C s 362 -4.359520 13 O s
304 -3.651555 11 C s 450 3.370013 21 H s
Vector 185 Occ=0.000000D+00 E= 9.824491D-01
MO Center= 5.6D-01, 2.9D-01, 1.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -7.508872 9 C s 126 7.413203 5 C s
272 6.235875 10 C px 217 4.966252 8 C s
213 4.888512 8 C s 243 4.389118 9 C px
101 -3.972427 4 O s 188 3.769863 7 C s
160 -3.632799 6 C px 214 -3.623354 8 C px
Vector 186 Occ=0.000000D+00 E= 9.858775D-01
MO Center= -1.4D-01, 6.1D-01, 1.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.281497 5 C s 43 -7.411421 2 C s
14 6.669240 1 C s 271 -5.718503 10 C s
242 -5.585745 9 C s 272 5.238029 10 C px
128 -5.174915 5 C py 217 4.259465 8 C s
156 -4.164759 6 C px 159 -4.077553 6 C s
Vector 187 Occ=0.000000D+00 E= 1.013632D+00
MO Center= 2.1D-01, -4.1D-01, 1.6D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 10.496768 10 C px 188 6.996674 7 C s
301 -6.219581 11 C px 128 -6.077937 5 C py
101 -5.698107 4 O s 304 -5.620529 11 C s
243 5.584015 9 C px 126 5.321529 5 C s
362 -5.286643 13 O s 217 5.219981 8 C s
Vector 188 Occ=0.000000D+00 E= 1.025664D+00
MO Center= -1.2D+00, 7.6D-02, 2.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.145655 2 C s 14 -6.870751 1 C s
39 5.074421 2 C s 300 4.555261 11 C s
126 4.248069 5 C s 304 -4.031736 11 C s
101 -3.925979 4 O s 272 3.896037 10 C px
159 3.815077 6 C s 10 -3.770199 1 C s
Vector 189 Occ=0.000000D+00 E= 1.028558D+00
MO Center= 4.2D-01, -1.5D-02, 1.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.025817 7 C s 213 -4.488643 8 C s
242 4.186482 9 C s 271 -4.186906 10 C s
300 3.964150 11 C s 214 3.638017 8 C px
155 -2.979371 6 C s 186 -2.936806 7 C py
243 -2.831831 9 C px 329 -2.431420 12 O s
Vector 190 Occ=0.000000D+00 E= 1.033604D+00
MO Center= -1.5D-01, -3.1D-01, 4.0D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 14.098499 10 C s 184 -10.117329 7 C s
126 -7.955542 5 C s 213 7.555037 8 C s
155 6.446157 6 C s 300 -6.204188 11 C s
304 -5.663316 11 C s 43 -5.565990 2 C s
242 -5.385948 9 C s 186 4.935902 7 C py
Vector 191 Occ=0.000000D+00 E= 1.036604D+00
MO Center= -2.0D-01, 3.0D-01, 6.5D-03, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 11.727546 5 C s 272 10.487487 10 C px
128 -8.605999 5 C py 242 -8.427855 9 C s
273 -8.021913 10 C py 155 6.463288 6 C s
184 -5.568517 7 C s 301 -4.088671 11 C px
243 3.497415 9 C px 186 3.424259 7 C py
Vector 192 Occ=0.000000D+00 E= 1.064145D+00
MO Center= 5.4D-01, 1.7D-01, 4.3D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.014045 5 C s 39 3.851769 2 C s
101 -3.401523 4 O s 300 -2.966673 11 C s
97 -2.626949 4 O s 155 -2.599527 6 C s
273 -2.089889 10 C py 333 2.074516 12 O s
217 2.058331 8 C s 131 2.025149 5 C px
Vector 193 Occ=0.000000D+00 E= 1.066408D+00
MO Center= 1.0D+00, -5.0D-01, 9.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 4.985591 10 C s 300 -3.982618 11 C s
101 -3.329599 4 O s 217 3.344172 8 C s
184 -2.363875 7 C s 243 2.081544 9 C px
362 2.023385 13 O s 10 1.997717 1 C s
333 1.911068 12 O s 245 1.849762 9 C pz
Vector 194 Occ=0.000000D+00 E= 1.081546D+00
MO Center= -8.9D-01, -2.5D-01, 1.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 5.798010 5 C px 213 4.308399 8 C s
155 3.141352 6 C s 271 -2.972258 10 C s
272 -2.821228 10 C px 159 -2.743104 6 C s
160 -2.738655 6 C px 44 2.703643 2 C px
184 -2.687470 7 C s 217 2.679687 8 C s
Vector 195 Occ=0.000000D+00 E= 1.090048D+00
MO Center= 8.9D-01, 3.9D-01, 2.3D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.395180 1 C s 43 -8.284473 2 C s
271 -6.444947 10 C s 242 6.213754 9 C s
304 -4.682890 11 C s 44 4.435433 2 C px
126 4.131618 5 C s 155 3.475764 6 C s
358 -3.446566 13 O s 188 2.545930 7 C s
Vector 196 Occ=0.000000D+00 E= 1.095363D+00
MO Center= 1.9D-01, -8.8D-01, -1.9D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 13.760198 8 C s 242 -11.910552 9 C s
159 -9.883540 6 C s 300 9.757390 11 C s
272 8.045715 10 C px 160 -6.605435 6 C px
189 -6.374497 7 C px 219 4.763788 8 C py
273 4.533875 10 C py 243 4.257252 9 C px
Vector 197 Occ=0.000000D+00 E= 1.100808D+00
MO Center= 2.6D-01, 6.4D-01, -2.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 12.918774 5 C s 155 -7.956938 6 C s
184 6.893112 7 C s 43 -6.199087 2 C s
14 6.125306 1 C s 213 -5.687843 8 C s
271 -5.478950 10 C s 273 -3.847523 10 C py
72 -3.658619 3 O s 44 3.616085 2 C px
Vector 198 Occ=0.000000D+00 E= 1.109420D+00
MO Center= -2.9D-01, 7.5D-01, -2.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.599154 5 C s 271 -5.838414 10 C s
72 -4.397728 3 O s 217 -4.285067 8 C s
184 3.841516 7 C s 14 3.592093 1 C s
159 3.421605 6 C s 155 -3.217494 6 C s
44 2.926389 2 C px 189 2.910763 7 C px
Vector 199 Occ=0.000000D+00 E= 1.118100D+00
MO Center= -9.6D-01, 6.7D-01, -4.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.481501 5 C s 273 -6.495252 10 C py
127 5.899608 5 C px 217 -4.588233 8 C s
72 4.427223 3 O s 300 -4.412534 11 C s
159 4.330717 6 C s 304 -4.042719 11 C s
155 -3.893873 6 C s 39 -3.523017 2 C s
Vector 200 Occ=0.000000D+00 E= 1.122304D+00
MO Center= -1.8D-01, 5.2D-01, 5.5D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.245592 5 C s 273 -8.587232 10 C py
271 -8.521146 10 C s 127 8.248875 5 C px
43 -7.841970 2 C s 300 -7.123902 11 C s
155 -6.653838 6 C s 14 6.422356 1 C s
157 4.311111 6 C py 362 -3.067114 13 O s
Vector 201 Occ=0.000000D+00 E= 1.135098D+00
MO Center= -1.2D-01, 1.3D-01, 3.4D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -22.027055 9 C s 213 21.365270 8 C s
184 -19.019551 7 C s 155 17.760802 6 C s
271 14.077222 10 C s 126 -10.575267 5 C s
214 -10.109560 8 C px 244 -8.482768 9 C py
186 8.377529 7 C py 127 -7.875429 5 C px
Vector 202 Occ=0.000000D+00 E= 1.143144D+00
MO Center= -5.5D-01, 9.9D-01, -3.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.952550 7 C s 10 -6.297810 1 C s
155 -5.988223 6 C s 126 5.711827 5 C s
188 4.777690 7 C s 271 -4.658933 10 C s
304 -4.152680 11 C s 213 -3.812352 8 C s
130 -3.481415 5 C s 131 3.418201 5 C px
Vector 203 Occ=0.000000D+00 E= 1.146885D+00
MO Center= -8.1D-02, -1.1D+00, -9.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -15.638309 7 C s 155 15.258927 6 C s
242 -15.084316 9 C s 213 14.804220 8 C s
271 8.153661 10 C s 126 -7.420713 5 C s
214 -7.164148 8 C px 186 6.622468 7 C py
272 5.531614 10 C px 244 -5.027889 9 C py
Vector 204 Occ=0.000000D+00 E= 1.152724D+00
MO Center= -2.6D-01, -8.9D-01, 7.0D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 10.364156 13 O s 217 8.908275 8 C s
304 8.788163 11 C s 159 -8.341851 6 C s
272 -6.209884 10 C px 126 -5.705575 5 C s
271 5.618762 10 C s 128 4.917169 5 C py
189 -4.679091 7 C px 188 -4.386293 7 C s
Vector 205 Occ=0.000000D+00 E= 1.164328D+00
MO Center= 4.0D-01, -2.7D-01, -1.1D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 13.359743 11 C s 213 -11.090089 8 C s
155 -11.021334 6 C s 271 -7.998039 10 C s
242 7.697335 9 C s 126 5.726118 5 C s
214 5.308309 8 C px 43 5.166207 2 C s
184 5.181513 7 C s 273 4.544140 10 C py
Vector 206 Occ=0.000000D+00 E= 1.173671D+00
MO Center= -1.5D+00, 4.9D-01, -1.7D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 12.079687 5 C s 242 10.607088 9 C s
213 -8.954850 8 C s 155 -8.519257 6 C s
217 7.356959 8 C s 39 5.618599 2 C s
160 -4.992921 6 C px 271 -4.748385 10 C s
244 4.619705 9 C py 159 -4.403789 6 C s
Vector 207 Occ=0.000000D+00 E= 1.177493D+00
MO Center= 2.4D-01, -1.7D+00, -1.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 10.594678 6 C s 184 -8.222349 7 C s
271 7.424383 10 C s 213 6.976735 8 C s
333 -6.142692 12 O s 242 -6.107347 9 C s
217 5.367090 8 C s 305 5.322126 11 C px
362 4.847567 13 O s 159 -4.236147 6 C s
Vector 208 Occ=0.000000D+00 E= 1.190790D+00
MO Center= -4.6D-01, -4.7D-01, -1.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 15.043272 6 C s 126 -12.160247 5 C s
242 -12.127016 9 C s 213 11.546871 8 C s
184 -11.204096 7 C s 271 9.534913 10 C s
157 -6.564174 6 C py 186 6.215723 7 C py
188 -5.760150 7 C s 214 -5.073577 8 C px
Vector 209 Occ=0.000000D+00 E= 1.198039D+00
MO Center= 2.4D-01, -1.1D+00, -3.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 21.396627 9 C s 155 -19.342070 6 C s
184 17.027564 7 C s 271 -14.797849 10 C s
213 -12.711629 8 C s 126 9.909796 5 C s
127 8.441661 5 C px 272 -8.249883 10 C px
243 -7.273167 9 C px 304 7.055237 11 C s
Vector 210 Occ=0.000000D+00 E= 1.201564D+00
MO Center= 8.6D-01, -2.2D-01, 6.1D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 6.319212 10 C s 242 -5.774030 9 C s
213 -5.529319 8 C s 184 -5.387267 7 C s
156 4.201687 6 C px 243 4.065778 9 C px
155 3.794161 6 C s 238 3.616222 9 C s
215 3.130326 8 C py 273 2.985648 10 C py
Vector 211 Occ=0.000000D+00 E= 1.209391D+00
MO Center= -5.4D-05, -1.7D-01, -8.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 11.370176 9 C s 155 -10.320013 6 C s
271 6.559416 10 C s 272 -6.460543 10 C px
128 5.308300 5 C py 39 5.119234 2 C s
304 4.748637 11 C s 14 4.489524 1 C s
43 -4.379293 2 C s 126 4.111537 5 C s
Vector 212 Occ=0.000000D+00 E= 1.221678D+00
MO Center= -1.4D+00, 6.8D-01, -2.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.549641 1 C s 43 -12.431885 2 C s
217 8.934958 8 C s 184 7.547993 7 C s
126 7.467324 5 C s 271 -6.256901 10 C s
273 -5.181039 10 C py 128 -5.117685 5 C py
159 -4.664668 6 C s 68 -4.497577 3 O s
Vector 213 Occ=0.000000D+00 E= 1.227214D+00
MO Center= 4.8D-01, 4.6D-01, 1.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 22.999094 5 C s 213 -23.047376 8 C s
184 17.777614 7 C s 273 -10.408840 10 C py
242 9.387177 9 C s 214 8.288312 8 C px
186 -8.067748 7 C py 244 7.946232 9 C py
271 -7.650594 10 C s 155 -6.684106 6 C s
Vector 214 Occ=0.000000D+00 E= 1.237416D+00
MO Center= -7.8D-01, 8.1D-01, 6.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 14.527203 5 C s 213 -11.013040 8 C s
14 10.104738 1 C s 242 8.361399 9 C s
300 -6.950477 11 C s 43 -6.013996 2 C s
273 -5.446863 10 C py 217 4.647992 8 C s
44 4.282318 2 C px 127 4.276253 5 C px
Vector 215 Occ=0.000000D+00 E= 1.237830D+00
MO Center= -1.2D-01, 4.4D-02, -1.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 25.337184 10 C s 184 -20.965702 7 C s
213 18.161771 8 C s 155 17.963822 6 C s
126 -17.831092 5 C s 242 -14.322237 9 C s
214 -8.333103 8 C px 186 6.514592 7 C py
127 -6.443743 5 C px 244 -6.335731 9 C py
Vector 216 Occ=0.000000D+00 E= 1.252412D+00
MO Center= -2.4D-01, 3.8D-01, -1.1D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 17.264503 5 C s 273 -13.855265 10 C py
300 -12.104328 11 C s 155 -9.732110 6 C s
213 -8.975775 8 C s 127 8.302781 5 C px
242 7.385502 9 C s 39 -7.028102 2 C s
302 -6.277476 11 C py 188 6.133489 7 C s
Vector 217 Occ=0.000000D+00 E= 1.270480D+00
MO Center= -4.0D-01, -1.0D-02, 3.1D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.748433 8 C s 126 5.226590 5 C s
217 -4.715590 8 C s 159 4.313842 6 C s
450 -4.220855 21 H s 10 -3.918941 1 C s
304 -3.912441 11 C s 300 -3.709092 11 C s
128 -3.469658 5 C py 188 3.102883 7 C s
Vector 218 Occ=0.000000D+00 E= 1.275392D+00
MO Center= 4.5D-01, 5.9D-01, 1.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 12.040698 7 C s 155 -8.852850 6 C s
271 -7.527488 10 C s 14 7.043351 1 C s
10 5.785360 1 C s 156 -5.662233 6 C px
188 -5.633945 7 C s 217 -5.515054 8 C s
185 -4.614043 7 C px 243 -4.353885 9 C px
Vector 219 Occ=0.000000D+00 E= 1.287199D+00
MO Center= 2.5D-01, 4.6D-01, 2.7D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.287210 1 C s 242 8.018641 9 C s
43 -5.017999 2 C s 155 -5.015405 6 C s
217 -5.019127 8 C s 44 4.971629 2 C px
215 4.459805 8 C py 185 -3.872952 7 C px
127 3.830820 5 C px 159 3.525788 6 C s
Vector 220 Occ=0.000000D+00 E= 1.299405D+00
MO Center= 9.1D-02, -3.3D-01, 1.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 14.202357 7 C s 304 -11.940180 11 C s
271 10.820121 10 C s 184 -8.426281 7 C s
128 6.980780 5 C py 277 -6.632011 10 C py
155 -5.754486 6 C s 213 5.671476 8 C s
219 -5.602209 8 C py 246 -5.602304 9 C s
Vector 221 Occ=0.000000D+00 E= 1.305259D+00
MO Center= 7.4D-01, 3.1D-01, 6.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.230198 5 C s 271 -9.187981 10 C s
39 -7.666567 2 C s 213 -7.477844 8 C s
215 7.084387 8 C py 244 6.621879 9 C py
242 5.906825 9 C s 272 5.504717 10 C px
185 -5.353346 7 C px 188 5.343606 7 C s
Vector 222 Occ=0.000000D+00 E= 1.320916D+00
MO Center= 6.3D-01, -4.3D-01, 1.4D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 19.747328 5 C s 271 -15.038198 10 C s
300 -14.959486 11 C s 242 9.725486 9 C s
217 -9.583356 8 C s 159 9.501120 6 C s
273 -8.085524 10 C py 14 -7.379280 1 C s
188 6.929246 7 C s 219 -6.043634 8 C py
Vector 223 Occ=0.000000D+00 E= 1.326233D+00
MO Center= 7.4D-01, 4.8D-01, 2.3D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 16.428570 5 C s 271 -6.227033 10 C s
217 -6.108475 8 C s 10 -4.393316 1 C s
101 -4.283271 4 O s 159 4.248182 6 C s
128 -4.204783 5 C py 329 -4.060871 12 O s
273 -3.793918 10 C py 242 -3.741850 9 C s
Vector 224 Occ=0.000000D+00 E= 1.335502D+00
MO Center= 9.0D-01, 5.5D-01, 2.8D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 10.705499 6 C s 184 -10.334343 7 C s
213 7.988956 8 C s 43 -6.219834 2 C s
39 -5.835183 2 C s 14 5.539486 1 C s
128 -4.714422 5 C py 127 -4.351929 5 C px
186 3.877689 7 C py 304 -3.713600 11 C s
Vector 225 Occ=0.000000D+00 E= 1.342533D+00
MO Center= 4.3D-03, 3.6D-01, 2.0D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -19.520788 10 C s 126 18.318104 5 C s
184 16.584860 7 C s 127 15.901715 5 C px
273 -12.879738 10 C py 155 -12.474952 6 C s
213 -12.502390 8 C s 39 8.334149 2 C s
97 7.781939 4 O s 156 -7.650458 6 C px
Vector 226 Occ=0.000000D+00 E= 1.355457D+00
MO Center= -1.0D+00, 5.9D-01, -3.7D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 6.573400 10 C s 39 -5.170988 2 C s
304 -4.221627 11 C s 159 3.988671 6 C s
217 -3.976507 8 C s 127 -3.795149 5 C px
126 -3.722818 5 C s 14 -3.576064 1 C s
131 -3.546584 5 C px 10 -3.083234 1 C s
Vector 227 Occ=0.000000D+00 E= 1.357937D+00
MO Center= 9.4D-01, 5.3D-01, 1.6D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.319036 7 C s 188 -4.863185 7 C s
213 4.132358 8 C s 304 4.070135 11 C s
156 -4.014689 6 C px 97 -3.986661 4 O s
217 -3.856136 8 C s 242 -3.647721 9 C s
155 3.620042 6 C s 244 -3.471647 9 C py
Vector 228 Occ=0.000000D+00 E= 1.366482D+00
MO Center= 1.3D+00, 5.8D-01, 3.2D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -11.865877 9 C s 213 11.641767 8 C s
155 -7.475316 6 C s 14 -6.086087 1 C s
43 5.306140 2 C s 244 -5.169577 9 C py
10 -4.909062 1 C s 300 4.651729 11 C s
39 -3.918431 2 C s 215 -3.681608 8 C py
Vector 229 Occ=0.000000D+00 E= 1.374132D+00
MO Center= 7.4D-01, 4.9D-01, 1.4D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 10.951155 10 C s 155 -6.137387 6 C s
300 -5.177304 11 C s 156 -4.740555 6 C px
39 4.469221 2 C s 185 -4.448118 7 C px
217 -3.882325 8 C s 242 -3.698498 9 C s
184 3.594976 7 C s 159 3.286212 6 C s
Vector 230 Occ=0.000000D+00 E= 1.385500D+00
MO Center= 7.9D-01, 7.0D-02, 1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 10.347832 7 C s 215 10.032514 8 C py
213 -9.679857 8 C s 185 -9.615881 7 C px
156 -9.227564 6 C px 244 8.391431 9 C py
242 8.170503 9 C s 273 -8.110347 10 C py
217 -7.581265 8 C s 159 6.710746 6 C s
Vector 231 Occ=0.000000D+00 E= 1.401638D+00
MO Center= 4.4D-01, 2.0D-01, 1.4D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 19.555692 10 C s 242 -14.007032 9 C s
155 -13.157390 6 C s 126 7.729029 5 C s
217 -7.177971 8 C s 243 6.566295 9 C px
273 6.174116 10 C py 101 -5.554593 4 O s
128 5.298206 5 C py 188 -5.246264 7 C s
Vector 232 Occ=0.000000D+00 E= 1.410454D+00
MO Center= 9.1D-02, -1.5D-02, 9.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.380626 7 C s 39 -7.076574 2 C s
128 -4.638361 5 C py 188 -4.315896 7 C s
271 4.127791 10 C s 272 4.083910 10 C px
14 3.989633 1 C s 248 3.620469 9 C py
217 -3.363756 8 C s 180 -3.261870 7 C s
Vector 233 Occ=0.000000D+00 E= 1.417684D+00
MO Center= -4.2D-01, 9.2D-01, -1.2D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 13.045828 8 C s 155 11.782598 6 C s
242 -11.165928 9 C s 39 8.540785 2 C s
184 -6.682816 7 C s 186 6.463579 7 C py
128 -6.138428 5 C py 272 5.676384 10 C px
43 -5.265626 2 C s 157 -5.253574 6 C py
Vector 234 Occ=0.000000D+00 E= 1.425043D+00
MO Center= 2.6D-01, -7.3D-02, 4.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 12.900615 8 C s 242 -11.872945 9 C s
126 10.971416 5 C s 184 -10.511271 7 C s
214 -5.697218 8 C px 272 4.428203 10 C px
186 3.505935 7 C py 39 -3.479786 2 C s
273 -3.162015 10 C py 218 -3.114617 8 C px
Vector 235 Occ=0.000000D+00 E= 1.432131D+00
MO Center= -1.5D+00, 7.7D-01, 5.0D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.665503 8 C s 271 -5.615442 10 C s
10 5.260603 1 C s 272 -5.273348 10 C px
14 5.239459 1 C s 126 4.702935 5 C s
243 -3.203726 9 C px 358 3.171569 13 O s
184 -3.129084 7 C s 39 -3.015917 2 C s
Vector 236 Occ=0.000000D+00 E= 1.434379D+00
MO Center= -1.5D+00, 4.6D-01, -1.9D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -9.670294 8 C s 184 8.848445 7 C s
271 7.449637 10 C s 273 5.608683 10 C py
217 4.984647 8 C s 127 -4.959401 5 C px
128 4.289578 5 C py 97 -4.085572 4 O s
186 -3.949487 7 C py 215 -3.868093 8 C py
Vector 237 Occ=0.000000D+00 E= 1.444006D+00
MO Center= 7.7D-01, 4.4D-01, 1.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.520882 6 C s 184 -7.069701 7 C s
242 -5.983030 9 C s 218 -5.780979 8 C px
43 -5.518906 2 C s 185 5.490126 7 C px
156 5.415370 6 C px 14 4.504062 1 C s
213 -4.186933 8 C s 217 3.982583 8 C s
Vector 238 Occ=0.000000D+00 E= 1.452349D+00
MO Center= -5.3D-01, 2.8D-01, 1.7D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 11.910298 8 C s 242 -9.953862 9 C s
39 -8.609817 2 C s 43 -8.118120 2 C s
14 7.918842 1 C s 271 7.681021 10 C s
300 -7.458050 11 C s 159 -6.729675 6 C s
272 6.373654 10 C px 213 6.305461 8 C s
Vector 239 Occ=0.000000D+00 E= 1.456457D+00
MO Center= -1.1D+00, 6.5D-01, 9.2D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -7.257243 9 C s 43 6.973969 2 C s
39 6.908910 2 C s 272 6.194623 10 C px
300 -5.902606 11 C s 14 -5.792295 1 C s
10 -4.826162 1 C s 127 4.104260 5 C px
128 -3.969200 5 C py 243 3.652066 9 C px
Vector 240 Occ=0.000000D+00 E= 1.468288D+00
MO Center= -1.6D+00, 7.4D-01, -9.5D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 7.120134 10 C s 68 6.354275 3 O s
40 -4.438150 2 C px 242 -4.364777 9 C s
6 -4.288052 1 C s 304 4.019527 11 C s
126 3.862748 5 C s 10 3.794723 1 C s
215 -3.787692 8 C py 29 -3.485075 1 C dzz
Vector 241 Occ=0.000000D+00 E= 1.482928D+00
MO Center= 2.0D-01, 4.0D-01, 1.7D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -7.652744 9 C s 128 7.023504 5 C py
271 6.644090 10 C s 39 6.344884 2 C s
184 6.206707 7 C s 126 5.509644 5 C s
215 -5.221873 8 C py 156 4.671168 6 C px
185 4.304308 7 C px 157 4.276782 6 C py
Vector 242 Occ=0.000000D+00 E= 1.517210D+00
MO Center= 4.3D-01, 6.2D-01, 2.6D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 29.468752 5 C s 271 -25.543260 10 C s
155 -23.497352 6 C s 242 14.421423 9 C s
184 12.436040 7 C s 213 -10.430271 8 C s
304 -8.878629 11 C s 188 8.632989 7 C s
159 8.323701 6 C s 190 -7.626626 7 C py
Vector 243 Occ=0.000000D+00 E= 1.520202D+00
MO Center= 4.6D-02, 5.6D-01, -4.0D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 14.038282 5 C s 271 -12.596804 10 C s
300 11.555387 11 C s 39 11.069872 2 C s
14 -10.611135 1 C s 242 8.439604 9 C s
43 8.293973 2 C s 155 -8.161938 6 C s
101 -7.382633 4 O s 10 -6.108371 1 C s
Vector 244 Occ=0.000000D+00 E= 1.524111D+00
MO Center= 9.3D-01, 1.4D+00, 3.2D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 12.587159 7 C s 155 -11.101895 6 C s
213 -10.661296 8 C s 126 9.953079 5 C s
271 -7.147319 10 C s 272 6.608579 10 C px
128 -5.874474 5 C py 304 5.022842 11 C s
39 4.798967 2 C s 131 -4.120716 5 C px
Vector 245 Occ=0.000000D+00 E= 1.545662D+00
MO Center= 2.0D-01, -3.2D-01, 5.7D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 18.820892 5 C s 271 -11.592310 10 C s
300 9.687098 11 C s 273 -7.159643 10 C py
128 -6.887662 5 C py 362 -6.691318 13 O s
10 -6.332094 1 C s 272 6.336369 10 C px
301 -5.338231 11 C px 329 5.286834 12 O s
Vector 246 Occ=0.000000D+00 E= 1.554593D+00
MO Center= -1.7D-01, -7.4D-02, -1.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 20.691042 5 C s 271 -18.562235 10 C s
242 16.483386 9 C s 213 -12.113475 8 C s
155 -11.558044 6 C s 273 -11.151450 10 C py
127 10.953131 5 C px 184 10.911073 7 C s
10 8.894543 1 C s 14 5.956941 1 C s
Vector 247 Occ=0.000000D+00 E= 1.560847D+00
MO Center= 1.8D-01, 6.8D-01, 8.5D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 11.053571 5 C s 271 -9.833240 10 C s
188 9.467044 7 C s 272 9.063443 10 C px
304 -7.901247 11 C s 39 6.398574 2 C s
10 -6.234896 1 C s 128 -6.213697 5 C py
14 -5.655481 1 C s 160 -5.438237 6 C px
Vector 248 Occ=0.000000D+00 E= 1.566086D+00
MO Center= -1.3D+00, 3.9D-01, 2.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.797007 1 C s 43 -10.584181 2 C s
155 10.236932 6 C s 217 9.873514 8 C s
272 8.055644 10 C px 128 -7.701717 5 C py
159 -6.479398 6 C s 160 -5.698047 6 C px
127 -4.249266 5 C px 131 4.097602 5 C px
Vector 249 Occ=0.000000D+00 E= 1.587353D+00
MO Center= 4.0D-01, -4.0D-01, 1.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 15.669434 9 C s 217 15.303432 8 C s
213 -11.433871 8 C s 273 10.920456 10 C py
159 -10.623709 6 C s 160 -9.605400 6 C px
184 8.643270 7 C s 14 -7.887028 1 C s
128 6.933646 5 C py 127 -6.756239 5 C px
Vector 250 Occ=0.000000D+00 E= 1.606014D+00
MO Center= -9.8D-01, 4.7D-02, 6.9D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 14.129236 10 C px 128 -12.290532 5 C py
126 11.551885 5 C s 242 -8.163962 9 C s
39 -8.099008 2 C s 273 -7.906872 10 C py
14 -7.597114 1 C s 271 -7.305727 10 C s
243 6.541999 9 C px 217 -6.226207 8 C s
Vector 251 Occ=0.000000D+00 E= 1.632864D+00
MO Center= -4.9D-01, -4.3D-01, -1.7D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 18.175699 6 C s 126 -14.496855 5 C s
184 -12.968978 7 C s 242 -12.641846 9 C s
213 10.870168 8 C s 271 8.364578 10 C s
127 -8.072793 5 C px 10 7.963188 1 C s
97 -7.498435 4 O s 272 6.396850 10 C px
Vector 252 Occ=0.000000D+00 E= 1.646018D+00
MO Center= 2.9D-01, -8.8D-01, -1.1D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.331142 1 C s 271 -4.712557 10 C s
300 4.549404 11 C s 97 -3.249319 4 O s
184 -3.220718 7 C s 329 3.167273 12 O s
101 -2.969846 4 O s 40 2.880945 2 C px
302 2.660935 11 C py 14 -2.426232 1 C s
Vector 253 Occ=0.000000D+00 E= 1.657038D+00
MO Center= 9.9D-01, -9.2D-01, -5.6D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 10.414139 10 C px 242 -9.091655 9 C s
271 8.788850 10 C s 128 -8.616946 5 C py
243 7.536483 9 C px 155 7.336902 6 C s
126 -6.022699 5 C s 300 -5.501311 11 C s
157 -5.382881 6 C py 213 5.059317 8 C s
Vector 254 Occ=0.000000D+00 E= 1.675988D+00
MO Center= 4.9D-01, 4.0D-01, 1.6D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.076478 5 C s 271 -10.965690 10 C s
272 7.163234 10 C px 128 -5.454502 5 C py
302 4.880047 11 C py 10 -3.693067 1 C s
184 3.578429 7 C s 39 3.454905 2 C s
329 3.131263 12 O s 242 -2.793030 9 C s
Vector 255 Occ=0.000000D+00 E= 1.691586D+00
MO Center= 9.2D-01, 5.4D-01, 2.6D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
273 7.509472 10 C py 14 -5.140180 1 C s
128 5.134657 5 C py 43 5.074142 2 C s
127 -4.887314 5 C px 271 4.546222 10 C s
156 4.418991 6 C px 126 -4.358299 5 C s
300 4.245191 11 C s 185 2.925333 7 C px
Vector 256 Occ=0.000000D+00 E= 1.711233D+00
MO Center= -1.1D+00, 4.2D-01, -6.6D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.305880 2 C s 101 -6.826854 4 O s
126 6.828780 5 C s 10 -6.041090 1 C s
35 -4.887795 2 C s 6 4.798100 1 C s
304 -4.813355 11 C s 188 4.626814 7 C s
14 3.866609 1 C s 58 -3.797772 2 C dzz
Vector 257 Occ=0.000000D+00 E= 1.731752D+00
MO Center= -6.6D-01, 2.0D-01, 2.0D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 11.572642 5 C s 271 -8.658657 10 C s
217 6.745544 8 C s 184 6.641303 7 C s
155 -6.207070 6 C s 160 -6.083168 6 C px
242 5.435092 9 C s 39 4.989338 2 C s
188 4.564253 7 C s 127 4.442355 5 C px
Vector 258 Occ=0.000000D+00 E= 1.770302D+00
MO Center= 7.0D-01, 5.9D-01, 2.2D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 -5.721232 5 C px 39 5.577737 2 C s
273 4.764284 10 C py 101 -4.542611 4 O s
97 -4.146305 4 O s 14 -3.514070 1 C s
155 3.509761 6 C s 43 3.403176 2 C s
300 2.901383 11 C s 439 2.791566 20 H s
Vector 259 Occ=0.000000D+00 E= 1.785385D+00
MO Center= -6.3D-01, -2.1D-01, -8.1D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 4.125272 10 C s 43 -2.964771 2 C s
155 2.658191 6 C s 128 2.303499 5 C py
10 2.211931 1 C s 101 -2.041505 4 O s
169 -2.026166 6 C dxx 14 1.949769 1 C s
213 1.831282 8 C s 304 -1.720390 11 C s
Vector 260 Occ=0.000000D+00 E= 1.830629D+00
MO Center= -1.0D+00, 7.3D-01, -3.2D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 5.734894 9 C s 272 -5.080550 10 C px
128 4.000253 5 C py 271 -3.414082 10 C s
126 2.919442 5 C s 243 -2.846670 9 C px
39 -2.733212 2 C s 301 2.400256 11 C px
14 2.367945 1 C s 6 -2.351548 1 C s
Vector 261 Occ=0.000000D+00 E= 1.855884D+00
MO Center= -2.8D-01, -1.0D+00, -8.1D-03, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.070743 5 C s 155 -4.632482 6 C s
128 4.509947 5 C py 217 3.937924 8 C s
39 3.272898 2 C s 157 3.182039 6 C py
159 -2.925493 6 C s 300 2.825238 11 C s
362 -2.785665 13 O s 14 -2.768825 1 C s
Vector 262 Occ=0.000000D+00 E= 1.890620D+00
MO Center= -6.0D-01, -3.0D-01, -2.6D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.298900 4 O s 217 5.254675 8 C s
126 -4.409062 5 C s 160 -3.911628 6 C px
450 -3.783857 21 H s 188 3.693793 7 C s
271 3.558804 10 C s 362 3.490864 13 O s
300 -3.284097 11 C s 43 -3.128656 2 C s
Vector 263 Occ=0.000000D+00 E= 1.927467D+00
MO Center= 1.5D+00, 1.9D-01, 2.5D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 7.232628 10 C px 128 -6.210585 5 C py
126 5.999256 5 C s 273 -4.660192 10 C py
185 -4.271719 7 C px 242 -4.230393 9 C s
271 -4.232871 10 C s 156 -4.093264 6 C px
213 4.040294 8 C s 243 3.956905 9 C px
Vector 264 Occ=0.000000D+00 E= 1.956698D+00
MO Center= 7.4D-01, -3.8D-01, -6.4D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 5.632486 9 C s 215 3.509359 8 C py
273 -3.373273 10 C py 185 -3.175675 7 C px
228 3.014345 8 C dxy 213 -2.921091 8 C s
155 -2.797162 6 C s 244 2.554508 9 C py
317 -2.438197 11 C dyy 314 -2.376619 11 C dxx
Vector 265 Occ=0.000000D+00 E= 1.983099D+00
MO Center= 1.2D+00, -6.1D-01, 1.1D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 8.111186 9 C s 213 -5.650869 8 C s
271 -5.466739 10 C s 257 5.400834 9 C dxy
286 4.114734 10 C dxy 273 -3.487653 10 C py
228 3.255586 8 C dxy 126 3.092382 5 C s
244 3.100676 9 C py 256 2.682794 9 C dxx
Vector 266 Occ=0.000000D+00 E= 2.026469D+00
MO Center= 1.5D+00, 1.4D+00, 4.5D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 13.113648 7 C s 155 -10.359683 6 C s
213 -9.973926 8 C s 242 7.979599 9 C s
199 -5.987540 7 C dxy 127 5.215339 5 C px
170 -5.106586 6 C dxy 214 5.110978 8 C px
156 -4.745010 6 C px 272 -4.665749 10 C px
Vector 267 Occ=0.000000D+00 E= 2.040724D+00
MO Center= 1.7D+00, -1.6D-01, 1.2D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 4.917950 8 C s 286 3.276233 10 C dxy
213 3.226506 8 C s 159 -2.783429 6 C s
256 -2.720331 9 C dxx 155 -2.489612 6 C s
257 2.337785 9 C dxy 230 2.215696 8 C dyy
160 -2.172920 6 C px 244 -2.099848 9 C py
Vector 268 Occ=0.000000D+00 E= 2.043250D+00
MO Center= -1.1D+00, 8.6D-01, -2.2D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.590400 6 C s 128 -5.105227 5 C py
242 -4.962099 9 C s 213 4.566112 8 C s
272 3.867311 10 C px 126 -3.667200 5 C s
157 -3.310695 6 C py 184 -3.281816 7 C s
304 -3.019780 11 C s 217 -2.597946 8 C s
Vector 269 Occ=0.000000D+00 E= 2.075966D+00
MO Center= -1.0D+00, -2.0D-01, -2.2D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 1.990352 10 C dxx 271 1.889914 10 C s
213 1.755179 8 C s 143 -1.638734 5 C dyy
362 -1.559261 13 O s 242 -1.485876 9 C s
101 1.409471 4 O s 128 1.410278 5 C py
316 1.380450 11 C dxz 217 -1.357738 8 C s
Vector 270 Occ=0.000000D+00 E= 2.092997D+00
MO Center= 3.7D-01, -5.8D-01, 1.6D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 8.378090 6 C s 213 7.418296 8 C s
184 -7.310351 7 C s 242 -6.994304 9 C s
300 6.086565 11 C s 127 -5.164118 5 C px
288 4.527270 10 C dyy 238 -4.495172 9 C s
285 4.457789 10 C dxx 272 4.366701 10 C px
Vector 271 Occ=0.000000D+00 E= 2.125295D+00
MO Center= -1.1D+00, 2.1D-01, -3.2D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.133168 8 C s 97 4.899882 4 O s
160 -4.100075 6 C px 101 3.601109 4 O s
159 -3.364245 6 C s 10 -3.280353 1 C s
188 2.683317 7 C s 54 2.665414 2 C dxy
99 2.383871 4 O py 126 2.366436 5 C s
Vector 272 Occ=0.000000D+00 E= 2.164624D+00
MO Center= -3.0D-01, -6.1D-01, 1.5D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
273 4.787899 10 C py 271 4.660708 10 C s
128 4.566072 5 C py 288 4.096850 10 C dyy
439 4.113579 20 H s 127 -3.842865 5 C px
259 -3.822091 9 C dyy 126 -3.495383 5 C s
227 3.215025 8 C dxx 140 -2.974874 5 C dxx
Vector 273 Occ=0.000000D+00 E= 2.202976D+00
MO Center= 2.6D-01, -1.8D+00, -1.2D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 3.306859 11 C s 97 3.007311 4 O s
273 3.004616 10 C py 127 -2.392321 5 C px
131 -2.374905 5 C px 140 -2.221689 5 C dxx
172 2.171557 6 C dyy 288 2.129563 10 C dyy
40 -2.095616 2 C px 122 -2.090500 5 C s
Vector 274 Occ=0.000000D+00 E= 2.209814D+00
MO Center= 3.8D-01, 3.8D-01, 2.9D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 5.641572 6 C s 180 -5.544139 7 C s
409 -5.388428 17 H s 169 5.335018 6 C dxx
201 -5.076450 7 C dyy 419 4.887846 18 H s
172 4.702400 6 C dyy 97 4.604608 4 O s
126 3.998021 5 C s 257 -4.014950 9 C dxy
Vector 275 Occ=0.000000D+00 E= 2.272252D+00
MO Center= 8.0D-01, 3.7D-01, 3.3D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 10.180934 8 C dxx 429 -9.075223 19 H s
209 7.521952 8 C s 439 6.615656 20 H s
259 -6.213548 9 C dyy 201 -5.496962 7 C dyy
238 -5.521933 9 C s 419 4.972815 18 H s
180 -4.910146 7 C s 213 -4.695443 8 C s
Vector 276 Occ=0.000000D+00 E= 2.292479D+00
MO Center= 1.0D-02, 3.8D-02, 2.1D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
419 -6.971499 18 H s 201 6.720366 7 C dyy
227 -6.265228 8 C dxx 180 5.753557 7 C s
429 5.381664 19 H s 43 5.310910 2 C s
209 -4.913112 8 C s 199 4.640389 7 C dxy
14 -4.409035 1 C s 151 -4.398537 6 C s
Vector 277 Occ=0.000000D+00 E= 2.379491D+00
MO Center= 5.0D-01, -2.7D-01, 2.5D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 10.877775 6 C dxy 419 -9.906256 18 H s
184 -9.463779 7 C s 199 9.409945 7 C dxy
409 8.936484 17 H s 227 -8.446377 8 C dxx
429 8.226546 19 H s 201 7.742665 7 C dyy
213 7.276442 8 C s 257 -7.027481 9 C dxy
Vector 278 Occ=0.000000D+00 E= 2.398691D+00
MO Center= -3.8D-01, -1.3D+00, 9.0D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 11.495812 13 O s 449 -6.104739 21 H s
97 -4.962980 4 O s 360 4.723352 13 O py
242 4.614269 9 C s 213 -3.692705 8 C s
271 3.598880 10 C s 439 3.533902 20 H s
227 3.217177 8 C dxx 429 -3.173924 19 H s
Vector 279 Occ=0.000000D+00 E= 2.455525D+00
MO Center= -4.3D-01, -2.9D-01, 1.6D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.207476 5 C s 213 -7.248351 8 C s
184 7.180893 7 C s 170 -6.456655 6 C dxy
199 -5.519679 7 C dxy 419 5.279028 18 H s
257 5.107279 9 C dxy 155 -5.059525 6 C s
429 -4.887598 19 H s 409 -4.814654 17 H s
Vector 280 Occ=0.000000D+00 E= 2.478408D+00
MO Center= -1.3D-01, -8.9D-01, 1.3D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 5.900600 9 C dxy 286 5.831329 10 C dxy
358 4.609422 13 O s 242 3.685512 9 C s
439 3.558666 20 H s 14 3.332507 1 C s
126 -3.303403 5 C s 301 2.669313 11 C px
97 2.628694 4 O s 98 2.578495 4 O px
Vector 281 Occ=0.000000D+00 E= 2.506799D+00
MO Center= -1.1D+00, 4.0D-01, -5.7D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.296978 4 O s 155 -8.817737 6 C s
358 7.385817 13 O s 127 6.454683 5 C px
170 -5.283221 6 C dxy 184 5.109333 7 C s
409 -5.112833 17 H s 242 5.046539 9 C s
273 -4.663835 10 C py 140 -4.308384 5 C dxx
Vector 282 Occ=0.000000D+00 E= 2.586959D+00
MO Center= -6.2D-01, 3.5D-01, -6.9D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.395544 3 O s 329 5.381952 12 O s
242 4.485630 9 C s 213 -3.823273 8 C s
217 -3.720872 8 C s 227 3.462541 8 C dxx
184 3.357363 7 C s 238 -3.133176 9 C s
155 -3.081286 6 C s 429 -3.081262 19 H s
Vector 283 Occ=0.000000D+00 E= 2.617941D+00
MO Center= 7.9D-02, -1.0D+00, -4.9D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 8.885121 12 O s 68 -6.799508 3 O s
43 -4.886829 2 C s 126 4.464338 5 C s
14 4.014761 1 C s 213 -3.968397 8 C s
227 3.729245 8 C dxx 302 3.731685 11 C py
439 3.617212 20 H s 257 3.408660 9 C dxy
Vector 284 Occ=0.000000D+00 E= 2.635121D+00
MO Center= -1.3D+00, 6.1D-01, -1.9D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.293759 3 O s 155 3.305285 6 C s
358 -3.152115 13 O s 14 3.119418 1 C s
170 2.918630 6 C dxy 242 -2.838495 9 C s
272 2.849193 10 C px 141 2.811363 5 C dxy
140 2.521896 5 C dxx 409 2.483368 17 H s
Vector 285 Occ=0.000000D+00 E= 2.665307D+00
MO Center= 5.7D-01, -9.3D-01, -1.2D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 5.998091 12 O s 126 4.164077 5 C s
314 -3.459707 11 C dxx 140 -3.142517 5 C dxx
217 3.105859 8 C s 296 -2.903573 11 C s
331 2.739242 12 O py 159 -2.422381 6 C s
242 -2.379705 9 C s 301 -2.343001 11 C px
Vector 286 Occ=0.000000D+00 E= 2.684383D+00
MO Center= 1.4D+00, -2.5D-01, 1.3D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 -2.584549 12 O s 217 -2.523588 8 C s
14 2.461926 1 C s 314 2.293119 11 C dxx
126 -2.242756 5 C s 286 2.063752 10 C dxy
44 1.827702 2 C px 257 1.755508 9 C dxy
302 -1.702812 11 C py 429 -1.707911 19 H s
Vector 287 Occ=0.000000D+00 E= 2.710308D+00
MO Center= -4.5D-01, -1.1D+00, 7.0D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
450 4.210707 21 H s 304 4.142268 11 C s
315 -4.154696 11 C dxy 362 -3.735465 13 O s
188 -3.328763 7 C s 449 -2.797428 21 H s
68 2.455211 3 O s 285 -2.164188 10 C dxx
141 2.117462 5 C dxy 217 -2.002133 8 C s
Vector 288 Occ=0.000000D+00 E= 2.778170D+00
MO Center= -2.4D+00, 2.3D-01, 1.2D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 3.009676 8 C s 358 -2.847913 13 O s
304 -2.777292 11 C s 379 -2.752127 14 H s
188 2.647129 7 C s 362 2.554073 13 O s
131 2.372790 5 C px 130 -2.089204 5 C s
389 1.953941 15 H s 160 -1.943162 6 C px
Vector 289 Occ=0.000000D+00 E= 2.825420D+00
MO Center= 1.8D+00, 1.0D+00, 3.4D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 1.955569 8 C s 159 -1.285697 6 C s
160 -1.288786 6 C px 183 -1.162557 7 C pz
39 -1.085788 2 C s 179 0.867842 7 C pz
241 0.863207 9 C pz 161 -0.817535 6 C py
131 0.810286 5 C px 189 -0.797647 7 C px
Vector 290 Occ=0.000000D+00 E= 2.835378D+00
MO Center= -3.1D-01, 6.4D-01, -7.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 5.991447 8 C s 159 -4.203726 6 C s
14 3.713634 1 C s 160 -3.342578 6 C px
131 3.202879 5 C px 97 -2.995242 4 O s
43 -2.622926 2 C s 399 -2.488005 16 H s
189 -2.435763 7 C px 190 2.256934 7 C py
Vector 291 Occ=0.000000D+00 E= 2.844843D+00
MO Center= -2.0D-01, 8.0D-01, 1.5D-03, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.558062 8 C s 159 -4.547552 6 C s
43 -3.775447 2 C s 160 -3.369009 6 C px
189 -2.815565 7 C px 399 -2.676166 16 H s
14 2.486232 1 C s 190 2.460454 7 C py
161 -2.054853 6 C py 213 2.012242 8 C s
Vector 292 Occ=0.000000D+00 E= 2.864373D+00
MO Center= 4.2D-01, -4.0D-01, 1.9D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 3.761036 8 C s 43 -3.401345 2 C s
14 3.243555 1 C s 358 2.780772 13 O s
450 -2.379180 21 H s 155 2.278110 6 C s
188 2.204732 7 C s 429 2.112878 19 H s
304 -2.033251 11 C s 273 -1.921524 10 C py
Vector 293 Occ=0.000000D+00 E= 2.871171D+00
MO Center= 1.7D+00, 8.9D-01, 2.8D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 4.551790 8 C s 188 4.464611 7 C s
97 -3.620326 4 O s 271 3.384577 10 C s
429 3.146112 19 H s 304 -3.101328 11 C s
127 -2.885769 5 C px 419 2.637478 18 H s
409 2.477407 17 H s 160 -2.306225 6 C px
Vector 294 Occ=0.000000D+00 E= 2.898727D+00
MO Center= -2.0D-01, -6.9D-01, 1.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
450 3.008170 21 H s 39 -2.274249 2 C s
101 2.151228 4 O s 14 -2.103654 1 C s
358 -2.053756 13 O s 217 -2.020433 8 C s
126 -1.923565 5 C s 188 -1.873389 7 C s
399 -1.605930 16 H s 304 1.377566 11 C s
Vector 295 Occ=0.000000D+00 E= 2.912794D+00
MO Center= -1.0D+00, 5.7D-01, -2.1D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
450 2.214975 21 H s 188 -1.878219 7 C s
217 -1.678977 8 C s 271 -1.564562 10 C s
304 1.520939 11 C s 43 1.507889 2 C s
97 1.511453 4 O s 126 1.512412 5 C s
160 1.471523 6 C px 103 1.298161 4 O py
Vector 296 Occ=0.000000D+00 E= 2.930021D+00
MO Center= 2.2D-01, -4.2D-01, -3.5D-03, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 5.145000 8 C s 160 -3.249278 6 C px
188 2.748358 7 C s 155 2.696721 6 C s
159 -2.447961 6 C s 14 2.432649 1 C s
101 2.415313 4 O s 131 2.323119 5 C px
39 -2.109511 2 C s 130 -2.096802 5 C s
Vector 297 Occ=0.000000D+00 E= 2.975119D+00
MO Center= -1.2D+00, 3.3D-01, -1.3D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.518070 1 C s 43 -5.381979 2 C s
97 -2.905075 4 O s 39 2.554418 2 C s
44 2.300743 2 C px 68 -2.172154 3 O s
389 2.007939 15 H s 399 1.967829 16 H s
6 -1.768124 1 C s 188 -1.541576 7 C s
Vector 298 Occ=0.000000D+00 E= 2.989220D+00
MO Center= -4.5D-01, 3.0D-01, 5.5D-03, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.132509 2 C s 14 -6.454060 1 C s
131 2.470656 5 C px 68 2.198608 3 O s
184 -2.185730 7 C s 419 -2.142331 18 H s
188 1.854954 7 C s 130 -1.710490 5 C s
6 1.569612 1 C s 213 1.485916 8 C s
Vector 299 Occ=0.000000D+00 E= 3.001554D+00
MO Center= 1.5D+00, 5.8D-01, 2.8D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 5.163099 10 C s 126 -4.286284 5 C s
273 3.249258 10 C py 127 -3.095201 5 C px
429 -2.875687 19 H s 419 2.751855 18 H s
409 2.718846 17 H s 439 -2.498147 20 H s
156 2.347798 6 C px 244 -2.304439 9 C py
Vector 300 Occ=0.000000D+00 E= 3.066065D+00
MO Center= 1.4D+00, 7.2D-01, 2.9D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.731133 6 C s 242 3.545004 9 C s
244 2.793816 9 C py 409 2.791529 17 H s
97 2.670689 4 O s 184 -2.632454 7 C s
273 -2.268598 10 C py 157 -2.231965 6 C py
271 -2.030000 10 C s 419 -1.916285 18 H s
Vector 301 Occ=0.000000D+00 E= 3.087165D+00
MO Center= -2.7D-01, 6.2D-01, 7.8D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.265452 5 C s 217 5.256098 8 C s
97 4.789442 4 O s 155 -4.790615 6 C s
68 -3.940216 3 O s 184 3.644348 7 C s
188 3.228739 7 C s 160 -3.161406 6 C px
10 -3.031046 1 C s 101 -2.896008 4 O s
Vector 302 Occ=0.000000D+00 E= 3.092023D+00
MO Center= 9.9D-01, 4.3D-01, 2.6D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 4.989009 9 C s 213 -3.653729 8 C s
439 3.500503 20 H s 155 3.322847 6 C s
217 -3.053075 8 C s 244 2.842617 9 C py
409 2.592360 17 H s 429 -2.526713 19 H s
214 2.468366 8 C px 157 -2.363556 6 C py
Vector 303 Occ=0.000000D+00 E= 3.130368D+00
MO Center= -1.1D+00, 9.6D-01, -2.1D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.103465 3 O s 72 -3.434360 3 O s
10 -2.927065 1 C s 43 2.726521 2 C s
379 2.705080 14 H s 389 2.669527 15 H s
39 2.064507 2 C s 217 1.941882 8 C s
242 1.490770 9 C s 184 1.464269 7 C s
Vector 304 Occ=0.000000D+00 E= 3.138292D+00
MO Center= 3.2D-03, 7.4D-01, 6.6D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.575405 4 O s 39 -2.237629 2 C s
68 1.839940 3 O s 131 -1.705760 5 C px
155 -1.697192 6 C s 43 -1.649580 2 C s
379 1.557003 14 H s 72 -1.354740 3 O s
101 1.269515 4 O s 127 1.196435 5 C px
Vector 305 Occ=0.000000D+00 E= 3.156206D+00
MO Center= -2.7D+00, 6.1D-01, -5.5D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
389 2.549207 15 H s 155 1.715924 6 C s
213 1.617948 8 C s 27 -1.088920 1 C dyy
39 -1.083689 2 C s 379 -1.044584 14 H s
128 -1.009517 5 C py 242 -1.008171 9 C s
10 -0.999894 1 C s 272 0.952847 10 C px
Vector 306 Occ=0.000000D+00 E= 3.162965D+00
MO Center= 3.9D-01, 3.8D-01, 2.1D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.529558 5 C s 97 6.032103 4 O s
242 5.524509 9 C s 155 -5.216319 6 C s
213 -4.605196 8 C s 271 -3.823592 10 C s
184 3.763306 7 C s 127 2.640708 5 C px
68 -2.544542 3 O s 101 -2.413419 4 O s
Vector 307 Occ=0.000000D+00 E= 3.175210D+00
MO Center= 1.3D+00, 5.8D-01, 2.5D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.263402 5 C s 68 -1.597406 3 O s
43 -1.562290 2 C s 273 -1.242592 10 C py
131 -1.191787 5 C px 242 1.107216 9 C s
213 -1.089852 8 C s 101 -1.040572 4 O s
155 -1.044320 6 C s 127 1.004636 5 C px
Vector 308 Occ=0.000000D+00 E= 3.185342D+00
MO Center= -4.5D-01, 7.3D-01, 8.5D-03, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.917084 2 C s 68 3.615543 3 O s
10 3.426478 1 C s 39 2.530028 2 C s
127 2.352436 5 C px 379 -2.199358 14 H s
358 2.150812 13 O s 217 -2.020977 8 C s
40 2.007040 2 C px 97 1.933669 4 O s
Vector 309 Occ=0.000000D+00 E= 3.218249D+00
MO Center= 5.2D-01, -1.5D+00, -1.2D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 7.365395 12 O s 358 -4.553628 13 O s
272 2.585011 10 C px 362 2.360051 13 O s
126 2.261551 5 C s 333 -2.231796 12 O s
97 -2.201945 4 O s 305 2.173680 11 C px
348 -2.109607 12 O dzz 213 -1.991845 8 C s
Vector 310 Occ=0.000000D+00 E= 3.233622D+00
MO Center= -1.9D+00, 6.4D-01, -1.8D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.776974 3 O s 126 -3.287824 5 C s
329 -2.630342 12 O s 217 -2.380081 8 C s
10 -1.988735 1 C s 399 1.951063 16 H s
213 -1.748361 8 C s 159 1.510576 6 C s
39 -1.441902 2 C s 160 1.447259 6 C px
Vector 311 Occ=0.000000D+00 E= 3.251312D+00
MO Center= -6.1D-02, 4.8D-01, 2.9D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.587167 5 C s 97 5.307619 4 O s
127 4.203760 5 C px 184 3.505773 7 C s
271 -3.424268 10 C s 155 -3.291892 6 C s
68 3.031377 3 O s 101 -2.910749 4 O s
156 -2.451167 6 C px 409 -2.404909 17 H s
Vector 312 Occ=0.000000D+00 E= 3.284157D+00
MO Center= 1.2D+00, 6.2D-01, 2.2D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.858964 4 O s 127 2.629534 5 C px
213 -2.536525 8 C s 155 -2.216305 6 C s
271 -2.114166 10 C s 43 2.042650 2 C s
40 1.742160 2 C px 10 1.677314 1 C s
39 1.437416 2 C s 329 1.443139 12 O s
Vector 313 Occ=0.000000D+00 E= 3.287673D+00
MO Center= -1.7D-02, -7.0D-01, 1.3D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 4.145744 12 O s 213 3.823320 8 C s
358 3.282380 13 O s 155 3.115765 6 C s
242 -3.113344 9 C s 184 -3.083505 7 C s
140 2.695028 5 C dxx 304 2.636121 11 C s
429 2.366259 19 H s 439 -2.373891 20 H s
Vector 314 Occ=0.000000D+00 E= 3.298613D+00
MO Center= 5.6D-01, -2.0D-02, 1.3D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.665369 6 C s 126 1.890496 5 C s
329 -1.549825 12 O s 101 -1.340826 4 O s
358 1.324162 13 O s 419 -1.302673 18 H s
14 1.229217 1 C s 300 -1.229008 11 C s
286 -1.219627 10 C dxy 242 -1.137719 9 C s
Vector 315 Occ=0.000000D+00 E= 3.315605D+00
MO Center= 1.2D+00, 5.2D-01, 1.6D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.368070 6 C s 184 -3.690025 7 C s
68 -3.238275 3 O s 358 2.489028 13 O s
43 -2.449758 2 C s 300 -2.440892 11 C s
14 2.283896 1 C s 97 -1.978307 4 O s
429 1.924865 19 H s 271 1.843593 10 C s
Vector 316 Occ=0.000000D+00 E= 3.330113D+00
MO Center= 1.0D+00, -1.2D-01, 1.8D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.686293 5 C s 273 -3.182109 10 C py
43 -2.991150 2 C s 128 -2.561121 5 C py
131 -2.479553 5 C px 217 -2.417103 8 C s
300 -2.308644 11 C s 39 -2.282591 2 C s
155 2.209747 6 C s 159 1.888600 6 C s
Vector 317 Occ=0.000000D+00 E= 3.341008D+00
MO Center= 6.7D-01, -2.0D-01, 1.2D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.112870 5 C s 217 2.957264 8 C s
213 -2.918037 8 C s 14 -2.160057 1 C s
329 2.011805 12 O s 272 1.902445 10 C px
188 1.688086 7 C s 184 -1.639285 7 C s
419 1.569906 18 H s 160 -1.477352 6 C px
Vector 318 Occ=0.000000D+00 E= 3.346436D+00
MO Center= 1.4D-01, 2.0D-01, 3.8D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.125054 5 C s 273 -3.274282 10 C py
272 2.663092 10 C px 128 -2.311884 5 C py
127 1.786134 5 C px 358 -1.676214 13 O s
188 1.646927 7 C s 184 -1.599935 7 C s
301 -1.594877 11 C px 300 -1.544291 11 C s
Vector 319 Occ=0.000000D+00 E= 3.362534D+00
MO Center= 4.9D-01, 2.9D-01, 1.1D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.512250 9 C s 271 -3.380149 10 C s
126 -2.911004 5 C s 243 -2.792240 9 C px
184 2.766196 7 C s 272 -2.766030 10 C px
217 -2.590898 8 C s 429 -2.524856 19 H s
214 2.154524 8 C px 157 -1.613892 6 C py
Vector 320 Occ=0.000000D+00 E= 3.376388D+00
MO Center= 4.1D-01, -5.7D-01, 4.0D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.817899 5 C s 213 -3.182994 8 C s
272 2.566760 10 C px 157 2.054760 6 C py
409 -1.835737 17 H s 39 -1.718196 2 C s
329 -1.723236 12 O s 242 -1.691158 9 C s
419 1.623321 18 H s 68 1.578076 3 O s
Vector 321 Occ=0.000000D+00 E= 3.406748D+00
MO Center= 1.2D+00, 3.0D-01, 2.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.459643 6 C s 242 -6.324028 9 C s
271 -5.319089 10 C s 128 -4.265907 5 C py
213 3.689699 8 C s 272 3.650815 10 C px
157 -3.131391 6 C py 358 -2.470184 13 O s
126 -2.448672 5 C s 419 -2.201895 18 H s
Vector 322 Occ=0.000000D+00 E= 3.410235D+00
MO Center= 5.5D-01, 6.2D-01, 2.0D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.157595 5 C s 155 -3.824301 6 C s
304 3.346725 11 C s 271 -3.010145 10 C s
184 2.953641 7 C s 127 2.900029 5 C px
190 2.348428 7 C py 273 -2.092841 10 C py
159 -1.980291 6 C s 188 -1.961417 7 C s
Vector 323 Occ=0.000000D+00 E= 3.427460D+00
MO Center= 6.3D-01, 3.4D-01, 1.5D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 4.381618 13 O s 329 -3.504676 12 O s
155 2.959124 6 C s 244 2.836371 9 C py
242 2.268528 9 C s 131 -2.212820 5 C px
243 -2.149599 9 C px 214 2.063416 8 C px
218 2.029607 8 C px 157 -1.992053 6 C py
Vector 324 Occ=0.000000D+00 E= 3.437729D+00
MO Center= 9.8D-01, 6.6D-01, 2.5D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 5.075277 10 C s 273 2.876011 10 C py
127 -2.186069 5 C px 126 -1.872445 5 C s
217 1.835292 8 C s 128 1.738643 5 C py
419 1.612977 18 H s 101 -1.589371 4 O s
161 -1.579721 6 C py 440 -1.582204 20 H s
Vector 325 Occ=0.000000D+00 E= 3.451714D+00
MO Center= 3.5D-01, -7.6D-02, 1.1D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.685860 7 C s 126 6.184563 5 C s
213 -6.115632 8 C s 300 4.167459 11 C s
159 -3.636290 6 C s 217 3.508735 8 C s
409 -3.492873 17 H s 358 3.408528 13 O s
140 -2.807822 5 C dxx 271 -2.734271 10 C s
Vector 326 Occ=0.000000D+00 E= 3.466023D+00
MO Center= 6.6D-01, -4.0D-02, 1.1D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -3.000639 9 C s 10 2.973004 1 C s
127 2.296067 5 C px 126 2.232465 5 C s
156 -2.207031 6 C px 213 2.071891 8 C s
271 -1.971977 10 C s 272 1.902339 10 C px
97 1.799545 4 O s 40 1.728098 2 C px
Vector 327 Occ=0.000000D+00 E= 3.468457D+00
MO Center= 9.3D-01, 1.7D-01, 1.4D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.293880 7 C s 213 -2.421222 8 C s
68 2.399704 3 O s 217 2.269474 8 C s
409 -2.234958 17 H s 300 1.931642 11 C s
160 -1.875036 6 C px 156 -1.817507 6 C px
186 -1.822404 7 C py 273 1.737056 10 C py
Vector 328 Occ=0.000000D+00 E= 3.485410D+00
MO Center= -2.3D+00, 8.5D-01, -8.8D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.943831 1 C s 126 -4.642649 5 C s
11 3.563848 1 C px 39 -3.530466 2 C s
68 3.042038 3 O s 40 2.844836 2 C px
271 2.500295 10 C s 156 2.342413 6 C px
7 1.847182 1 C px 35 -1.816367 2 C s
Vector 329 Occ=0.000000D+00 E= 3.502629D+00
MO Center= 2.6D-01, 5.8D-01, 1.3D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.165008 5 C s 242 -4.708082 9 C s
213 4.124690 8 C s 68 -3.037681 3 O s
272 2.520776 10 C px 227 -2.244612 8 C dxx
419 -2.098572 18 H s 301 -2.082139 11 C px
439 -1.960550 20 H s 315 -1.950367 11 C dxy
Vector 330 Occ=0.000000D+00 E= 3.506408D+00
MO Center= 3.6D-01, 7.1D-01, 1.6D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.447074 1 C s 155 3.337446 6 C s
39 -2.896104 2 C s 14 2.146892 1 C s
271 -1.912171 10 C s 128 -1.809778 5 C py
11 1.784784 1 C px 126 -1.721653 5 C s
156 -1.588022 6 C px 242 1.434437 9 C s
Vector 331 Occ=0.000000D+00 E= 3.538292D+00
MO Center= -6.1D-01, 4.2D-01, -1.2D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
273 3.295342 10 C py 358 2.820178 13 O s
127 -2.415730 5 C px 217 -2.129920 8 C s
300 2.060450 11 C s 155 -2.030666 6 C s
131 -1.925007 5 C px 160 1.750619 6 C px
213 1.633686 8 C s 159 1.620720 6 C s
Vector 332 Occ=0.000000D+00 E= 3.548436D+00
MO Center= 1.8D-01, 1.2D-01, 1.1D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.649159 7 C s 242 7.847973 9 C s
155 -7.392155 6 C s 213 -6.584124 8 C s
271 -4.924452 10 C s 304 4.890169 11 C s
300 4.483361 11 C s 272 -3.852642 10 C px
214 3.280391 8 C px 188 -3.235809 7 C s
Vector 333 Occ=0.000000D+00 E= 3.565004D+00
MO Center= -4.1D-01, 7.2D-01, 1.1D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 3.923799 10 C px 126 3.582689 5 C s
300 3.178861 11 C s 127 -3.081437 5 C px
217 3.013077 8 C s 101 -2.362016 4 O s
128 -2.204323 5 C py 155 2.214320 6 C s
242 -2.027530 9 C s 159 -1.778733 6 C s
Vector 334 Occ=0.000000D+00 E= 3.567023D+00
MO Center= 9.1D-01, 3.7D-01, 2.0D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.074264 4 O s 300 -3.903809 11 C s
127 3.520583 5 C px 184 -3.509089 7 C s
273 -3.479648 10 C py 14 3.265382 1 C s
10 2.385880 1 C s 272 -2.392990 10 C px
101 2.214760 4 O s 186 2.196722 7 C py
Vector 335 Occ=0.000000D+00 E= 3.586104D+00
MO Center= -3.6D-01, 4.8D-01, 2.4D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.876884 4 O s 68 -2.021860 3 O s
213 2.015718 8 C s 42 -1.656452 2 C pz
217 1.658713 8 C s 39 -1.620612 2 C s
273 1.534864 10 C py 300 1.524215 11 C s
379 -1.523007 14 H s 131 1.461336 5 C px
Vector 336 Occ=0.000000D+00 E= 3.591913D+00
MO Center= 1.1D+00, 7.1D-01, 2.2D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.677998 3 O s 97 -2.505011 4 O s
155 2.431411 6 C s 184 -2.324279 7 C s
242 -1.882788 9 C s 101 -1.647408 4 O s
126 1.654899 5 C s 272 1.579777 10 C px
301 -1.537009 11 C px 42 1.427834 2 C pz
Vector 337 Occ=0.000000D+00 E= 3.598586D+00
MO Center= -1.0D+00, 4.4D-01, 4.9D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 2.303745 8 C s 379 2.124891 14 H s
9 -1.783040 1 C pz 271 -1.771250 10 C s
126 -1.761324 5 C s 14 1.572980 1 C s
43 -1.492304 2 C s 244 -1.390519 9 C py
184 -1.370785 7 C s 273 1.351809 10 C py
Vector 338 Occ=0.000000D+00 E= 3.612215D+00
MO Center= -3.7D-01, 4.0D-01, 1.0D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 4.513910 11 C s 271 -3.646334 10 C s
273 2.795759 10 C py 126 -2.277659 5 C s
43 1.688693 2 C s 170 1.613502 6 C dxy
14 -1.591114 1 C s 302 1.580878 11 C py
450 1.510558 21 H s 128 -1.474759 5 C py
Vector 339 Occ=0.000000D+00 E= 3.619685D+00
MO Center= -6.7D-01, 1.5D-01, 3.4D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.949334 5 C s 300 -3.612738 11 C s
273 -3.167705 10 C py 184 2.485957 7 C s
379 -2.213618 14 H s 43 -2.138317 2 C s
409 -2.065305 17 H s 14 1.881921 1 C s
329 1.731455 12 O s 301 -1.690774 11 C px
Vector 340 Occ=0.000000D+00 E= 3.634246D+00
MO Center= -1.6D+00, 5.3D-01, -1.6D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -4.399896 5 C s 97 4.219070 4 O s
399 3.009007 16 H s 213 2.886964 8 C s
272 -2.824539 10 C px 184 -2.331104 7 C s
358 1.930092 13 O s 8 -1.769103 1 C py
12 -1.693113 1 C py 68 1.695095 3 O s
Vector 341 Occ=0.000000D+00 E= 3.638505D+00
MO Center= 5.1D-01, 1.3D-01, 9.9D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 5.239090 9 C s 155 -4.761012 6 C s
300 -4.575531 11 C s 272 -3.725286 10 C px
273 -3.489132 10 C py 126 3.326359 5 C s
358 2.881117 13 O s 128 2.492028 5 C py
243 -2.320233 9 C px 302 -2.294632 11 C py
Vector 342 Occ=0.000000D+00 E= 3.649861D+00
MO Center= 4.5D-01, 4.0D-01, 1.2D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.574869 4 O s 126 3.466591 5 C s
358 -2.676949 13 O s 409 -2.468128 17 H s
151 2.425874 6 C s 155 -2.353483 6 C s
329 2.253115 12 O s 14 -2.227501 1 C s
419 2.005685 18 H s 172 1.939034 6 C dyy
Vector 343 Occ=0.000000D+00 E= 3.666711D+00
MO Center= -3.6D-01, 4.7D-01, 1.3D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 5.136995 8 C s 160 -3.561377 6 C px
126 3.336189 5 C s 213 3.121343 8 C s
170 -3.063555 6 C dxy 188 3.038922 7 C s
159 -3.011160 6 C s 184 -2.957811 7 C s
140 -2.355652 5 C dxx 190 2.357945 7 C py
Vector 344 Occ=0.000000D+00 E= 3.694728D+00
MO Center= 7.4D-01, 2.1D-01, 1.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 3.914892 10 C s 68 -2.632828 3 O s
155 -2.638614 6 C s 128 2.444780 5 C py
304 -1.993838 11 C s 217 -1.840683 8 C s
159 1.809267 6 C s 302 -1.631262 11 C py
244 1.605132 9 C py 184 1.590980 7 C s
Vector 345 Occ=0.000000D+00 E= 3.723706D+00
MO Center= 7.1D-01, -1.6D-01, 1.4D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -6.588227 7 C s 155 6.022390 6 C s
213 5.410989 8 C s 242 -4.120892 9 C s
273 3.885333 10 C py 126 -3.500016 5 C s
127 -3.363881 5 C px 217 3.169175 8 C s
271 3.095299 10 C s 244 -2.836787 9 C py
Vector 346 Occ=0.000000D+00 E= 3.728245D+00
MO Center= 7.3D-01, 5.2D-01, 2.3D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 10.703926 9 C s 126 10.516891 5 C s
184 10.305759 7 C s 213 -10.345827 8 C s
271 -9.188885 10 C s 155 -8.976677 6 C s
273 -6.743322 10 C py 127 4.993506 5 C px
186 -4.527412 7 C py 214 4.496550 8 C px
Vector 347 Occ=0.000000D+00 E= 3.766445D+00
MO Center= 7.4D-01, 9.0D-02, 1.6D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.688327 9 C s 271 -5.832819 10 C s
213 -3.583462 8 C s 272 -3.217849 10 C px
39 3.078464 2 C s 329 -2.734881 12 O s
300 2.647990 11 C s 199 2.543922 7 C dxy
358 2.352042 13 O s 409 -2.290000 17 H s
Vector 348 Occ=0.000000D+00 E= 3.777677D+00
MO Center= -2.5D-01, 6.6D-01, 1.9D-03, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.042154 2 C s 188 3.439144 7 C s
155 -2.964614 6 C s 217 2.527684 8 C s
160 -2.408803 6 C px 126 2.297105 5 C s
43 2.228112 2 C s 14 -2.169507 1 C s
157 2.179011 6 C py 127 2.097977 5 C px
Vector 349 Occ=0.000000D+00 E= 3.804465D+00
MO Center= 9.3D-01, 4.1D-01, 2.6D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.289203 4 O s 217 3.143520 8 C s
429 3.094059 19 H s 227 -2.960757 8 C dxx
242 2.784634 9 C s 439 -2.642797 20 H s
213 -2.422857 8 C s 300 -2.416406 11 C s
358 2.327175 13 O s 419 -2.330515 18 H s
Vector 350 Occ=0.000000D+00 E= 3.810163D+00
MO Center= -8.2D-01, 3.8D-01, 3.8D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.814532 6 C s 213 4.354480 8 C s
126 -4.197009 5 C s 97 3.185112 4 O s
242 -3.172620 9 C s 184 -2.922048 7 C s
14 -2.801999 1 C s 286 2.559011 10 C dxy
199 -2.511245 7 C dxy 304 2.508867 11 C s
Vector 351 Occ=0.000000D+00 E= 3.823383D+00
MO Center= -1.2D+00, 2.5D-02, -3.4D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 3.127562 8 C s 271 2.897422 10 C s
329 2.738949 12 O s 97 -2.552026 4 O s
300 -2.416955 11 C s 272 2.336464 10 C px
242 -2.309974 9 C s 155 2.252616 6 C s
14 2.138607 1 C s 302 2.068292 11 C py
Vector 352 Occ=0.000000D+00 E= 3.828900D+00
MO Center= 5.2D-01, 5.8D-01, 2.3D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 6.010211 5 C px 273 -5.231968 10 C py
271 -5.013133 10 C s 213 -4.715766 8 C s
242 4.013325 9 C s 300 -3.986906 11 C s
184 3.741698 7 C s 101 3.701964 4 O s
217 2.911524 8 C s 97 2.760894 4 O s
Vector 353 Occ=0.000000D+00 E= 3.846016D+00
MO Center= -1.4D-01, 4.6D-01, 5.6D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 12.494101 9 C s 184 12.279329 7 C s
213 -12.104026 8 C s 271 -12.106184 10 C s
155 -11.119966 6 C s 126 9.139337 5 C s
214 5.712852 8 C px 244 5.164373 9 C py
217 -4.667500 8 C s 127 4.516918 5 C px
Vector 354 Occ=0.000000D+00 E= 3.856509D+00
MO Center= 5.9D-01, 1.7D-01, 1.8D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
429 -4.885378 19 H s 227 4.458529 8 C dxx
199 -4.243180 7 C dxy 122 3.945186 5 C s
257 3.847102 9 C dxy 143 3.588235 5 C dyy
419 3.501102 18 H s 39 -3.171690 2 C s
286 3.121214 10 C dxy 439 3.013194 20 H s
Vector 355 Occ=0.000000D+00 E= 3.913034D+00
MO Center= -2.1D+00, 6.6D-01, -1.7D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.661368 5 C s 271 -5.859433 10 C s
97 -4.251473 4 O s 272 3.644315 10 C px
184 3.089043 7 C s 213 -3.006656 8 C s
155 -2.894059 6 C s 128 -2.444764 5 C py
358 -2.344397 13 O s 188 2.217237 7 C s
Vector 356 Occ=0.000000D+00 E= 3.940178D+00
MO Center= 2.6D-01, -1.3D-01, 2.2D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -15.279214 10 C s 126 13.970921 5 C s
155 -8.998577 6 C s 213 -8.816030 8 C s
184 8.460630 7 C s 242 7.923393 9 C s
273 -6.816164 10 C py 127 6.448350 5 C px
170 4.548245 6 C dxy 257 -4.486422 9 C dxy
Vector 357 Occ=0.000000D+00 E= 3.947842D+00
MO Center= -4.7D-01, -4.4D-01, 2.6D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.108086 5 C s 155 -6.721202 6 C s
271 -6.017021 10 C s 184 4.684660 7 C s
257 -3.665789 9 C dxy 213 -3.203462 8 C s
227 -2.793345 8 C dxx 429 2.641316 19 H s
43 -2.601555 2 C s 122 -2.602479 5 C s
Vector 358 Occ=0.000000D+00 E= 3.967345D+00
MO Center= 2.4D+00, 1.1D+00, 3.3D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 3.969348 10 C s 126 -3.276729 5 C s
155 2.254976 6 C s 242 -2.106603 9 C s
184 -1.822730 7 C s 213 1.797358 8 C s
257 1.285394 9 C dxy 199 -1.038227 7 C dxy
214 -1.037041 8 C px 157 -1.022987 6 C py
Vector 359 Occ=0.000000D+00 E= 3.978727D+00
MO Center= -2.2D+00, 3.4D-01, 1.0D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.269749 5 C s 271 -3.109706 10 C s
97 -2.252479 4 O s 242 1.974758 9 C s
14 1.887319 1 C s 243 -1.598170 9 C px
184 1.500883 7 C s 155 -1.479708 6 C s
213 -1.332023 8 C s 43 -1.203914 2 C s
Vector 360 Occ=0.000000D+00 E= 4.004156D+00
MO Center= 2.1D+00, 1.0D+00, 3.5D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 1.668041 9 C s 271 -1.379734 10 C s
126 1.059977 5 C s 272 -1.058456 10 C px
315 1.053382 11 C dxy 155 -0.912777 6 C s
184 0.854669 7 C s 301 0.781161 11 C px
285 0.749365 10 C dxx 362 0.743108 13 O s
Vector 361 Occ=0.000000D+00 E= 4.007715D+00
MO Center= 9.4D-02, -1.2D+00, -3.4D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.296805 9 C s 272 -4.345965 10 C px
155 -3.242193 6 C s 213 -3.231409 8 C s
271 -2.995597 10 C s 184 2.961898 7 C s
301 2.565900 11 C px 243 -2.421208 9 C px
329 -2.320191 12 O s 128 2.257639 5 C py
Vector 362 Occ=0.000000D+00 E= 4.018142D+00
MO Center= 7.3D-01, 9.8D-01, 3.4D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 1.278891 9 C s 272 -1.192145 10 C px
43 0.974212 2 C s 273 0.955243 10 C py
243 -0.949824 9 C px 128 0.939174 5 C py
271 -0.826063 10 C s 450 0.820286 21 H s
141 0.808997 5 C dxy 11 -0.798628 1 C px
Vector 363 Occ=0.000000D+00 E= 4.030217D+00
MO Center= -1.6D+00, 7.1D-01, -1.3D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.710963 5 C s 271 -3.432324 10 C s
14 -2.956163 1 C s 273 -2.220868 10 C py
184 1.984912 7 C s 155 -1.812135 6 C s
128 -1.778334 5 C py 11 1.728244 1 C px
242 1.731363 9 C s 213 -1.697786 8 C s
Vector 364 Occ=0.000000D+00 E= 4.043900D+00
MO Center= 1.7D+00, 8.6D-01, 2.8D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.143451 1 C s 43 -1.536103 2 C s
217 1.388800 8 C s 242 -1.187463 9 C s
131 1.071792 5 C px 160 -1.042580 6 C px
184 -1.042662 7 C s 213 1.000295 8 C s
155 0.906519 6 C s 271 0.805205 10 C s
Vector 365 Occ=0.000000D+00 E= 4.052311D+00
MO Center= 4.0D-01, 1.9D-01, 1.6D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 4.419011 11 C s 273 4.380109 10 C py
126 -3.928224 5 C s 14 -3.592946 1 C s
128 3.387550 5 C py 43 3.253643 2 C s
170 -3.245650 6 C dxy 141 3.215274 5 C dxy
285 -2.558622 10 C dxx 127 -2.542049 5 C px
Vector 366 Occ=0.000000D+00 E= 4.095882D+00
MO Center= 9.3D-01, 1.4D-01, 1.6D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 9.395527 10 C s 242 -7.001040 9 C s
126 -6.926957 5 C s 213 6.414372 8 C s
227 -5.544806 8 C dxx 429 5.338285 19 H s
257 -3.532241 9 C dxy 439 -3.327269 20 H s
209 -3.310510 8 C s 259 2.904297 9 C dyy
Vector 367 Occ=0.000000D+00 E= 4.118804D+00
MO Center= -8.4D-01, 9.1D-01, 2.9D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.211118 7 C s 271 -4.831790 10 C s
419 4.124502 18 H s 14 3.756280 1 C s
213 -3.540602 8 C s 242 3.377496 9 C s
201 -3.249593 7 C dyy 97 -3.222217 4 O s
199 -3.173648 7 C dxy 180 -3.142058 7 C s
Vector 368 Occ=0.000000D+00 E= 4.125073D+00
MO Center= -2.8D+00, 6.8D-01, -1.8D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.886472 5 C s 242 -2.131140 9 C s
450 -2.129111 21 H s 272 2.114492 10 C px
419 -2.121688 18 H s 199 2.068943 7 C dxy
128 -1.990056 5 C py 273 -1.954129 10 C py
184 -1.730466 7 C s 97 1.691467 4 O s
Vector 369 Occ=0.000000D+00 E= 4.138160D+00
MO Center= -1.6D+00, 7.8D-01, -1.5D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -9.174828 10 C s 126 8.639485 5 C s
184 6.975291 7 C s 155 -6.276191 6 C s
213 -6.093213 8 C s 242 4.991411 9 C s
14 -2.875574 1 C s 188 2.809139 7 C s
127 2.771192 5 C px 419 2.666506 18 H s
Vector 370 Occ=0.000000D+00 E= 4.149831D+00
MO Center= 1.4D+00, 3.9D-01, 2.3D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.930965 7 C s 126 5.120607 5 C s
213 -4.665177 8 C s 257 -4.054614 9 C dxy
439 -3.676987 20 H s 180 -3.272096 7 C s
141 3.181732 5 C dxy 419 3.182511 18 H s
271 -3.104245 10 C s 286 -2.995135 10 C dxy
Vector 371 Occ=0.000000D+00 E= 4.155340D+00
MO Center= -2.4D+00, 4.7D-01, 1.6D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.276796 4 O s 242 -3.780313 9 C s
184 -3.149616 7 C s 155 2.403537 6 C s
419 -2.395163 18 H s 199 2.339633 7 C dxy
271 2.306916 10 C s 213 2.177472 8 C s
170 2.045823 6 C dxy 201 1.963849 7 C dyy
Vector 372 Occ=0.000000D+00 E= 4.172278D+00
MO Center= 1.7D+00, 8.0D-01, 3.3D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 5.267332 9 C s 409 5.028446 17 H s
213 -4.882688 8 C s 155 4.507662 6 C s
439 4.179481 20 H s 170 3.340938 6 C dxy
259 -3.273383 9 C dyy 209 3.095414 8 C s
127 -2.988757 5 C px 172 -2.924370 6 C dyy
Vector 373 Occ=0.000000D+00 E= 4.195226D+00
MO Center= 5.8D-01, 3.0D-01, 2.8D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 9.240168 6 C s 184 -7.957396 7 C s
213 6.891755 8 C s 242 -4.425376 9 C s
300 4.095048 11 C s 288 3.567344 10 C dyy
286 3.171643 10 C dxy 126 -2.949402 5 C s
214 -2.948305 8 C px 128 -2.797922 5 C py
Vector 374 Occ=0.000000D+00 E= 4.230113D+00
MO Center= 8.9D-01, 6.5D-01, 3.2D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 10.274779 6 C s 242 -9.503325 9 C s
184 -8.996263 7 C s 213 8.611594 8 C s
126 -6.600946 5 C s 151 -4.835623 6 C s
271 4.615602 10 C s 238 4.453964 9 C s
180 4.181056 7 C s 169 -3.714323 6 C dxx
Vector 375 Occ=0.000000D+00 E= 4.260507D+00
MO Center= 8.3D-02, -2.3D-01, 2.2D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 4.638602 8 C s 184 -3.965254 7 C s
217 -3.453753 8 C s 170 -3.402350 6 C dxy
199 -3.242298 7 C dxy 68 -2.966082 3 O s
159 2.777377 6 C s 271 -2.661488 10 C s
450 2.365686 21 H s 230 -2.195664 8 C dyy
Vector 376 Occ=0.000000D+00 E= 4.269862D+00
MO Center= 1.7D+00, 9.3D-01, 3.3D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.205169 5 C s 244 2.982089 9 C py
213 -2.926067 8 C s 184 -2.459798 7 C s
257 -2.425956 9 C dxy 215 2.195425 8 C py
273 -2.145647 10 C py 156 2.043473 6 C px
155 -2.018034 6 C s 170 -1.920753 6 C dxy
Vector 377 Occ=0.000000D+00 E= 4.274536D+00
MO Center= -1.9D+00, 4.5D-02, 2.4D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 2.803416 10 C s 242 -2.397180 9 C s
39 2.030826 2 C s 409 1.943331 17 H s
10 -1.758182 1 C s 302 1.719038 11 C py
68 -1.701084 3 O s 272 1.703239 10 C px
329 1.677228 12 O s 217 -1.591496 8 C s
Vector 378 Occ=0.000000D+00 E= 4.301753D+00
MO Center= 1.2D+00, 3.5D-01, 2.7D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 4.302307 10 C s 156 3.981770 6 C px
126 -3.596033 5 C s 185 3.517995 7 C px
155 3.282939 6 C s 217 2.814733 8 C s
184 -2.730365 7 C s 128 2.680196 5 C py
122 2.630778 5 C s 329 -2.510757 12 O s
Vector 379 Occ=0.000000D+00 E= 4.339765D+00
MO Center= 1.5D+00, 6.3D-01, 3.0D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 4.896518 8 C py 126 4.273715 5 C s
185 -4.024463 7 C px 243 3.933820 9 C px
300 -3.934211 11 C s 140 3.885373 5 C dxx
159 3.663099 6 C s 288 -3.602194 10 C dyy
217 -3.494423 8 C s 304 -3.485630 11 C s
Vector 380 Occ=0.000000D+00 E= 4.404333D+00
MO Center= 6.2D-01, -2.3D-03, 3.4D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 5.682855 5 C py 156 4.928215 6 C px
215 -4.765752 8 C py 185 4.624754 7 C px
213 4.515690 8 C s 242 -4.137445 9 C s
244 -3.875131 9 C py 272 -3.828436 10 C px
273 3.777100 10 C py 243 -3.379477 9 C px
Vector 381 Occ=0.000000D+00 E= 4.411048D+00
MO Center= -2.5D-01, -4.6D-01, 3.5D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 4.672899 10 C px 128 -3.664940 5 C py
185 -3.407331 7 C px 243 3.235513 9 C px
215 3.217092 8 C py 156 -3.114774 6 C px
409 -2.574227 17 H s 180 -2.238499 7 C s
126 -2.068511 5 C s 140 -2.038605 5 C dxx
Vector 382 Occ=0.000000D+00 E= 4.444644D+00
MO Center= 1.4D+00, 3.9D-01, 3.0D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.162045 5 C s 217 -5.999821 8 C s
429 -5.968886 19 H s 128 -5.935780 5 C py
272 5.569724 10 C px 227 5.412622 8 C dxx
439 4.477605 20 H s 159 4.384210 6 C s
257 3.783068 9 C dxy 243 3.430732 9 C px
Vector 383 Occ=0.000000D+00 E= 4.576660D+00
MO Center= 1.2D+00, -3.0D-01, 1.6D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
439 4.948226 20 H s 170 4.786970 6 C dxy
199 3.941687 7 C dxy 300 3.549305 11 C s
184 3.192970 7 C s 259 -2.988208 9 C dyy
419 -2.960580 18 H s 409 2.659111 17 H s
217 -2.623782 8 C s 242 -2.345057 9 C s
Vector 384 Occ=0.000000D+00 E= 4.628747D+00
MO Center= 1.4D+00, 4.9D-01, 3.0D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.812602 5 C s 271 -10.047774 10 C s
242 8.379459 9 C s 213 -7.653833 8 C s
143 -7.506804 5 C dyy 286 -7.195779 10 C dxy
155 -6.953054 6 C s 151 6.599514 6 C s
209 6.335336 8 C s 122 -6.113620 5 C s
Vector 385 Occ=0.000000D+00 E= 4.689847D+00
MO Center= -3.0D+00, 7.6D-01, -1.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.567380 1 C s 43 -4.720291 2 C s
39 2.068937 2 C s 6 1.867315 1 C s
44 1.717001 2 C px 36 1.622332 2 C px
10 -1.581182 1 C s 7 1.542333 1 C px
24 1.461216 1 C dxx 53 -1.433845 2 C dxx
Vector 386 Occ=0.000000D+00 E= 4.729708D+00
MO Center= 2.3D+00, 8.2D-01, 3.1D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -4.490732 10 C s 184 4.355051 7 C s
242 3.879765 9 C s 155 -2.902404 6 C s
286 -2.881506 10 C dxy 217 2.618415 8 C s
131 2.513116 5 C px 126 2.476409 5 C s
429 -2.423840 19 H s 300 -2.062447 11 C s
Vector 387 Occ=0.000000D+00 E= 4.787999D+00
MO Center= 1.2D+00, 7.2D-01, 3.6D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.446775 6 C s 242 -3.560658 9 C s
170 -3.213205 6 C dxy 409 -3.095024 17 H s
257 2.600735 9 C dxy 272 2.036850 10 C px
127 -1.951183 5 C px 439 1.950362 20 H s
126 1.762937 5 C s 160 -1.736937 6 C px
Vector 388 Occ=0.000000D+00 E= 4.997036D+00
MO Center= 1.4D+00, 1.6D-01, 2.4D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.219751 5 C s 101 -1.917534 4 O s
271 1.903103 10 C s 14 -1.874957 1 C s
122 -1.730213 5 C s 304 1.725347 11 C s
300 1.698942 11 C s 429 1.664501 19 H s
239 -1.651541 9 C px 277 1.644038 10 C py
Vector 389 Occ=0.000000D+00 E= 5.045931D+00
MO Center= -3.2D+00, 4.9D-01, -1.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 1.155402 5 C py 8 -0.955527 1 C py
272 -0.959865 10 C px 271 0.952829 10 C s
9 -0.860686 1 C pz 393 -0.857465 15 H py
389 -0.836125 15 H s 384 -0.750933 14 H pz
155 -0.730632 6 C s 390 0.682941 15 H s
Vector 390 Occ=0.000000D+00 E= 5.079465D+00
MO Center= -9.1D-01, -2.1D+00, 1.1D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
357 1.426840 13 O pz 353 -1.146098 13 O pz
361 -1.054471 13 O pz 217 1.046026 8 C s
126 -0.816859 5 C s 188 0.741456 7 C s
14 -0.684731 1 C s 304 -0.678796 11 C s
365 0.640796 13 O pz 273 0.609525 10 C py
Vector 391 Occ=0.000000D+00 E= 5.107670D+00
MO Center= -3.5D-01, 5.3D-01, -9.7D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.740972 2 C s 14 -1.560708 1 C s
286 -1.273536 10 C dxy 124 1.061095 5 C py
126 1.059353 5 C s 182 1.029591 7 C py
184 0.983452 7 C s 180 -0.919520 7 C s
228 -0.898556 8 C dxy 268 -0.890937 10 C px
Vector 392 Occ=0.000000D+00 E= 5.117858D+00
MO Center= -1.2D+00, 1.0D+00, -3.5D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.961781 1 C s 43 -1.946869 2 C s
126 -1.467305 5 C s 188 -1.257303 7 C s
131 -1.235940 5 C px 160 1.045934 6 C px
44 1.007967 2 C px 124 0.995861 5 C py
39 0.979381 2 C s 153 0.865974 6 C py
Vector 393 Occ=0.000000D+00 E= 5.121664D+00
MO Center= 2.7D-01, -1.6D+00, -3.4D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.565732 5 C s 217 1.554731 8 C s
304 -1.445946 11 C s 188 1.403226 7 C s
248 -1.280275 9 C py 160 -1.251904 6 C px
14 1.198959 1 C s 131 1.187796 5 C px
328 -1.191716 12 O pz 324 0.957796 12 O pz
Vector 394 Occ=0.000000D+00 E= 5.132361D+00
MO Center= 1.8D+00, 3.4D-01, 2.0D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 1.889574 6 C px 300 1.605761 11 C s
248 1.575609 9 C py 217 -1.557287 8 C s
188 -1.531237 7 C s 151 -1.476026 6 C s
155 1.402177 6 C s 180 1.356875 7 C s
304 1.314349 11 C s 126 -1.299521 5 C s
Vector 395 Occ=0.000000D+00 E= 5.143429D+00
MO Center= -1.0D+00, 1.2D+00, -5.8D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.036851 4 O s 127 0.987524 5 C px
156 -0.905700 6 C px 209 -0.902666 8 C s
66 0.877316 3 O py 67 0.876612 3 O pz
184 0.871642 7 C s 155 -0.858690 6 C s
101 0.841931 4 O s 141 -0.820333 5 C dxy
Vector 396 Occ=0.000000D+00 E= 5.242477D+00
MO Center= 1.3D+00, 8.0D-01, 3.6D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 4.723711 8 C dxx 201 -4.019054 7 C dyy
257 3.710995 9 C dxy 429 -3.575175 19 H s
419 3.514806 18 H s 273 3.248686 10 C py
180 -2.816920 7 C s 209 2.799649 8 C s
170 -2.718098 6 C dxy 199 -2.552891 7 C dxy
Vector 397 Occ=0.000000D+00 E= 5.256557D+00
MO Center= 5.7D-01, 6.2D-01, 3.4D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 4.021517 5 C py 272 -3.895902 10 C px
199 3.344107 7 C dxy 155 -3.184253 6 C s
227 -3.075785 8 C dxx 170 2.583547 6 C dxy
429 2.550564 19 H s 101 2.507187 4 O s
188 2.298420 7 C s 259 2.269370 9 C dyy
Vector 398 Occ=0.000000D+00 E= 5.339839D+00
MO Center= -4.2D-01, 8.3D-01, -4.5D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.450819 1 C s 217 3.074870 8 C s
43 -2.785030 2 C s 101 2.775515 4 O s
40 -2.380927 2 C px 159 -2.254064 6 C s
44 1.976890 2 C px 39 -1.958114 2 C s
141 1.804067 5 C dxy 228 1.655600 8 C dxy
Vector 399 Occ=0.000000D+00 E= 5.370830D+00
MO Center= -2.1D-01, 4.8D-01, -2.8D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 -3.413114 5 C py 14 3.381132 1 C s
43 -2.784863 2 C s 272 2.748994 10 C px
155 2.172539 6 C s 44 1.862694 2 C px
141 -1.769159 5 C dxy 157 -1.717740 6 C py
271 -1.714777 10 C s 228 -1.682800 8 C dxy
Vector 400 Occ=0.000000D+00 E= 5.431554D+00
MO Center= 8.3D-01, -1.7D+00, -1.9D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 3.602813 10 C dxy 273 -2.840044 10 C py
141 -2.697377 5 C dxy 124 -2.148238 5 C py
302 -1.876698 11 C py 358 -1.777801 13 O s
288 -1.672466 10 C dyy 127 1.546198 5 C px
301 -1.532673 11 C px 128 -1.500668 5 C py
Vector 401 Occ=0.000000D+00 E= 5.640944D+00
MO Center= -1.3D+00, 5.3D-01, 1.7D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
273 3.392303 10 C py 271 3.029965 10 C s
217 2.559247 8 C s 140 -2.488732 5 C dxx
127 -2.376836 5 C px 170 -2.369571 6 C dxy
300 2.276550 11 C s 128 2.245391 5 C py
39 2.222280 2 C s 43 -1.946373 2 C s
Vector 402 Occ=0.000000D+00 E= 5.774356D+00
MO Center= -6.5D-01, -2.0D+00, 1.3D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 3.557455 10 C s 126 -2.989973 5 C s
272 -2.343769 10 C px 285 -2.288323 10 C dxx
300 -1.906081 11 C s 362 1.842576 13 O s
329 -1.739759 12 O s 128 1.713878 5 C py
302 -1.664151 11 C py 143 1.636439 5 C dyy
Vector 403 Occ=0.000000D+00 E= 5.953651D+00
MO Center= -9.8D-01, 3.9D-01, 2.8D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.674809 6 C s 271 4.491558 10 C s
127 -4.187423 5 C px 242 -3.769492 9 C s
184 -3.070649 7 C s 126 -2.946483 5 C s
272 2.874211 10 C px 273 2.383112 10 C py
170 -2.246665 6 C dxy 213 2.063454 8 C s
Vector 404 Occ=0.000000D+00 E= 6.133138D+00
MO Center= -3.0D-01, -2.1D+00, 1.7D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 3.462640 10 C dxy 155 2.617029 6 C s
242 -2.032074 9 C s 257 1.935874 9 C dxy
143 1.875371 5 C dyy 298 -1.741649 11 C py
128 -1.636029 5 C py 126 -1.589950 5 C s
184 -1.577114 7 C s 272 1.494481 10 C px
Vector 405 Occ=0.000000D+00 E= 6.327698D+00
MO Center= -1.6D+00, 1.5D+00, -8.5D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 2.325665 2 C s 155 -2.310269 6 C s
39 -1.983243 2 C s 38 -1.955534 2 C pz
37 1.886840 2 C py 67 -1.560581 3 O pz
66 1.548867 3 O py 126 1.489131 5 C s
184 1.416200 7 C s 57 -1.394688 2 C dyz
Vector 406 Occ=0.000000D+00 E= 6.469871D+00
MO Center= 4.6D-01, -2.6D+00, -2.5D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 2.712917 9 C s 315 2.483214 11 C dxy
297 -2.182756 11 C px 285 1.920794 10 C dxx
298 1.844172 11 C py 317 -1.828782 11 C dyy
238 -1.602489 9 C s 296 -1.604242 11 C s
327 1.573378 12 O py 213 -1.486043 8 C s
Vector 407 Occ=0.000000D+00 E= 6.823687D+00
MO Center= 6.1D-01, -2.7D+00, -3.6D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 -1.280252 12 O dxz 126 1.262454 5 C s
341 -1.005626 12 O dyz 368 -0.775179 13 O dxz
272 0.728697 10 C px 273 -0.712606 10 C py
345 0.640376 12 O dxz 155 -0.561991 6 C s
347 0.511450 12 O dyz 301 -0.437084 11 C px
Vector 408 Occ=0.000000D+00 E= 6.836788D+00
MO Center= -1.5D+00, 1.6D+00, -1.0D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 -1.332266 6 C px 77 1.303504 3 O dxy
78 1.132539 3 O dxz 97 1.050723 4 O s
128 -0.947195 5 C py 184 0.788027 7 C s
83 -0.692863 3 O dxy 185 -0.658899 7 C px
143 -0.633821 5 C dyy 84 -0.606645 3 O dxz
Vector 409 Occ=0.000000D+00 E= 6.901657D+00
MO Center= -1.5D+00, 1.7D+00, -1.1D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 1.404839 5 C px 101 1.285883 4 O s
97 1.186640 4 O s 155 -1.086316 6 C s
273 -1.035239 10 C py 39 -1.002184 2 C s
80 0.915410 3 O dyz 184 0.891445 7 C s
271 -0.884428 10 C s 76 -0.833838 3 O dxx
Vector 410 Occ=0.000000D+00 E= 6.915129D+00
MO Center= -5.5D-01, -2.3D+00, 1.1D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
370 1.534194 13 O dyz 217 1.267640 8 C s
272 -1.231021 10 C px 97 1.155103 4 O s
128 1.145696 5 C py 155 -1.135594 6 C s
242 0.976365 9 C s 376 -0.937150 13 O dyz
160 -0.761468 6 C px 159 -0.682443 6 C s
Vector 411 Occ=0.000000D+00 E= 6.947770D+00
MO Center= 8.8D-01, -2.7D+00, -4.6D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.519702 5 C s 301 -1.285062 11 C px
273 -1.241699 10 C py 358 -1.209795 13 O s
338 1.101514 12 O dxy 315 1.059572 11 C dxy
127 1.010924 5 C px 329 0.998254 12 O s
362 -0.946700 13 O s 271 -0.842407 10 C s
Vector 412 Occ=0.000000D+00 E= 7.019275D+00
MO Center= -1.3D+00, 6.2D-01, -4.6D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 1.775526 5 C py 155 -1.492367 6 C s
272 -1.388108 10 C px 271 1.306236 10 C s
141 -1.013965 5 C dxy 242 0.934617 9 C s
170 -0.836945 6 C dxy 107 0.805166 4 O dxz
273 0.767012 10 C py 79 0.652858 3 O dyy
Vector 413 Occ=0.000000D+00 E= 7.027288D+00
MO Center= -6.6D-01, -1.7D+00, -1.1D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 1.342688 13 O dxz 155 1.121286 6 C s
374 -0.955737 13 O dxz 170 0.832686 6 C dxy
271 -0.798678 10 C s 128 -0.753902 5 C py
43 0.655862 2 C s 286 -0.623439 10 C dxy
339 -0.607978 12 O dxz 316 -0.548948 11 C dxz
Vector 414 Occ=0.000000D+00 E= 7.070585D+00
MO Center= -1.2D+00, 4.9D-01, 7.1D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.783446 4 O s 217 1.486906 8 C s
109 1.319179 4 O dyz 155 -1.315662 6 C s
122 -1.144916 5 C s 126 1.125289 5 C s
115 -0.997041 4 O dyz 140 -0.995809 5 C dxx
160 -0.854543 6 C px 159 -0.847077 6 C s
Vector 415 Occ=0.000000D+00 E= 7.122411D+00
MO Center= -6.1D-02, -1.5D+00, -2.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 1.061610 11 C dxy 341 -0.868133 12 O dyz
126 0.863014 5 C s 286 0.776273 10 C dxy
347 0.698344 12 O dyz 339 0.659872 12 O dxz
170 -0.643598 6 C dxy 43 -0.611517 2 C s
128 -0.565394 5 C py 345 -0.531673 12 O dxz
Vector 416 Occ=0.000000D+00 E= 7.132346D+00
MO Center= -5.8D-01, -6.8D-01, -2.5D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 1.209683 10 C dxy 170 -1.045521 6 C dxy
257 0.860374 9 C dxy 341 0.818524 12 O dyz
143 0.755712 5 C dyy 199 -0.682695 7 C dxy
107 0.653437 4 O dxz 409 -0.628084 17 H s
347 -0.614154 12 O dyz 140 -0.580265 5 C dxx
Vector 417 Occ=0.000000D+00 E= 7.197993D+00
MO Center= -1.1D+00, 6.2D-02, 1.6D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 1.262260 5 C dxy 286 1.232982 10 C dxy
107 -1.143411 4 O dxz 106 -1.015405 4 O dxy
113 0.984559 4 O dxz 257 0.944596 9 C dxy
97 0.918400 4 O s 112 0.899822 4 O dxy
155 0.814664 6 C s 315 0.815907 11 C dxy
Vector 418 Occ=0.000000D+00 E= 7.281086D+00
MO Center= -4.1D-01, -2.0D+00, -1.0D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 4.616327 13 O s 329 -3.025804 12 O s
301 2.993971 11 C px 272 -2.151057 10 C px
126 -2.102361 5 C s 333 -1.557723 12 O s
68 1.522911 3 O s 302 -1.486280 11 C py
362 1.416844 13 O s 242 1.401700 9 C s
Vector 419 Occ=0.000000D+00 E= 7.295705D+00
MO Center= -1.4D+00, 1.0D+00, -7.7D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.433406 3 O s 39 2.019381 2 C s
42 1.962358 2 C pz 101 -1.933179 4 O s
41 -1.874096 2 C py 56 -1.451864 2 C dyy
58 -1.352221 2 C dzz 300 1.309437 11 C s
69 -1.239061 3 O px 71 1.194740 3 O pz
Vector 420 Occ=0.000000D+00 E= 7.330279D+00
MO Center= 1.4D-01, -1.6D+00, -4.8D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.627771 3 O s 329 2.364581 12 O s
317 -2.185799 11 C dyy 286 1.958851 10 C dxy
97 1.772176 4 O s 242 1.635790 9 C s
271 -1.403045 10 C s 155 -1.302028 6 C s
330 -1.275403 12 O px 257 1.226704 9 C dxy
Vector 421 Occ=0.000000D+00 E= 7.367311D+00
MO Center= -7.4D-01, -9.0D-02, -5.7D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.035190 3 O s 97 2.757988 4 O s
53 -1.926951 2 C dxx 10 -1.685535 1 C s
358 1.642534 13 O s 39 1.322820 2 C s
35 -1.306772 2 C s 86 -1.149844 3 O dyz
71 1.131725 3 O pz 70 -1.107699 3 O py
Vector 422 Occ=0.000000D+00 E= 7.391402D+00
MO Center= -9.5D-02, -2.0D+00, -2.2D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 4.413737 13 O s 329 3.874873 12 O s
314 -2.551218 11 C dxx 126 2.418099 5 C s
68 -2.033441 3 O s 242 2.009317 9 C s
296 -1.921498 11 C s 317 -1.777809 11 C dyy
331 1.731160 12 O py 273 -1.683894 10 C py
Vector 423 Occ=0.000000D+00 E= 7.469022D+00
MO Center= -1.0D+00, -5.2D-01, 1.6D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.061353 5 C s 14 -2.026482 1 C s
97 1.960943 4 O s 271 -1.862617 10 C s
155 -1.730347 6 C s 329 1.677096 12 O s
43 1.664523 2 C s 213 -1.565597 8 C s
304 1.507779 11 C s 314 -1.346956 11 C dxx
Vector 424 Occ=0.000000D+00 E= 7.494360D+00
MO Center= -9.3D-01, -9.5D-01, 1.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 2.133164 12 O s 217 1.994313 8 C s
300 1.824496 11 C s 159 -1.784577 6 C s
141 1.761309 5 C dxy 43 -1.715364 2 C s
126 1.620726 5 C s 14 1.575085 1 C s
304 1.448932 11 C s 314 -1.451873 11 C dxx
Vector 425 Occ=0.000000D+00 E= 7.581898D+00
MO Center= -1.0D+00, -5.8D-01, 2.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.948710 4 O s 155 -2.541964 6 C s
127 2.471116 5 C px 98 2.333256 4 O px
122 -1.985991 5 C s 242 1.592352 9 C s
271 -1.563630 10 C s 272 -1.430766 10 C px
140 -1.288149 5 C dxx 143 -1.257178 5 C dyy
Vector 426 Occ=0.000000D+00 E= 7.651851D+00
MO Center= -9.0D-01, -1.2D+00, 2.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
273 -2.384270 10 C py 97 2.249453 4 O s
127 2.070223 5 C px 358 2.016743 13 O s
98 1.870298 4 O px 449 -1.875139 21 H s
126 1.747967 5 C s 140 -1.717182 5 C dxx
122 -1.595762 5 C s 373 -1.428685 13 O dxy
Vector 427 Occ=0.000000D+00 E= 8.613471D+00
MO Center= 1.8D+00, 7.1D-01, 3.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 3.548289 8 C s 126 3.451011 5 C s
180 3.326390 7 C s 238 3.066596 9 C s
151 3.037657 6 C s 14 2.798679 1 C s
184 2.592381 7 C s 43 -2.477709 2 C s
267 2.476472 10 C s 242 2.093942 9 C s
Vector 428 Occ=0.000000D+00 E= 8.742712D+00
MO Center= 1.5D+00, 4.5D-01, 2.9D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 -3.752960 9 C s 151 3.694075 6 C s
267 -3.589715 10 C s 180 3.039159 7 C s
271 -2.691464 10 C s 184 2.629793 7 C s
155 2.459795 6 C s 242 -2.264539 9 C s
284 1.685428 10 C dzz 255 1.655912 9 C dzz
Vector 429 Occ=0.000000D+00 E= 8.752122D+00
MO Center= 1.2D+00, 5.1D-01, 3.1D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.104141 5 C s 122 3.652433 5 C s
209 -3.525797 8 C s 213 -3.092334 8 C s
267 2.981427 10 C s 151 2.465606 6 C s
140 -2.433339 5 C dxx 134 -2.037061 5 C dxx
139 -2.044487 5 C dzz 137 -2.007916 5 C dyy
Vector 430 Occ=0.000000D+00 E= 8.823900D+00
MO Center= -3.1D+00, 8.4D-01, -2.1D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.133866 1 C s 6 5.983119 1 C s
39 4.119424 2 C s 14 3.526780 1 C s
43 -3.340779 2 C s 18 -2.830668 1 C dxx
21 -2.829018 1 C dyy 23 -2.827269 1 C dzz
35 2.683974 2 C s 27 -2.190953 1 C dyy
Vector 431 Occ=0.000000D+00 E= 8.898154D+00
MO Center= -1.4D+00, 5.6D-02, -2.8D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.997911 2 C s 10 -4.730857 1 C s
300 -4.144950 11 C s 35 3.936446 2 C s
296 -3.257472 11 C s 50 -2.267474 2 C dyy
52 -2.270137 2 C dzz 56 -2.262030 2 C dyy
58 -2.268568 2 C dzz 47 -2.213058 2 C dxx
Vector 432 Occ=0.000000D+00 E= 8.905708D+00
MO Center= -4.6D-01, -9.1D-01, -1.7D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 6.693885 11 C s 39 5.730547 2 C s
296 4.485830 11 C s 10 -3.454269 1 C s
304 2.648599 11 C s 35 2.618714 2 C s
308 -2.433351 11 C dxx 311 -2.436163 11 C dyy
313 -2.425506 11 C dzz 314 -2.416055 11 C dxx
Vector 433 Occ=0.000000D+00 E= 8.977186D+00
MO Center= 1.5D+00, 6.9D-01, 3.4D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.813523 7 C s 271 5.357695 10 C s
155 -4.573620 6 C s 242 -4.183827 9 C s
188 -3.532955 7 C s 304 3.469360 11 C s
180 3.339160 7 C s 151 -2.711727 6 C s
267 2.680142 10 C s 300 -2.607468 11 C s
Vector 434 Occ=0.000000D+00 E= 8.994690D+00
MO Center= 1.6D+00, 4.9D-01, 2.9D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.119008 5 C s 213 5.630382 8 C s
155 -4.421767 6 C s 217 -4.325345 8 C s
159 3.648334 6 C s 242 -3.369453 9 C s
209 3.270661 8 C s 271 -2.658999 10 C s
122 2.526276 5 C s 140 -2.362279 5 C dxx
Vector 435 Occ=0.000000D+00 E= 9.105426D+00
MO Center= 1.5D+00, 3.7D-01, 2.8D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.143638 5 C s 271 -8.151006 10 C s
242 7.000625 9 C s 155 -6.595919 6 C s
213 -6.259060 8 C s 184 6.010324 7 C s
300 2.931670 11 C s 238 2.344625 9 C s
209 -2.151271 8 C s 217 2.079518 8 C s
Vector 436 Occ=0.000000D+00 E= 1.773390D+01
MO Center= -1.2D-01, -2.4D+00, -1.6D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
354 5.825408 13 O s 325 4.989332 12 O s
358 4.322122 13 O s 329 3.922165 12 O s
217 2.907012 8 C s 366 -2.473520 13 O dxx
369 -2.475894 13 O dyy 371 -2.485082 13 O dzz
337 -2.110954 12 O dxx 340 -2.115867 12 O dyy
Vector 437 Occ=0.000000D+00 E= 1.785600D+01
MO Center= -1.5D+00, 1.6D+00, -1.0D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 7.185882 3 O s 68 6.781318 3 O s
76 -3.143607 3 O dxx 79 -3.148523 3 O dyy
81 -3.148890 3 O dzz 217 -2.724012 8 C s
82 -2.694815 3 O dxx 85 -2.648536 3 O dyy
87 -2.645646 3 O dzz 72 -2.425362 3 O s
Vector 438 Occ=0.000000D+00 E= 1.798273D+01
MO Center= 9.6D-02, -2.3D+00, -2.0D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 6.092740 12 O s 325 5.412043 12 O s
358 -4.884900 13 O s 354 -4.358325 13 O s
126 2.866594 5 C s 337 -2.419465 12 O dxx
340 -2.427816 12 O dyy 342 -2.424388 12 O dzz
97 2.398501 4 O s 93 2.211349 4 O s
Vector 439 Occ=0.000000D+00 E= 1.801766D+01
MO Center= -1.1D+00, 6.8D-02, 3.2D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.554201 4 O s 93 6.745311 4 O s
108 -3.081893 4 O dyy 105 -3.059290 4 O dxx
110 -3.073321 4 O dzz 111 -2.886353 4 O dxx
116 -2.796331 4 O dzz 114 -2.780810 4 O dyy
127 2.378437 5 C px 68 -2.337053 3 O s
Vector 440 Occ=0.000000D+00 E= 3.482790D+01
MO Center= 1.8D+00, 6.3D-01, 3.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.070967 5 C s 242 3.275997 9 C s
14 3.242967 1 C s 209 3.228955 8 C s
184 3.163841 7 C s 151 2.860211 6 C s
238 2.711579 9 C s 180 2.691367 7 C s
43 -2.547013 2 C s 205 -2.155505 8 C s
Vector 441 Occ=0.000000D+00 E= 3.535156D+01
MO Center= -3.1D+00, 8.0D-01, -1.6D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.640277 1 C s 6 5.630976 1 C s
14 4.430302 1 C s 43 -4.209745 2 C s
2 -4.152481 1 C s 39 3.959825 2 C s
18 -2.541921 1 C dxx 21 -2.530736 1 C dyy
23 -2.529110 1 C dzz 24 -2.485540 1 C dxx
Vector 442 Occ=0.000000D+00 E= 3.582735D+01
MO Center= 1.5D+00, 8.7D-02, 2.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 7.042187 11 C s 184 -5.766608 7 C s
242 4.306565 9 C s 271 -4.259866 10 C s
180 -3.980794 7 C s 176 3.106832 7 C s
296 2.827517 11 C s 292 -2.716058 11 C s
43 2.694807 2 C s 14 -2.550437 1 C s
Vector 443 Occ=0.000000D+00 E= 3.588774D+01
MO Center= -2.0D+00, 1.0D+00, -3.1D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.624336 2 C s 10 -5.916821 1 C s
35 4.231544 2 C s 31 -4.173197 2 C s
53 -3.370794 2 C dxx 56 -3.307445 2 C dyy
58 -3.245317 2 C dzz 50 -2.565003 2 C dyy
52 -2.568568 2 C dzz 47 -2.531353 2 C dxx
Vector 444 Occ=0.000000D+00 E= 3.596684D+01
MO Center= 1.7D+00, 9.7D-01, 3.8D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.148148 6 C s 213 -5.366158 8 C s
217 4.753228 8 C s 242 4.533762 9 C s
151 3.605519 6 C s 209 -3.254846 8 C s
147 -3.132300 6 C s 160 -2.788758 6 C px
172 -2.723577 6 C dyy 205 2.680363 8 C s
Vector 445 Occ=0.000000D+00 E= 3.614846D+01
MO Center= 1.3D+00, -4.7D-01, 1.1D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.752674 8 C s 304 -5.351164 11 C s
188 4.821311 7 C s 184 -4.106943 7 C s
267 -3.970954 10 C s 271 -3.903181 10 C s
300 -3.701219 11 C s 296 -3.538995 11 C s
209 3.163928 8 C s 159 3.035087 6 C s
Vector 446 Occ=0.000000D+00 E= 3.630587D+01
MO Center= 1.2D+00, -4.9D-01, 1.2D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 5.020977 10 C s 300 -4.662612 11 C s
238 4.515421 9 C s 126 -4.167205 5 C s
151 -3.419271 6 C s 234 -2.796750 9 C s
285 -2.382340 10 C dxx 127 -2.302094 5 C px
292 2.289330 11 C s 217 2.252094 8 C s
Vector 447 Occ=0.000000D+00 E= 3.639497D+01
MO Center= 7.2D-01, 2.6D-01, 2.7D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.885641 5 C s 122 3.715470 5 C s
242 -3.265484 9 C s 267 3.189127 10 C s
118 -3.089020 5 C s 180 -3.102816 7 C s
140 -3.000123 5 C dxx 217 -2.779784 8 C s
184 -2.604650 7 C s 300 -2.588599 11 C s
Vector 448 Occ=0.000000D+00 E= 3.686553D+01
MO Center= 9.4D-01, 4.0D-01, 3.0D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.002439 5 C s 271 -5.752436 10 C s
155 -4.447583 6 C s 122 4.083487 5 C s
242 3.933957 9 C s 300 3.634387 11 C s
118 -3.063090 5 C s 151 -2.978093 6 C s
209 -2.978321 8 C s 238 2.964023 9 C s
Vector 449 Occ=0.000000D+00 E= 6.723088D+01
MO Center= 1.2D-01, -2.4D+00, -2.9D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 4.689790 12 O s 325 3.918949 12 O s
354 3.375363 13 O s 358 3.270088 13 O s
321 -3.192175 12 O s 217 2.867956 8 C s
350 -2.695948 13 O s 159 -2.088807 6 C s
320 1.997991 12 O s 343 -1.828548 12 O dxx
Vector 450 Occ=0.000000D+00 E= 6.768246D+01
MO Center= -1.5D+00, 1.5D+00, -1.1D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.228544 3 O s 64 4.979496 3 O s
60 -4.199601 3 O s 217 -2.683971 8 C s
59 2.612121 3 O s 82 -2.518444 3 O dxx
85 -2.482245 3 O dyy 87 -2.482085 3 O dzz
72 -2.458228 3 O s 76 -2.286790 3 O dxx
Vector 451 Occ=0.000000D+00 E= 6.811051D+01
MO Center= -4.9D-02, -2.6D+00, -1.4D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 -6.053751 13 O s 329 5.912032 12 O s
354 -3.813279 13 O s 325 3.331076 12 O s
350 3.285590 13 O s 321 -2.913473 12 O s
126 2.713631 5 C s 272 2.302513 10 C px
377 2.064009 13 O dzz 349 -2.032607 13 O s
Vector 452 Occ=0.000000D+00 E= 6.898080D+01
MO Center= -1.2D+00, 3.4D-01, 4.7D-01, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.802997 4 O s 93 5.083890 4 O s
89 -4.476687 4 O s 127 3.171088 5 C px
217 -3.142520 8 C s 111 -3.052196 4 O dxx
116 -2.950870 4 O dzz 114 -2.921715 4 O dyy
88 2.742742 4 O s 108 -2.496298 4 O dyy
center of mass
--------------
x = 0.03136660 y = -0.04811785 z = -0.00603285
moments of inertia (a.u.)
------------------
1823.038564446265 270.758556054148 -217.499149019885
270.758556054148 2323.449985506839 -35.641126719100
-217.499149019885 -35.641126719100 3829.899303876786
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -47.000000 -47.000000 94.000000
1 1 0 0 -0.658110 -0.247339 -0.247339 -0.163431
1 0 1 0 1.575870 0.520965 0.520965 0.533940
1 0 0 1 0.847951 -0.089971 -0.089971 1.027892
2 2 0 0 -42.578134 -630.433446 -630.433446 1218.288758
2 1 1 0 3.133489 68.988031 68.988031 -134.842574
2 1 0 1 -0.351480 -57.347088 -57.347088 114.342695
2 0 2 0 -65.513777 -468.425736 -468.425736 871.337696
2 0 1 1 1.789207 -11.041912 -11.041912 23.873031
2 0 0 2 -58.083282 -71.145338 -71.145338 84.207395
Line search:
step= 1.00 grad=-5.6D-07 hess= 1.1D-07 energy= -648.178809 mode=accept
new step= 1.00 predicted energy= -648.178809
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 C 6.0000 -3.46425877 0.75853344 -0.15009727
2 C 6.0000 -2.02889308 1.09230137 -0.39087912
3 O 8.0000 -1.59582132 1.86903452 -1.18145098
4 O 8.0000 -1.22741637 0.34664682 0.45265823
5 C 6.0000 0.15788700 0.46619006 0.35394332
6 C 6.0000 0.75277478 1.69747688 0.56323103
7 C 6.0000 2.13209739 1.80288297 0.52018597
8 C 6.0000 2.91063584 0.68075917 0.26970620
9 C 6.0000 2.30267060 -0.54288959 0.06749201
10 C 6.0000 0.91549338 -0.67886443 0.10892521
11 C 6.0000 0.37977287 -2.06472739 -0.11010668
12 O 8.0000 1.08356815 -2.96299966 -0.47861742
13 O 8.0000 -0.91818902 -2.27681200 0.14094763
14 H 1.0000 -3.69980428 0.83694899 0.91118388
15 H 1.0000 -3.65595426 -0.27175638 -0.45659024
16 H 1.0000 -4.08973783 1.43047674 -0.72968274
17 H 1.0000 0.13463104 2.56438228 0.74787919
18 H 1.0000 2.59746478 2.76687460 0.68248427
19 H 1.0000 3.98926873 0.76146239 0.23540828
20 H 1.0000 2.88059999 -1.43601543 -0.12953836
21 H 1.0000 -1.32916390 -1.44675667 0.42008907
Atomic Mass
-----------
C 12.000000
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 779.8988450875
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.1634314029 0.5339398774 1.0278920477
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C9H8O4 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 : 21
No. of electrons : 94
Alpha electrons : 47
Beta electrons : 47
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: 457
number of shells: 191
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-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.
--- ---------- --------- --------- ---------
C 0.70 49 20.0 434
O 0.60 49 18.0 434
H 0.35 45 21.0 434
Grid pruning is: on
Number of quadrature shells: 997
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 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.62889E-07
Largest S eigenvalue : 7.80836E-06
!! The overlap matrix has 5 vectors deemed linearly dependent with
eigenvalues:
4.63D-07 1.32D-06 3.51D-06 5.65D-06 7.81D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe0 formula=C9H8O4 charge=0 mult=1
Time after variat. SCF: 6916.6
Time prior to 1st pass: 6916.7
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.08 62083302
Stack Space remaining (MW): 62.26 62256188
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -648.1788086687 -1.43D+03 1.11D-06 1.27D-07 6976.1
d= 0,ls=0.0,diis 2 -648.1788086408 2.79D-08 7.32D-07 4.16D-07 7035.5
Total DFT energy = -648.178808640807
One electron energy = -2430.657633103550
Coulomb energy = 1088.119800818159
Exchange-Corr. energy = -85.539821442916
Nuclear repulsion energy = 779.898845087499
Numeric. integr. density = 93.999994666690
Total iterative time = 118.8s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.930190D+01
MO Center= -1.2D+00, 3.5D-01, 4.5D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.552835 4 O s 89 0.464187 4 O s
97 0.040651 4 O s
Vector 2 Occ=2.000000D+00 E=-1.925378D+01
MO Center= -9.2D-01, -2.3D+00, 1.4D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
349 0.552776 13 O s 350 0.464451 13 O s
358 0.031776 13 O s
Vector 3 Occ=2.000000D+00 E=-1.923254D+01
MO Center= -1.6D+00, 1.9D+00, -1.2D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.552749 3 O s 60 0.464518 3 O s
68 0.034358 3 O s
Vector 4 Occ=2.000000D+00 E=-1.919328D+01
MO Center= 1.1D+00, -3.0D+00, -4.8D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
320 0.552751 12 O s 321 0.464529 12 O s
329 0.034685 12 O s
Vector 5 Occ=2.000000D+00 E=-1.039239D+01
MO Center= -2.0D+00, 1.1D+00, -3.9D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565175 2 C s 31 0.455138 2 C s
39 0.078478 2 C s
Vector 6 Occ=2.000000D+00 E=-1.036347D+01
MO Center= 3.8D-01, -2.1D+00, -1.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
291 0.565209 11 C s 292 0.455025 11 C s
300 0.054850 11 C s 296 0.026047 11 C s
Vector 7 Occ=2.000000D+00 E=-1.032511D+01
MO Center= 1.6D-01, 4.7D-01, 3.5D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.565221 5 C s 118 0.454649 5 C s
126 0.047110 5 C s 122 0.029982 5 C s
Vector 8 Occ=2.000000D+00 E=-1.026774D+01
MO Center= 9.2D-01, -6.8D-01, 1.1D-01, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 0.565025 10 C s 263 0.454573 10 C s
271 0.036933 10 C s 267 0.032204 10 C s
Vector 9 Occ=2.000000D+00 E=-1.026012D+01
MO Center= -3.5D+00, 7.6D-01, -1.5D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565091 1 C s 2 0.455008 1 C s
10 0.055580 1 C s 14 0.031720 1 C s
6 0.027888 1 C s 43 -0.027557 2 C s
Vector 10 Occ=2.000000D+00 E=-1.025741D+01
MO Center= 2.1D+00, 1.8D+00, 5.2D-01, r^2= 8.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.556455 7 C s 176 0.447928 7 C s
146 0.095938 6 C s 147 0.077260 6 C s
184 0.041145 7 C s 180 0.031068 7 C s
Vector 11 Occ=2.000000D+00 E=-1.025544D+01
MO Center= 7.9D-01, 1.7D+00, 5.6D-01, r^2= 8.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.556875 6 C s 147 0.448136 6 C s
175 -0.095918 7 C s 176 -0.077163 7 C s
151 0.034009 6 C s 155 0.033457 6 C s
Vector 12 Occ=2.000000D+00 E=-1.025215D+01
MO Center= 2.3D+00, -5.3D-01, 7.0D-02, r^2= 5.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 0.561508 9 C s 234 0.451890 9 C s
204 0.062419 8 C s 205 0.050307 8 C s
238 0.033223 9 C s 242 0.031467 9 C s
Vector 13 Occ=2.000000D+00 E=-1.024909D+01
MO Center= 2.9D+00, 6.7D-01, 2.7D-01, r^2= 5.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 0.561202 8 C s 205 0.451705 8 C s
233 -0.062637 9 C s 234 -0.050340 9 C s
213 0.039449 8 C s 209 0.032703 8 C s
Vector 14 Occ=2.000000D+00 E=-1.182923D+00
MO Center= -1.3D+00, 7.3D-01, -3.4D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.418070 4 O s 97 0.255036 4 O s
64 0.230711 3 O s 35 0.197052 2 C s
68 0.147680 3 O s 89 -0.139937 4 O s
122 0.093136 5 C s 88 -0.090627 4 O s
31 -0.086197 2 C s 39 0.085203 2 C s
Vector 15 Occ=2.000000D+00 E=-1.141419D+00
MO Center= -2.7D-01, -2.1D+00, -4.9D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
354 0.407414 13 O s 325 0.242186 12 O s
358 0.241841 13 O s 296 0.221849 11 C s
350 -0.136653 13 O s 329 0.128252 12 O s
292 -0.095552 11 C s 349 -0.088602 13 O s
321 -0.082287 12 O s 64 -0.081470 3 O s
Vector 16 Occ=2.000000D+00 E=-1.098007D+00
MO Center= -1.5D+00, 1.2D+00, -5.5D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.415829 3 O s 93 -0.298441 4 O s
68 0.248343 3 O s 97 -0.197767 4 O s
60 -0.141983 3 O s 35 0.125749 2 C s
89 0.099600 4 O s 38 -0.092439 2 C pz
59 -0.092205 3 O s 37 0.088436 2 C py
Vector 17 Occ=2.000000D+00 E=-1.055862D+00
MO Center= 3.2D-01, -2.5D+00, -1.9D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 0.408991 12 O s 354 -0.315274 13 O s
329 0.281860 12 O s 358 -0.193803 13 O s
321 -0.140429 12 O s 297 0.112273 11 C px
350 0.105509 13 O s 296 0.098444 11 C s
320 -0.091107 12 O s 293 0.089603 11 C px
Vector 18 Occ=2.000000D+00 E=-9.176228D-01
MO Center= 1.3D+00, 4.9D-01, 2.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.215036 10 C s 122 0.213483 5 C s
238 0.200370 9 C s 151 0.196632 6 C s
180 0.197347 7 C s 209 0.182900 8 C s
93 -0.080439 4 O s 263 -0.080438 10 C s
271 0.078282 10 C s 118 -0.077488 5 C s
Vector 19 Occ=2.000000D+00 E=-8.320835D-01
MO Center= -9.6D-01, 7.0D-01, 7.7D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.271257 1 C s 35 0.201418 2 C s
209 0.180816 8 C s 122 -0.167111 5 C s
180 0.149243 7 C s 94 -0.126269 4 O px
68 -0.106960 3 O s 64 -0.104277 3 O s
238 0.104622 9 C s 2 -0.098617 1 C s
Vector 20 Occ=2.000000D+00 E=-8.127736D-01
MO Center= 1.1D+00, 3.5D-01, 2.6D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.278509 10 C s 151 -0.246109 6 C s
180 -0.223683 7 C s 238 0.200369 9 C s
263 -0.102157 10 C s 124 -0.089029 5 C py
147 0.088769 6 C s 6 0.086904 1 C s
296 0.085698 11 C s 176 0.084782 7 C s
Vector 21 Occ=2.000000D+00 E=-7.857222D-01
MO Center= -2.7D-01, 6.7D-01, 1.1D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.267841 1 C s 209 -0.233376 8 C s
122 0.191363 5 C s 151 0.173322 6 C s
238 -0.157626 9 C s 93 -0.111550 4 O s
2 -0.099278 1 C s 36 -0.090834 2 C px
205 0.085590 8 C s 10 0.080343 1 C s
Vector 22 Occ=2.000000D+00 E=-6.975095D-01
MO Center= -3.7D-01, 3.6D-01, 1.7D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.188234 4 O px 209 0.184331 8 C s
6 0.157740 1 C s 98 0.145999 4 O px
35 -0.143164 2 C s 90 0.125476 4 O px
296 -0.125637 11 C s 151 -0.123149 6 C s
267 -0.118708 10 C s 122 0.116178 5 C s
Vector 23 Occ=2.000000D+00 E=-6.807245D-01
MO Center= 1.2D+00, 2.4D-01, 2.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.240977 7 C s 238 -0.218727 9 C s
296 0.185452 11 C s 151 -0.152815 6 C s
124 -0.118343 5 C py 211 0.113263 8 C py
267 0.109425 10 C s 354 -0.105063 13 O s
268 -0.097303 10 C px 419 0.089002 18 H s
Vector 24 Occ=2.000000D+00 E=-6.449874D-01
MO Center= -3.4D-01, -1.5D+00, 1.5D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
355 0.246735 13 O px 296 0.207417 11 C s
351 0.165234 13 O px 359 0.158514 13 O px
449 -0.155643 21 H s 297 -0.131223 11 C px
325 -0.130495 12 O s 448 -0.127052 21 H s
356 -0.115657 13 O py 329 -0.109177 12 O s
Vector 25 Occ=2.000000D+00 E=-6.245800D-01
MO Center= 5.9D-01, 2.7D-01, 2.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.175243 5 C s 238 -0.150315 9 C s
269 0.146686 10 C py 35 0.142742 2 C s
123 0.127686 5 C px 151 -0.122235 6 C s
439 -0.103567 20 H s 265 0.100024 10 C py
242 -0.097940 9 C s 409 -0.097384 17 H s
Vector 26 Occ=2.000000D+00 E=-5.734278D-01
MO Center= 9.3D-01, -6.7D-02, 1.6D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.151047 8 C s 429 0.124268 19 H s
298 0.122363 11 C py 238 -0.121099 9 C s
93 -0.115509 4 O s 152 -0.115731 6 C px
356 0.108730 13 O py 296 0.106700 11 C s
180 -0.105745 7 C s 269 -0.106043 10 C py
Vector 27 Occ=2.000000D+00 E=-5.452397D-01
MO Center= -1.9D+00, 9.8D-01, -3.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.225871 2 C s 68 -0.167884 3 O s
36 -0.162894 2 C px 65 -0.161015 3 O px
7 0.151020 1 C px 64 -0.144112 3 O s
14 -0.142152 1 C s 69 -0.121775 3 O px
44 -0.113179 2 C px 61 -0.110856 3 O px
Vector 28 Occ=2.000000D+00 E=-5.429095D-01
MO Center= -3.6D-01, 8.1D-01, -1.1D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.186438 3 O s 68 0.163511 3 O s
94 -0.139066 4 O px 35 -0.130162 2 C s
95 -0.128581 4 O py 67 -0.124099 3 O pz
99 -0.121521 4 O py 98 -0.114759 4 O px
66 0.109898 3 O py 97 0.109078 4 O s
Vector 29 Occ=2.000000D+00 E=-5.364556D-01
MO Center= -7.7D-01, 6.1D-01, 5.1D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.200539 4 O pz 100 0.183998 4 O pz
92 0.135128 4 O pz 37 0.115827 2 C py
14 -0.111048 1 C s 304 0.110782 11 C s
66 0.100345 3 O py 38 0.095476 2 C pz
272 0.092928 10 C px 131 -0.090101 5 C px
Vector 30 Occ=2.000000D+00 E=-5.117367D-01
MO Center= 9.7D-01, 7.6D-01, 1.6D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.161072 7 C py 210 0.143043 8 C px
419 0.130560 18 H s 296 -0.121227 11 C s
178 0.110923 7 C py 429 0.103087 19 H s
124 -0.100132 5 C py 269 0.100624 10 C py
206 0.099415 8 C px 66 0.094968 3 O py
Vector 31 Occ=2.000000D+00 E=-4.974917D-01
MO Center= -7.0D-01, 6.7D-01, -1.3D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.161245 3 O pz 37 0.131296 2 C py
71 0.118071 3 O pz 63 0.110106 3 O pz
181 -0.110527 7 C px 379 0.104059 14 H s
211 -0.102443 8 C py 68 -0.100596 3 O s
240 0.099733 9 C py 9 0.097388 1 C pz
Vector 32 Occ=2.000000D+00 E=-4.763609D-01
MO Center= 2.1D-02, -1.7D+00, -1.2D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
299 0.223734 11 C pz 357 0.191699 13 O pz
361 0.163145 13 O pz 295 0.144238 11 C pz
353 0.127681 13 O pz 328 0.125139 12 O pz
303 0.114478 11 C pz 327 -0.114355 12 O py
332 0.107613 12 O pz 270 0.099838 10 C pz
Vector 33 Occ=2.000000D+00 E=-4.719842D-01
MO Center= 9.1D-01, -1.5D-01, 1.2D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.155508 6 C py 409 0.138400 17 H s
439 -0.138508 20 H s 240 0.122273 9 C py
239 -0.112884 9 C px 408 0.107818 17 H s
149 0.106973 6 C py 267 0.104327 10 C s
438 -0.104075 20 H s 122 -0.100925 5 C s
Vector 34 Occ=2.000000D+00 E=-4.644250D-01
MO Center= 6.3D-01, -1.4D+00, -1.3D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 0.213637 12 O s 325 0.188551 12 O s
327 -0.185508 12 O py 297 -0.134171 11 C px
323 -0.130725 12 O py 331 -0.126909 12 O py
326 0.121294 12 O px 298 0.113036 11 C py
328 -0.112955 12 O pz 239 -0.099509 9 C px
Vector 35 Occ=2.000000D+00 E=-4.570977D-01
MO Center= -2.1D+00, 4.6D-01, -3.0D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.178021 1 C py 399 0.148788 16 H s
96 -0.137669 4 O pz 68 0.133995 3 O s
66 0.128583 3 O py 389 -0.125490 15 H s
4 0.123192 1 C py 67 -0.118922 3 O pz
14 0.114864 1 C s 100 -0.115315 4 O pz
Vector 36 Occ=2.000000D+00 E=-4.482588D-01
MO Center= -1.7D+00, 7.6D-01, -5.5D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
399 0.184145 16 H s 7 -0.164025 1 C px
94 -0.140899 4 O px 9 -0.139497 1 C pz
398 0.127951 16 H s 98 -0.126933 4 O px
210 0.118250 8 C px 123 0.117175 5 C px
3 -0.112039 1 C px 93 0.108177 4 O s
Vector 37 Occ=2.000000D+00 E=-4.341666D-01
MO Center= -1.4D+00, 5.8D-01, 7.9D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.183472 4 O py 99 0.180302 4 O py
128 -0.157812 5 C py 379 -0.152336 14 H s
9 -0.148326 1 C pz 389 0.148622 15 H s
91 0.124483 4 O py 8 -0.123674 1 C py
66 0.110254 3 O py 211 -0.107819 8 C py
Vector 38 Occ=2.000000D+00 E=-4.286315D-01
MO Center= 6.3D-01, -4.3D-01, 2.1D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
356 0.221453 13 O py 358 -0.164006 13 O s
360 0.164545 13 O py 352 0.151200 13 O py
354 -0.137986 13 O s 181 0.130512 7 C px
419 0.123715 18 H s 152 -0.121011 6 C px
449 0.120345 21 H s 182 0.110186 7 C py
Vector 39 Occ=2.000000D+00 E=-4.083425D-01
MO Center= 1.1D-01, 6.3D-01, -7.0D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.153319 3 O pz 183 -0.123426 7 C pz
71 0.120264 3 O pz 125 -0.118138 5 C pz
66 0.114927 3 O py 154 -0.114448 6 C pz
241 -0.112341 9 C pz 70 0.104167 3 O py
63 0.103299 3 O pz 37 0.099717 2 C py
Vector 40 Occ=2.000000D+00 E=-3.975774D-01
MO Center= 1.3D+00, 5.5D-01, 1.6D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.143404 7 C py 240 0.131462 9 C py
212 -0.116322 8 C pz 439 -0.115836 20 H s
211 -0.103390 8 C py 186 0.097992 7 C py
178 0.096866 7 C py 124 0.090112 5 C py
244 0.089137 9 C py 96 0.088450 4 O pz
Vector 41 Occ=2.000000D+00 E=-3.881578D-01
MO Center= 8.9D-01, -3.6D-02, 1.5D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
356 0.161847 13 O py 268 0.146391 10 C px
210 0.142950 8 C px 239 -0.141770 9 C px
360 0.126671 13 O py 429 0.121465 19 H s
352 0.110008 13 O py 96 -0.108857 4 O pz
152 0.109091 6 C px 181 -0.107860 7 C px
Vector 42 Occ=2.000000D+00 E=-3.634300D-01
MO Center= -1.2D-01, 2.6D-01, -2.1D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 0.224152 5 C py 95 -0.198749 4 O py
99 -0.197950 4 O py 96 -0.135902 4 O pz
100 -0.136354 4 O pz 91 -0.134822 4 O py
66 0.130476 3 O py 67 0.126824 3 O pz
356 -0.126225 13 O py 70 0.115928 3 O py
Vector 43 Occ=2.000000D+00 E=-3.393421D-01
MO Center= 6.7D-02, -2.2D+00, -9.1D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
357 0.305811 13 O pz 361 0.280330 13 O pz
328 -0.261134 12 O pz 332 -0.220799 12 O pz
353 0.203908 13 O pz 324 -0.173839 12 O pz
299 -0.079200 11 C pz 355 0.076516 13 O px
101 -0.073730 4 O s 356 -0.072258 13 O py
Vector 44 Occ=2.000000D+00 E=-3.298017D-01
MO Center= -1.6D+00, 1.4D+00, -7.6D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.358630 3 O px 69 0.322009 3 O px
61 0.242911 3 O px 14 0.216558 1 C s
43 -0.165107 2 C s 44 0.144337 2 C px
95 -0.127217 4 O py 99 -0.117236 4 O py
67 0.114070 3 O pz 71 0.105727 3 O pz
Vector 45 Occ=2.000000D+00 E=-3.004864D-01
MO Center= 8.9D-01, -2.3D+00, -2.8D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
326 0.290657 12 O px 330 0.258981 12 O px
327 0.241568 12 O py 331 0.220709 12 O py
322 0.197795 12 O px 323 0.163534 12 O py
304 -0.124618 11 C s 355 0.124992 13 O px
269 0.122212 10 C py 300 -0.110865 11 C s
Vector 46 Occ=2.000000D+00 E=-2.908586D-01
MO Center= 1.3D+00, -3.6D-02, 1.5D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
270 0.223024 10 C pz 183 -0.198837 7 C pz
274 0.172665 10 C pz 187 -0.161796 7 C pz
154 -0.143459 6 C pz 241 0.144117 9 C pz
266 0.139141 10 C pz 328 -0.130294 12 O pz
179 -0.125339 7 C pz 327 0.117677 12 O py
Vector 47 Occ=2.000000D+00 E=-2.856225D-01
MO Center= 1.3D+00, 5.6D-01, 3.0D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.221485 5 C pz 212 -0.219052 8 C pz
129 0.189286 5 C pz 216 -0.181628 8 C pz
154 0.169985 6 C pz 241 -0.163287 9 C pz
121 0.138536 5 C pz 158 0.138781 6 C pz
208 -0.138086 8 C pz 245 -0.128473 9 C pz
Vector 48 Occ=0.000000D+00 E=-6.088130D-02
MO Center= 1.1D+00, -2.4D-01, 1.4D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 0.450250 10 C pz 133 -0.341370 5 C pz
187 0.270251 7 C pz 191 0.261089 7 C pz
274 0.243953 10 C pz 131 -0.233464 5 C px
249 -0.225287 9 C pz 43 -0.223903 2 C s
303 0.210280 11 C pz 129 -0.201570 5 C pz
Vector 49 Occ=0.000000D+00 E=-3.550864D-02
MO Center= 2.9D-01, 8.1D-01, 6.4D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -0.674221 2 C s 14 0.624732 1 C s
162 0.457012 6 C pz 131 -0.354377 5 C px
133 -0.355001 5 C pz 217 -0.344814 8 C s
160 0.330789 6 C px 188 -0.312702 7 C s
41 0.280646 2 C py 249 0.280771 9 C pz
Vector 50 Occ=0.000000D+00 E=-1.632405D-02
MO Center= -9.6D-01, 9.4D-01, 5.4D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.098411 1 C s 381 -0.743784 14 H s
411 -0.719408 17 H s 217 0.528378 8 C s
131 0.497503 5 C px 44 0.408717 2 C px
160 -0.404731 6 C px 161 0.342206 6 C py
42 0.322348 2 C pz 220 0.317852 8 C pz
Vector 51 Occ=0.000000D+00 E=-1.077758D-02
MO Center= -2.8D+00, 7.6D-01, 3.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.641769 1 C s 217 1.271906 8 C s
43 -1.235807 2 C s 381 -1.201259 14 H s
411 -1.131850 17 H s 391 -1.054968 15 H s
160 -0.919182 6 C px 401 -0.634085 16 H s
246 0.563075 9 C s 190 0.508403 7 C py
Vector 52 Occ=0.000000D+00 E= 1.384742D-03
MO Center= 2.3D+00, 2.1D+00, 5.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.074371 1 C s 43 -2.471252 2 C s
421 2.450017 18 H s 217 -2.249399 8 C s
190 -1.800641 7 C py 431 1.805635 19 H s
131 -1.495341 5 C px 188 -1.193898 7 C s
160 1.049359 6 C px 411 0.959994 17 H s
Vector 53 Occ=0.000000D+00 E= 1.725819D-02
MO Center= 1.4D+00, 9.8D-01, 5.1D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
411 3.440028 17 H s 217 2.830271 8 C s
431 -2.683920 19 H s 161 -2.254794 6 C py
159 -2.221683 6 C s 218 1.923370 8 C px
441 -1.900571 20 H s 189 -1.846622 7 C px
248 -1.656990 9 C py 421 1.115718 18 H s
Vector 54 Occ=0.000000D+00 E= 2.555531D-02
MO Center= -2.3D+00, 6.9D-01, 3.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.132090 1 C s 43 -4.371743 2 C s
401 -2.766770 16 H s 451 1.891830 21 H s
411 1.842879 17 H s 131 -1.755964 5 C px
160 1.589699 6 C px 248 1.361934 9 C py
161 -1.255063 6 C py 421 -1.253471 18 H s
Vector 55 Occ=0.000000D+00 E= 3.257451D-02
MO Center= -1.9D+00, 4.7D-01, 1.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.908711 1 C s 43 -4.900841 2 C s
381 -3.154535 14 H s 44 2.432306 2 C px
431 -2.082124 19 H s 411 1.850843 17 H s
15 1.830698 1 C px 160 1.731177 6 C px
218 1.659313 8 C px 391 1.581365 15 H s
Vector 56 Occ=0.000000D+00 E= 3.362750D-02
MO Center= 2.5D-01, 8.4D-01, 2.2D-01, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
421 -4.387271 18 H s 14 4.172081 1 C s
43 -3.401277 2 C s 190 3.368093 7 C py
411 2.815142 17 H s 441 2.809091 20 H s
161 -2.204603 6 C py 248 2.200697 9 C py
401 1.518270 16 H s 277 -1.501641 10 C py
Vector 57 Occ=0.000000D+00 E= 4.360547D-02
MO Center= 4.8D-01, -5.4D-01, 1.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 1.591200 15 H s 401 -1.288615 16 H s
14 -1.191316 1 C s 431 0.936574 19 H s
451 -0.915149 21 H s 220 0.800438 8 C pz
133 -0.788511 5 C pz 191 -0.764459 7 C pz
190 0.728325 7 C py 421 -0.725442 18 H s
Vector 58 Occ=0.000000D+00 E= 4.664354D-02
MO Center= -3.8D-01, 3.2D-01, 2.6D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.816558 1 C s 43 -5.215404 2 C s
44 2.222182 2 C px 188 -2.129980 7 C s
391 -2.116125 15 H s 401 2.097783 16 H s
441 -2.039671 20 H s 421 1.842352 18 H s
411 -1.825290 17 H s 15 1.630891 1 C px
Vector 59 Occ=0.000000D+00 E= 5.075132D-02
MO Center= 3.8D-01, 8.4D-03, 1.1D-01, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.760372 1 C s 43 -7.714499 2 C s
218 -4.335848 8 C px 431 4.268192 19 H s
441 -4.125539 20 H s 217 4.056528 8 C s
44 3.859847 2 C px 159 -3.877729 6 C s
247 3.147064 9 C px 15 2.965245 1 C px
Vector 60 Occ=0.000000D+00 E= 5.759596D-02
MO Center= 2.1D-01, 7.1D-01, -4.0D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.567199 1 C s 44 4.156745 2 C px
217 -3.437418 8 C s 160 2.818527 6 C px
431 -2.821661 19 H s 441 2.740723 20 H s
421 2.704657 18 H s 159 2.605818 6 C s
190 -2.576993 7 C py 218 2.378394 8 C px
Vector 61 Occ=0.000000D+00 E= 6.253702D-02
MO Center= -5.7D-01, 1.4D-01, 7.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 4.268419 5 C px 451 2.722548 21 H s
391 -2.707601 15 H s 14 2.488705 1 C s
411 -2.073979 17 H s 401 2.043528 16 H s
101 1.809480 4 O s 160 -1.555011 6 C px
161 1.556250 6 C py 304 -1.308150 11 C s
Vector 62 Occ=0.000000D+00 E= 7.125818D-02
MO Center= -6.0D-03, 8.4D-01, -6.6D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
411 3.220642 17 H s 160 2.786834 6 C px
421 -2.735660 18 H s 431 2.274459 19 H s
188 -2.190778 7 C s 304 1.818051 11 C s
381 -1.670305 14 H s 190 1.658270 7 C py
247 1.555059 9 C px 159 -1.502693 6 C s
Vector 63 Occ=0.000000D+00 E= 8.035020D-02
MO Center= -6.5D-01, -7.3D-01, 3.3D-02, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.685758 2 C s 14 -7.316225 1 C s
131 4.869017 5 C px 217 4.622093 8 C s
441 -4.413177 20 H s 160 -3.846492 6 C px
188 3.623354 7 C s 248 -3.179938 9 C py
15 -3.132501 1 C px 159 -3.075903 6 C s
Vector 64 Occ=0.000000D+00 E= 8.412252D-02
MO Center= 4.2D-01, 1.8D-01, -1.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 3.159242 10 C pz 133 -2.525484 5 C pz
14 -1.924115 1 C s 304 -1.875769 11 C s
131 -1.830674 5 C px 411 1.812625 17 H s
307 -1.775329 11 C pz 249 -1.648331 9 C pz
217 -1.610947 8 C s 188 1.598175 7 C s
Vector 65 Occ=0.000000D+00 E= 9.296104D-02
MO Center= -1.8D+00, 4.3D-01, 2.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 6.143214 7 C s 217 5.558918 8 C s
304 -4.839511 11 C s 17 3.665472 1 C pz
160 -3.545327 6 C px 381 -3.516806 14 H s
44 -3.431691 2 C px 130 -2.970954 5 C s
277 -2.707938 10 C py 189 -2.236075 7 C px
Vector 66 Occ=0.000000D+00 E= 9.443447D-02
MO Center= -7.8D-01, 7.7D-01, -5.0D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.797746 1 C s 44 3.596285 2 C px
131 2.955596 5 C px 421 2.464129 18 H s
190 -2.377358 7 C py 46 2.280835 2 C pz
278 -2.199957 10 C pz 133 2.134148 5 C pz
381 -2.074947 14 H s 16 2.057658 1 C py
Vector 67 Occ=0.000000D+00 E= 1.006659D-01
MO Center= -1.3D+00, 1.1D-01, -3.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.367940 2 C s 304 15.237147 11 C s
188 -10.836038 7 C s 14 -9.889680 1 C s
159 -6.854599 6 C s 277 6.601892 10 C py
219 6.454723 8 C py 247 5.358401 9 C px
190 5.177322 7 C py 15 -4.775660 1 C px
Vector 68 Occ=0.000000D+00 E= 1.047030D-01
MO Center= 1.6D+00, 1.0D+00, 2.9D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 9.012114 8 C s 131 6.202574 5 C px
190 5.534340 7 C py 159 -4.834889 6 C s
160 -4.372416 6 C px 14 4.024928 1 C s
421 -3.878310 18 H s 304 3.660271 11 C s
219 3.607037 8 C py 44 3.272370 2 C px
Vector 69 Occ=0.000000D+00 E= 1.079736D-01
MO Center= -4.5D-01, 7.8D-01, 3.4D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.823102 6 C s 217 -10.720691 8 C s
189 6.607133 7 C px 131 -5.219927 5 C px
161 4.951593 6 C py 275 4.845671 10 C s
130 4.619501 5 C s 411 -4.512057 17 H s
190 -4.324127 7 C py 43 3.896599 2 C s
Vector 70 Occ=0.000000D+00 E= 1.164011D-01
MO Center= -3.0D-01, 6.1D-01, 2.6D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.760161 1 C s 217 17.124391 8 C s
188 14.092780 7 C s 304 -13.018481 11 C s
43 -12.563644 2 C s 160 -9.870069 6 C px
130 -6.237675 5 C s 44 5.948526 2 C px
132 -5.681312 5 C py 159 -5.386957 6 C s
Vector 71 Occ=0.000000D+00 E= 1.226736D-01
MO Center= 7.4D-01, 2.9D-01, 3.4D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 7.881138 7 C s 304 -7.189657 11 C s
160 -5.347419 6 C px 411 -4.606008 17 H s
246 -4.026265 9 C s 43 3.788009 2 C s
219 -3.680132 8 C py 130 -3.646651 5 C s
218 -3.420997 8 C px 451 3.195935 21 H s
Vector 72 Occ=0.000000D+00 E= 1.240834D-01
MO Center= 1.8D+00, -5.1D-02, 4.0D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 14.650960 7 C s 304 -14.722654 11 C s
218 10.706811 8 C px 159 9.965929 6 C s
431 -8.597449 19 H s 219 -8.278097 8 C py
43 8.067342 2 C s 14 -7.451272 1 C s
247 -7.290664 9 C px 246 -5.776546 9 C s
Vector 73 Occ=0.000000D+00 E= 1.290346D-01
MO Center= 8.7D-01, 6.9D-01, 2.6D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.110040 8 C s 411 5.968422 17 H s
161 -4.734079 6 C py 431 -4.217228 19 H s
218 3.968404 8 C px 159 -3.325510 6 C s
248 -3.162449 9 C py 44 -3.108718 2 C px
189 -3.032790 7 C px 391 -2.573802 15 H s
Vector 74 Occ=0.000000D+00 E= 1.316245D-01
MO Center= 1.9D+00, 1.2D+00, 4.2D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 11.307450 11 C s 190 10.945559 7 C py
188 -9.947657 7 C s 421 -9.598921 18 H s
43 -6.989982 2 C s 159 -6.571241 6 C s
248 6.224145 9 C py 219 5.592977 8 C py
277 4.678790 10 C py 441 4.652537 20 H s
Vector 75 Occ=0.000000D+00 E= 1.365471D-01
MO Center= 4.6D-01, -5.0D-02, 4.7D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 7.330333 8 C s 14 -5.325786 1 C s
441 -4.855785 20 H s 189 -4.566420 7 C px
44 -4.541559 2 C px 451 -4.205918 21 H s
248 -4.176545 9 C py 131 -3.598787 5 C px
246 3.286450 9 C s 160 -3.243145 6 C px
Vector 76 Occ=0.000000D+00 E= 1.396478D-01
MO Center= -1.5D-01, 5.0D-01, 2.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.964368 8 C s 159 -4.031778 6 C s
160 -3.078062 6 C px 401 -2.940428 16 H s
17 -2.671912 1 C pz 451 2.629380 21 H s
189 -2.598148 7 C px 381 2.577298 14 H s
190 2.235117 7 C py 277 2.111729 10 C py
Vector 77 Occ=0.000000D+00 E= 1.415698D-01
MO Center= -1.1D+00, 6.9D-01, 3.0D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 21.874631 1 C s 43 -14.848621 2 C s
188 -10.530149 7 C s 160 8.649789 6 C px
217 -6.563691 8 C s 44 6.264428 2 C px
304 4.775503 11 C s 130 4.647874 5 C s
411 4.544879 17 H s 131 -4.291452 5 C px
Vector 78 Occ=0.000000D+00 E= 1.466890D-01
MO Center= 2.4D-01, -5.5D-01, -5.2D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 14.850680 8 C s 159 -9.139576 6 C s
14 -7.877360 1 C s 189 -7.334862 7 C px
160 -6.873803 6 C px 190 5.437286 7 C py
391 4.303701 15 H s 304 4.251907 11 C s
219 3.888536 8 C py 246 3.339412 9 C s
Vector 79 Occ=0.000000D+00 E= 1.513133D-01
MO Center= -1.0D+00, 1.3D+00, -8.6D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.736278 1 C s 44 8.859072 2 C px
43 -6.819114 2 C s 217 -6.638502 8 C s
160 5.653573 6 C px 133 4.410782 5 C pz
401 4.089528 16 H s 15 4.023533 1 C px
162 -3.916288 6 C pz 451 -3.674795 21 H s
Vector 80 Occ=0.000000D+00 E= 1.525891D-01
MO Center= 5.6D-01, -1.0D-01, 2.1D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 7.932207 20 H s 247 -7.135929 9 C px
219 -6.285436 8 C py 248 6.102439 9 C py
217 -5.958545 8 C s 14 -5.926025 1 C s
44 -5.735388 2 C px 189 5.348671 7 C px
305 -4.886809 11 C px 131 -4.809843 5 C px
Vector 81 Occ=0.000000D+00 E= 1.602521D-01
MO Center= -6.5D-01, 1.9D-01, 3.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.570835 1 C s 43 -16.631636 2 C s
217 -8.404818 8 C s 44 7.217405 2 C px
160 6.879034 6 C px 188 -5.855243 7 C s
132 4.859708 5 C py 248 4.625064 9 C py
381 -4.205910 14 H s 15 4.127564 1 C px
Vector 82 Occ=0.000000D+00 E= 1.647532D-01
MO Center= 7.0D-01, -7.9D-01, -1.8D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.905941 2 C s 14 -13.340022 1 C s
188 8.257579 7 C s 304 -7.633342 11 C s
130 -6.324787 5 C s 217 6.309356 8 C s
218 6.303622 8 C px 431 -5.721853 19 H s
246 -5.324896 9 C s 305 5.268403 11 C px
Vector 83 Occ=0.000000D+00 E= 1.709438D-01
MO Center= -5.5D-01, 6.8D-01, 9.3D-03, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 9.629797 8 C s 219 8.043986 8 C py
188 -7.396282 7 C s 189 -7.076179 7 C px
159 -6.989910 6 C s 304 4.549293 11 C s
391 4.568300 15 H s 246 4.261410 9 C s
421 4.217573 18 H s 161 4.053057 6 C py
Vector 84 Occ=0.000000D+00 E= 1.728850D-01
MO Center= -5.1D-01, 2.4D-01, 6.4D-02, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 27.081644 8 C s 159 -19.903862 6 C s
160 -13.532955 6 C px 189 -11.340146 7 C px
190 10.239762 7 C py 275 -9.605955 10 C s
131 9.135983 5 C px 218 -9.035263 8 C px
130 -8.585150 5 C s 441 -8.590850 20 H s
Vector 85 Occ=0.000000D+00 E= 1.842589D-01
MO Center= -2.1D-01, 2.9D-01, 2.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 15.838886 1 C s 217 -13.122813 8 C s
188 -12.708513 7 C s 43 -9.944837 2 C s
161 8.102840 6 C py 44 7.829656 2 C px
159 7.636863 6 C s 218 7.045263 8 C px
411 -6.709724 17 H s 160 5.847329 6 C px
Vector 86 Occ=0.000000D+00 E= 1.873793D-01
MO Center= -1.2D-02, 4.6D-01, -1.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 34.577532 1 C s 43 -29.555733 2 C s
44 14.891450 2 C px 217 10.933345 8 C s
15 8.945441 1 C px 160 -7.279764 6 C px
159 -7.009050 6 C s 304 -5.872257 11 C s
131 4.660116 5 C px 218 -4.616679 8 C px
Vector 87 Occ=0.000000D+00 E= 1.910408D-01
MO Center= 8.8D-01, 4.9D-01, 2.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 24.386063 8 C s 159 -17.970554 6 C s
189 -15.517381 7 C px 304 9.375145 11 C s
275 -8.285440 10 C s 219 8.164373 8 C py
43 -7.290741 2 C s 190 7.250143 7 C py
131 -6.702567 5 C px 161 -6.305905 6 C py
Vector 88 Occ=0.000000D+00 E= 1.943663D-01
MO Center= 7.5D-01, 5.9D-01, 2.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.062818 1 C s 44 14.502545 2 C px
131 11.549479 5 C px 277 -7.459129 10 C py
130 -5.957634 5 C s 246 -5.000795 9 C s
43 -4.932041 2 C s 15 4.033311 1 C px
133 3.778669 5 C pz 247 3.224475 9 C px
Vector 89 Occ=0.000000D+00 E= 1.978011D-01
MO Center= 1.6D-01, 1.3D-01, 2.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -24.196171 2 C s 14 23.187193 1 C s
217 17.796014 8 C s 159 -10.159784 6 C s
131 -9.494930 5 C px 189 -9.212714 7 C px
44 8.385423 2 C px 304 -6.930821 11 C s
132 -4.976087 5 C py 247 -4.714846 9 C px
Vector 90 Occ=0.000000D+00 E= 2.016743D-01
MO Center= -2.8D-01, 1.2D-02, 4.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 23.946465 11 C s 188 -23.111576 7 C s
14 -21.125772 1 C s 43 20.448202 2 C s
277 12.634857 10 C py 276 11.238995 10 C px
246 10.971793 9 C s 219 10.538356 8 C py
130 7.958216 5 C s 160 7.318579 6 C px
Vector 91 Occ=0.000000D+00 E= 2.059202D-01
MO Center= 5.1D-01, 3.8D-01, 3.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -26.425640 8 C s 14 25.773235 1 C s
43 -25.499010 2 C s 159 17.086385 6 C s
188 -16.534391 7 C s 189 13.718233 7 C px
130 13.304646 5 C s 160 12.833551 6 C px
161 10.284218 6 C py 304 9.350422 11 C s
Vector 92 Occ=0.000000D+00 E= 2.143346D-01
MO Center= -1.0D+00, 6.0D-02, 1.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 28.376345 8 C s 159 -18.056972 6 C s
43 -15.459322 2 C s 14 13.789510 1 C s
189 -12.825671 7 C px 160 -11.320133 6 C px
130 -8.828775 5 C s 188 7.512413 7 C s
275 -7.143381 10 C s 161 -6.653319 6 C py
Vector 93 Occ=0.000000D+00 E= 2.166811D-01
MO Center= 4.1D-01, 2.7D-01, 7.9D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 25.863735 1 C s 44 17.064469 2 C px
278 -10.739784 10 C pz 133 9.786684 5 C pz
43 -9.460924 2 C s 131 8.603872 5 C px
217 -8.589110 8 C s 160 7.858332 6 C px
132 -6.402808 5 C py 15 6.107010 1 C px
Vector 94 Occ=0.000000D+00 E= 2.275355D-01
MO Center= -3.6D-01, 8.6D-01, -1.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 39.271096 8 C s 160 -24.833364 6 C px
188 19.671494 7 C s 159 -18.704776 6 C s
43 -15.641604 2 C s 189 -14.012049 7 C px
130 -11.974289 5 C s 276 -10.696063 10 C px
304 -9.668142 11 C s 161 -8.587531 6 C py
Vector 95 Occ=0.000000D+00 E= 2.410952D-01
MO Center= 3.5D-01, -4.8D-01, 7.4D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 8.258172 5 C px 133 5.153925 5 C pz
304 4.938372 11 C s 43 4.390183 2 C s
189 4.203374 7 C px 160 -4.129823 6 C px
277 4.042646 10 C py 305 3.980626 11 C px
247 3.823780 9 C px 190 3.760706 7 C py
Vector 96 Occ=0.000000D+00 E= 2.427523D-01
MO Center= -6.5D-01, 7.5D-01, 2.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 46.180630 8 C s 159 -29.809869 6 C s
160 -24.236698 6 C px 189 -19.333997 7 C px
130 -15.162861 5 C s 131 14.287565 5 C px
190 14.206177 7 C py 275 -12.065105 10 C s
14 10.545016 1 C s 188 9.809797 7 C s
Vector 97 Occ=0.000000D+00 E= 2.496954D-01
MO Center= 7.8D-01, 2.4D-01, -1.8D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -33.028484 8 C s 159 32.477859 6 C s
188 29.344629 7 C s 304 -29.349168 11 C s
14 -24.300582 1 C s 219 -23.081345 8 C py
43 20.139523 2 C s 189 18.430428 7 C px
246 -16.372753 9 C s 190 -15.472213 7 C py
Vector 98 Occ=0.000000D+00 E= 2.535280D-01
MO Center= 1.3D+00, 1.9D-01, 3.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 36.586856 8 C s 159 -30.843934 6 C s
189 -21.827394 7 C px 219 17.634983 8 C py
304 16.502430 11 C s 190 14.845117 7 C py
275 -12.855675 10 C s 131 11.785727 5 C px
188 -10.910461 7 C s 161 -10.824217 6 C py
Vector 99 Occ=0.000000D+00 E= 2.602346D-01
MO Center= 5.2D-01, 1.5D-03, 1.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 -44.663160 11 C s 188 43.009485 7 C s
219 -19.077034 8 C py 247 -16.942137 9 C px
159 15.967001 6 C s 277 -16.001252 10 C py
14 13.759790 1 C s 246 -12.627208 9 C s
248 -10.965135 9 C py 306 -10.018767 11 C py
Vector 100 Occ=0.000000D+00 E= 2.663782D-01
MO Center= 2.7D-01, -2.6D-01, -1.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 48.209524 7 C s 304 -42.215790 11 C s
217 35.396062 8 C s 160 -20.389420 6 C px
130 -16.805514 5 C s 132 -14.472247 5 C py
276 -14.469959 10 C px 248 -14.325084 9 C py
277 -13.648251 10 C py 247 -13.489198 9 C px
Vector 101 Occ=0.000000D+00 E= 2.730956D-01
MO Center= -1.2D+00, 2.2D-01, -1.9D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 28.908808 8 C s 188 23.893891 7 C s
160 -17.589745 6 C px 130 -15.813530 5 C s
159 -14.498886 6 C s 131 14.244388 5 C px
304 -13.974829 11 C s 43 11.638966 2 C s
189 -10.220250 7 C px 248 -9.510805 9 C py
Vector 102 Occ=0.000000D+00 E= 2.833030D-01
MO Center= 7.4D-01, 1.4D+00, 4.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 17.455465 7 C s 304 -17.072526 11 C s
131 11.592564 5 C px 160 -11.474504 6 C px
43 11.281208 2 C s 190 -11.132264 7 C py
130 -10.499983 5 C s 421 8.863075 18 H s
217 8.798597 8 C s 246 -7.987399 9 C s
Vector 103 Occ=0.000000D+00 E= 2.892159D-01
MO Center= 5.0D-01, -6.5D-01, 3.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 14.831507 7 C s 160 -13.366198 6 C px
131 11.861006 5 C px 217 10.319964 8 C s
304 -9.884543 11 C s 130 -9.350156 5 C s
246 -7.787934 9 C s 247 -7.772275 9 C px
441 6.664068 20 H s 14 -6.561406 1 C s
Vector 104 Occ=0.000000D+00 E= 2.914794D-01
MO Center= -5.8D-01, -3.6D-01, -7.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.532848 2 C s 14 -12.504198 1 C s
39 6.289080 2 C s 44 -5.113117 2 C px
72 -4.337902 3 O s 101 -4.257387 4 O s
15 -3.968465 1 C px 277 3.360713 10 C py
304 2.636362 11 C s 248 -2.419303 9 C py
Vector 105 Occ=0.000000D+00 E= 3.018990D-01
MO Center= -7.4D-01, 1.9D-01, -3.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 7.807436 8 C s 159 -6.626695 6 C s
218 -6.381992 8 C px 160 -6.248385 6 C px
131 5.947199 5 C px 247 4.814509 9 C px
43 4.357610 2 C s 219 4.140194 8 C py
248 -3.937174 9 C py 275 -3.633703 10 C s
Vector 106 Occ=0.000000D+00 E= 3.085112D-01
MO Center= -4.1D-01, -1.3D+00, 2.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 26.311910 1 C s 43 -15.710039 2 C s
159 -15.519751 6 C s 217 13.066040 8 C s
188 -11.925152 7 C s 44 11.442048 2 C px
190 9.561009 7 C py 219 8.558455 8 C py
247 8.416288 9 C px 304 8.239992 11 C s
Vector 107 Occ=0.000000D+00 E= 3.110603D-01
MO Center= 4.5D-01, -2.1D-01, 2.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 43.517358 8 C s 159 -29.420561 6 C s
189 -21.369534 7 C px 160 -17.394399 6 C px
161 -14.479893 6 C py 190 13.267121 7 C py
275 -13.025691 10 C s 219 10.518279 8 C py
130 -10.355274 5 C s 248 -9.915843 9 C py
Vector 108 Occ=0.000000D+00 E= 3.127225D-01
MO Center= 3.0D-01, -1.8D+00, -4.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.668100 1 C s 306 -5.267315 11 C py
304 -5.068206 11 C s 218 4.863004 8 C px
190 -4.766392 7 C py 132 -3.525803 5 C py
248 -3.494963 9 C py 160 3.442290 6 C px
188 3.434007 7 C s 450 -3.174281 21 H s
Vector 109 Occ=0.000000D+00 E= 3.174105D-01
MO Center= -8.3D-01, 5.1D-01, -5.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 23.664987 8 C s 14 22.694999 1 C s
43 -17.918173 2 C s 160 -14.167287 6 C px
159 -12.582227 6 C s 188 9.964096 7 C s
304 -9.988823 11 C s 218 -8.220648 8 C px
130 -7.489825 5 C s 189 -7.473070 7 C px
Vector 110 Occ=0.000000D+00 E= 3.212911D-01
MO Center= -5.5D-01, -9.1D-01, 2.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 10.873758 8 C s 159 -8.602892 6 C s
218 -7.607238 8 C px 304 7.518858 11 C s
160 -7.414042 6 C px 276 -6.163792 10 C px
362 -5.767684 13 O s 247 5.278083 9 C px
101 -5.034632 4 O s 189 -4.804456 7 C px
Vector 111 Occ=0.000000D+00 E= 3.243266D-01
MO Center= -4.4D-01, 7.3D-01, -2.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 29.453767 1 C s 43 -28.615727 2 C s
159 14.776866 6 C s 217 -13.715315 8 C s
218 10.973830 8 C px 160 10.216325 6 C px
131 -9.362708 5 C px 275 8.278942 10 C s
190 -8.070342 7 C py 277 -8.080887 10 C py
Vector 112 Occ=0.000000D+00 E= 3.304561D-01
MO Center= 6.5D-01, -7.8D-01, -2.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 35.217272 8 C s 160 -19.800834 6 C px
159 -18.990670 6 C s 43 -18.660868 2 C s
189 -13.544627 7 C px 218 -12.857321 8 C px
14 11.435798 1 C s 188 10.691472 7 C s
130 -8.549930 5 C s 275 -7.971751 10 C s
Vector 113 Occ=0.000000D+00 E= 3.396037D-01
MO Center= 1.0D-01, 2.9D-01, 3.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 21.862125 1 C s 217 -14.922644 8 C s
188 -14.476325 7 C s 160 12.650779 6 C px
304 12.193294 11 C s 132 11.760336 5 C py
43 -10.963617 2 C s 276 9.808275 10 C px
44 9.339381 2 C px 411 8.454902 17 H s
Vector 114 Occ=0.000000D+00 E= 3.418251D-01
MO Center= 5.2D-01, 4.5D-01, -7.7D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.957128 1 C s 44 10.590048 2 C px
248 -9.152981 9 C py 304 -8.963452 11 C s
43 -6.817092 2 C s 190 -6.645059 7 C py
131 6.502749 5 C px 217 6.439688 8 C s
161 6.199478 6 C py 132 -5.562714 5 C py
Vector 115 Occ=0.000000D+00 E= 3.539683D-01
MO Center= -4.2D-01, 1.5D-02, 6.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.431266 4 O s 131 7.722948 5 C px
276 -6.115717 10 C px 247 6.006191 9 C px
218 -5.757565 8 C px 441 -4.292159 20 H s
14 3.818198 1 C s 132 -3.832656 5 C py
431 3.489025 19 H s 184 -3.119343 7 C s
Vector 116 Occ=0.000000D+00 E= 3.555136D-01
MO Center= -3.2D-01, -3.5D-01, -4.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -17.433642 2 C s 14 17.159441 1 C s
217 -12.866570 8 C s 159 11.891245 6 C s
190 -10.280485 7 C py 362 -7.316260 13 O s
277 -7.133359 10 C py 305 -6.762082 11 C px
275 6.388150 10 C s 160 6.013672 6 C px
Vector 117 Occ=0.000000D+00 E= 3.591239D-01
MO Center= 1.2D+00, -6.2D-01, -4.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 23.739895 7 C s 14 -21.218493 1 C s
43 18.643260 2 C s 304 -18.648258 11 C s
217 17.147049 8 C s 248 -11.857321 9 C py
189 -10.488314 7 C px 44 -10.295216 2 C px
130 -9.800589 5 C s 218 7.792100 8 C px
Vector 118 Occ=0.000000D+00 E= 3.646528D-01
MO Center= 1.6D-01, -8.9D-01, 3.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.636665 2 C s 14 -13.622098 1 C s
188 7.579296 7 C s 190 -7.587101 7 C py
246 -7.348719 9 C s 277 -7.361410 10 C py
217 -7.237375 8 C s 101 6.805322 4 O s
304 -5.665649 11 C s 130 -5.633004 5 C s
Vector 119 Occ=0.000000D+00 E= 3.726658D-01
MO Center= 4.0D-01, -6.1D-01, -1.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 21.499251 8 C s 160 -14.077143 6 C px
159 -13.005832 6 C s 362 -12.529755 13 O s
247 12.405594 9 C px 218 -10.632212 8 C px
276 -10.581681 10 C px 219 9.217399 8 C py
304 8.692810 11 C s 441 -8.290572 20 H s
Vector 120 Occ=0.000000D+00 E= 3.832543D-01
MO Center= -4.7D-01, 6.1D-01, -3.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.233955 1 C s 44 11.499570 2 C px
188 -5.771879 7 C s 160 5.657852 6 C px
217 -4.981204 8 C s 271 4.608759 10 C s
43 -3.679548 2 C s 184 -3.427483 7 C s
101 -3.366099 4 O s 102 3.353961 4 O px
Vector 121 Occ=0.000000D+00 E= 3.898648D-01
MO Center= 3.9D-01, 2.6D-01, -1.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 7.744299 5 C px 304 -7.644479 11 C s
218 7.498722 8 C px 44 6.322394 2 C px
271 -6.161505 10 C s 43 5.537878 2 C s
188 5.541934 7 C s 247 -5.467441 9 C px
431 -4.116514 19 H s 130 -4.041722 5 C s
Vector 122 Occ=0.000000D+00 E= 4.013805D-01
MO Center= -1.5D+00, 2.0D-01, 1.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 25.247820 2 C s 14 -22.085171 1 C s
217 -18.801326 8 C s 160 13.230557 6 C px
44 -10.551044 2 C px 159 9.474915 6 C s
362 -9.479602 13 O s 304 8.320441 11 C s
450 7.604984 21 H s 188 -6.682136 7 C s
Vector 123 Occ=0.000000D+00 E= 4.224208D-01
MO Center= 1.9D-01, 3.0D-01, 2.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 17.831750 8 C s 160 -12.546145 6 C px
159 -11.048779 6 C s 190 8.511971 7 C py
44 -8.306291 2 C px 14 -7.341300 1 C s
218 -7.279548 8 C px 131 7.220136 5 C px
188 6.132491 7 C s 276 -5.731230 10 C px
Vector 124 Occ=0.000000D+00 E= 4.278176D-01
MO Center= 2.5D-01, -1.3D+00, 8.3D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.139976 2 C s 159 -12.411056 6 C s
217 11.813913 8 C s 14 -11.152379 1 C s
304 10.163427 11 C s 219 6.893449 8 C py
189 -6.813715 7 C px 190 6.746703 7 C py
276 6.471469 10 C px 101 6.367757 4 O s
Vector 125 Occ=0.000000D+00 E= 4.349029D-01
MO Center= -1.3D+00, 1.8D-01, -1.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 6.877579 5 C px 277 5.064986 10 C py
10 4.837972 1 C s 155 -4.219334 6 C s
160 -4.207904 6 C px 247 3.704010 9 C px
217 3.670813 8 C s 304 3.456534 11 C s
39 3.434317 2 C s 362 3.218364 13 O s
Vector 126 Occ=0.000000D+00 E= 4.415223D-01
MO Center= 1.4D-02, -2.4D-02, 1.5D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 17.487941 8 C s 188 12.343335 7 C s
160 -10.455147 6 C px 43 -10.078314 2 C s
130 -9.330459 5 C s 159 -8.892742 6 C s
277 -8.933309 10 C py 14 8.377932 1 C s
304 -8.019486 11 C s 126 6.747181 5 C s
Vector 127 Occ=0.000000D+00 E= 4.501578D-01
MO Center= -1.2D+00, 8.0D-01, -1.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 -7.887136 11 C s 188 7.691148 7 C s
72 6.070455 3 O s 131 5.921959 5 C px
217 5.585745 8 C s 242 -5.337481 9 C s
10 -5.293273 1 C s 248 -4.974812 9 C py
362 4.629537 13 O s 160 -4.275887 6 C px
Vector 128 Occ=0.000000D+00 E= 4.545414D-01
MO Center= 8.4D-01, 8.5D-01, 2.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 13.075218 11 C s 188 -10.541068 7 C s
242 6.147683 9 C s 247 6.047944 9 C px
217 -6.011078 8 C s 132 5.038758 5 C py
130 4.621246 5 C s 219 4.515313 8 C py
160 4.363060 6 C px 248 4.344638 9 C py
Vector 129 Occ=0.000000D+00 E= 4.771718D-01
MO Center= 4.8D-02, 5.3D-01, -1.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 8.252225 8 C s 14 -6.833647 1 C s
43 5.568557 2 C s 160 -5.557079 6 C px
189 -5.193004 7 C px 155 -4.563528 6 C s
159 -4.308201 6 C s 277 3.839161 10 C py
304 3.605725 11 C s 72 -3.377139 3 O s
Vector 130 Occ=0.000000D+00 E= 4.777290D-01
MO Center= -2.1D-01, 1.1D-01, 1.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.796719 2 C s 14 -11.593834 1 C s
217 -8.945211 8 C s 160 7.331771 6 C px
72 -5.807530 3 O s 131 -5.500288 5 C px
155 5.272848 6 C s 159 4.808580 6 C s
101 -4.486266 4 O s 305 4.403465 11 C px
Vector 131 Occ=0.000000D+00 E= 4.868599D-01
MO Center= 1.4D-01, 2.3D-01, 1.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -29.709990 2 C s 14 29.157122 1 C s
217 25.373266 8 C s 160 -13.014008 6 C px
159 -10.852401 6 C s 44 10.456379 2 C px
188 10.315200 7 C s 304 -9.058158 11 C s
126 8.293973 5 C s 189 -7.037391 7 C px
Vector 132 Occ=0.000000D+00 E= 4.970654D-01
MO Center= 1.3D+00, -1.3D-01, 2.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 14.964925 11 C s 43 13.749466 2 C s
14 -10.595868 1 C s 188 -10.600929 7 C s
300 8.320669 11 C s 247 6.121768 9 C px
131 6.085966 5 C px 126 -5.720903 5 C s
333 -5.748058 12 O s 132 4.893764 5 C py
Vector 133 Occ=0.000000D+00 E= 5.045592D-01
MO Center= 5.7D-01, 3.8D-01, 3.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 20.474898 8 C s 159 -17.642745 6 C s
43 -10.984544 2 C s 300 10.306174 11 C s
14 9.870118 1 C s 189 -9.044166 7 C px
190 7.863107 7 C py 160 -7.539921 6 C px
219 7.555889 8 C py 161 -7.366805 6 C py
Vector 134 Occ=0.000000D+00 E= 5.078997D-01
MO Center= -2.8D-01, 3.2D-01, 2.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.769003 1 C s 43 -10.363621 2 C s
217 9.242279 8 C s 126 -7.889531 5 C s
159 -5.733699 6 C s 161 -5.696250 6 C py
190 5.377361 7 C py 277 -4.894207 10 C py
188 4.664551 7 C s 44 4.221549 2 C px
Vector 135 Occ=0.000000D+00 E= 5.169745D-01
MO Center= -4.7D-01, 6.6D-01, 1.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 21.976543 7 C s 304 -15.177139 11 C s
217 11.816021 8 C s 14 -11.203828 1 C s
43 10.189655 2 C s 130 -9.424569 5 C s
160 -9.385151 6 C px 131 8.333703 5 C px
10 -8.067820 1 C s 246 -7.835360 9 C s
Vector 136 Occ=0.000000D+00 E= 5.336084D-01
MO Center= 1.5D+00, 3.2D-01, 2.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 12.663807 9 C s 213 -9.535786 8 C s
184 7.256678 7 C s 271 -7.078033 10 C s
155 -6.444196 6 C s 101 6.257509 4 O s
131 6.162148 5 C px 190 -5.677828 7 C py
218 5.500434 8 C px 160 -5.198146 6 C px
Vector 137 Occ=0.000000D+00 E= 5.372600D-01
MO Center= -2.5D-01, 2.4D-01, 3.7D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 16.011741 11 C s 188 -13.198784 7 C s
39 8.101180 2 C s 219 6.836275 8 C py
14 -6.043817 1 C s 247 5.676609 9 C px
159 -5.366010 6 C s 10 -4.806500 1 C s
246 4.164823 9 C s 132 4.107989 5 C py
Vector 138 Occ=0.000000D+00 E= 5.470007D-01
MO Center= -1.7D+00, 2.9D-01, -2.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 7.936699 7 C s 304 -7.870730 11 C s
10 -6.224959 1 C s 159 5.287207 6 C s
219 -4.289839 8 C py 300 -3.685588 11 C s
247 -3.579050 9 C px 11 2.899274 1 C px
189 2.742233 7 C px 246 -2.749061 9 C s
Vector 139 Occ=0.000000D+00 E= 5.535149D-01
MO Center= -3.3D-01, 6.0D-01, -2.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.263989 1 C s 14 -5.585971 1 C s
131 -5.295829 5 C px 184 -4.089514 7 C s
44 -3.843078 2 C px 126 -3.817165 5 C s
217 -3.754138 8 C s 43 3.362795 2 C s
130 3.315234 5 C s 155 3.323183 6 C s
Vector 140 Occ=0.000000D+00 E= 5.541625D-01
MO Center= -2.1D+00, 7.4D-01, 5.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 -9.670804 11 C s 188 9.479333 7 C s
159 5.972797 6 C s 219 -4.743923 8 C py
10 4.643649 1 C s 39 -4.410599 2 C s
247 -4.011262 9 C px 14 -3.594833 1 C s
275 3.454537 10 C s 380 -3.389691 14 H s
Vector 141 Occ=0.000000D+00 E= 5.615641D-01
MO Center= -6.5D-02, 3.2D-01, 2.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 21.483270 8 C s 159 -16.694607 6 C s
39 -11.311210 2 C s 189 -10.414502 7 C px
14 7.882997 1 C s 275 -7.070589 10 C s
190 6.907539 7 C py 219 6.911745 8 C py
300 6.938876 11 C s 161 -6.694655 6 C py
Vector 142 Occ=0.000000D+00 E= 5.655899D-01
MO Center= 1.2D+00, 4.9D-01, 7.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 15.069293 11 C s 188 -11.435515 7 C s
14 -8.608665 1 C s 159 -8.058097 6 C s
219 6.971590 8 C py 10 -5.648189 1 C s
44 -5.443574 2 C px 217 5.332586 8 C s
246 5.145944 9 C s 132 4.939579 5 C py
Vector 143 Occ=0.000000D+00 E= 5.782015D-01
MO Center= -1.3D+00, 4.5D-01, 5.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 21.350610 8 C s 39 14.113808 2 C s
188 11.200872 7 C s 159 -10.597054 6 C s
160 -10.387090 6 C px 189 -8.411317 7 C px
161 -7.793949 6 C py 14 -6.808007 1 C s
450 -6.510569 21 H s 10 -6.409452 1 C s
Vector 144 Occ=0.000000D+00 E= 5.841004D-01
MO Center= -1.2D+00, 7.0D-01, -8.4D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -8.050603 8 C s 14 7.982887 1 C s
126 7.789545 5 C s 39 -6.439984 2 C s
159 5.620546 6 C s 44 5.410840 2 C px
277 -5.111517 10 C py 190 -4.625828 7 C py
189 3.687883 7 C px 219 -3.651354 8 C py
Vector 145 Occ=0.000000D+00 E= 5.986453D-01
MO Center= 6.7D-01, 1.1D+00, 2.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 12.059573 7 C s 43 11.668831 2 C s
304 -11.595727 11 C s 14 -10.793231 1 C s
155 9.963575 6 C s 184 -9.555214 7 C s
159 6.603451 6 C s 213 6.408174 8 C s
219 -5.818117 8 C py 271 -5.503267 10 C s
Vector 146 Occ=0.000000D+00 E= 6.071643D-01
MO Center= 4.8D-01, 4.1D-01, 2.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 6.668459 11 C s 217 5.750332 8 C s
43 5.550122 2 C s 131 5.405747 5 C px
44 4.641337 2 C px 304 -3.951428 11 C s
160 -3.298772 6 C px 218 3.274597 8 C px
132 -3.107200 5 C py 188 2.815564 7 C s
Vector 147 Occ=0.000000D+00 E= 6.130461D-01
MO Center= 5.2D-01, 2.5D-01, 4.8D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.448169 1 C s 39 5.376543 2 C s
300 -5.330827 11 C s 43 -4.991279 2 C s
44 4.944390 2 C px 242 4.844926 9 C s
184 -4.717597 7 C s 159 -4.594111 6 C s
126 -4.154968 5 C s 218 -3.923633 8 C px
Vector 148 Occ=0.000000D+00 E= 6.253609D-01
MO Center= 1.3D+00, 7.2D-01, 2.1D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 11.601046 8 C s 159 -9.708512 6 C s
43 -7.411388 2 C s 213 -6.897864 8 C s
304 6.328742 11 C s 219 5.495126 8 C py
189 -5.451108 7 C px 126 -5.366161 5 C s
39 -5.221746 2 C s 184 5.149458 7 C s
Vector 149 Occ=0.000000D+00 E= 6.324442D-01
MO Center= 5.1D-01, 2.2D-01, 3.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.895569 1 C s 43 -11.601707 2 C s
213 -10.976336 8 C s 217 10.725461 8 C s
184 9.081871 7 C s 242 7.424945 9 C s
160 -7.009597 6 C px 450 -6.693645 21 H s
271 -5.774486 10 C s 155 5.156929 6 C s
Vector 150 Occ=0.000000D+00 E= 6.362838D-01
MO Center= -1.0D-01, 1.9D-01, 7.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.228028 1 C s 126 8.040887 5 C s
14 7.322872 1 C s 184 6.806422 7 C s
155 -6.641053 6 C s 39 -6.506673 2 C s
300 4.865555 11 C s 43 -4.093375 2 C s
159 -4.012780 6 C s 213 -3.893499 8 C s
Vector 151 Occ=0.000000D+00 E= 6.399121D-01
MO Center= 3.3D-01, 1.7D-01, 7.2D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.328055 1 C s 43 -13.113418 2 C s
304 -10.537012 11 C s 188 10.469962 7 C s
300 -7.093469 11 C s 217 6.892210 8 C s
39 -6.378527 2 C s 44 5.117195 2 C px
450 -5.057254 21 H s 362 4.951360 13 O s
Vector 152 Occ=0.000000D+00 E= 6.442750D-01
MO Center= 1.2D+00, 8.1D-01, 5.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 11.685509 11 C s 131 9.599280 5 C px
159 -9.291419 6 C s 190 9.324015 7 C py
247 7.807071 9 C px 188 -7.177946 7 C s
218 -6.810834 8 C px 160 -6.390600 6 C px
43 5.774886 2 C s 217 5.338938 8 C s
Vector 153 Occ=0.000000D+00 E= 6.493588D-01
MO Center= 2.4D-01, 3.1D-01, 1.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.144447 1 C s 43 -13.575693 2 C s
304 -11.962207 11 C s 159 11.890975 6 C s
217 -10.724351 8 C s 190 -10.342516 7 C py
160 8.078791 6 C px 10 6.954154 1 C s
213 6.735841 8 C s 155 -6.668349 6 C s
Vector 154 Occ=0.000000D+00 E= 6.566032D-01
MO Center= -9.9D-01, 6.1D-01, -1.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 26.575724 1 C s 43 -17.609984 2 C s
217 9.749848 8 C s 159 -9.358140 6 C s
44 8.121513 2 C px 188 -7.838697 7 C s
190 7.649965 7 C py 10 7.368209 1 C s
304 6.771868 11 C s 160 -5.947783 6 C px
Vector 155 Occ=0.000000D+00 E= 6.706975D-01
MO Center= 1.4D+00, 1.0D+00, 2.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 10.462218 8 C px 14 9.533754 1 C s
161 -9.274215 6 C py 184 -7.408372 7 C s
304 -7.008588 11 C s 188 6.433514 7 C s
242 6.359687 9 C s 247 -6.083418 9 C px
43 -5.559614 2 C s 430 -5.328193 19 H s
Vector 156 Occ=0.000000D+00 E= 6.735613D-01
MO Center= 6.6D-01, -6.7D-03, -4.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 12.770687 8 C s 43 12.502955 2 C s
14 -10.967446 1 C s 159 -7.382029 6 C s
189 -7.225298 7 C px 160 -6.653531 6 C px
248 -5.896685 9 C py 242 5.618099 9 C s
131 5.417629 5 C px 126 -5.308127 5 C s
Vector 157 Occ=0.000000D+00 E= 6.766890D-01
MO Center= 1.1D+00, -1.4D-01, 5.0D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 14.062198 8 C s 14 13.550629 1 C s
159 -10.758539 6 C s 219 9.711921 8 C py
189 -9.542711 7 C px 39 -9.332905 2 C s
43 -7.676368 2 C s 126 -7.684270 5 C s
247 7.508795 9 C px 131 7.389172 5 C px
Vector 158 Occ=0.000000D+00 E= 6.786107D-01
MO Center= 3.3D-01, 6.4D-01, -2.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 16.257872 8 C s 159 -12.017286 6 C s
213 -11.356627 8 C s 189 -8.905541 7 C px
155 5.993850 6 C s 39 5.711165 2 C s
160 -5.123952 6 C px 132 -4.969686 5 C py
219 4.792865 8 C py 275 -4.717865 10 C s
Vector 159 Occ=0.000000D+00 E= 6.928481D-01
MO Center= 1.1D+00, 5.9D-02, 2.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.946823 5 C s 188 10.199925 7 C s
300 9.293535 11 C s 242 9.198790 9 C s
248 -8.164174 9 C py 184 -7.952065 7 C s
43 -7.744477 2 C s 304 -7.035207 11 C s
218 -6.988970 8 C px 276 -6.511698 10 C px
Vector 160 Occ=0.000000D+00 E= 6.947541D-01
MO Center= 6.1D-01, 5.5D-01, -9.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.566890 1 C s 43 -12.443272 2 C s
155 7.053787 6 C s 44 5.670976 2 C px
213 -4.891653 8 C s 131 -4.503349 5 C px
161 4.455990 6 C py 271 4.081264 10 C s
217 -3.988272 8 C s 218 -3.866289 8 C px
Vector 161 Occ=0.000000D+00 E= 7.026966D-01
MO Center= 7.6D-01, 6.9D-01, 2.1D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -6.268239 8 C s 155 5.794315 6 C s
126 -4.963101 5 C s 131 -4.261467 5 C px
271 4.233319 10 C s 450 4.192770 21 H s
39 -4.069753 2 C s 188 -3.807874 7 C s
300 -3.575731 11 C s 10 3.535635 1 C s
Vector 162 Occ=0.000000D+00 E= 7.092249D-01
MO Center= 9.3D-01, -2.0D-01, 3.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 16.523353 11 C s 362 -9.800413 13 O s
242 9.732791 9 C s 271 -9.705461 10 C s
184 -9.563452 7 C s 450 6.713175 21 H s
277 -5.816421 10 C py 190 -5.190860 7 C py
126 -4.395400 5 C s 296 -4.318623 11 C s
Vector 163 Occ=0.000000D+00 E= 7.189010D-01
MO Center= 1.2D+00, 5.9D-02, 1.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 18.795790 8 C s 160 -15.206407 6 C px
188 14.494754 7 C s 213 -10.626531 8 C s
304 -10.598894 11 C s 130 -10.065396 5 C s
300 -9.759079 11 C s 276 -8.780855 10 C px
159 -8.517050 6 C s 218 -8.385010 8 C px
Vector 164 Occ=0.000000D+00 E= 7.255188D-01
MO Center= 4.6D-02, 1.4D-01, -8.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.304991 2 C s 126 4.998393 5 C s
271 4.947792 10 C s 155 -4.530850 6 C s
362 4.405962 13 O s 131 4.306800 5 C px
184 4.024760 7 C s 450 -3.493349 21 H s
217 3.425635 8 C s 10 -3.305779 1 C s
Vector 165 Occ=0.000000D+00 E= 7.417351D-01
MO Center= -3.2D-01, 4.7D-02, 2.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.848037 1 C s 43 -9.076711 2 C s
304 -8.353922 11 C s 188 6.778521 7 C s
10 -6.180791 1 C s 271 5.880395 10 C s
242 -5.786797 9 C s 217 5.179585 8 C s
362 4.717459 13 O s 160 -4.481793 6 C px
Vector 166 Occ=0.000000D+00 E= 7.523228D-01
MO Center= 6.1D-01, -1.3D-01, -9.7D-03, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.696620 2 C s 131 7.170844 5 C px
271 -6.367146 10 C s 155 5.421858 6 C s
10 -4.025682 1 C s 242 -3.822782 9 C s
159 -3.756451 6 C s 301 3.709213 11 C px
130 -3.654704 5 C s 217 3.645555 8 C s
Vector 167 Occ=0.000000D+00 E= 7.560691D-01
MO Center= 1.2D+00, -6.9D-02, 1.3D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.980649 1 C s 43 -7.118799 2 C s
217 -6.415362 8 C s 271 -5.362348 10 C s
450 5.074747 21 H s 160 5.037476 6 C px
188 -3.726664 7 C s 159 3.151620 6 C s
302 2.987036 11 C py 130 2.927004 5 C s
Vector 168 Occ=0.000000D+00 E= 7.644313D-01
MO Center= 4.4D-01, -8.6D-01, 2.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 8.472707 11 C s 188 -7.851565 7 C s
14 7.708169 1 C s 302 -7.496152 11 C py
184 6.417427 7 C s 273 -6.007051 10 C py
272 -5.561282 10 C px 43 -5.412436 2 C s
243 -5.044245 9 C px 215 -4.416195 8 C py
Vector 169 Occ=0.000000D+00 E= 7.743642D-01
MO Center= -6.6D-01, 1.5D-01, 1.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 20.790538 8 C s 159 -13.839320 6 C s
10 -13.472837 1 C s 160 -13.086545 6 C px
190 9.654604 7 C py 39 8.683559 2 C s
304 8.351043 11 C s 218 -7.996930 8 C px
189 -7.604646 7 C px 102 -7.436317 4 O px
Vector 170 Occ=0.000000D+00 E= 7.845758D-01
MO Center= -5.4D-01, 3.9D-01, 8.2D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 8.670106 7 C s 304 -8.177813 11 C s
242 8.061971 9 C s 126 7.828079 5 C s
271 -7.115414 10 C s 213 -5.452327 8 C s
190 -5.307315 7 C py 132 -5.183572 5 C py
39 -5.040419 2 C s 276 -4.970931 10 C px
Vector 171 Occ=0.000000D+00 E= 8.007796D-01
MO Center= 1.3D+00, 6.9D-01, 2.8D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.476765 5 C s 242 10.409650 9 C s
159 9.562143 6 C s 188 7.892287 7 C s
271 -7.804431 10 C s 304 -7.817678 11 C s
39 7.360595 2 C s 184 7.276551 7 C s
155 -6.917515 6 C s 217 -6.351659 8 C s
Vector 172 Occ=0.000000D+00 E= 8.030665D-01
MO Center= 1.1D+00, 2.9D-01, 1.6D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -10.419052 6 C s 126 9.984623 5 C s
271 -8.237944 10 C s 14 -5.697838 1 C s
188 5.679408 7 C s 184 5.566776 7 C s
159 5.392979 6 C s 247 -5.206158 9 C px
304 -4.993769 11 C s 213 -4.885761 8 C s
Vector 173 Occ=0.000000D+00 E= 8.226105D-01
MO Center= 5.9D-01, 5.9D-01, 2.1D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 17.711995 8 C s 126 13.299030 5 C s
159 -10.442130 6 C s 160 -10.461400 6 C px
101 -9.965437 4 O s 39 8.557419 2 C s
189 -8.099369 7 C px 10 -6.765727 1 C s
271 -6.793095 10 C s 14 -6.604396 1 C s
Vector 174 Occ=0.000000D+00 E= 8.406654D-01
MO Center= -4.8D-01, 9.3D-02, 6.1D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -9.465857 10 C s 101 8.877055 4 O s
217 8.652391 8 C s 39 -5.610977 2 C s
160 -5.573591 6 C px 10 4.470119 1 C s
43 -4.361540 2 C s 185 4.184455 7 C px
41 4.074557 2 C py 156 3.976708 6 C px
Vector 175 Occ=0.000000D+00 E= 8.608073D-01
MO Center= -1.1D+00, 1.2D-01, 3.1D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.671931 2 C s 14 -6.939032 1 C s
188 5.111539 7 C s 10 4.896810 1 C s
300 -3.924582 11 C s 304 -3.450425 11 C s
40 3.373633 2 C px 242 -3.314464 9 C s
271 3.281796 10 C s 450 -2.795362 21 H s
Vector 176 Occ=0.000000D+00 E= 8.664724D-01
MO Center= -9.2D-02, -2.7D-01, 1.7D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 14.613720 8 C s 188 12.335147 7 C s
304 -10.424631 11 C s 43 -9.871738 2 C s
39 -9.296828 2 C s 160 -8.996812 6 C px
362 8.974815 13 O s 10 7.202337 1 C s
301 7.202660 11 C px 300 -5.055973 11 C s
Vector 177 Occ=0.000000D+00 E= 8.749945D-01
MO Center= -1.9D+00, 4.6D-02, -9.0D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.528717 2 C s 10 5.841609 1 C s
450 5.724452 21 H s 101 -5.436846 4 O s
14 -5.331619 1 C s 362 -5.027452 13 O s
131 4.822025 5 C px 155 3.646667 6 C s
40 3.462506 2 C px 104 3.305153 4 O pz
Vector 178 Occ=0.000000D+00 E= 8.873597D-01
MO Center= -1.0D+00, 2.7D-01, -4.7D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 -8.215574 10 C px 128 8.163566 5 C py
155 -6.789193 6 C s 217 6.615724 8 C s
242 5.596307 9 C s 159 -4.941813 6 C s
304 4.648150 11 C s 300 4.302107 11 C s
160 -4.063494 6 C px 184 3.884807 7 C s
Vector 179 Occ=0.000000D+00 E= 8.921930D-01
MO Center= 3.5D-01, -4.1D-01, 2.4D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.200126 6 C s 217 -5.107063 8 C s
14 4.861717 1 C s 159 3.668580 6 C s
160 3.648655 6 C px 126 -3.587238 5 C s
301 3.556891 11 C px 271 3.487693 10 C s
44 3.396867 2 C px 128 -3.397548 5 C py
Vector 180 Occ=0.000000D+00 E= 8.992297D-01
MO Center= 6.8D-01, 2.4D-01, 1.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 14.348534 10 C s 155 -8.165208 6 C s
300 -7.694658 11 C s 126 5.488508 5 C s
242 -5.441317 9 C s 243 5.241057 9 C px
273 -4.774218 10 C py 301 -4.688204 11 C px
131 -4.200479 5 C px 186 -4.061368 7 C py
Vector 181 Occ=0.000000D+00 E= 9.385288D-01
MO Center= 2.0D-01, 2.1D-01, 1.8D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 9.978524 8 C s 271 9.354154 10 C s
14 7.746817 1 C s 155 -7.714336 6 C s
43 -6.878786 2 C s 39 -6.555744 2 C s
128 5.814852 5 C py 101 5.442871 4 O s
188 5.395910 7 C s 160 -5.188620 6 C px
Vector 182 Occ=0.000000D+00 E= 9.557225D-01
MO Center= -7.9D-01, -5.7D-02, 8.5D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 7.395468 8 C s 188 6.400630 7 C s
160 -5.830049 6 C px 131 5.406826 5 C px
304 -4.466905 11 C s 101 -4.304155 4 O s
130 -4.041409 5 C s 276 -3.854396 10 C px
132 -3.631113 5 C py 242 3.579946 9 C s
Vector 183 Occ=0.000000D+00 E= 9.590395D-01
MO Center= 2.5D-01, 3.3D-01, 2.2D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.428606 4 O s 272 5.656426 10 C px
242 -5.617708 9 C s 14 5.358278 1 C s
243 5.090353 9 C px 128 -4.966693 5 C py
156 -4.848661 6 C px 127 4.484791 5 C px
214 -4.361332 8 C px 304 -4.173629 11 C s
Vector 184 Occ=0.000000D+00 E= 9.683642D-01
MO Center= -3.7D-01, 5.4D-01, 2.6D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.743267 5 C s 273 -7.567463 10 C py
127 6.758999 5 C px 271 -6.028402 10 C s
272 5.086971 10 C px 128 -4.998176 5 C py
188 4.417402 7 C s 362 -4.359284 13 O s
304 -3.651370 11 C s 450 3.370075 21 H s
Vector 185 Occ=0.000000D+00 E= 9.824497D-01
MO Center= 5.5D-01, 2.9D-01, 1.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -7.510824 9 C s 126 7.416849 5 C s
272 6.238179 10 C px 217 4.966932 8 C s
213 4.889116 8 C s 243 4.390242 9 C px
101 -3.972557 4 O s 188 3.769212 7 C s
160 -3.633636 6 C px 214 -3.624296 8 C px
Vector 186 Occ=0.000000D+00 E= 9.858789D-01
MO Center= -1.4D-01, 6.1D-01, 1.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.279980 5 C s 43 -7.411069 2 C s
14 6.669181 1 C s 271 -5.718604 10 C s
242 -5.583514 9 C s 272 5.236327 10 C px
128 -5.174125 5 C py 217 4.258477 8 C s
156 -4.163856 6 C px 159 -4.077370 6 C s
Vector 187 Occ=0.000000D+00 E= 1.013632D+00
MO Center= 2.1D-01, -4.1D-01, 1.6D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 10.496666 10 C px 188 6.996525 7 C s
301 -6.219356 11 C px 128 -6.078184 5 C py
101 -5.697720 4 O s 304 -5.620118 11 C s
243 5.583507 9 C px 126 5.321602 5 C s
362 -5.287089 13 O s 217 5.219666 8 C s
Vector 188 Occ=0.000000D+00 E= 1.025662D+00
MO Center= -1.2D+00, 7.5D-02, 2.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.143916 2 C s 14 -6.870175 1 C s
39 5.073470 2 C s 300 4.555183 11 C s
126 4.245490 5 C s 304 -4.032554 11 C s
101 -3.924667 4 O s 272 3.894443 10 C px
159 3.814758 6 C s 10 -3.770782 1 C s
Vector 189 Occ=0.000000D+00 E= 1.028558D+00
MO Center= 4.2D-01, -1.5D-02, 1.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.022463 7 C s 213 -4.486324 8 C s
242 4.187017 9 C s 271 -4.181472 10 C s
300 3.960046 11 C s 214 3.636957 8 C px
155 -2.977937 6 C s 186 -2.934761 7 C py
243 -2.833092 9 C px 329 -2.431668 12 O s
Vector 190 Occ=0.000000D+00 E= 1.033603D+00
MO Center= -1.5D-01, -3.1D-01, 4.0D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 14.100648 10 C s 184 -10.118657 7 C s
126 -7.958310 5 C s 213 7.556048 8 C s
155 6.446661 6 C s 300 -6.204534 11 C s
304 -5.662483 11 C s 43 -5.567862 2 C s
242 -5.385361 9 C s 186 4.936723 7 C py
Vector 191 Occ=0.000000D+00 E= 1.036605D+00
MO Center= -2.0D-01, 3.0D-01, 6.5D-03, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 11.725391 5 C s 272 10.486782 10 C px
128 -8.605272 5 C py 242 -8.428644 9 C s
273 -8.021755 10 C py 155 6.464456 6 C s
184 -5.570175 7 C s 301 -4.088572 11 C px
243 3.497482 9 C px 186 3.425076 7 C py
Vector 192 Occ=0.000000D+00 E= 1.064145D+00
MO Center= 5.4D-01, 1.7D-01, 4.3D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.014437 5 C s 39 3.851751 2 C s
101 -3.402566 4 O s 300 -2.968074 11 C s
97 -2.626798 4 O s 155 -2.598866 6 C s
273 -2.089937 10 C py 333 2.075157 12 O s
217 2.059085 8 C s 131 2.024775 5 C px
Vector 193 Occ=0.000000D+00 E= 1.066407D+00
MO Center= 1.0D+00, -5.0D-01, 9.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 4.986715 10 C s 300 -3.981764 11 C s
101 -3.329126 4 O s 217 3.342713 8 C s
184 -2.363622 7 C s 243 2.082025 9 C px
362 2.023223 13 O s 10 1.997240 1 C s
333 1.910590 12 O s 245 1.849746 9 C pz
Vector 194 Occ=0.000000D+00 E= 1.081542D+00
MO Center= -8.9D-01, -2.5D-01, 1.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 5.798051 5 C px 213 4.307974 8 C s
155 3.141309 6 C s 271 -2.972120 10 C s
272 -2.820413 10 C px 159 -2.744355 6 C s
160 -2.739397 6 C px 44 2.703985 2 C px
184 -2.687588 7 C s 217 2.681679 8 C s
Vector 195 Occ=0.000000D+00 E= 1.090049D+00
MO Center= 8.9D-01, 3.9D-01, 2.3D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.392577 1 C s 43 -8.282956 2 C s
271 -6.445458 10 C s 242 6.208158 9 C s
304 -4.682479 11 C s 44 4.434045 2 C px
126 4.132355 5 C s 155 3.474568 6 C s
358 -3.447398 13 O s 188 2.546347 7 C s
Vector 196 Occ=0.000000D+00 E= 1.095360D+00
MO Center= 1.9D-01, -8.8D-01, -1.9D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 13.759236 8 C s 242 -11.912814 9 C s
159 -9.883783 6 C s 300 9.757066 11 C s
272 8.045183 10 C px 160 -6.604964 6 C px
189 -6.374399 7 C px 219 4.764459 8 C py
273 4.535534 10 C py 243 4.257919 9 C px
Vector 197 Occ=0.000000D+00 E= 1.100810D+00
MO Center= 2.7D-01, 6.4D-01, -2.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 12.918205 5 C s 155 -7.957355 6 C s
184 6.892571 7 C s 43 -6.199602 2 C s
14 6.125484 1 C s 213 -5.687924 8 C s
271 -5.478807 10 C s 273 -3.846941 10 C py
72 -3.658062 3 O s 44 3.615899 2 C px
Vector 198 Occ=0.000000D+00 E= 1.109420D+00
MO Center= -2.9D-01, 7.5D-01, -2.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.601181 5 C s 271 -5.839288 10 C s
72 -4.397707 3 O s 217 -4.283558 8 C s
184 3.841602 7 C s 14 3.591733 1 C s
159 3.420553 6 C s 155 -3.218364 6 C s
44 2.926334 2 C px 189 2.910256 7 C px
Vector 199 Occ=0.000000D+00 E= 1.118101D+00
MO Center= -9.6D-01, 6.7D-01, -4.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.480039 5 C s 273 -6.494591 10 C py
127 5.898669 5 C px 217 -4.588208 8 C s
72 4.426711 3 O s 300 -4.411686 11 C s
159 4.330901 6 C s 304 -4.043007 11 C s
155 -3.892409 6 C s 39 -3.522788 2 C s
Vector 200 Occ=0.000000D+00 E= 1.122304D+00
MO Center= -1.8D-01, 5.2D-01, 5.4D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.245432 5 C s 273 -8.587914 10 C py
271 -8.520950 10 C s 127 8.249449 5 C px
43 -7.842052 2 C s 300 -7.124662 11 C s
155 -6.654154 6 C s 14 6.422276 1 C s
157 4.311213 6 C py 362 -3.067173 13 O s
Vector 201 Occ=0.000000D+00 E= 1.135096D+00
MO Center= -1.2D-01, 1.3D-01, 3.4D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -22.020039 9 C s 213 21.358088 8 C s
184 -19.011798 7 C s 155 17.753130 6 C s
271 14.072696 10 C s 126 -10.570434 5 C s
214 -10.106073 8 C px 244 -8.480266 9 C py
186 8.374349 7 C py 127 -7.873121 5 C px
Vector 202 Occ=0.000000D+00 E= 1.143145D+00
MO Center= -5.5D-01, 9.9D-01, -3.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.953576 7 C s 10 -6.297404 1 C s
155 -5.989431 6 C s 126 5.713127 5 C s
188 4.778129 7 C s 271 -4.659760 10 C s
304 -4.152930 11 C s 213 -3.813780 8 C s
130 -3.481529 5 C s 131 3.418132 5 C px
Vector 203 Occ=0.000000D+00 E= 1.146879D+00
MO Center= -8.0D-02, -1.1D+00, -9.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -15.645886 7 C s 155 15.265928 6 C s
242 -15.094352 9 C s 213 14.813459 8 C s
271 8.158945 10 C s 126 -7.425251 5 C s
214 -7.168446 8 C px 186 6.625768 7 C py
272 5.534670 10 C px 244 -5.031667 9 C py
Vector 204 Occ=0.000000D+00 E= 1.152720D+00
MO Center= -2.6D-01, -8.9D-01, 7.0D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 10.364430 13 O s 217 8.907814 8 C s
304 8.787257 11 C s 159 -8.341077 6 C s
272 -6.209677 10 C px 126 -5.707761 5 C s
271 5.620921 10 C s 128 4.917070 5 C py
189 -4.678664 7 C px 188 -4.385942 7 C s
Vector 205 Occ=0.000000D+00 E= 1.164329D+00
MO Center= 4.0D-01, -2.7D-01, -1.1D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 13.359104 11 C s 213 -11.089931 8 C s
155 -11.021646 6 C s 271 -7.998184 10 C s
242 7.696865 9 C s 126 5.725063 5 C s
214 5.308251 8 C px 43 5.166294 2 C s
184 5.181914 7 C s 273 4.544517 10 C py
Vector 206 Occ=0.000000D+00 E= 1.173669D+00
MO Center= -1.5D+00, 4.9D-01, -1.7D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 12.077886 5 C s 242 10.605438 9 C s
213 -8.953020 8 C s 155 -8.516275 6 C s
217 7.356941 8 C s 39 5.618193 2 C s
160 -4.992412 6 C px 271 -4.747199 10 C s
244 4.618828 9 C py 159 -4.404311 6 C s
Vector 207 Occ=0.000000D+00 E= 1.177488D+00
MO Center= 2.4D-01, -1.7D+00, -1.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 10.593296 6 C s 184 -8.221851 7 C s
271 7.423424 10 C s 213 6.975889 8 C s
333 -6.143641 12 O s 242 -6.107139 9 C s
217 5.367193 8 C s 305 5.322585 11 C px
362 4.847922 13 O s 159 -4.236666 6 C s
Vector 208 Occ=0.000000D+00 E= 1.190787D+00
MO Center= -4.6D-01, -4.7D-01, -1.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 15.043415 6 C s 126 -12.159587 5 C s
242 -12.126111 9 C s 213 11.546475 8 C s
184 -11.202597 7 C s 271 9.533592 10 C s
157 -6.564403 6 C py 186 6.215546 7 C py
188 -5.760857 7 C s 214 -5.073216 8 C px
Vector 209 Occ=0.000000D+00 E= 1.198038D+00
MO Center= 2.4D-01, -1.1D+00, -3.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 21.391700 9 C s 155 -19.339331 6 C s
184 17.025959 7 C s 271 -14.795987 10 C s
213 -12.717085 8 C s 126 9.908310 5 C s
127 8.439966 5 C px 272 -8.248790 10 C px
243 -7.269934 9 C px 304 7.051873 11 C s
Vector 210 Occ=0.000000D+00 E= 1.201566D+00
MO Center= 8.6D-01, -2.2D-01, 6.1D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 6.330866 10 C s 242 -5.791164 9 C s
213 -5.518305 8 C s 184 -5.401511 7 C s
156 4.205511 6 C px 243 4.071385 9 C px
155 3.810105 6 C s 238 3.618197 9 C s
215 3.130571 8 C py 273 2.992088 10 C py
Vector 211 Occ=0.000000D+00 E= 1.209391D+00
MO Center= -8.4D-05, -1.7D-01, -8.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 11.375267 9 C s 155 -10.324926 6 C s
271 6.555572 10 C s 272 -6.462119 10 C px
128 5.308504 5 C py 39 5.118999 2 C s
304 4.750305 11 C s 14 4.487857 1 C s
43 -4.378772 2 C s 126 4.115947 5 C s
Vector 212 Occ=0.000000D+00 E= 1.221678D+00
MO Center= -1.4D+00, 6.8D-01, -2.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.550658 1 C s 43 -12.432382 2 C s
217 8.934900 8 C s 184 7.547116 7 C s
126 7.467037 5 C s 271 -6.256314 10 C s
273 -5.181000 10 C py 128 -5.117416 5 C py
159 -4.664504 6 C s 68 -4.497531 3 O s
Vector 213 Occ=0.000000D+00 E= 1.227215D+00
MO Center= 4.8D-01, 4.6D-01, 1.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 22.998146 5 C s 213 -23.046248 8 C s
184 17.776323 7 C s 273 -10.408423 10 C py
242 9.385517 9 C s 214 8.287840 8 C px
186 -8.067345 7 C py 244 7.945885 9 C py
271 -7.649604 10 C s 155 -6.682236 6 C s
Vector 214 Occ=0.000000D+00 E= 1.237416D+00
MO Center= -7.8D-01, 8.1D-01, 6.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 14.523059 5 C s 213 -11.008507 8 C s
14 10.105217 1 C s 242 8.357920 9 C s
300 -6.952053 11 C s 43 -6.013814 2 C s
273 -5.445546 10 C py 217 4.648494 8 C s
44 4.282974 2 C px 127 4.274514 5 C px
Vector 215 Occ=0.000000D+00 E= 1.237829D+00
MO Center= -1.2D-01, 4.4D-02, -1.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 25.338200 10 C s 184 -20.966290 7 C s
213 18.165861 8 C s 155 17.962914 6 C s
126 -17.835218 5 C s 242 -14.324104 9 C s
214 -8.334423 8 C px 186 6.515693 7 C py
127 -6.444045 5 C px 244 -6.336854 9 C py
Vector 216 Occ=0.000000D+00 E= 1.252412D+00
MO Center= -2.4D-01, 3.8D-01, -1.1D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 17.265797 5 C s 273 -13.855710 10 C py
300 -12.103606 11 C s 155 -9.734380 6 C s
213 -8.977522 8 C s 127 8.303682 5 C px
242 7.387077 9 C s 39 -7.028168 2 C s
302 -6.277051 11 C py 188 6.133022 7 C s
Vector 217 Occ=0.000000D+00 E= 1.270477D+00
MO Center= -4.0D-01, -1.1D-02, 3.1D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.748243 8 C s 126 5.226392 5 C s
217 -4.716913 8 C s 159 4.314034 6 C s
450 -4.221095 21 H s 10 -3.917801 1 C s
304 -3.911115 11 C s 300 -3.708565 11 C s
128 -3.470221 5 C py 188 3.101277 7 C s
Vector 218 Occ=0.000000D+00 E= 1.275394D+00
MO Center= 4.5D-01, 5.9D-01, 1.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 12.041531 7 C s 155 -8.853206 6 C s
271 -7.528185 10 C s 14 7.043250 1 C s
10 5.785775 1 C s 156 -5.662113 6 C px
188 -5.634823 7 C s 217 -5.514435 8 C s
185 -4.614125 7 C px 243 -4.353657 9 C px
Vector 219 Occ=0.000000D+00 E= 1.287201D+00
MO Center= 2.5D-01, 4.6D-01, 2.7D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.287302 1 C s 242 8.018723 9 C s
43 -5.017923 2 C s 155 -5.015265 6 C s
217 -5.018810 8 C s 44 4.971685 2 C px
215 4.459707 8 C py 185 -3.872884 7 C px
127 3.830691 5 C px 159 3.525389 6 C s
Vector 220 Occ=0.000000D+00 E= 1.299404D+00
MO Center= 9.0D-02, -3.3D-01, 1.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 14.199788 7 C s 304 -11.938260 11 C s
271 10.824173 10 C s 184 -8.425918 7 C s
128 6.981871 5 C py 277 -6.631547 10 C py
155 -5.753705 6 C s 213 5.674815 8 C s
219 -5.600786 8 C py 246 -5.601171 9 C s
Vector 221 Occ=0.000000D+00 E= 1.305260D+00
MO Center= 7.5D-01, 3.1D-01, 6.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.229179 5 C s 271 -9.184036 10 C s
39 -7.665948 2 C s 213 -7.476037 8 C s
215 7.085897 8 C py 244 6.622184 9 C py
242 5.906051 9 C s 272 5.504938 10 C px
185 -5.353605 7 C px 188 5.348426 7 C s
Vector 222 Occ=0.000000D+00 E= 1.320917D+00
MO Center= 6.3D-01, -4.3D-01, 1.4D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 19.750605 5 C s 271 -15.038174 10 C s
300 -14.959168 11 C s 242 9.724565 9 C s
217 -9.584595 8 C s 159 9.502202 6 C s
273 -8.086229 10 C py 14 -7.379408 1 C s
188 6.929971 7 C s 219 -6.044375 8 C py
Vector 223 Occ=0.000000D+00 E= 1.326235D+00
MO Center= 7.4D-01, 4.8D-01, 2.3D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 16.422397 5 C s 271 -6.222653 10 C s
217 -6.106564 8 C s 10 -4.392836 1 C s
101 -4.282125 4 O s 159 4.246329 6 C s
128 -4.203537 5 C py 329 -4.062602 12 O s
273 -3.791059 10 C py 242 -3.744955 9 C s
Vector 224 Occ=0.000000D+00 E= 1.335503D+00
MO Center= 9.0D-01, 5.5D-01, 2.8D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 10.706003 6 C s 184 -10.335114 7 C s
213 7.990080 8 C s 43 -6.219882 2 C s
39 -5.835515 2 C s 14 5.539776 1 C s
128 -4.714504 5 C py 127 -4.352552 5 C px
186 3.877941 7 C py 304 -3.713470 11 C s
Vector 225 Occ=0.000000D+00 E= 1.342532D+00
MO Center= 4.4D-03, 3.6D-01, 2.0D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -19.522236 10 C s 126 18.320532 5 C s
184 16.584724 7 C s 127 15.901851 5 C px
273 -12.880324 10 C py 155 -12.474634 6 C s
213 -12.501674 8 C s 39 8.333705 2 C s
97 7.781999 4 O s 156 -7.650925 6 C px
Vector 226 Occ=0.000000D+00 E= 1.355457D+00
MO Center= -1.0D+00, 5.9D-01, -3.7D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 6.571953 10 C s 39 -5.171621 2 C s
304 -4.220661 11 C s 159 3.989372 6 C s
217 -3.977723 8 C s 127 -3.795828 5 C px
126 -3.722253 5 C s 14 -3.577099 1 C s
131 -3.546384 5 C px 10 -3.083664 1 C s
Vector 227 Occ=0.000000D+00 E= 1.357938D+00
MO Center= 9.4D-01, 5.3D-01, 1.6D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.318270 7 C s 188 -4.863918 7 C s
213 4.130671 8 C s 304 4.070839 11 C s
156 -4.014490 6 C px 97 -3.986716 4 O s
217 -3.854874 8 C s 242 -3.646115 9 C s
155 3.622131 6 C s 244 -3.471109 9 C py
Vector 228 Occ=0.000000D+00 E= 1.366485D+00
MO Center= 1.3D+00, 5.8D-01, 3.2D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -11.865097 9 C s 213 11.640470 8 C s
155 -7.474975 6 C s 14 -6.086107 1 C s
43 5.306322 2 C s 244 -5.169722 9 C py
10 -4.908273 1 C s 300 4.651508 11 C s
39 -3.918204 2 C s 215 -3.681977 8 C py
Vector 229 Occ=0.000000D+00 E= 1.374133D+00
MO Center= 7.4D-01, 4.9D-01, 1.4D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 10.949879 10 C s 155 -6.137184 6 C s
300 -5.177488 11 C s 156 -4.741293 6 C px
39 4.468233 2 C s 185 -4.448738 7 C px
217 -3.883013 8 C s 242 -3.697782 9 C s
184 3.596142 7 C s 159 3.286739 6 C s
Vector 230 Occ=0.000000D+00 E= 1.385501D+00
MO Center= 7.9D-01, 7.0D-02, 1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 10.346617 7 C s 215 10.032572 8 C py
213 -9.680992 8 C s 185 -9.615201 7 C px
156 -9.226769 6 C px 244 8.392030 9 C py
242 8.172533 9 C s 273 -8.110617 10 C py
217 -7.580381 8 C s 159 6.710353 6 C s
Vector 231 Occ=0.000000D+00 E= 1.401639D+00
MO Center= 4.4D-01, 2.0D-01, 1.4D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 19.556302 10 C s 242 -14.005844 9 C s
155 -13.158840 6 C s 126 7.728646 5 C s
217 -7.178162 8 C s 243 6.566419 9 C px
273 6.174126 10 C py 101 -5.554691 4 O s
128 5.298447 5 C py 188 -5.246181 7 C s
Vector 232 Occ=0.000000D+00 E= 1.410453D+00
MO Center= 9.1D-02, -1.5D-02, 9.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.378937 7 C s 39 -7.078162 2 C s
128 -4.638916 5 C py 188 -4.315781 7 C s
271 4.126102 10 C s 272 4.083884 10 C px
14 3.989084 1 C s 248 3.620529 9 C py
217 -3.364459 8 C s 180 -3.261555 7 C s
Vector 233 Occ=0.000000D+00 E= 1.417685D+00
MO Center= -4.2D-01, 9.2D-01, -1.2D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 13.042696 8 C s 155 11.782058 6 C s
242 -11.164614 9 C s 39 8.540458 2 C s
184 -6.679511 7 C s 186 6.462750 7 C py
128 -6.138015 5 C py 272 5.676427 10 C px
43 -5.265982 2 C s 157 -5.253712 6 C py
Vector 234 Occ=0.000000D+00 E= 1.425043D+00
MO Center= 2.6D-01, -7.3D-02, 4.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 12.901957 8 C s 242 -11.875021 9 C s
126 10.972347 5 C s 184 -10.511567 7 C s
214 -5.697771 8 C px 272 4.429202 10 C px
186 3.506211 7 C py 39 -3.477945 2 C s
273 -3.160797 10 C py 218 -3.114848 8 C px
Vector 235 Occ=0.000000D+00 E= 1.432131D+00
MO Center= -1.5D+00, 7.7D-01, 5.1D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.663141 8 C s 271 -5.612957 10 C s
10 5.259309 1 C s 272 -5.272712 10 C px
14 5.239593 1 C s 126 4.703860 5 C s
243 -3.203884 9 C px 358 3.170857 13 O s
184 -3.126556 7 C s 39 -3.016123 2 C s
Vector 236 Occ=0.000000D+00 E= 1.434379D+00
MO Center= -1.5D+00, 4.6D-01, -1.9D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -9.674984 8 C s 184 8.852759 7 C s
271 7.451440 10 C s 273 5.608718 10 C py
127 -4.959792 5 C px 217 4.984136 8 C s
128 4.288769 5 C py 97 -4.084180 4 O s
186 -3.950691 7 C py 215 -3.866995 8 C py
Vector 237 Occ=0.000000D+00 E= 1.444008D+00
MO Center= 7.7D-01, 4.4D-01, 1.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.520049 6 C s 184 -7.069642 7 C s
242 -5.985026 9 C s 218 -5.781182 8 C px
43 -5.519784 2 C s 185 5.490830 7 C px
156 5.416328 6 C px 14 4.504913 1 C s
213 -4.186513 8 C s 217 3.984552 8 C s
Vector 238 Occ=0.000000D+00 E= 1.452347D+00
MO Center= -5.3D-01, 2.8D-01, 1.7D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 11.909641 8 C s 242 -9.954012 9 C s
39 -8.608909 2 C s 43 -8.116665 2 C s
14 7.917773 1 C s 271 7.680051 10 C s
300 -7.459220 11 C s 159 -6.729162 6 C s
272 6.375108 10 C px 213 6.306071 8 C s
Vector 239 Occ=0.000000D+00 E= 1.456457D+00
MO Center= -1.1D+00, 6.6D-01, 9.2D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -7.255798 9 C s 43 6.975258 2 C s
39 6.910723 2 C s 272 6.193545 10 C px
300 -5.901009 11 C s 14 -5.793559 1 C s
10 -4.826622 1 C s 127 4.104186 5 C px
128 -3.969606 5 C py 243 3.651446 9 C px
Vector 240 Occ=0.000000D+00 E= 1.468287D+00
MO Center= -1.6D+00, 7.4D-01, -9.5D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 7.120286 10 C s 68 6.354190 3 O s
40 -4.438117 2 C px 242 -4.365373 9 C s
6 -4.288017 1 C s 304 4.019596 11 C s
126 3.863440 5 C s 10 3.794778 1 C s
215 -3.788097 8 C py 29 -3.485084 1 C dzz
Vector 241 Occ=0.000000D+00 E= 1.482929D+00
MO Center= 2.0D-01, 4.0D-01, 1.7D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -7.652515 9 C s 128 7.023038 5 C py
271 6.643025 10 C s 39 6.344830 2 C s
184 6.207016 7 C s 126 5.510470 5 C s
215 -5.221861 8 C py 156 4.671087 6 C px
185 4.304343 7 C px 157 4.276760 6 C py
Vector 242 Occ=0.000000D+00 E= 1.517210D+00
MO Center= 4.2D-01, 6.2D-01, 2.6D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 29.469885 5 C s 271 -25.544920 10 C s
155 -23.499069 6 C s 242 14.422722 9 C s
184 12.438629 7 C s 213 -10.432689 8 C s
304 -8.877825 11 C s 188 8.632726 7 C s
159 8.323170 6 C s 190 -7.625983 7 C py
Vector 243 Occ=0.000000D+00 E= 1.520203D+00
MO Center= 4.6D-02, 5.6D-01, -4.0D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 14.039943 5 C s 271 -12.597992 10 C s
300 11.556062 11 C s 39 11.070831 2 C s
14 -10.611438 1 C s 242 8.440178 9 C s
43 8.293484 2 C s 155 -8.163910 6 C s
101 -7.383079 4 O s 10 -6.108860 1 C s
Vector 244 Occ=0.000000D+00 E= 1.524111D+00
MO Center= 9.3D-01, 1.4D+00, 3.2D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 12.583763 7 C s 155 -11.096225 6 C s
213 -10.659292 8 C s 126 9.945925 5 C s
271 -7.140895 10 C s 272 6.609150 10 C px
128 -5.874288 5 C py 304 5.023612 11 C s
39 4.798013 2 C s 131 -4.120564 5 C px
Vector 245 Occ=0.000000D+00 E= 1.545663D+00
MO Center= 2.0D-01, -3.2D-01, 5.7D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 18.821081 5 C s 271 -11.592778 10 C s
300 9.686773 11 C s 273 -7.160172 10 C py
128 -6.887454 5 C py 362 -6.691165 13 O s
10 -6.331419 1 C s 272 6.336003 10 C px
301 -5.338192 11 C px 329 5.286830 12 O s
Vector 246 Occ=0.000000D+00 E= 1.554594D+00
MO Center= -1.7D-01, -7.4D-02, -1.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 20.688792 5 C s 271 -18.560064 10 C s
242 16.481796 9 C s 213 -12.112388 8 C s
155 -11.559558 6 C s 273 -11.152233 10 C py
127 10.954365 5 C px 184 10.911323 7 C s
10 8.895619 1 C s 14 5.957127 1 C s
Vector 247 Occ=0.000000D+00 E= 1.560848D+00
MO Center= 1.8D-01, 6.8D-01, 8.5D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 11.057266 5 C s 271 -9.836492 10 C s
188 9.467247 7 C s 272 9.063405 10 C px
304 -7.901055 11 C s 39 6.397734 2 C s
10 -6.233572 1 C s 128 -6.214079 5 C py
14 -5.655439 1 C s 160 -5.438175 6 C px
Vector 248 Occ=0.000000D+00 E= 1.566086D+00
MO Center= -1.3D+00, 3.9D-01, 2.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.797623 1 C s 43 -10.584606 2 C s
155 10.236599 6 C s 217 9.873374 8 C s
272 8.057217 10 C px 128 -7.703370 5 C py
159 -6.479251 6 C s 160 -5.698049 6 C px
127 -4.247965 5 C px 131 4.097686 5 C px
Vector 249 Occ=0.000000D+00 E= 1.587354D+00
MO Center= 4.0D-01, -4.0D-01, 1.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 15.670261 9 C s 217 15.304372 8 C s
213 -11.434966 8 C s 273 10.918902 10 C py
159 -10.624354 6 C s 160 -9.606137 6 C px
184 8.643680 7 C s 14 -7.886029 1 C s
128 6.931557 5 C py 127 -6.755562 5 C px
Vector 250 Occ=0.000000D+00 E= 1.606013D+00
MO Center= -9.8D-01, 4.7D-02, 6.9D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 14.129281 10 C px 128 -12.290631 5 C py
126 11.552674 5 C s 242 -8.164081 9 C s
39 -8.099176 2 C s 273 -7.907627 10 C py
14 -7.596579 1 C s 271 -7.306201 10 C s
243 6.541987 9 C px 217 -6.226746 8 C s
Vector 251 Occ=0.000000D+00 E= 1.632861D+00
MO Center= -4.9D-01, -4.3D-01, -1.7D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 18.175352 6 C s 126 -14.496937 5 C s
184 -12.968726 7 C s 242 -12.642642 9 C s
213 10.870846 8 C s 271 8.365114 10 C s
127 -8.072178 5 C px 10 7.962454 1 C s
97 -7.497587 4 O s 272 6.396696 10 C px
Vector 252 Occ=0.000000D+00 E= 1.646016D+00
MO Center= 2.9D-01, -8.8D-01, -1.1D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.332941 1 C s 271 -4.708749 10 C s
300 4.547861 11 C s 97 -3.251914 4 O s
184 -3.223778 7 C s 329 3.166985 12 O s
101 -2.970697 4 O s 40 2.881597 2 C px
302 2.661468 11 C py 14 -2.425862 1 C s
Vector 253 Occ=0.000000D+00 E= 1.657038D+00
MO Center= 9.9D-01, -9.2D-01, -5.6D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 10.414130 10 C px 242 -9.092442 9 C s
271 8.789915 10 C s 128 -8.617208 5 C py
243 7.536866 9 C px 155 7.336505 6 C s
126 -6.022617 5 C s 300 -5.502643 11 C s
157 -5.382807 6 C py 213 5.060128 8 C s
Vector 254 Occ=0.000000D+00 E= 1.675990D+00
MO Center= 4.9D-01, 4.0D-01, 1.6D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.076958 5 C s 271 -10.965925 10 C s
272 7.163445 10 C px 128 -5.455043 5 C py
302 4.879792 11 C py 10 -3.693439 1 C s
184 3.578419 7 C s 39 3.455258 2 C s
329 3.131341 12 O s 242 -2.793019 9 C s
Vector 255 Occ=0.000000D+00 E= 1.691587D+00
MO Center= 9.2D-01, 5.4D-01, 2.6D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
273 7.509461 10 C py 14 -5.140130 1 C s
128 5.133961 5 C py 43 5.074436 2 C s
127 -4.887615 5 C px 271 4.546072 10 C s
156 4.418873 6 C px 126 -4.357984 5 C s
300 4.245217 11 C s 185 2.925292 7 C px
Vector 256 Occ=0.000000D+00 E= 1.711233D+00
MO Center= -1.1D+00, 4.2D-01, -6.6D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.306180 2 C s 101 -6.826903 4 O s
126 6.828934 5 C s 10 -6.041156 1 C s
35 -4.887860 2 C s 6 4.798165 1 C s
304 -4.813476 11 C s 188 4.627128 7 C s
14 3.866732 1 C s 58 -3.797774 2 C dzz
Vector 257 Occ=0.000000D+00 E= 1.731749D+00
MO Center= -6.6D-01, 2.0D-01, 2.0D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 11.572177 5 C s 271 -8.658745 10 C s
217 6.745640 8 C s 184 6.641492 7 C s
155 -6.207666 6 C s 160 -6.083121 6 C px
242 5.435265 9 C s 39 4.988466 2 C s
188 4.563954 7 C s 127 4.442815 5 C px
Vector 258 Occ=0.000000D+00 E= 1.770304D+00
MO Center= 7.0D-01, 5.9D-01, 2.2D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 -5.720948 5 C px 39 5.577640 2 C s
273 4.764022 10 C py 101 -4.542601 4 O s
97 -4.146226 4 O s 14 -3.513926 1 C s
155 3.509521 6 C s 43 3.402887 2 C s
300 2.901365 11 C s 439 2.791685 20 H s
Vector 259 Occ=0.000000D+00 E= 1.785381D+00
MO Center= -6.3D-01, -2.1D-01, -8.1D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 4.124929 10 C s 43 -2.964926 2 C s
155 2.658196 6 C s 128 2.302749 5 C py
10 2.211929 1 C s 101 -2.041428 4 O s
169 -2.026218 6 C dxx 14 1.950008 1 C s
213 1.831416 8 C s 304 -1.720418 11 C s
Vector 260 Occ=0.000000D+00 E= 1.830629D+00
MO Center= -1.0D+00, 7.3D-01, -3.2D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 5.734931 9 C s 272 -5.080743 10 C px
128 4.000472 5 C py 271 -3.413831 10 C s
126 2.919309 5 C s 243 -2.846758 9 C px
39 -2.733132 2 C s 301 2.400279 11 C px
14 2.368103 1 C s 6 -2.351537 1 C s
Vector 261 Occ=0.000000D+00 E= 1.855877D+00
MO Center= -2.8D-01, -1.0D+00, -8.1D-03, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.070222 5 C s 155 -4.632284 6 C s
128 4.510313 5 C py 217 3.938459 8 C s
39 3.272958 2 C s 157 3.181996 6 C py
159 -2.925536 6 C s 300 2.824822 11 C s
362 -2.785286 13 O s 14 -2.768565 1 C s
Vector 262 Occ=0.000000D+00 E= 1.890618D+00
MO Center= -6.0D-01, -3.0D-01, -2.6D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.299057 4 O s 217 5.254184 8 C s
126 -4.409917 5 C s 160 -3.911376 6 C px
450 -3.783995 21 H s 188 3.693715 7 C s
271 3.559044 10 C s 362 3.491186 13 O s
300 -3.284460 11 C s 43 -3.128884 2 C s
Vector 263 Occ=0.000000D+00 E= 1.927468D+00
MO Center= 1.5D+00, 1.9D-01, 2.5D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 7.232623 10 C px 128 -6.210397 5 C py
126 5.999091 5 C s 273 -4.659826 10 C py
185 -4.271448 7 C px 242 -4.230924 9 C s
271 -4.232615 10 C s 156 -4.093093 6 C px
213 4.040591 8 C s 243 3.956777 9 C px
Vector 264 Occ=0.000000D+00 E= 1.956698D+00
MO Center= 7.4D-01, -3.8D-01, -6.4D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 5.631247 9 C s 215 3.509325 8 C py
273 -3.373060 10 C py 185 -3.175997 7 C px
228 3.014234 8 C dxy 213 -2.920163 8 C s
155 -2.797285 6 C s 244 2.554219 9 C py
317 -2.437981 11 C dyy 314 -2.376613 11 C dxx
Vector 265 Occ=0.000000D+00 E= 1.983100D+00
MO Center= 1.2D+00, -6.1D-01, 1.1D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 8.111639 9 C s 213 -5.651016 8 C s
271 -5.466934 10 C s 257 5.401084 9 C dxy
286 4.114820 10 C dxy 273 -3.488001 10 C py
228 3.255881 8 C dxy 126 3.092461 5 C s
244 3.100920 9 C py 256 2.682744 9 C dxx
Vector 266 Occ=0.000000D+00 E= 2.026471D+00
MO Center= 1.5D+00, 1.4D+00, 4.5D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 13.113374 7 C s 155 -10.359602 6 C s
213 -9.972998 8 C s 242 7.978834 9 C s
199 -5.987653 7 C dxy 127 5.215183 5 C px
170 -5.106818 6 C dxy 214 5.110722 8 C px
156 -4.744916 6 C px 272 -4.665598 10 C px
Vector 267 Occ=0.000000D+00 E= 2.040729D+00
MO Center= 1.7D+00, -1.5D-01, 1.2D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 4.919900 8 C s 286 3.275814 10 C dxy
213 3.225113 8 C s 159 -2.785191 6 C s
256 -2.719845 9 C dxx 155 -2.492354 6 C s
257 2.337491 9 C dxy 230 2.215691 8 C dyy
160 -2.173858 6 C px 244 -2.100016 9 C py
Vector 268 Occ=0.000000D+00 E= 2.043251D+00
MO Center= -1.1D+00, 8.5D-01, -2.2D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.588430 6 C s 128 -5.103668 5 C py
242 -4.962913 9 C s 213 4.568646 8 C s
272 3.866537 10 C px 126 -3.667990 5 C s
157 -3.310363 6 C py 184 -3.281899 7 C s
304 -3.019607 11 C s 217 -2.594354 8 C s
Vector 269 Occ=0.000000D+00 E= 2.075962D+00
MO Center= -1.0D+00, -2.0D-01, -2.2D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 1.989710 10 C dxx 271 1.889559 10 C s
213 1.753913 8 C s 143 -1.638132 5 C dyy
362 -1.558795 13 O s 242 -1.484562 9 C s
101 1.410143 4 O s 128 1.411172 5 C py
316 1.380545 11 C dxz 217 -1.356836 8 C s
Vector 270 Occ=0.000000D+00 E= 2.092994D+00
MO Center= 3.7D-01, -5.8D-01, 1.6D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 8.378468 6 C s 213 7.418906 8 C s
184 -7.310877 7 C s 242 -6.995127 9 C s
300 6.086398 11 C s 127 -5.164224 5 C px
288 4.526977 10 C dyy 238 -4.495075 9 C s
285 4.457954 10 C dxx 272 4.367092 10 C px
Vector 271 Occ=0.000000D+00 E= 2.125293D+00
MO Center= -1.1D+00, 2.1D-01, -3.2D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.133486 8 C s 97 4.899998 4 O s
160 -4.100233 6 C px 101 3.600851 4 O s
159 -3.364364 6 C s 10 -3.280321 1 C s
188 2.683444 7 C s 54 2.665408 2 C dxy
99 2.383881 4 O py 126 2.366026 5 C s
Vector 272 Occ=0.000000D+00 E= 2.164621D+00
MO Center= -3.0D-01, -6.1D-01, 1.5D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
273 4.788380 10 C py 271 4.660978 10 C s
128 4.566168 5 C py 288 4.096992 10 C dyy
439 4.113462 20 H s 127 -3.843345 5 C px
259 -3.822104 9 C dyy 126 -3.495435 5 C s
227 3.214901 8 C dxx 140 -2.975093 5 C dxx
Vector 273 Occ=0.000000D+00 E= 2.202970D+00
MO Center= 2.6D-01, -1.8D+00, -1.2D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 3.306939 11 C s 97 3.006420 4 O s
273 3.004678 10 C py 127 -2.392498 5 C px
131 -2.375195 5 C px 140 -2.221269 5 C dxx
172 2.170864 6 C dyy 288 2.129584 10 C dyy
40 -2.095428 2 C px 122 -2.089976 5 C s
Vector 274 Occ=0.000000D+00 E= 2.209814D+00
MO Center= 3.8D-01, 3.8D-01, 2.9D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 5.641741 6 C s 180 -5.544325 7 C s
409 -5.388558 17 H s 169 5.335161 6 C dxx
201 -5.076631 7 C dyy 419 4.887962 18 H s
172 4.702599 6 C dyy 97 4.605104 4 O s
126 3.998125 5 C s 257 -4.014780 9 C dxy
Vector 275 Occ=0.000000D+00 E= 2.272253D+00
MO Center= 8.0D-01, 3.7D-01, 3.3D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 10.180210 8 C dxx 429 -9.074595 19 H s
209 7.521433 8 C s 439 6.615533 20 H s
259 -6.213343 9 C dyy 201 -5.496132 7 C dyy
238 -5.521719 9 C s 419 4.971914 18 H s
180 -4.909472 7 C s 213 -4.694835 8 C s
Vector 276 Occ=0.000000D+00 E= 2.292477D+00
MO Center= 1.0D-02, 3.7D-02, 2.1D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
419 -6.971720 18 H s 201 6.720706 7 C dyy
227 -6.265883 8 C dxx 180 5.753956 7 C s
429 5.382226 19 H s 43 5.310585 2 C s
209 -4.913691 8 C s 199 4.640322 7 C dxy
14 -4.408853 1 C s 151 -4.398629 6 C s
Vector 277 Occ=0.000000D+00 E= 2.379487D+00
MO Center= 5.0D-01, -2.7D-01, 2.5D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 10.877392 6 C dxy 419 -9.906222 18 H s
184 -9.463482 7 C s 199 9.409741 7 C dxy
409 8.936309 17 H s 227 -8.446274 8 C dxx
429 8.226366 19 H s 201 7.742748 7 C dyy
213 7.275920 8 C s 257 -7.026752 9 C dxy
Vector 278 Occ=0.000000D+00 E= 2.398680D+00
MO Center= -3.8D-01, -1.3D+00, 9.0D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 11.496346 13 O s 449 -6.105154 21 H s
97 -4.962400 4 O s 360 4.723683 13 O py
242 4.614705 9 C s 213 -3.692842 8 C s
271 3.599232 10 C s 439 3.534186 20 H s
227 3.217499 8 C dxx 429 -3.174212 19 H s
Vector 279 Occ=0.000000D+00 E= 2.455518D+00
MO Center= -4.3D-01, -2.9D-01, 1.6D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.207293 5 C s 213 -7.249125 8 C s
184 7.181461 7 C s 170 -6.457275 6 C dxy
199 -5.520260 7 C dxy 419 5.279589 18 H s
257 5.108432 9 C dxy 155 -5.059642 6 C s
429 -4.888406 19 H s 409 -4.815057 17 H s
Vector 280 Occ=0.000000D+00 E= 2.478403D+00
MO Center= -1.3D-01, -8.9D-01, 1.3D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 5.900653 9 C dxy 286 5.831591 10 C dxy
358 4.609520 13 O s 242 3.685786 9 C s
439 3.558657 20 H s 14 3.333081 1 C s
126 -3.303706 5 C s 301 2.669126 11 C px
97 2.629668 4 O s 98 2.579120 4 O px
Vector 281 Occ=0.000000D+00 E= 2.506796D+00
MO Center= -1.1D+00, 4.0D-01, -5.7D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.297069 4 O s 155 -8.818096 6 C s
358 7.384876 13 O s 127 6.454657 5 C px
170 -5.283443 6 C dxy 184 5.109564 7 C s
409 -5.113071 17 H s 242 5.046286 9 C s
273 -4.663808 10 C py 140 -4.308388 5 C dxx
Vector 282 Occ=0.000000D+00 E= 2.586961D+00
MO Center= -6.2D-01, 3.5D-01, -6.9D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.394887 3 O s 329 5.382617 12 O s
242 4.485798 9 C s 213 -3.823518 8 C s
217 -3.720804 8 C s 227 3.462840 8 C dxx
184 3.357467 7 C s 238 -3.133439 9 C s
155 -3.081219 6 C s 429 -3.081529 19 H s
Vector 283 Occ=0.000000D+00 E= 2.617941D+00
MO Center= 7.9D-02, -1.0D+00, -4.9D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 8.884959 12 O s 68 -6.799989 3 O s
43 -4.886753 2 C s 126 4.464286 5 C s
14 4.014794 1 C s 213 -3.968020 8 C s
227 3.728933 8 C dxx 302 3.731741 11 C py
439 3.616972 20 H s 257 3.408342 9 C dxy
Vector 284 Occ=0.000000D+00 E= 2.635121D+00
MO Center= -1.3D+00, 6.1D-01, -1.9D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.294124 3 O s 155 3.305119 6 C s
358 -3.151890 13 O s 14 3.119294 1 C s
170 2.918563 6 C dxy 242 -2.838364 9 C s
272 2.849041 10 C px 141 2.811282 5 C dxy
140 2.521803 5 C dxx 409 2.483298 17 H s
Vector 285 Occ=0.000000D+00 E= 2.665308D+00
MO Center= 5.7D-01, -9.3D-01, -1.2D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 5.998040 12 O s 126 4.164096 5 C s
314 -3.459986 11 C dxx 140 -3.142707 5 C dxx
217 3.106234 8 C s 296 -2.903545 11 C s
331 2.739334 12 O py 159 -2.422497 6 C s
242 -2.380149 9 C s 301 -2.343114 11 C px
Vector 286 Occ=0.000000D+00 E= 2.684386D+00
MO Center= 1.4D+00, -2.5D-01, 1.3D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 -2.583508 12 O s 217 -2.523502 8 C s
14 2.461733 1 C s 314 2.292699 11 C dxx
126 -2.241955 5 C s 286 2.063328 10 C dxy
44 1.827743 2 C px 257 1.755171 9 C dxy
302 -1.702515 11 C py 429 -1.707433 19 H s
Vector 287 Occ=0.000000D+00 E= 2.710302D+00
MO Center= -4.5D-01, -1.1D+00, 7.0D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
450 4.210533 21 H s 304 4.142323 11 C s
315 -4.154722 11 C dxy 362 -3.735600 13 O s
188 -3.328673 7 C s 449 -2.797330 21 H s
68 2.455597 3 O s 285 -2.164273 10 C dxx
141 2.117601 5 C dxy 217 -2.001885 8 C s
Vector 288 Occ=0.000000D+00 E= 2.778167D+00
MO Center= -2.4D+00, 2.3D-01, 1.2D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 3.009415 8 C s 358 -2.847992 13 O s
304 -2.777140 11 C s 379 -2.752133 14 H s
188 2.646957 7 C s 362 2.554043 13 O s
131 2.372862 5 C px 130 -2.089169 5 C s
389 1.953967 15 H s 160 -1.943038 6 C px
Vector 289 Occ=0.000000D+00 E= 2.825426D+00
MO Center= 1.8D+00, 1.0D+00, 3.4D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 1.956292 8 C s 159 -1.286293 6 C s
160 -1.289222 6 C px 183 -1.162471 7 C pz
39 -1.085842 2 C s 179 0.867781 7 C pz
241 0.863091 9 C pz 161 -0.817796 6 C py
131 0.810741 5 C px 189 -0.797951 7 C px
Vector 290 Occ=0.000000D+00 E= 2.835381D+00
MO Center= -3.1D-01, 6.4D-01, -7.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 5.993936 8 C s 159 -4.205382 6 C s
14 3.714678 1 C s 160 -3.343811 6 C px
131 3.203303 5 C px 97 -2.995679 4 O s
43 -2.624477 2 C s 399 -2.488957 16 H s
189 -2.436817 7 C px 190 2.257856 7 C py
Vector 291 Occ=0.000000D+00 E= 2.844845D+00
MO Center= -2.0D-01, 8.0D-01, 1.7D-03, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.556081 8 C s 159 -4.545991 6 C s
43 -3.774905 2 C s 160 -3.367802 6 C px
189 -2.814755 7 C px 399 -2.675104 16 H s
14 2.485425 1 C s 190 2.459550 7 C py
161 -2.054041 6 C py 213 2.012167 8 C s
Vector 292 Occ=0.000000D+00 E= 2.864370D+00
MO Center= 4.2D-01, -4.0D-01, 1.9D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 3.758426 8 C s 43 -3.400007 2 C s
14 3.242948 1 C s 358 2.781501 13 O s
450 -2.380690 21 H s 155 2.276839 6 C s
188 2.202743 7 C s 429 2.111009 19 H s
304 -2.032015 11 C s 273 -1.921054 10 C py
Vector 293 Occ=0.000000D+00 E= 2.871174D+00
MO Center= 1.7D+00, 8.9D-01, 2.8D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 4.553534 8 C s 188 4.465531 7 C s
97 -3.620392 4 O s 271 3.385538 10 C s
429 3.147272 19 H s 304 -3.102239 11 C s
127 -2.886208 5 C px 419 2.637698 18 H s
409 2.477818 17 H s 160 -2.306785 6 C px
Vector 294 Occ=0.000000D+00 E= 2.898721D+00
MO Center= -2.0D-01, -6.9D-01, 1.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
450 3.007878 21 H s 39 -2.274123 2 C s
101 2.151221 4 O s 14 -2.103250 1 C s
358 -2.053386 13 O s 217 -2.020566 8 C s
126 -1.923001 5 C s 188 -1.873818 7 C s
399 -1.605869 16 H s 304 1.377837 11 C s
Vector 295 Occ=0.000000D+00 E= 2.912792D+00
MO Center= -1.0D+00, 5.7D-01, -2.1D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
450 2.214984 21 H s 188 -1.878744 7 C s
217 -1.680074 8 C s 271 -1.565075 10 C s
304 1.521302 11 C s 43 1.508028 2 C s
97 1.511714 4 O s 126 1.512878 5 C s
160 1.472247 6 C px 103 1.298226 4 O py
Vector 296 Occ=0.000000D+00 E= 2.930023D+00
MO Center= 2.2D-01, -4.2D-01, -3.4D-03, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 5.144522 8 C s 160 -3.248898 6 C px
188 2.747865 7 C s 155 2.696461 6 C s
159 -2.447932 6 C s 14 2.432485 1 C s
101 2.415113 4 O s 131 2.323257 5 C px
39 -2.109366 2 C s 130 -2.096661 5 C s
Vector 297 Occ=0.000000D+00 E= 2.975118D+00
MO Center= -1.2D+00, 3.3D-01, -1.3D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.518959 1 C s 43 -5.383066 2 C s
97 -2.905219 4 O s 39 2.554510 2 C s
44 2.300840 2 C px 68 -2.172590 3 O s
389 2.008125 15 H s 399 1.968075 16 H s
6 -1.768371 1 C s 188 -1.541806 7 C s
Vector 298 Occ=0.000000D+00 E= 2.989220D+00
MO Center= -4.5D-01, 3.0D-01, 5.5D-03, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.131992 2 C s 14 -6.453170 1 C s
131 2.470782 5 C px 68 2.198344 3 O s
184 -2.185591 7 C s 419 -2.142041 18 H s
188 1.854912 7 C s 130 -1.710544 5 C s
6 1.569463 1 C s 213 1.485950 8 C s
Vector 299 Occ=0.000000D+00 E= 3.001557D+00
MO Center= 1.5D+00, 5.8D-01, 2.8D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 5.162981 10 C s 126 -4.286381 5 C s
273 3.249232 10 C py 127 -3.095175 5 C px
429 -2.876027 19 H s 419 2.751989 18 H s
409 2.719011 17 H s 439 -2.498246 20 H s
156 2.347841 6 C px 244 -2.304407 9 C py
Vector 300 Occ=0.000000D+00 E= 3.066069D+00
MO Center= 1.4D+00, 7.2D-01, 2.9D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.731299 6 C s 242 3.544877 9 C s
244 2.793870 9 C py 409 2.791459 17 H s
97 2.670566 4 O s 184 -2.632787 7 C s
273 -2.268722 10 C py 157 -2.231998 6 C py
271 -2.030150 10 C s 419 -1.916561 18 H s
Vector 301 Occ=0.000000D+00 E= 3.087166D+00
MO Center= -2.7D-01, 6.2D-01, 7.8D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.265461 5 C s 217 5.256080 8 C s
97 4.789725 4 O s 155 -4.790527 6 C s
68 -3.939931 3 O s 184 3.644342 7 C s
188 3.228768 7 C s 160 -3.161397 6 C px
10 -3.031207 1 C s 101 -2.896054 4 O s
Vector 302 Occ=0.000000D+00 E= 3.092024D+00
MO Center= 9.9D-01, 4.3D-01, 2.6D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 4.988907 9 C s 213 -3.653616 8 C s
439 3.500536 20 H s 155 3.323072 6 C s
217 -3.052920 8 C s 244 2.842592 9 C py
409 2.592343 17 H s 429 -2.526762 19 H s
214 2.468352 8 C px 157 -2.363595 6 C py
Vector 303 Occ=0.000000D+00 E= 3.130370D+00
MO Center= -1.1D+00, 9.6D-01, -2.1D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.103755 3 O s 72 -3.434660 3 O s
10 -2.927176 1 C s 43 2.726044 2 C s
379 2.705301 14 H s 389 2.669714 15 H s
39 2.063925 2 C s 217 1.941664 8 C s
242 1.490627 9 C s 184 1.464227 7 C s
Vector 304 Occ=0.000000D+00 E= 3.138295D+00
MO Center= 3.7D-03, 7.4D-01, 6.6D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.574975 4 O s 39 -2.238030 2 C s
68 1.839073 3 O s 131 -1.705954 5 C px
155 -1.696886 6 C s 43 -1.650114 2 C s
379 1.556502 14 H s 72 -1.354125 3 O s
101 1.269777 4 O s 127 1.196461 5 C px
Vector 305 Occ=0.000000D+00 E= 3.156203D+00
MO Center= -2.7D+00, 6.1D-01, -5.5D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
389 2.549064 15 H s 155 1.715386 6 C s
213 1.617514 8 C s 27 -1.088857 1 C dyy
39 -1.083517 2 C s 379 -1.044809 14 H s
128 -1.009389 5 C py 242 -1.007852 9 C s
10 -0.999696 1 C s 272 0.952714 10 C px
Vector 306 Occ=0.000000D+00 E= 3.162967D+00
MO Center= 3.9D-01, 3.8D-01, 2.1D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.529825 5 C s 97 6.032330 4 O s
242 5.524609 9 C s 155 -5.216627 6 C s
213 -4.605420 8 C s 271 -3.823699 10 C s
184 3.763495 7 C s 127 2.640910 5 C px
68 -2.544458 3 O s 101 -2.413668 4 O s
Vector 307 Occ=0.000000D+00 E= 3.175214D+00
MO Center= 1.3D+00, 5.8D-01, 2.5D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.263015 5 C s 68 -1.597164 3 O s
43 -1.562276 2 C s 273 -1.242372 10 C py
131 -1.191602 5 C px 242 1.106933 9 C s
213 -1.089583 8 C s 101 -1.040514 4 O s
155 -1.044015 6 C s 127 1.004417 5 C px
Vector 308 Occ=0.000000D+00 E= 3.185343D+00
MO Center= -4.5D-01, 7.3D-01, 8.5D-03, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.917183 2 C s 68 3.615338 3 O s
10 3.426604 1 C s 39 2.530222 2 C s
127 2.352488 5 C px 379 -2.199221 14 H s
358 2.151301 13 O s 217 -2.020910 8 C s
40 2.007157 2 C px 97 1.933739 4 O s
Vector 309 Occ=0.000000D+00 E= 3.218244D+00
MO Center= 5.2D-01, -1.5D+00, -1.2D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 7.365718 12 O s 358 -4.554201 13 O s
272 2.585131 10 C px 362 2.360420 13 O s
126 2.262470 5 C s 333 -2.231757 12 O s
97 -2.201192 4 O s 305 2.173756 11 C px
348 -2.109658 12 O dzz 213 -1.991639 8 C s
Vector 310 Occ=0.000000D+00 E= 3.233621D+00
MO Center= -1.9D+00, 6.4D-01, -1.8D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.777019 3 O s 126 -3.288307 5 C s
329 -2.629764 12 O s 217 -2.380134 8 C s
10 -1.988819 1 C s 399 1.951055 16 H s
213 -1.748486 8 C s 159 1.510565 6 C s
39 -1.441977 2 C s 160 1.447308 6 C px
Vector 311 Occ=0.000000D+00 E= 3.251313D+00
MO Center= -6.1D-02, 4.8D-01, 2.9D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.587043 5 C s 97 5.307821 4 O s
127 4.203983 5 C px 184 3.505730 7 C s
271 -3.424126 10 C s 155 -3.291865 6 C s
68 3.031777 3 O s 101 -2.910608 4 O s
156 -2.451205 6 C px 409 -2.404915 17 H s
Vector 312 Occ=0.000000D+00 E= 3.284161D+00
MO Center= 1.2D+00, 6.2D-01, 2.2D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.859011 4 O s 127 2.629772 5 C px
213 -2.537063 8 C s 155 -2.217416 6 C s
271 -2.114616 10 C s 43 2.042792 2 C s
40 1.742198 2 C px 10 1.677644 1 C s
39 1.437315 2 C s 329 1.442296 12 O s
Vector 313 Occ=0.000000D+00 E= 3.287668D+00
MO Center= -1.7D-02, -7.0D-01, 1.3D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 4.146824 12 O s 213 3.822193 8 C s
358 3.282469 13 O s 155 3.114697 6 C s
242 -3.112940 9 C s 184 -3.083406 7 C s
140 2.695014 5 C dxx 304 2.636540 11 C s
429 2.366256 19 H s 439 -2.373842 20 H s
Vector 314 Occ=0.000000D+00 E= 3.298615D+00
MO Center= 5.6D-01, -2.0D-02, 1.3D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.665459 6 C s 126 1.890103 5 C s
329 -1.549523 12 O s 101 -1.340870 4 O s
358 1.324415 13 O s 419 -1.302908 18 H s
14 1.229082 1 C s 300 -1.228992 11 C s
286 -1.219799 10 C dxy 242 -1.138003 9 C s
Vector 315 Occ=0.000000D+00 E= 3.315608D+00
MO Center= 1.2D+00, 5.2D-01, 1.6D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.368088 6 C s 184 -3.690023 7 C s
68 -3.238306 3 O s 358 2.489012 13 O s
43 -2.449639 2 C s 300 -2.440939 11 C s
14 2.283875 1 C s 97 -1.978242 4 O s
429 1.924905 19 H s 271 1.843628 10 C s
Vector 316 Occ=0.000000D+00 E= 3.330113D+00
MO Center= 1.0D+00, -1.2D-01, 1.8D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.686870 5 C s 273 -3.182915 10 C py
43 -2.991248 2 C s 128 -2.561792 5 C py
131 -2.479615 5 C px 217 -2.417550 8 C s
300 -2.309403 11 C s 39 -2.282360 2 C s
155 2.210441 6 C s 159 1.888908 6 C s
Vector 317 Occ=0.000000D+00 E= 3.341008D+00
MO Center= 6.7D-01, -2.0D-01, 1.2D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.113090 5 C s 217 2.956849 8 C s
213 -2.918500 8 C s 14 -2.159884 1 C s
329 2.011191 12 O s 272 1.902311 10 C px
188 1.688094 7 C s 184 -1.639181 7 C s
419 1.569880 18 H s 160 -1.477085 6 C px
Vector 318 Occ=0.000000D+00 E= 3.346437D+00
MO Center= 1.4D-01, 2.0D-01, 3.8D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.123799 5 C s 273 -3.273608 10 C py
272 2.662649 10 C px 128 -2.311441 5 C py
127 1.785886 5 C px 358 -1.676018 13 O s
188 1.646982 7 C s 184 -1.600026 7 C s
301 -1.594758 11 C px 300 -1.543827 11 C s
Vector 319 Occ=0.000000D+00 E= 3.362536D+00
MO Center= 4.9D-01, 2.9D-01, 1.1D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.511911 9 C s 271 -3.379801 10 C s
126 -2.911419 5 C s 243 -2.792150 9 C px
184 2.766318 7 C s 272 -2.765981 10 C px
217 -2.590603 8 C s 429 -2.524781 19 H s
214 2.154477 8 C px 157 -1.613887 6 C py
Vector 320 Occ=0.000000D+00 E= 3.376388D+00
MO Center= 4.1D-01, -5.7D-01, 4.0D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.818100 5 C s 213 -3.183121 8 C s
272 2.566905 10 C px 157 2.054888 6 C py
409 -1.835690 17 H s 39 -1.718278 2 C s
329 -1.723169 12 O s 242 -1.691400 9 C s
419 1.623374 18 H s 68 1.578034 3 O s
Vector 321 Occ=0.000000D+00 E= 3.406751D+00
MO Center= 1.2D+00, 3.0D-01, 2.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.459189 6 C s 242 -6.324196 9 C s
271 -5.319029 10 C s 128 -4.265812 5 C py
213 3.689919 8 C s 272 3.651020 10 C px
157 -3.131138 6 C py 358 -2.470872 13 O s
126 -2.448643 5 C s 419 -2.201771 18 H s
Vector 322 Occ=0.000000D+00 E= 3.410237D+00
MO Center= 5.5D-01, 6.2D-01, 2.0D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.157553 5 C s 155 -3.825124 6 C s
304 3.346906 11 C s 271 -3.009124 10 C s
184 2.953307 7 C s 127 2.899946 5 C px
190 2.348400 7 C py 273 -2.092526 10 C py
159 -1.980354 6 C s 188 -1.961458 7 C s
Vector 323 Occ=0.000000D+00 E= 3.427461D+00
MO Center= 6.3D-01, 3.4D-01, 1.5D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 4.381255 13 O s 329 -3.504451 12 O s
155 2.959509 6 C s 244 2.836208 9 C py
242 2.268192 9 C s 131 -2.212933 5 C px
243 -2.149517 9 C px 214 2.063571 8 C px
218 2.029596 8 C px 157 -1.992331 6 C py
Vector 324 Occ=0.000000D+00 E= 3.437733D+00
MO Center= 9.8D-01, 6.6D-01, 2.5D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 5.075868 10 C s 273 2.876207 10 C py
127 -2.186142 5 C px 126 -1.872692 5 C s
217 1.835274 8 C s 128 1.738792 5 C py
419 1.613178 18 H s 101 -1.589304 4 O s
161 -1.579619 6 C py 440 -1.582461 20 H s
Vector 325 Occ=0.000000D+00 E= 3.451715D+00
MO Center= 3.5D-01, -7.6D-02, 1.1D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.686137 7 C s 126 6.184353 5 C s
213 -6.116092 8 C s 300 4.167575 11 C s
159 -3.636564 6 C s 217 3.509121 8 C s
409 -3.492999 17 H s 358 3.408583 13 O s
140 -2.807951 5 C dxx 271 -2.734453 10 C s
Vector 326 Occ=0.000000D+00 E= 3.466025D+00
MO Center= 6.6D-01, -4.0D-02, 1.1D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -3.000976 9 C s 10 2.973742 1 C s
127 2.296337 5 C px 126 2.233041 5 C s
156 -2.207518 6 C px 213 2.071037 8 C s
271 -1.972245 10 C s 272 1.902606 10 C px
97 1.799576 4 O s 40 1.728391 2 C px
Vector 327 Occ=0.000000D+00 E= 3.468461D+00
MO Center= 9.3D-01, 1.7D-01, 1.4D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.293275 7 C s 213 -2.421142 8 C s
68 2.400026 3 O s 217 2.269566 8 C s
409 -2.234502 17 H s 300 1.931380 11 C s
160 -1.874963 6 C px 156 -1.817093 6 C px
186 -1.822312 7 C py 273 1.737561 10 C py
Vector 328 Occ=0.000000D+00 E= 3.485408D+00
MO Center= -2.3D+00, 8.5D-01, -8.8D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.943868 1 C s 126 -4.642913 5 C s
11 3.563873 1 C px 39 -3.530536 2 C s
68 3.041975 3 O s 40 2.844826 2 C px
271 2.500340 10 C s 156 2.342512 6 C px
7 1.847204 1 C px 35 -1.816372 2 C s
Vector 329 Occ=0.000000D+00 E= 3.502629D+00
MO Center= 2.6D-01, 5.8D-01, 1.3D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.164895 5 C s 242 -4.707939 9 C s
213 4.124433 8 C s 68 -3.037623 3 O s
272 2.520572 10 C px 227 -2.244536 8 C dxx
419 -2.098425 18 H s 301 -2.082069 11 C px
439 -1.960464 20 H s 315 -1.950318 11 C dxy
Vector 330 Occ=0.000000D+00 E= 3.506410D+00
MO Center= 3.6D-01, 7.1D-01, 1.6D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.446569 1 C s 155 3.337650 6 C s
39 -2.895782 2 C s 14 2.146753 1 C s
271 -1.911969 10 C s 128 -1.809838 5 C py
11 1.784541 1 C px 126 -1.721378 5 C s
156 -1.587901 6 C px 242 1.433998 9 C s
Vector 331 Occ=0.000000D+00 E= 3.538292D+00
MO Center= -6.1D-01, 4.2D-01, -1.2D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
273 3.295194 10 C py 358 2.820245 13 O s
127 -2.415131 5 C px 217 -2.130295 8 C s
300 2.060224 11 C s 155 -2.031468 6 C s
131 -1.924874 5 C px 160 1.750670 6 C px
213 1.633587 8 C s 159 1.620839 6 C s
Vector 332 Occ=0.000000D+00 E= 3.548437D+00
MO Center= 1.8D-01, 1.2D-01, 1.1D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.649301 7 C s 242 7.847989 9 C s
155 -7.391906 6 C s 213 -6.584385 8 C s
271 -4.924694 10 C s 304 4.890058 11 C s
300 4.483686 11 C s 272 -3.852262 10 C px
214 3.280492 8 C px 188 -3.235576 7 C s
Vector 333 Occ=0.000000D+00 E= 3.565004D+00
MO Center= -4.1D-01, 7.2D-01, 1.1D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 3.923472 10 C px 126 3.582287 5 C s
300 3.177591 11 C s 127 -3.080702 5 C px
217 3.012570 8 C s 101 -2.361588 4 O s
128 -2.204096 5 C py 155 2.215028 6 C s
242 -2.028272 9 C s 159 -1.778294 6 C s
Vector 334 Occ=0.000000D+00 E= 3.567025D+00
MO Center= 9.1D-01, 3.7D-01, 2.0D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.074866 4 O s 300 -3.904401 11 C s
127 3.521486 5 C px 184 -3.508188 7 C s
273 -3.479846 10 C py 14 3.265640 1 C s
10 2.386145 1 C s 272 -2.394194 10 C px
101 2.215500 4 O s 186 2.196665 7 C py
Vector 335 Occ=0.000000D+00 E= 3.586105D+00
MO Center= -3.6D-01, 4.8D-01, 2.4D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.876633 4 O s 68 -2.021803 3 O s
213 2.015556 8 C s 42 -1.656411 2 C pz
217 1.658801 8 C s 39 -1.620401 2 C s
273 1.535111 10 C py 300 1.524593 11 C s
379 -1.523317 14 H s 131 1.461339 5 C px
Vector 336 Occ=0.000000D+00 E= 3.591917D+00
MO Center= 1.1D+00, 7.1D-01, 2.2D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.678056 3 O s 97 -2.505198 4 O s
155 2.431066 6 C s 184 -2.323867 7 C s
242 -1.882439 9 C s 101 -1.647365 4 O s
126 1.654985 5 C s 272 1.579357 10 C px
301 -1.537014 11 C px 42 1.428004 2 C pz
Vector 337 Occ=0.000000D+00 E= 3.598586D+00
MO Center= -1.0D+00, 4.4D-01, 4.9D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 2.303976 8 C s 379 2.124937 14 H s
9 -1.783106 1 C pz 271 -1.771178 10 C s
126 -1.761246 5 C s 14 1.572755 1 C s
43 -1.492041 2 C s 244 -1.390475 9 C py
184 -1.371255 7 C s 273 1.351929 10 C py
Vector 338 Occ=0.000000D+00 E= 3.612215D+00
MO Center= -3.7D-01, 4.0D-01, 1.0D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 4.513377 11 C s 271 -3.646218 10 C s
273 2.795163 10 C py 126 -2.276761 5 C s
43 1.688149 2 C s 170 1.613527 6 C dxy
14 -1.590755 1 C s 302 1.580705 11 C py
450 1.510527 21 H s 128 -1.475286 5 C py
Vector 339 Occ=0.000000D+00 E= 3.619685D+00
MO Center= -6.7D-01, 1.5D-01, 3.4D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.949513 5 C s 300 -3.613042 11 C s
273 -3.167654 10 C py 184 2.485866 7 C s
379 -2.213226 14 H s 43 -2.138673 2 C s
409 -2.065344 17 H s 14 1.882120 1 C s
329 1.731590 12 O s 301 -1.690851 11 C px
Vector 340 Occ=0.000000D+00 E= 3.634246D+00
MO Center= -1.6D+00, 5.3D-01, -1.6D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -4.399765 5 C s 97 4.218925 4 O s
399 3.008987 16 H s 213 2.886676 8 C s
272 -2.825004 10 C px 184 -2.330810 7 C s
358 1.930390 13 O s 8 -1.769283 1 C py
12 -1.693255 1 C py 68 1.695522 3 O s
Vector 341 Occ=0.000000D+00 E= 3.638506D+00
MO Center= 5.1D-01, 1.3D-01, 9.9D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 5.238849 9 C s 155 -4.761336 6 C s
300 -4.575742 11 C s 272 -3.724510 10 C px
273 -3.489520 10 C py 126 3.327619 5 C s
358 2.880294 13 O s 128 2.491696 5 C py
243 -2.319859 9 C px 302 -2.294550 11 C py
Vector 342 Occ=0.000000D+00 E= 3.649863D+00
MO Center= 4.5D-01, 4.0D-01, 1.2D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.574739 4 O s 126 3.466545 5 C s
358 -2.677144 13 O s 409 -2.468114 17 H s
151 2.425907 6 C s 155 -2.353222 6 C s
329 2.253244 12 O s 14 -2.227791 1 C s
419 2.005662 18 H s 172 1.939081 6 C dyy
Vector 343 Occ=0.000000D+00 E= 3.666711D+00
MO Center= -3.6D-01, 4.7D-01, 1.3D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 5.137060 8 C s 160 -3.561407 6 C px
126 3.335640 5 C s 213 3.121894 8 C s
170 -3.063489 6 C dxy 188 3.038920 7 C s
159 -3.011172 6 C s 184 -2.958274 7 C s
140 -2.355549 5 C dxx 190 2.357984 7 C py
Vector 344 Occ=0.000000D+00 E= 3.694730D+00
MO Center= 7.4D-01, 2.1D-01, 1.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 3.914523 10 C s 68 -2.632902 3 O s
155 -2.638801 6 C s 128 2.444701 5 C py
304 -1.993803 11 C s 217 -1.840869 8 C s
159 1.809401 6 C s 302 -1.631405 11 C py
244 1.605327 9 C py 184 1.591413 7 C s
Vector 345 Occ=0.000000D+00 E= 3.723708D+00
MO Center= 7.1D-01, -1.6D-01, 1.4D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -6.585125 7 C s 155 6.019472 6 C s
213 5.407960 8 C s 242 -4.117851 9 C s
273 3.883294 10 C py 126 -3.496919 5 C s
127 -3.362417 5 C px 217 3.167948 8 C s
271 3.092934 10 C s 244 -2.835631 9 C py
Vector 346 Occ=0.000000D+00 E= 3.728248D+00
MO Center= 7.3D-01, 5.2D-01, 2.3D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 10.705173 9 C s 126 10.517889 5 C s
184 10.307481 7 C s 213 -10.347267 8 C s
271 -9.189873 10 C s 155 -8.978368 6 C s
273 -6.744449 10 C py 127 4.994592 5 C px
186 -4.527808 7 C py 214 4.497137 8 C px
Vector 347 Occ=0.000000D+00 E= 3.766447D+00
MO Center= 7.4D-01, 9.0D-02, 1.6D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.688139 9 C s 271 -5.832527 10 C s
213 -3.582754 8 C s 272 -3.218106 10 C px
39 3.078397 2 C s 329 -2.734998 12 O s
300 2.647988 11 C s 199 2.543595 7 C dxy
358 2.352170 13 O s 409 -2.290127 17 H s
Vector 348 Occ=0.000000D+00 E= 3.777678D+00
MO Center= -2.5D-01, 6.6D-01, 1.9D-03, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.042354 2 C s 188 3.439032 7 C s
155 -2.964037 6 C s 217 2.528015 8 C s
160 -2.408941 6 C px 126 2.296747 5 C s
43 2.228116 2 C s 14 -2.169476 1 C s
157 2.178863 6 C py 127 2.097824 5 C px
Vector 349 Occ=0.000000D+00 E= 3.804467D+00
MO Center= 9.3D-01, 4.1D-01, 2.6D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.289608 4 O s 217 3.143600 8 C s
429 3.093863 19 H s 227 -2.960487 8 C dxx
242 2.783838 9 C s 439 -2.642651 20 H s
213 -2.421911 8 C s 300 -2.416301 11 C s
358 2.327178 13 O s 419 -2.330462 18 H s
Vector 350 Occ=0.000000D+00 E= 3.810165D+00
MO Center= -8.2D-01, 3.8D-01, 3.8D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.814094 6 C s 213 4.354840 8 C s
126 -4.196551 5 C s 97 3.184476 4 O s
242 -3.173057 9 C s 184 -2.921895 7 C s
14 -2.802145 1 C s 286 2.559137 10 C dxy
199 -2.511196 7 C dxy 304 2.508698 11 C s
Vector 351 Occ=0.000000D+00 E= 3.823381D+00
MO Center= -1.2D+00, 2.5D-02, -3.4D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 3.126682 8 C s 271 2.898615 10 C s
329 2.739143 12 O s 97 -2.553009 4 O s
300 -2.415677 11 C s 272 2.336685 10 C px
242 -2.310982 9 C s 155 2.253014 6 C s
14 2.138588 1 C s 302 2.068745 11 C py
Vector 352 Occ=0.000000D+00 E= 3.828900D+00
MO Center= 5.2D-01, 5.8D-01, 2.3D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 6.009970 5 C px 273 -5.231730 10 C py
271 -5.012344 10 C s 213 -4.715430 8 C s
242 4.012707 9 C s 300 -3.987586 11 C s
184 3.741314 7 C s 101 3.701918 4 O s
217 2.912258 8 C s 97 2.760623 4 O s
Vector 353 Occ=0.000000D+00 E= 3.846018D+00
MO Center= -1.4D-01, 4.6D-01, 5.6D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 12.494510 9 C s 184 12.279478 7 C s
213 -12.104421 8 C s 271 -12.106143 10 C s
155 -11.120429 6 C s 126 9.139297 5 C s
214 5.713103 8 C px 244 5.164547 9 C py
217 -4.667418 8 C s 127 4.517101 5 C px
Vector 354 Occ=0.000000D+00 E= 3.856510D+00
MO Center= 5.9D-01, 1.7D-01, 1.8D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
429 -4.885451 19 H s 227 4.458752 8 C dxx
199 -4.243925 7 C dxy 122 3.945376 5 C s
257 3.847426 9 C dxy 143 3.588601 5 C dyy
419 3.501260 18 H s 39 -3.171077 2 C s
286 3.121710 10 C dxy 439 3.013205 20 H s
Vector 355 Occ=0.000000D+00 E= 3.913033D+00
MO Center= -2.1D+00, 6.6D-01, -1.7D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.661448 5 C s 271 -5.859590 10 C s
97 -4.251432 4 O s 272 3.644338 10 C px
184 3.089231 7 C s 213 -3.006864 8 C s
155 -2.894156 6 C s 128 -2.444815 5 C py
358 -2.344393 13 O s 188 2.217236 7 C s
Vector 356 Occ=0.000000D+00 E= 3.940176D+00
MO Center= 2.6D-01, -1.3D-01, 2.2D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -15.276035 10 C s 126 13.965654 5 C s
155 -8.994964 6 C s 213 -8.814393 8 C s
184 8.458192 7 C s 242 7.922198 9 C s
273 -6.815126 10 C py 127 6.447813 5 C px
170 4.547624 6 C dxy 257 -4.484308 9 C dxy
Vector 357 Occ=0.000000D+00 E= 3.947838D+00
MO Center= -4.7D-01, -4.4D-01, 2.6D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.115700 5 C s 155 -6.725751 6 C s
271 -6.025039 10 C s 184 4.689000 7 C s
257 -3.668344 9 C dxy 213 -3.207950 8 C s
227 -2.795112 8 C dxx 429 2.642614 19 H s
43 -2.601958 2 C s 122 -2.603022 5 C s
Vector 358 Occ=0.000000D+00 E= 3.967350D+00
MO Center= 2.4D+00, 1.1D+00, 3.3D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 3.969657 10 C s 126 -3.277541 5 C s
155 2.255319 6 C s 242 -2.106723 9 C s
184 -1.822985 7 C s 213 1.797449 8 C s
257 1.285555 9 C dxy 199 -1.038112 7 C dxy
214 -1.037124 8 C px 157 -1.023070 6 C py
Vector 359 Occ=0.000000D+00 E= 3.978726D+00
MO Center= -2.2D+00, 3.4D-01, 1.0D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.270449 5 C s 271 -3.110055 10 C s
97 -2.252389 4 O s 242 1.974643 9 C s
14 1.887663 1 C s 243 -1.598104 9 C px
184 1.501132 7 C s 155 -1.479945 6 C s
213 -1.332118 8 C s 43 -1.204079 2 C s
Vector 360 Occ=0.000000D+00 E= 4.004160D+00
MO Center= 2.1D+00, 1.0D+00, 3.5D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 1.671706 9 C s 271 -1.381401 10 C s
126 1.060374 5 C s 272 -1.060920 10 C px
315 1.054775 11 C dxy 155 -0.914729 6 C s
184 0.856412 7 C s 301 0.782644 11 C px
285 0.750131 10 C dxx 362 0.744034 13 O s
Vector 361 Occ=0.000000D+00 E= 4.007712D+00
MO Center= 9.5D-02, -1.2D+00, -3.3D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.296094 9 C s 272 -4.345426 10 C px
155 -3.242082 6 C s 213 -3.231286 8 C s
271 -2.995248 10 C s 184 2.961808 7 C s
301 2.565415 11 C px 243 -2.421025 9 C px
329 -2.319817 12 O s 128 2.257631 5 C py
Vector 362 Occ=0.000000D+00 E= 4.018143D+00
MO Center= 7.3D-01, 9.9D-01, 3.4D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 1.278278 9 C s 272 -1.191846 10 C px
43 0.974033 2 C s 273 0.955173 10 C py
243 -0.949637 9 C px 128 0.939002 5 C py
271 -0.825625 10 C s 450 0.820218 21 H s
141 0.808956 5 C dxy 11 -0.798871 1 C px
Vector 363 Occ=0.000000D+00 E= 4.030216D+00
MO Center= -1.6D+00, 7.1D-01, -1.3D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.710691 5 C s 271 -3.432553 10 C s
14 -2.956912 1 C s 273 -2.220675 10 C py
184 1.985148 7 C s 155 -1.812325 6 C s
128 -1.778134 5 C py 11 1.728217 1 C px
242 1.731715 9 C s 213 -1.698102 8 C s
Vector 364 Occ=0.000000D+00 E= 4.043903D+00
MO Center= 1.7D+00, 8.6D-01, 2.8D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.142879 1 C s 43 -1.536001 2 C s
217 1.388397 8 C s 242 -1.186963 9 C s
131 1.071485 5 C px 160 -1.042437 6 C px
184 -1.042125 7 C s 213 0.999850 8 C s
155 0.906050 6 C s 271 0.804304 10 C s
Vector 365 Occ=0.000000D+00 E= 4.052313D+00
MO Center= 4.0D-01, 1.9D-01, 1.6D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 4.419130 11 C s 273 4.380225 10 C py
126 -3.928167 5 C s 14 -3.592706 1 C s
128 3.387614 5 C py 43 3.253527 2 C s
170 -3.245670 6 C dxy 141 3.215468 5 C dxy
285 -2.558595 10 C dxx 127 -2.542097 5 C px
Vector 366 Occ=0.000000D+00 E= 4.095885D+00
MO Center= 9.3D-01, 1.4D-01, 1.6D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 9.395544 10 C s 242 -7.000998 9 C s
126 -6.926632 5 C s 213 6.414210 8 C s
227 -5.544939 8 C dxx 429 5.338408 19 H s
257 -3.532518 9 C dxy 439 -3.327526 20 H s
209 -3.310490 8 C s 259 2.904437 9 C dyy
Vector 367 Occ=0.000000D+00 E= 4.118803D+00
MO Center= -8.4D-01, 9.1D-01, 2.9D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.210573 7 C s 271 -4.830701 10 C s
419 4.124063 18 H s 14 3.756551 1 C s
213 -3.539862 8 C s 242 3.376583 9 C s
201 -3.249222 7 C dyy 97 -3.222067 4 O s
199 -3.173228 7 C dxy 180 -3.141819 7 C s
Vector 368 Occ=0.000000D+00 E= 4.125071D+00
MO Center= -2.8D+00, 6.8D-01, -1.8D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.886331 5 C s 242 -2.131032 9 C s
450 -2.129026 21 H s 272 2.114375 10 C px
419 -2.121955 18 H s 199 2.069075 7 C dxy
128 -1.989981 5 C py 273 -1.954164 10 C py
184 -1.730793 7 C s 97 1.691566 4 O s
Vector 369 Occ=0.000000D+00 E= 4.138160D+00
MO Center= -1.6D+00, 7.8D-01, -1.5D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -9.174439 10 C s 126 8.638664 5 C s
184 6.974248 7 C s 155 -6.275868 6 C s
213 -6.092624 8 C s 242 4.992195 9 C s
14 -2.875021 1 C s 188 2.809369 7 C s
127 2.771202 5 C px 419 2.665875 18 H s
Vector 370 Occ=0.000000D+00 E= 4.149836D+00
MO Center= 1.4D+00, 3.9D-01, 2.3D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.932782 7 C s 126 5.122522 5 C s
213 -4.666957 8 C s 257 -4.054247 9 C dxy
439 -3.676499 20 H s 180 -3.272852 7 C s
141 3.181427 5 C dxy 419 3.183464 18 H s
271 -3.106594 10 C s 286 -2.995015 10 C dxy
Vector 371 Occ=0.000000D+00 E= 4.155337D+00
MO Center= -2.4D+00, 4.7D-01, 1.6D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.276633 4 O s 242 -3.781224 9 C s
184 -3.148581 7 C s 155 2.403504 6 C s
419 -2.394562 18 H s 199 2.339626 7 C dxy
271 2.306424 10 C s 213 2.176767 8 C s
170 2.046325 6 C dxy 201 1.963306 7 C dyy
Vector 372 Occ=0.000000D+00 E= 4.172281D+00
MO Center= 1.7D+00, 8.0D-01, 3.3D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 5.267350 9 C s 409 5.028332 17 H s
213 -4.882000 8 C s 155 4.508099 6 C s
439 4.179879 20 H s 170 3.340787 6 C dxy
259 -3.273620 9 C dyy 209 3.095203 8 C s
127 -2.988876 5 C px 172 -2.924354 6 C dyy
Vector 373 Occ=0.000000D+00 E= 4.195227D+00
MO Center= 5.8D-01, 3.0D-01, 2.8D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 9.240056 6 C s 184 -7.957394 7 C s
213 6.891899 8 C s 242 -4.425596 9 C s
300 4.094926 11 C s 288 3.567258 10 C dyy
286 3.171700 10 C dxy 126 -2.949602 5 C s
214 -2.948329 8 C px 128 -2.797836 5 C py
Vector 374 Occ=0.000000D+00 E= 4.230115D+00
MO Center= 8.9D-01, 6.5D-01, 3.2D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 10.274496 6 C s 242 -9.503231 9 C s
184 -8.995693 7 C s 213 8.610914 8 C s
126 -6.600964 5 C s 151 -4.835508 6 C s
271 4.615965 10 C s 238 4.453849 9 C s
180 4.180927 7 C s 169 -3.714195 6 C dxx
Vector 375 Occ=0.000000D+00 E= 4.260507D+00
MO Center= 8.3D-02, -2.3D-01, 2.2D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 4.640299 8 C s 184 -3.966247 7 C s
217 -3.453558 8 C s 170 -3.402470 6 C dxy
199 -3.242670 7 C dxy 68 -2.965912 3 O s
159 2.777449 6 C s 271 -2.660964 10 C s
450 2.365859 21 H s 230 -2.196212 8 C dyy
Vector 376 Occ=0.000000D+00 E= 4.269864D+00
MO Center= 1.7D+00, 9.3D-01, 3.3D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.205259 5 C s 244 2.981910 9 C py
213 -2.925349 8 C s 184 -2.460339 7 C s
257 -2.425930 9 C dxy 215 2.195337 8 C py
273 -2.145813 10 C py 156 2.043523 6 C px
155 -2.017685 6 C s 170 -1.921359 6 C dxy
Vector 377 Occ=0.000000D+00 E= 4.274532D+00
MO Center= -1.9D+00, 4.5D-02, 2.4D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 2.803006 10 C s 242 -2.396739 9 C s
39 2.030807 2 C s 409 1.943201 17 H s
10 -1.757976 1 C s 302 1.719052 11 C py
68 -1.701390 3 O s 272 1.703361 10 C px
329 1.677347 12 O s 217 -1.591948 8 C s
Vector 378 Occ=0.000000D+00 E= 4.301754D+00
MO Center= 1.2D+00, 3.5D-01, 2.7D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 4.302771 10 C s 156 3.981949 6 C px
126 -3.596041 5 C s 185 3.518174 7 C px
155 3.283025 6 C s 217 2.814907 8 C s
184 -2.730435 7 C s 128 2.680426 5 C py
122 2.630760 5 C s 329 -2.510612 12 O s
Vector 379 Occ=0.000000D+00 E= 4.339767D+00
MO Center= 1.5D+00, 6.3D-01, 3.0D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 4.896464 8 C py 126 4.273724 5 C s
185 -4.024396 7 C px 243 3.933757 9 C px
300 -3.934136 11 C s 140 3.885326 5 C dxx
159 3.663155 6 C s 288 -3.602045 10 C dyy
217 -3.494504 8 C s 304 -3.485641 11 C s
Vector 380 Occ=0.000000D+00 E= 4.404329D+00
MO Center= 6.1D-01, -4.6D-03, 3.4D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 5.678658 5 C py 156 4.924662 6 C px
215 -4.762196 8 C py 185 4.620905 7 C px
213 4.514445 8 C s 242 -4.137985 9 C s
244 -3.873005 9 C py 272 -3.823059 10 C px
273 3.775794 10 C py 243 -3.375849 9 C px
Vector 381 Occ=0.000000D+00 E= 4.411038D+00
MO Center= -2.4D-01, -4.6D-01, 3.5D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 4.676687 10 C px 128 -3.670790 5 C py
185 -3.412271 7 C px 243 3.239016 9 C px
215 3.222273 8 C py 156 -3.120063 6 C px
409 -2.577564 17 H s 180 -2.239561 7 C s
126 -2.072431 5 C s 140 -2.039201 5 C dxx
Vector 382 Occ=0.000000D+00 E= 4.444647D+00
MO Center= 1.4D+00, 3.9D-01, 3.0D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.161494 5 C s 217 -5.999961 8 C s
429 -5.968938 19 H s 128 -5.936084 5 C py
272 5.570326 10 C px 227 5.412656 8 C dxx
439 4.477512 20 H s 159 4.384322 6 C s
257 3.782990 9 C dxy 243 3.431191 9 C px
Vector 383 Occ=0.000000D+00 E= 4.576666D+00
MO Center= 1.2D+00, -3.0D-01, 1.6D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
439 4.948290 20 H s 170 4.787047 6 C dxy
199 3.941659 7 C dxy 300 3.549360 11 C s
184 3.192884 7 C s 259 -2.988239 9 C dyy
419 -2.960583 18 H s 409 2.659240 17 H s
217 -2.623932 8 C s 242 -2.345246 9 C s
Vector 384 Occ=0.000000D+00 E= 4.628750D+00
MO Center= 1.4D+00, 4.9D-01, 3.0D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.812694 5 C s 271 -10.047815 10 C s
242 8.379370 9 C s 213 -7.653803 8 C s
143 -7.506823 5 C dyy 286 -7.195785 10 C dxy
155 -6.953110 6 C s 151 6.599553 6 C s
209 6.335403 8 C s 122 -6.113677 5 C s
Vector 385 Occ=0.000000D+00 E= 4.689844D+00
MO Center= -3.0D+00, 7.6D-01, -1.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.567356 1 C s 43 -4.720229 2 C s
39 2.068941 2 C s 6 1.867332 1 C s
44 1.717000 2 C px 36 1.622340 2 C px
10 -1.581211 1 C s 7 1.542344 1 C px
24 1.461227 1 C dxx 53 -1.433863 2 C dxx
Vector 386 Occ=0.000000D+00 E= 4.729714D+00
MO Center= 2.3D+00, 8.2D-01, 3.1D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -4.490713 10 C s 184 4.354978 7 C s
242 3.879561 9 C s 155 -2.902204 6 C s
286 -2.881411 10 C dxy 217 2.618403 8 C s
131 2.513098 5 C px 126 2.476410 5 C s
429 -2.423838 19 H s 300 -2.062433 11 C s
Vector 387 Occ=0.000000D+00 E= 4.788001D+00
MO Center= 1.2D+00, 7.2D-01, 3.6D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.446858 6 C s 242 -3.560916 9 C s
170 -3.213217 6 C dxy 409 -3.094977 17 H s
257 2.600861 9 C dxy 272 2.036900 10 C px
127 -1.951277 5 C px 439 1.950421 20 H s
126 1.762826 5 C s 160 -1.736869 6 C px
Vector 388 Occ=0.000000D+00 E= 4.997040D+00
MO Center= 1.4D+00, 1.6D-01, 2.4D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.219732 5 C s 101 -1.917484 4 O s
271 1.903079 10 C s 14 -1.874945 1 C s
122 -1.730183 5 C s 304 1.725289 11 C s
300 1.698946 11 C s 429 1.664478 19 H s
239 -1.651442 9 C px 277 1.644027 10 C py
Vector 389 Occ=0.000000D+00 E= 5.045928D+00
MO Center= -3.2D+00, 4.9D-01, -1.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 1.155496 5 C py 8 -0.955538 1 C py
272 -0.959974 10 C px 271 0.953015 10 C s
9 -0.860650 1 C pz 393 -0.857456 15 H py
389 -0.836134 15 H s 384 -0.750908 14 H pz
155 -0.730618 6 C s 390 0.682957 15 H s
Vector 390 Occ=0.000000D+00 E= 5.079419D+00
MO Center= -9.1D-01, -2.1D+00, 1.1D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
357 1.426919 13 O pz 353 -1.146154 13 O pz
361 -1.054547 13 O pz 217 1.045734 8 C s
126 -0.816965 5 C s 188 0.741195 7 C s
14 -0.685287 1 C s 304 -0.678471 11 C s
365 0.640840 13 O pz 273 0.609490 10 C py
Vector 391 Occ=0.000000D+00 E= 5.107672D+00
MO Center= -3.5D-01, 5.3D-01, -9.9D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.741551 2 C s 14 -1.561203 1 C s
286 -1.273379 10 C dxy 124 1.060824 5 C py
126 1.059739 5 C s 182 1.029294 7 C py
184 0.983376 7 C s 180 -0.919217 7 C s
228 -0.898256 8 C dxy 268 -0.890901 10 C px
Vector 392 Occ=0.000000D+00 E= 5.117863D+00
MO Center= -1.2D+00, 1.0D+00, -3.5D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.961448 1 C s 43 -1.946369 2 C s
126 -1.466808 5 C s 188 -1.257211 7 C s
131 -1.235831 5 C px 160 1.045988 6 C px
44 1.007867 2 C px 124 0.996251 5 C py
39 0.979734 2 C s 153 0.866306 6 C py
Vector 393 Occ=0.000000D+00 E= 5.121659D+00
MO Center= 2.7D-01, -1.6D+00, -3.4D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.565111 5 C s 217 1.554452 8 C s
304 -1.445506 11 C s 188 1.402816 7 C s
248 -1.279777 9 C py 160 -1.251409 6 C px
14 1.198313 1 C s 131 1.187386 5 C px
328 -1.192172 12 O pz 324 0.958161 12 O pz
Vector 394 Occ=0.000000D+00 E= 5.132363D+00
MO Center= 1.8D+00, 3.4D-01, 2.0D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 1.890097 6 C px 300 1.606031 11 C s
248 1.576139 9 C py 217 -1.557986 8 C s
188 -1.531781 7 C s 151 -1.476302 6 C s
155 1.402357 6 C s 180 1.357289 7 C s
304 1.314870 11 C s 126 -1.300255 5 C s
Vector 395 Occ=0.000000D+00 E= 5.143437D+00
MO Center= -1.0D+00, 1.2D+00, -5.8D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.036811 4 O s 127 0.987437 5 C px
156 -0.905796 6 C px 209 -0.902389 8 C s
66 0.877518 3 O py 67 0.876806 3 O pz
184 0.871742 7 C s 155 -0.858441 6 C s
101 0.841905 4 O s 141 -0.820165 5 C dxy
Vector 396 Occ=0.000000D+00 E= 5.242482D+00
MO Center= 1.3D+00, 8.0D-01, 3.6D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 4.723604 8 C dxx 201 -4.018953 7 C dyy
257 3.710982 9 C dxy 429 -3.575075 19 H s
419 3.514659 18 H s 273 3.248745 10 C py
180 -2.816831 7 C s 209 2.799608 8 C s
170 -2.717941 6 C dxy 199 -2.552680 7 C dxy
Vector 397 Occ=0.000000D+00 E= 5.256560D+00
MO Center= 5.7D-01, 6.2D-01, 3.4D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 4.021464 5 C py 272 -3.895897 10 C px
199 3.344163 7 C dxy 155 -3.184283 6 C s
227 -3.076014 8 C dxx 170 2.583621 6 C dxy
429 2.550721 19 H s 101 2.507227 4 O s
188 2.298426 7 C s 259 2.269484 9 C dyy
Vector 398 Occ=0.000000D+00 E= 5.339847D+00
MO Center= -4.2D-01, 8.3D-01, -4.5D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.450349 1 C s 217 3.074997 8 C s
43 -2.784640 2 C s 101 2.775534 4 O s
40 -2.380698 2 C px 159 -2.254117 6 C s
44 1.976636 2 C px 39 -1.958126 2 C s
141 1.804216 5 C dxy 228 1.655852 8 C dxy
Vector 399 Occ=0.000000D+00 E= 5.370835D+00
MO Center= -2.1D-01, 4.8D-01, -2.8D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 -3.412914 5 C py 14 3.381684 1 C s
43 -2.785301 2 C s 272 2.748801 10 C px
155 2.172443 6 C s 44 1.863004 2 C px
141 -1.768741 5 C dxy 157 -1.717601 6 C py
271 -1.714784 10 C s 228 -1.682586 8 C dxy
Vector 400 Occ=0.000000D+00 E= 5.431551D+00
MO Center= 8.3D-01, -1.7D+00, -1.9D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 3.602852 10 C dxy 273 -2.840044 10 C py
141 -2.697519 5 C dxy 124 -2.148323 5 C py
302 -1.876605 11 C py 358 -1.777769 13 O s
288 -1.672512 10 C dyy 127 1.546144 5 C px
301 -1.532632 11 C px 128 -1.500879 5 C py
Vector 401 Occ=0.000000D+00 E= 5.640946D+00
MO Center= -1.3D+00, 5.3D-01, 1.7D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
273 3.392272 10 C py 271 3.029841 10 C s
217 2.559263 8 C s 140 -2.488743 5 C dxx
127 -2.376796 5 C px 170 -2.369542 6 C dxy
300 2.276618 11 C s 128 2.245301 5 C py
39 2.222259 2 C s 43 -1.946388 2 C s
Vector 402 Occ=0.000000D+00 E= 5.774316D+00
MO Center= -6.5D-01, -2.0D+00, 1.3D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 3.557574 10 C s 126 -2.990029 5 C s
272 -2.343871 10 C px 285 -2.288399 10 C dxx
300 -1.905988 11 C s 362 1.842563 13 O s
329 -1.739776 12 O s 128 1.714025 5 C py
302 -1.664155 11 C py 143 1.636468 5 C dyy
Vector 403 Occ=0.000000D+00 E= 5.953653D+00
MO Center= -9.8D-01, 3.9D-01, 2.8D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.674737 6 C s 271 4.491528 10 C s
127 -4.187414 5 C px 242 -3.769444 9 C s
184 -3.070607 7 C s 126 -2.946448 5 C s
272 2.874169 10 C px 273 2.383140 10 C py
170 -2.246634 6 C dxy 213 2.063426 8 C s
Vector 404 Occ=0.000000D+00 E= 6.133109D+00
MO Center= -3.0D-01, -2.1D+00, 1.7D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 3.462756 10 C dxy 155 2.617181 6 C s
242 -2.032104 9 C s 257 1.935896 9 C dxy
143 1.875419 5 C dyy 298 -1.741586 11 C py
128 -1.636033 5 C py 126 -1.590098 5 C s
184 -1.577207 7 C s 272 1.494506 10 C px
Vector 405 Occ=0.000000D+00 E= 6.327708D+00
MO Center= -1.6D+00, 1.5D+00, -8.5D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 2.325668 2 C s 155 -2.310245 6 C s
39 -1.983248 2 C s 38 -1.955529 2 C pz
37 1.886835 2 C py 67 -1.560582 3 O pz
66 1.548870 3 O py 126 1.489110 5 C s
184 1.416185 7 C s 57 -1.394686 2 C dyz
Vector 406 Occ=0.000000D+00 E= 6.469857D+00
MO Center= 4.6D-01, -2.6D+00, -2.5D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 2.712944 9 C s 315 2.483238 11 C dxy
297 -2.182750 11 C px 285 1.920832 10 C dxx
298 1.844243 11 C py 317 -1.828738 11 C dyy
238 -1.602497 9 C s 296 -1.604267 11 C s
327 1.573418 12 O py 213 -1.486059 8 C s
Vector 407 Occ=0.000000D+00 E= 6.823673D+00
MO Center= 6.1D-01, -2.7D+00, -3.6D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 -1.280246 12 O dxz 126 1.262321 5 C s
341 -1.005645 12 O dyz 368 -0.775332 13 O dxz
272 0.728796 10 C px 273 -0.712767 10 C py
345 0.640369 12 O dxz 155 -0.561902 6 C s
347 0.511450 12 O dyz 301 -0.437117 11 C px
Vector 408 Occ=0.000000D+00 E= 6.836800D+00
MO Center= -1.5D+00, 1.6D+00, -1.0D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 -1.332257 6 C px 77 1.303540 3 O dxy
78 1.132587 3 O dxz 97 1.050645 4 O s
128 -0.947174 5 C py 184 0.787955 7 C s
83 -0.692875 3 O dxy 185 -0.658845 7 C px
143 -0.633862 5 C dyy 84 -0.606672 3 O dxz
Vector 409 Occ=0.000000D+00 E= 6.901669D+00
MO Center= -1.5D+00, 1.7D+00, -1.1D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 1.404681 5 C px 101 1.285835 4 O s
97 1.186329 4 O s 155 -1.085997 6 C s
273 -1.035255 10 C py 39 -1.002251 2 C s
80 0.915409 3 O dyz 184 0.891335 7 C s
271 -0.884399 10 C s 76 -0.833800 3 O dxx
Vector 410 Occ=0.000000D+00 E= 6.915089D+00
MO Center= -5.5D-01, -2.3D+00, 1.1D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
370 1.534261 13 O dyz 217 1.267596 8 C s
272 -1.231009 10 C px 97 1.155365 4 O s
128 1.145520 5 C py 155 -1.135843 6 C s
242 0.976552 9 C s 376 -0.937205 13 O dyz
160 -0.761456 6 C px 159 -0.682450 6 C s
Vector 411 Occ=0.000000D+00 E= 6.947764D+00
MO Center= 8.8D-01, -2.7D+00, -4.6D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.519708 5 C s 301 -1.285043 11 C px
273 -1.241711 10 C py 358 -1.209783 13 O s
338 1.101530 12 O dxy 315 1.059530 11 C dxy
127 1.011009 5 C px 329 0.998231 12 O s
362 -0.946693 13 O s 271 -0.842453 10 C s
Vector 412 Occ=0.000000D+00 E= 7.019275D+00
MO Center= -1.3D+00, 6.2D-01, -4.6D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 1.773628 5 C py 155 -1.489601 6 C s
272 -1.387118 10 C px 271 1.304297 10 C s
141 -1.012705 5 C dxy 242 0.934397 9 C s
170 -0.834950 6 C dxy 107 0.804382 4 O dxz
273 0.767868 10 C py 79 0.652114 3 O dyy
Vector 413 Occ=0.000000D+00 E= 7.027258D+00
MO Center= -6.6D-01, -1.7D+00, -1.1D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 1.341105 13 O dxz 155 1.124942 6 C s
374 -0.954621 13 O dxz 170 0.834726 6 C dxy
271 -0.801889 10 C s 128 -0.758295 5 C py
43 0.657262 2 C s 286 -0.623563 10 C dxy
339 -0.607455 12 O dxz 316 -0.548460 11 C dxz
Vector 414 Occ=0.000000D+00 E= 7.070590D+00
MO Center= -1.2D+00, 4.9D-01, 7.1D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.783424 4 O s 217 1.486929 8 C s
109 1.319163 4 O dyz 155 -1.315724 6 C s
122 -1.144930 5 C s 126 1.125254 5 C s
115 -0.997031 4 O dyz 140 -0.995786 5 C dxx
160 -0.854549 6 C px 159 -0.847099 6 C s
Vector 415 Occ=0.000000D+00 E= 7.122403D+00
MO Center= -6.0D-02, -1.5D+00, -2.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 1.061445 11 C dxy 341 -0.868664 12 O dyz
126 0.863037 5 C s 286 0.775584 10 C dxy
347 0.698740 12 O dyz 339 0.660205 12 O dxz
170 -0.642895 6 C dxy 43 -0.611469 2 C s
128 -0.565413 5 C py 345 -0.531927 12 O dxz
Vector 416 Occ=0.000000D+00 E= 7.132341D+00
MO Center= -5.8D-01, -6.8D-01, -2.5D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 1.210330 10 C dxy 170 -1.045890 6 C dxy
257 0.860801 9 C dxy 341 0.818037 12 O dyz
143 0.756030 5 C dyy 199 -0.682911 7 C dxy
107 0.653422 4 O dxz 409 -0.628352 17 H s
347 -0.613750 12 O dyz 140 -0.580609 5 C dxx
Vector 417 Occ=0.000000D+00 E= 7.197990D+00
MO Center= -1.1D+00, 6.2D-02, 1.6D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 1.262129 5 C dxy 286 1.232925 10 C dxy
107 -1.143404 4 O dxz 106 -1.015302 4 O dxy
113 0.984544 4 O dxz 257 0.944541 9 C dxy
97 0.918638 4 O s 112 0.899723 4 O dxy
155 0.814361 6 C s 315 0.816033 11 C dxy
Vector 418 Occ=0.000000D+00 E= 7.281058D+00
MO Center= -4.1D-01, -2.0D+00, -1.0D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 4.617696 13 O s 329 -3.025504 12 O s
301 2.994512 11 C px 272 -2.151868 10 C px
126 -2.102177 5 C s 333 -1.557912 12 O s
68 1.519681 3 O s 302 -1.486564 11 C py
362 1.417270 13 O s 242 1.402753 9 C s
Vector 419 Occ=0.000000D+00 E= 7.295710D+00
MO Center= -1.4D+00, 1.0D+00, -7.7D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.434089 3 O s 39 2.019429 2 C s
42 1.962735 2 C pz 101 -1.933104 4 O s
41 -1.874398 2 C py 56 -1.451949 2 C dyy
58 -1.352339 2 C dzz 300 1.308961 11 C s
69 -1.239208 3 O px 71 1.194899 3 O pz
Vector 420 Occ=0.000000D+00 E= 7.330273D+00
MO Center= 1.4D-01, -1.6D+00, -4.8D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.627960 3 O s 329 2.364682 12 O s
317 -2.185819 11 C dyy 286 1.958689 10 C dxy
97 1.771680 4 O s 242 1.635855 9 C s
271 -1.403013 10 C s 155 -1.301971 6 C s
330 -1.275425 12 O px 257 1.226617 9 C dxy
Vector 421 Occ=0.000000D+00 E= 7.367312D+00
MO Center= -7.4D-01, -9.1D-02, -5.7D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.034587 3 O s 97 2.757772 4 O s
53 -1.926681 2 C dxx 10 -1.685095 1 C s
358 1.644292 13 O s 39 1.323004 2 C s
35 -1.306537 2 C s 86 -1.149678 3 O dyz
71 1.131501 3 O pz 70 -1.107502 3 O py
Vector 422 Occ=0.000000D+00 E= 7.391384D+00
MO Center= -9.5D-02, -2.0D+00, -2.2D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 4.412364 13 O s 329 3.875013 12 O s
314 -2.550730 11 C dxx 126 2.418341 5 C s
68 -2.034926 3 O s 242 2.008916 9 C s
296 -1.921108 11 C s 317 -1.777784 11 C dyy
331 1.731017 12 O py 273 -1.683588 10 C py
Vector 423 Occ=0.000000D+00 E= 7.469009D+00
MO Center= -1.0D+00, -5.2D-01, 1.6D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.062722 5 C s 14 -2.025307 1 C s
97 1.960220 4 O s 271 -1.863626 10 C s
155 -1.730498 6 C s 329 1.679015 12 O s
43 1.663247 2 C s 213 -1.565684 8 C s
304 1.508931 11 C s 314 -1.348177 11 C dxx
Vector 424 Occ=0.000000D+00 E= 7.494341D+00
MO Center= -9.3D-01, -9.5D-01, 1.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 2.132215 12 O s 217 1.994988 8 C s
300 1.823891 11 C s 159 -1.784590 6 C s
141 1.761925 5 C dxy 43 -1.716656 2 C s
126 1.618547 5 C s 14 1.576676 1 C s
304 1.447837 11 C s 314 -1.450981 11 C dxx
Vector 425 Occ=0.000000D+00 E= 7.581885D+00
MO Center= -1.0D+00, -5.8D-01, 2.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.947955 4 O s 155 -2.541661 6 C s
127 2.470488 5 C px 98 2.332750 4 O px
122 -1.985547 5 C s 242 1.592186 9 C s
271 -1.563329 10 C s 272 -1.430702 10 C px
140 -1.287630 5 C dxx 143 -1.257218 5 C dyy
Vector 426 Occ=0.000000D+00 E= 7.651828D+00
MO Center= -9.0D-01, -1.2D+00, 2.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
273 -2.384391 10 C py 97 2.250346 4 O s
127 2.070926 5 C px 358 2.016621 13 O s
98 1.870919 4 O px 449 -1.874889 21 H s
126 1.748145 5 C s 140 -1.717568 5 C dxx
122 -1.596308 5 C s 373 -1.428345 13 O dxy
Vector 427 Occ=0.000000D+00 E= 8.613478D+00
MO Center= 1.8D+00, 7.1D-01, 3.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 3.548077 8 C s 126 3.451293 5 C s
180 3.326441 7 C s 238 3.066314 9 C s
151 3.038003 6 C s 14 2.798747 1 C s
184 2.592460 7 C s 43 -2.477781 2 C s
267 2.476448 10 C s 242 2.093771 9 C s
Vector 428 Occ=0.000000D+00 E= 8.742718D+00
MO Center= 1.5D+00, 4.5D-01, 2.9D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 -3.753203 9 C s 151 3.694393 6 C s
267 -3.589463 10 C s 180 3.038609 7 C s
271 -2.691424 10 C s 184 2.629387 7 C s
155 2.460080 6 C s 242 -2.264558 9 C s
284 1.685332 10 C dzz 255 1.656008 9 C dzz
Vector 429 Occ=0.000000D+00 E= 8.752124D+00
MO Center= 1.2D+00, 5.1D-01, 3.1D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.104095 5 C s 122 3.652423 5 C s
209 -3.525841 8 C s 213 -3.092236 8 C s
267 2.981740 10 C s 151 2.464890 6 C s
140 -2.433312 5 C dxx 134 -2.037034 5 C dxx
139 -2.044462 5 C dzz 137 -2.007892 5 C dyy
Vector 430 Occ=0.000000D+00 E= 8.823897D+00
MO Center= -3.1D+00, 8.4D-01, -2.1D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.133894 1 C s 6 5.983127 1 C s
39 4.119370 2 C s 14 3.526794 1 C s
43 -3.340788 2 C s 18 -2.830674 1 C dxx
21 -2.829024 1 C dyy 23 -2.827275 1 C dzz
35 2.683953 2 C s 27 -2.190960 1 C dyy
Vector 431 Occ=0.000000D+00 E= 8.898153D+00
MO Center= -1.4D+00, 5.7D-02, -2.8D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.000191 2 C s 10 -4.732205 1 C s
300 -4.142315 11 C s 35 3.937501 2 C s
296 -3.255691 11 C s 50 -2.268096 2 C dyy
52 -2.270758 2 C dzz 56 -2.262658 2 C dyy
58 -2.269204 2 C dzz 47 -2.213665 2 C dxx
Vector 432 Occ=0.000000D+00 E= 8.905709D+00
MO Center= -4.6D-01, -9.1D-01, -1.7D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 6.695538 11 C s 39 5.727377 2 C s
296 4.487116 11 C s 10 -3.452376 1 C s
304 2.648955 11 C s 35 2.617151 2 C s
308 -2.434043 11 C dxx 311 -2.436856 11 C dyy
313 -2.426199 11 C dzz 314 -2.416739 11 C dxx
Vector 433 Occ=0.000000D+00 E= 8.977191D+00
MO Center= 1.5D+00, 6.9D-01, 3.4D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.813804 7 C s 271 5.357252 10 C s
155 -4.573936 6 C s 242 -4.183728 9 C s
188 -3.532912 7 C s 304 3.469368 11 C s
180 3.339262 7 C s 151 -2.711687 6 C s
267 2.680041 10 C s 300 -2.607101 11 C s
Vector 434 Occ=0.000000D+00 E= 8.994694D+00
MO Center= 1.6D+00, 4.9D-01, 2.9D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.119667 5 C s 213 5.629882 8 C s
155 -4.422190 6 C s 217 -4.325128 8 C s
159 3.648237 6 C s 242 -3.368721 9 C s
209 3.270547 8 C s 271 -2.659987 10 C s
122 2.526332 5 C s 140 -2.362329 5 C dxx
Vector 435 Occ=0.000000D+00 E= 9.105431D+00
MO Center= 1.5D+00, 3.7D-01, 2.8D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.143040 5 C s 271 -8.150976 10 C s
242 7.001093 9 C s 155 -6.595343 6 C s
213 -6.259499 8 C s 184 6.010229 7 C s
300 2.931593 11 C s 238 2.344922 9 C s
209 -2.151511 8 C s 217 2.079961 8 C s
Vector 436 Occ=0.000000D+00 E= 1.773387D+01
MO Center= -1.2D-01, -2.4D+00, -1.6D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
354 5.825949 13 O s 325 4.988863 12 O s
358 4.322671 13 O s 329 3.921643 12 O s
217 2.907246 8 C s 366 -2.473762 13 O dxx
369 -2.476135 13 O dyy 371 -2.485322 13 O dzz
337 -2.110744 12 O dxx 340 -2.115657 12 O dyy
Vector 437 Occ=0.000000D+00 E= 1.785601D+01
MO Center= -1.5D+00, 1.6D+00, -1.0D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 7.185925 3 O s 68 6.781312 3 O s
76 -3.143622 3 O dxx 79 -3.148539 3 O dyy
81 -3.148906 3 O dzz 217 -2.723797 8 C s
82 -2.694825 3 O dxx 85 -2.648546 3 O dyy
87 -2.645655 3 O dzz 72 -2.425370 3 O s
Vector 438 Occ=0.000000D+00 E= 1.798271D+01
MO Center= 9.6D-02, -2.3D+00, -2.0D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 6.093611 12 O s 325 5.412986 12 O s
358 -4.884949 13 O s 354 -4.358218 13 O s
126 2.866266 5 C s 337 -2.419875 12 O dxx
340 -2.428227 12 O dyy 342 -2.424799 12 O dzz
97 2.396223 4 O s 93 2.209356 4 O s
Vector 439 Occ=0.000000D+00 E= 1.801766D+01
MO Center= -1.1D+00, 6.9D-02, 3.2D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.554883 4 O s 93 6.745931 4 O s
108 -3.082177 4 O dyy 105 -3.059571 4 O dxx
110 -3.073603 4 O dzz 111 -2.886619 4 O dxx
116 -2.796587 4 O dzz 114 -2.781068 4 O dyy
127 2.378743 5 C px 68 -2.337558 3 O s
Vector 440 Occ=0.000000D+00 E= 3.482791D+01
MO Center= 1.8D+00, 6.3D-01, 3.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.070985 5 C s 242 3.275985 9 C s
14 3.242989 1 C s 209 3.228929 8 C s
184 3.163855 7 C s 151 2.860261 6 C s
238 2.711542 9 C s 180 2.691370 7 C s
43 -2.547032 2 C s 205 -2.155486 8 C s
Vector 441 Occ=0.000000D+00 E= 3.535156D+01
MO Center= -3.1D+00, 8.0D-01, -1.6D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.640272 1 C s 6 5.630976 1 C s
14 4.430301 1 C s 43 -4.209748 2 C s
2 -4.152480 1 C s 39 3.959840 2 C s
18 -2.541920 1 C dxx 21 -2.530736 1 C dyy
23 -2.529109 1 C dzz 24 -2.485538 1 C dxx
Vector 442 Occ=0.000000D+00 E= 3.582736D+01
MO Center= 1.5D+00, 8.7D-02, 2.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 7.042247 11 C s 184 -5.766535 7 C s
242 4.306514 9 C s 271 -4.259843 10 C s
180 -3.980763 7 C s 176 3.106802 7 C s
296 2.827557 11 C s 292 -2.716089 11 C s
43 2.694806 2 C s 14 -2.550455 1 C s
Vector 443 Occ=0.000000D+00 E= 3.588773D+01
MO Center= -2.0D+00, 1.0D+00, -3.1D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.624319 2 C s 10 -5.916796 1 C s
35 4.231537 2 C s 31 -4.173191 2 C s
53 -3.370793 2 C dxx 56 -3.307441 2 C dyy
58 -3.245312 2 C dzz 50 -2.564999 2 C dyy
52 -2.568565 2 C dzz 47 -2.531350 2 C dxx
Vector 444 Occ=0.000000D+00 E= 3.596684D+01
MO Center= 1.7D+00, 9.7D-01, 3.8D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.148181 6 C s 213 -5.366006 8 C s
217 4.753036 8 C s 242 4.533694 9 C s
151 3.605620 6 C s 209 -3.254772 8 C s
147 -3.132353 6 C s 160 -2.788662 6 C px
172 -2.723595 6 C dyy 205 2.680300 8 C s
Vector 445 Occ=0.000000D+00 E= 3.614847D+01
MO Center= 1.3D+00, -4.7D-01, 1.1D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.752815 8 C s 304 -5.351158 11 C s
188 4.821303 7 C s 184 -4.106917 7 C s
267 -3.970954 10 C s 271 -3.903243 10 C s
300 -3.701088 11 C s 296 -3.538930 11 C s
209 3.164013 8 C s 159 3.035170 6 C s
Vector 446 Occ=0.000000D+00 E= 3.630588D+01
MO Center= 1.2D+00, -4.9D-01, 1.2D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 5.020897 10 C s 300 -4.662660 11 C s
238 4.515474 9 C s 126 -4.167269 5 C s
151 -3.419142 6 C s 234 -2.796814 9 C s
285 -2.382309 10 C dxx 127 -2.302100 5 C px
292 2.289362 11 C s 217 2.252211 8 C s
Vector 447 Occ=0.000000D+00 E= 3.639497D+01
MO Center= 7.2D-01, 2.6D-01, 2.7D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.885783 5 C s 122 3.715542 5 C s
242 -3.265456 9 C s 267 3.189106 10 C s
118 -3.089073 5 C s 180 -3.102765 7 C s
140 -3.000156 5 C dxx 217 -2.779789 8 C s
184 -2.604575 7 C s 300 -2.588527 11 C s
Vector 448 Occ=0.000000D+00 E= 3.686553D+01
MO Center= 9.4D-01, 4.0D-01, 3.0D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.002292 5 C s 271 -5.752476 10 C s
155 -4.447496 6 C s 122 4.083418 5 C s
242 3.934081 9 C s 300 3.634416 11 C s
118 -3.063026 5 C s 151 -2.978099 6 C s
209 -2.978351 8 C s 238 2.964091 9 C s
Vector 449 Occ=0.000000D+00 E= 6.723085D+01
MO Center= 1.2D-01, -2.4D+00, -2.9D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 4.689633 12 O s 325 3.918866 12 O s
354 3.375544 13 O s 358 3.270345 13 O s
321 -3.192101 12 O s 217 2.868086 8 C s
350 -2.696100 13 O s 159 -2.088893 6 C s
320 1.997945 12 O s 343 -1.828501 12 O dxx
Vector 450 Occ=0.000000D+00 E= 6.768247D+01
MO Center= -1.5D+00, 1.5D+00, -1.1D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.228583 3 O s 64 4.979535 3 O s
60 -4.199632 3 O s 217 -2.683882 8 C s
59 2.612141 3 O s 82 -2.518460 3 O dxx
85 -2.482262 3 O dyy 87 -2.482101 3 O dzz
72 -2.458239 3 O s 76 -2.286807 3 O dxx
Vector 451 Occ=0.000000D+00 E= 6.811046D+01
MO Center= -4.9D-02, -2.6D+00, -1.4D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 -6.053600 13 O s 329 5.912228 12 O s
354 -3.813123 13 O s 325 3.331233 12 O s
350 3.285464 13 O s 321 -2.913602 12 O s
126 2.713662 5 C s 272 2.302510 10 C px
377 2.063941 13 O dzz 349 -2.032528 13 O s
Vector 452 Occ=0.000000D+00 E= 6.898080D+01
MO Center= -1.2D+00, 3.4D-01, 4.7D-01, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.802996 4 O s 93 5.083890 4 O s
89 -4.476687 4 O s 127 3.171088 5 C px
217 -3.142517 8 C s 111 -3.052196 4 O dxx
116 -2.950870 4 O dzz 114 -2.921715 4 O dyy
88 2.742742 4 O s 108 -2.496298 4 O dyy
center of mass
--------------
x = 0.03136660 y = -0.04811785 z = -0.00603285
moments of inertia (a.u.)
------------------
1823.038564446265 270.758556054148 -217.499149019885
270.758556054148 2323.449985506839 -35.641126719100
-217.499149019885 -35.641126719100 3829.899303876786
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -47.000000 -47.000000 94.000000
1 1 0 0 -0.657725 -0.247147 -0.247147 -0.163431
1 0 1 0 1.575919 0.520990 0.520990 0.533940
1 0 0 1 0.847859 -0.090016 -0.090016 1.027892
2 2 0 0 -42.577222 -630.432990 -630.432990 1218.288758
2 1 1 0 3.132540 68.987557 68.987557 -134.842574
2 1 0 1 -0.351325 -57.347010 -57.347010 114.342695
2 0 2 0 -65.514524 -468.426110 -468.426110 871.337696
2 0 1 1 1.788927 -11.042052 -11.042052 23.873031
2 0 0 2 -58.082987 -71.145191 -71.145191 84.207395
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 21
No. of electrons : 94
Alpha electrons : 47
Beta electrons : 47
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: 457
number of shells: 191
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-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.
--- ---------- --------- --------- ---------
C 0.70 49 20.0 434
O 0.60 49 18.0 434
H 0.35 45 21.0 434
Grid pruning is: on
Number of quadrature shells: 997
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=pbe0 formula=C9H8O4 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -6.546500 1.433420 -0.283643 -0.000071 -0.000090 0.000032
2 C -3.834052 2.064150 -0.738654 -0.000041 0.000012 -0.000130
3 O -3.015665 3.531963 -2.232619 0.000013 0.000018 0.000056
4 O -2.319481 0.655067 0.855400 0.000057 0.000026 0.000096
5 C 0.298363 0.880971 0.668856 0.000027 -0.000030 -0.000027
6 C 1.422538 3.207766 1.064352 -0.000018 -0.000038 0.000010
7 C 4.029080 3.406955 0.983009 0.000010 -0.000031 -0.000003
8 C 5.500304 1.286448 0.509671 -0.000020 0.000022 -0.000002
9 C 4.351416 -1.025913 0.127541 -0.000076 -0.000040 0.000009
10 C 1.730032 -1.282868 0.205839 -0.000005 0.000030 0.000017
11 C 0.717667 -3.901769 -0.208071 -0.000051 0.000028 0.000017
12 O 2.047647 -5.599257 -0.904456 0.000030 -0.000021 -0.000037
13 O -1.735126 -4.302551 0.266352 0.000029 -0.000006 0.000006
14 H -6.991616 1.581604 1.721888 0.000027 0.000041 -0.000006
15 H -6.908752 -0.513545 -0.862830 0.000030 0.000010 -0.000024
16 H -7.728484 2.703209 -1.378900 0.000002 0.000014 -0.000009
17 H 0.254416 4.845980 1.413287 0.000004 0.000015 -0.000013
18 H 4.908497 5.228635 1.289708 0.000010 0.000010 0.000005
19 H 7.538625 1.438955 0.444857 0.000014 -0.000005 0.000013
20 H 5.443545 -2.713676 -0.244792 0.000035 0.000022 -0.000007
21 H -2.511756 -2.733974 0.793853 -0.000005 0.000012 -0.000002
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.06 | 104.06 |
----------------------------------------
| WALL | 0.06 | 104.23 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 10 -648.17880864 -4.5D-07 0.00007 0.00001 0.00176 0.00605 7187.8
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 1.49320 0.00002
2 Stretch 1 14 1.08993 -0.00001
3 Stretch 1 15 1.09187 -0.00001
4 Stretch 1 16 1.08566 0.00001
5 Stretch 2 3 1.18990 -0.00002
6 Stretch 2 4 1.38200 0.00007
7 Stretch 4 5 1.39395 -0.00001
8 Stretch 5 6 1.38339 -0.00002
9 Stretch 5 10 1.39469 -0.00003
10 Stretch 6 7 1.38401 0.00000
11 Stretch 6 17 1.08061 0.00001
12 Stretch 7 8 1.38853 -0.00003
13 Stretch 7 18 1.08268 0.00001
14 Stretch 8 9 1.38124 -0.00000
15 Stretch 8 19 1.08219 0.00001
16 Stretch 9 10 1.39444 -0.00003
17 Stretch 9 20 1.08190 0.00000
18 Stretch 10 11 1.50186 -0.00001
19 Stretch 11 12 1.19918 0.00004
20 Stretch 11 13 1.33892 -0.00002
21 Stretch 13 21 0.96737 0.00001
22 Bend 1 2 3 127.07822 0.00002
23 Bend 1 2 4 109.78252 -0.00002
24 Bend 2 1 14 110.40610 -0.00002
25 Bend 2 1 15 109.53727 -0.00002
26 Bend 2 1 16 109.23133 -0.00000
27 Bend 2 4 5 119.13354 0.00001
28 Bend 3 2 4 123.13828 -0.00001
29 Bend 4 5 6 119.53603 0.00001
30 Bend 4 5 10 118.80768 -0.00002
31 Bend 5 6 7 119.44882 -0.00001
32 Bend 5 6 17 119.59699 0.00001
33 Bend 5 10 9 117.74522 0.00001
34 Bend 5 10 11 126.11842 -0.00000
35 Bend 6 5 10 121.58274 0.00001
36 Bend 6 7 8 120.18899 -0.00001
37 Bend 6 7 18 119.44070 0.00001
38 Bend 7 6 17 120.95127 -0.00000
39 Bend 7 8 9 119.70590 -0.00000
40 Bend 7 8 19 120.28483 0.00000
41 Bend 8 7 18 120.37029 0.00000
42 Bend 8 9 10 121.32568 -0.00000
43 Bend 8 9 20 121.52489 -0.00002
44 Bend 9 8 19 120.00904 -0.00000
45 Bend 9 10 11 116.13537 -0.00000
46 Bend 10 9 20 117.14944 0.00002
47 Bend 10 11 12 121.78187 -0.00001
48 Bend 10 11 13 117.68508 -0.00000
49 Bend 11 13 21 109.27059 -0.00000
50 Bend 12 11 13 120.52490 0.00001
51 Bend 14 1 15 107.65423 0.00003
52 Bend 14 1 16 110.53549 0.00001
53 Bend 15 1 16 109.45192 0.00001
54 Torsion 1 2 4 5 177.44114 -0.00003
55 Torsion 2 4 5 6 60.12953 0.00001
56 Torsion 2 4 5 10 -122.93904 0.00001
57 Torsion 3 2 1 14 -128.78725 0.00001
58 Torsion 3 2 1 15 112.83011 0.00000
59 Torsion 3 2 1 16 -7.03995 0.00000
60 Torsion 3 2 4 5 -2.21987 -0.00003
61 Torsion 4 2 1 14 51.56854 0.00001
62 Torsion 4 2 1 15 -66.81410 -0.00000
63 Torsion 4 2 1 16 173.31584 -0.00000
64 Torsion 4 5 6 7 177.30571 0.00000
65 Torsion 4 5 6 17 -3.30999 -0.00000
66 Torsion 4 5 10 9 -177.49275 -0.00000
67 Torsion 4 5 10 11 2.12881 0.00000
68 Torsion 5 6 7 8 -0.04030 0.00000
69 Torsion 5 6 7 18 179.90620 0.00000
70 Torsion 5 10 9 8 0.38478 0.00000
71 Torsion 5 10 9 20 -179.61749 0.00000
72 Torsion 5 10 11 12 170.53849 -0.00001
73 Torsion 5 10 11 13 -10.49513 -0.00001
74 Torsion 6 5 10 9 -0.62680 0.00000
75 Torsion 6 5 10 11 178.99475 0.00001
76 Torsion 6 7 8 9 -0.19439 0.00000
77 Torsion 6 7 8 19 179.98156 0.00000
78 Torsion 7 6 5 10 0.46211 -0.00000
79 Torsion 7 8 9 10 0.01600 -0.00000
80 Torsion 7 8 9 20 -179.98164 -0.00000
81 Torsion 8 7 6 17 -179.41604 0.00000
82 Torsion 8 9 10 11 -179.27470 -0.00000
83 Torsion 9 8 7 18 179.85960 0.00000
84 Torsion 9 10 11 12 -9.83460 -0.00001
85 Torsion 9 10 11 13 169.13178 -0.00001
86 Torsion 10 5 6 17 179.84641 -0.00001
87 Torsion 10 9 8 19 179.84054 -0.00000
88 Torsion 10 11 13 21 1.38477 0.00000
89 Torsion 11 10 9 20 0.72304 -0.00000
90 Torsion 12 11 13 21 -179.63523 0.00000
91 Torsion 17 6 7 18 0.53046 0.00000
92 Torsion 18 7 8 19 0.03556 0.00000
93 Torsion 19 8 9 20 -0.15710 -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=pbe0 formula=C9H8O4 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 : 21
No. of electrons : 94
Alpha electrons : 47
Beta electrons : 47
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: 457
number of shells: 191
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-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.
--- ---------- --------- --------- ---------
C 0.70 49 20.0 434
O 0.60 49 18.0 434
H 0.35 45 21.0 434
Grid pruning is: on
Number of quadrature shells: 997
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 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.62645E-07
Largest S eigenvalue : 7.80075E-06
!! The overlap matrix has 5 vectors deemed linearly dependent with
eigenvalues:
4.63D-07 1.32D-06 3.50D-06 5.64D-06 7.80D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe0 formula=C9H8O4 charge=0 mult=1
Time after variat. SCF: 7194.6
Time prior to 1st pass: 7194.7
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.08 62083302
Stack Space remaining (MW): 62.26 62256188
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -648.1788022435 -1.43D+03 2.03D-05 3.72D-05 7253.8
d= 0,ls=0.0,diis 2 -648.1788088933 -6.65D-06 2.84D-06 7.22D-07 7312.9
d= 0,ls=0.0,diis 3 -648.1788089670 -7.37D-08 1.36D-06 6.53D-07 7373.0
Total DFT energy = -648.178808967009
One electron energy = -2430.604828537804
Coulomb energy = 1088.092904224781
Exchange-Corr. energy = -85.539946501502
Nuclear repulsion energy = 779.873061847515
Numeric. integr. density = 93.999994574735
Total iterative time = 178.3s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.930200D+01
MO Center= -1.2D+00, 3.5D-01, 4.5D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.552835 4 O s 89 0.464187 4 O s
97 0.040648 4 O s
Vector 2 Occ=2.000000D+00 E=-1.925374D+01
MO Center= -9.2D-01, -2.3D+00, 1.4D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
349 0.552776 13 O s 350 0.464451 13 O s
358 0.031784 13 O s
Vector 3 Occ=2.000000D+00 E=-1.923251D+01
MO Center= -1.6D+00, 1.9D+00, -1.2D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.552749 3 O s 60 0.464518 3 O s
68 0.034355 3 O s
Vector 4 Occ=2.000000D+00 E=-1.919321D+01
MO Center= 1.1D+00, -3.0D+00, -4.8D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
320 0.552751 12 O s 321 0.464529 12 O s
329 0.034691 12 O s
Vector 5 Occ=2.000000D+00 E=-1.039242D+01
MO Center= -2.0D+00, 1.1D+00, -3.9D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565175 2 C s 31 0.455138 2 C s
39 0.078452 2 C s
Vector 6 Occ=2.000000D+00 E=-1.036347D+01
MO Center= 3.8D-01, -2.1D+00, -1.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
291 0.565209 11 C s 292 0.455025 11 C s
300 0.054856 11 C s 296 0.026046 11 C s
Vector 7 Occ=2.000000D+00 E=-1.032515D+01
MO Center= 1.6D-01, 4.7D-01, 3.5D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.565221 5 C s 118 0.454649 5 C s
126 0.047082 5 C s 122 0.029985 5 C s
Vector 8 Occ=2.000000D+00 E=-1.026775D+01
MO Center= 9.2D-01, -6.8D-01, 1.1D-01, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 0.565025 10 C s 263 0.454574 10 C s
271 0.036920 10 C s 267 0.032202 10 C s
Vector 9 Occ=2.000000D+00 E=-1.026014D+01
MO Center= -3.5D+00, 7.6D-01, -1.5D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565091 1 C s 2 0.455008 1 C s
10 0.055578 1 C s 14 0.031691 1 C s
6 0.027889 1 C s 43 -0.027529 2 C s
Vector 10 Occ=2.000000D+00 E=-1.025741D+01
MO Center= 2.1D+00, 1.8D+00, 5.2D-01, r^2= 8.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.556419 7 C s 176 0.447899 7 C s
146 0.096153 6 C s 147 0.077433 6 C s
184 0.041144 7 C s 180 0.031064 7 C s
Vector 11 Occ=2.000000D+00 E=-1.025545D+01
MO Center= 7.9D-01, 1.7D+00, 5.6D-01, r^2= 8.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.556838 6 C s 147 0.448107 6 C s
175 -0.096133 7 C s 176 -0.077336 7 C s
151 0.034007 6 C s 155 0.033459 6 C s
Vector 12 Occ=2.000000D+00 E=-1.025214D+01
MO Center= 2.3D+00, -5.3D-01, 7.0D-02, r^2= 5.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 0.561512 9 C s 234 0.451893 9 C s
204 0.062384 8 C s 205 0.050280 8 C s
238 0.033223 9 C s 242 0.031462 9 C s
Vector 13 Occ=2.000000D+00 E=-1.024909D+01
MO Center= 2.9D+00, 6.7D-01, 2.7D-01, r^2= 5.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 0.561207 8 C s 205 0.451708 8 C s
233 -0.062603 9 C s 234 -0.050312 9 C s
213 0.039452 8 C s 209 0.032703 8 C s
Vector 14 Occ=2.000000D+00 E=-1.182977D+00
MO Center= -1.3D+00, 7.2D-01, -3.5D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.418250 4 O s 97 0.255162 4 O s
64 0.230488 3 O s 35 0.196994 2 C s
68 0.147551 3 O s 89 -0.139997 4 O s
122 0.093155 5 C s 88 -0.090666 4 O s
31 -0.086170 2 C s 39 0.085179 2 C s
Vector 15 Occ=2.000000D+00 E=-1.141419D+00
MO Center= -2.7D-01, -2.1D+00, -5.0D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
354 0.407455 13 O s 325 0.242133 12 O s
358 0.241885 13 O s 296 0.221856 11 C s
350 -0.136669 13 O s 329 0.128207 12 O s
292 -0.095553 11 C s 349 -0.088612 13 O s
321 -0.082269 12 O s 64 -0.081394 3 O s
Vector 16 Occ=2.000000D+00 E=-1.098017D+00
MO Center= -1.5D+00, 1.2D+00, -5.5D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.415956 3 O s 93 -0.298226 4 O s
68 0.248426 3 O s 97 -0.197626 4 O s
60 -0.142027 3 O s 35 0.125861 2 C s
89 0.099528 4 O s 38 -0.092379 2 C pz
59 -0.092233 3 O s 37 0.088496 2 C py
Vector 17 Occ=2.000000D+00 E=-1.055839D+00
MO Center= 3.2D-01, -2.5D+00, -1.9D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 0.409017 12 O s 354 -0.315214 13 O s
329 0.281890 12 O s 358 -0.193777 13 O s
321 -0.140439 12 O s 297 0.112352 11 C px
350 0.105490 13 O s 296 0.098488 11 C s
320 -0.091114 12 O s 293 0.089672 11 C px
Vector 18 Occ=2.000000D+00 E=-9.176255D-01
MO Center= 1.3D+00, 4.9D-01, 2.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.215025 10 C s 122 0.213525 5 C s
238 0.200349 9 C s 151 0.196641 6 C s
180 0.197333 7 C s 209 0.182867 8 C s
93 -0.080423 4 O s 263 -0.080436 10 C s
271 0.078323 10 C s 118 -0.077502 5 C s
Vector 19 Occ=2.000000D+00 E=-8.321109D-01
MO Center= -9.7D-01, 7.0D-01, 7.7D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.271244 1 C s 35 0.201400 2 C s
209 0.180796 8 C s 122 -0.167096 5 C s
180 0.149259 7 C s 94 -0.126330 4 O px
68 -0.106979 3 O s 64 -0.104303 3 O s
238 0.104638 9 C s 2 -0.098607 1 C s
Vector 20 Occ=2.000000D+00 E=-8.127722D-01
MO Center= 1.1D+00, 3.5D-01, 2.6D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.278524 10 C s 151 -0.246097 6 C s
180 -0.223678 7 C s 238 0.200356 9 C s
263 -0.102162 10 C s 124 -0.089031 5 C py
147 0.088765 6 C s 6 0.086924 1 C s
296 0.085693 11 C s 176 0.084781 7 C s
Vector 21 Occ=2.000000D+00 E=-7.857320D-01
MO Center= -2.7D-01, 6.7D-01, 1.1D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.267844 1 C s 209 -0.233372 8 C s
122 0.191397 5 C s 151 0.173303 6 C s
238 -0.157638 9 C s 93 -0.111528 4 O s
2 -0.099279 1 C s 36 -0.090846 2 C px
205 0.085588 8 C s 10 0.080346 1 C s
Vector 22 Occ=2.000000D+00 E=-6.975556D-01
MO Center= -3.7D-01, 3.7D-01, 1.7D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.188324 4 O px 209 0.184390 8 C s
6 0.157791 1 C s 98 0.146031 4 O px
35 -0.143135 2 C s 90 0.125532 4 O px
296 -0.125381 11 C s 151 -0.123391 6 C s
267 -0.118643 10 C s 122 0.116003 5 C s
Vector 23 Occ=2.000000D+00 E=-6.807334D-01
MO Center= 1.2D+00, 2.4D-01, 2.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.241134 7 C s 238 -0.218672 9 C s
296 0.185604 11 C s 151 -0.152599 6 C s
124 -0.118332 5 C py 211 0.113278 8 C py
267 0.109582 10 C s 354 -0.105103 13 O s
268 -0.097202 10 C px 419 0.089050 18 H s
Vector 24 Occ=2.000000D+00 E=-6.450012D-01
MO Center= -3.4D-01, -1.5D+00, 1.5D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
355 0.246861 13 O px 296 0.207422 11 C s
351 0.165320 13 O px 359 0.158584 13 O px
449 -0.155653 21 H s 297 -0.131272 11 C px
325 -0.130475 12 O s 448 -0.127060 21 H s
356 -0.115649 13 O py 329 -0.109178 12 O s
Vector 25 Occ=2.000000D+00 E=-6.245770D-01
MO Center= 5.9D-01, 2.7D-01, 2.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.175239 5 C s 238 -0.150393 9 C s
269 0.146673 10 C py 35 0.142659 2 C s
123 0.127734 5 C px 151 -0.122287 6 C s
439 -0.103602 20 H s 265 0.100015 10 C py
242 -0.097829 9 C s 409 -0.097434 17 H s
Vector 26 Occ=2.000000D+00 E=-5.734341D-01
MO Center= 9.3D-01, -6.8D-02, 1.6D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.151049 8 C s 429 0.124260 19 H s
298 0.122397 11 C py 238 -0.121175 9 C s
93 -0.115505 4 O s 152 -0.115733 6 C px
356 0.108737 13 O py 296 0.106666 11 C s
180 -0.105661 7 C s 269 -0.106111 10 C py
Vector 27 Occ=2.000000D+00 E=-5.452511D-01
MO Center= -1.9D+00, 9.8D-01, -3.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.225263 2 C s 68 -0.167093 3 O s
36 -0.163348 2 C px 65 -0.160857 3 O px
7 0.151197 1 C px 64 -0.143142 3 O s
14 -0.142199 1 C s 69 -0.121668 3 O px
44 -0.113250 2 C px 61 -0.110743 3 O px
Vector 28 Occ=2.000000D+00 E=-5.429330D-01
MO Center= -3.6D-01, 8.1D-01, -1.1D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.187118 3 O s 68 0.164296 3 O s
94 -0.139232 4 O px 35 -0.131329 2 C s
95 -0.128287 4 O py 67 -0.124296 3 O pz
99 -0.121268 4 O py 98 -0.114943 4 O px
66 0.110137 3 O py 97 0.108887 4 O s
Vector 29 Occ=2.000000D+00 E=-5.364655D-01
MO Center= -7.8D-01, 6.1D-01, 5.0D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.200749 4 O pz 100 0.184165 4 O pz
92 0.135266 4 O pz 37 0.115668 2 C py
14 -0.111169 1 C s 304 0.110736 11 C s
66 0.100660 3 O py 38 0.095906 2 C pz
272 0.093077 10 C px 131 -0.090145 5 C px
Vector 30 Occ=2.000000D+00 E=-5.117421D-01
MO Center= 9.7D-01, 7.6D-01, 1.6D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.161149 7 C py 210 0.143046 8 C px
419 0.130580 18 H s 296 -0.121246 11 C s
178 0.110977 7 C py 429 0.103079 19 H s
124 -0.100222 5 C py 269 0.100692 10 C py
206 0.099418 8 C px 66 0.094842 3 O py
Vector 31 Occ=2.000000D+00 E=-4.974925D-01
MO Center= -7.0D-01, 6.7D-01, -1.3D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.161144 3 O pz 37 0.131093 2 C py
71 0.118008 3 O pz 63 0.110035 3 O pz
181 -0.110564 7 C px 379 0.104073 14 H s
211 -0.102483 8 C py 68 -0.100531 3 O s
240 0.099804 9 C py 9 0.097557 1 C pz
Vector 32 Occ=2.000000D+00 E=-4.763575D-01
MO Center= 1.8D-02, -1.7D+00, -1.2D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
299 0.223727 11 C pz 357 0.192058 13 O pz
361 0.163455 13 O pz 295 0.144219 11 C pz
353 0.127919 13 O pz 328 0.125789 12 O pz
303 0.114661 11 C pz 327 -0.113653 12 O py
332 0.108097 12 O pz 270 0.099988 10 C pz
Vector 33 Occ=2.000000D+00 E=-4.719845D-01
MO Center= 9.2D-01, -1.5D-01, 1.2D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.155538 6 C py 409 0.138455 17 H s
439 -0.138536 20 H s 240 0.122326 9 C py
239 -0.113029 9 C px 408 0.107861 17 H s
149 0.106994 6 C py 267 0.104373 10 C s
438 -0.104114 20 H s 122 -0.100955 5 C s
Vector 34 Occ=2.000000D+00 E=-4.644092D-01
MO Center= 6.3D-01, -1.4D+00, -1.3D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 0.213772 12 O s 325 0.188712 12 O s
327 -0.185798 12 O py 297 -0.134249 11 C px
323 -0.130925 12 O py 331 -0.127133 12 O py
326 0.121642 12 O px 298 0.113035 11 C py
328 -0.112391 12 O pz 239 -0.099466 9 C px
Vector 35 Occ=2.000000D+00 E=-4.570921D-01
MO Center= -2.1D+00, 4.6D-01, -3.0D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.178095 1 C py 399 0.148704 16 H s
96 -0.137756 4 O pz 68 0.134089 3 O s
66 0.128675 3 O py 389 -0.125501 15 H s
4 0.123247 1 C py 67 -0.118957 3 O pz
14 0.114981 1 C s 100 -0.115405 4 O pz
Vector 36 Occ=2.000000D+00 E=-4.482611D-01
MO Center= -1.7D+00, 7.6D-01, -5.5D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
399 0.184271 16 H s 7 -0.164147 1 C px
94 -0.140874 4 O px 9 -0.139145 1 C pz
398 0.128042 16 H s 98 -0.126874 4 O px
210 0.118208 8 C px 123 0.117116 5 C px
3 -0.112122 1 C px 93 0.108193 4 O s
Vector 37 Occ=2.000000D+00 E=-4.342132D-01
MO Center= -1.4D+00, 5.8D-01, 8.0D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.183645 4 O py 99 0.180467 4 O py
128 -0.158112 5 C py 379 -0.152401 14 H s
9 -0.148585 1 C pz 389 0.148580 15 H s
91 0.124598 4 O py 8 -0.123467 1 C py
66 0.110110 3 O py 211 -0.107718 8 C py
Vector 38 Occ=2.000000D+00 E=-4.286278D-01
MO Center= 6.4D-01, -4.3D-01, 2.1D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
356 0.221488 13 O py 358 -0.163959 13 O s
360 0.164575 13 O py 352 0.151223 13 O py
354 -0.137954 13 O s 181 0.130416 7 C px
419 0.123881 18 H s 152 -0.120904 6 C px
449 0.120331 21 H s 182 0.110471 7 C py
Vector 39 Occ=2.000000D+00 E=-4.083695D-01
MO Center= 1.1D-01, 6.3D-01, -7.1D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.153535 3 O pz 183 -0.123326 7 C pz
71 0.120462 3 O pz 125 -0.118139 5 C pz
66 0.115015 3 O py 154 -0.114425 6 C pz
241 -0.112247 9 C pz 70 0.104227 3 O py
63 0.103440 3 O pz 37 0.099780 2 C py
Vector 40 Occ=2.000000D+00 E=-3.975731D-01
MO Center= 1.3D+00, 5.5D-01, 1.6D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.143322 7 C py 240 0.131312 9 C py
212 -0.116161 8 C pz 439 -0.115947 20 H s
211 -0.103342 8 C py 186 0.097970 7 C py
178 0.096814 7 C py 124 0.090102 5 C py
244 0.089030 9 C py 438 -0.088883 20 H s
Vector 41 Occ=2.000000D+00 E=-3.881398D-01
MO Center= 8.9D-01, -3.6D-02, 1.5D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
356 0.161908 13 O py 268 0.146196 10 C px
210 0.142751 8 C px 239 -0.141575 9 C px
360 0.126717 13 O py 429 0.121299 19 H s
352 0.110050 13 O py 96 -0.109005 4 O pz
152 0.108942 6 C px 181 -0.107659 7 C px
Vector 42 Occ=2.000000D+00 E=-3.634625D-01
MO Center= -1.2D-01, 2.6D-01, -2.2D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 0.223979 5 C py 95 -0.198399 4 O py
99 -0.197578 4 O py 96 -0.135934 4 O pz
100 -0.136372 4 O pz 91 -0.134584 4 O py
66 0.130433 3 O py 67 0.126906 3 O pz
356 -0.126307 13 O py 70 0.115885 3 O py
Vector 43 Occ=2.000000D+00 E=-3.393231D-01
MO Center= 6.8D-02, -2.2D+00, -9.1D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
357 0.305945 13 O pz 361 0.280442 13 O pz
328 -0.261265 12 O pz 332 -0.220912 12 O pz
353 0.203996 13 O pz 324 -0.173925 12 O pz
299 -0.079246 11 C pz 355 0.075944 13 O px
101 -0.073871 4 O s 356 -0.072241 13 O py
Vector 44 Occ=2.000000D+00 E=-3.297961D-01
MO Center= -1.6D+00, 1.4D+00, -7.6D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.358672 3 O px 69 0.322050 3 O px
61 0.242940 3 O px 14 0.215942 1 C s
43 -0.164536 2 C s 44 0.144044 2 C px
95 -0.127265 4 O py 99 -0.117257 4 O py
67 0.113730 3 O pz 71 0.105438 3 O pz
Vector 45 Occ=2.000000D+00 E=-3.004488D-01
MO Center= 8.9D-01, -2.3D+00, -2.8D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
326 0.290659 12 O px 330 0.258983 12 O px
327 0.241785 12 O py 331 0.220925 12 O py
322 0.197797 12 O px 323 0.163680 12 O py
304 -0.124768 11 C s 355 0.125036 13 O px
269 0.122171 10 C py 300 -0.110893 11 C s
Vector 46 Occ=2.000000D+00 E=-2.908618D-01
MO Center= 1.3D+00, -3.6D-02, 1.5D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
270 0.223039 10 C pz 183 -0.198845 7 C pz
274 0.172687 10 C pz 187 -0.161802 7 C pz
154 -0.143579 6 C pz 241 0.144259 9 C pz
266 0.139150 10 C pz 328 -0.130450 12 O pz
179 -0.125343 7 C pz 327 0.117289 12 O py
Vector 47 Occ=2.000000D+00 E=-2.856055D-01
MO Center= 1.3D+00, 5.6D-01, 3.0D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.221505 5 C pz 212 -0.219072 8 C pz
129 0.189352 5 C pz 216 -0.181656 8 C pz
154 0.169910 6 C pz 241 -0.163216 9 C pz
121 0.138550 5 C pz 158 0.138752 6 C pz
208 -0.138098 8 C pz 245 -0.128416 9 C pz
Vector 48 Occ=0.000000D+00 E=-6.088552D-02
MO Center= 1.1D+00, -2.4D-01, 1.4D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 0.450524 10 C pz 133 -0.341666 5 C pz
187 0.270221 7 C pz 191 0.261045 7 C pz
274 0.243932 10 C pz 131 -0.233528 5 C px
249 -0.225338 9 C pz 43 -0.222486 2 C s
303 0.210413 11 C pz 129 -0.201752 5 C pz
Vector 49 Occ=0.000000D+00 E=-3.555005D-02
MO Center= 2.8D-01, 8.1D-01, 6.3D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -0.675166 2 C s 14 0.626693 1 C s
162 0.456862 6 C pz 131 -0.354042 5 C px
133 -0.354363 5 C pz 217 -0.344130 8 C s
160 0.330416 6 C px 188 -0.312210 7 C s
41 0.280862 2 C py 249 0.280460 9 C pz
Vector 50 Occ=0.000000D+00 E=-1.630426D-02
MO Center= -9.5D-01, 9.4D-01, 5.6D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.105648 1 C s 381 -0.745812 14 H s
411 -0.721396 17 H s 217 0.530809 8 C s
131 0.498606 5 C px 44 0.410013 2 C px
160 -0.406325 6 C px 161 0.342725 6 C py
42 0.322182 2 C pz 220 0.318203 8 C pz
Vector 51 Occ=0.000000D+00 E=-1.078920D-02
MO Center= -2.8D+00, 7.6D-01, 3.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.637441 1 C s 217 1.265624 8 C s
43 -1.233519 2 C s 381 -1.199595 14 H s
411 -1.129936 17 H s 391 -1.056356 15 H s
160 -0.915648 6 C px 401 -0.634168 16 H s
246 0.562362 9 C s 190 0.506076 7 C py
Vector 52 Occ=0.000000D+00 E= 1.385424D-03
MO Center= 2.3D+00, 2.1D+00, 5.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.072851 1 C s 43 -2.470945 2 C s
421 2.449953 18 H s 217 -2.247409 8 C s
190 -1.800072 7 C py 431 1.805546 19 H s
131 -1.495361 5 C px 188 -1.192387 7 C s
160 1.048221 6 C px 411 0.961390 17 H s
Vector 53 Occ=0.000000D+00 E= 1.725634D-02
MO Center= 1.4D+00, 9.8D-01, 5.1D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
411 3.439577 17 H s 217 2.827578 8 C s
431 -2.683780 19 H s 161 -2.253831 6 C py
159 -2.220955 6 C s 218 1.923354 8 C px
441 -1.899934 20 H s 189 -1.845569 7 C px
248 -1.656727 9 C py 421 1.114592 18 H s
Vector 54 Occ=0.000000D+00 E= 2.555119D-02
MO Center= -2.3D+00, 7.0D-01, 3.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.136765 1 C s 43 -4.376364 2 C s
401 -2.766892 16 H s 451 1.890948 21 H s
411 1.843745 17 H s 131 -1.757176 5 C px
160 1.590506 6 C px 248 1.360589 9 C py
161 -1.255253 6 C py 431 -1.259040 19 H s
Vector 55 Occ=0.000000D+00 E= 3.256190D-02
MO Center= -1.9D+00, 4.6D-01, 1.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.877515 1 C s 43 -4.878216 2 C s
381 -3.154014 14 H s 44 2.419041 2 C px
431 -2.089023 19 H s 411 1.832595 17 H s
15 1.822013 1 C px 160 1.720644 6 C px
218 1.661931 8 C px 391 1.593094 15 H s
Vector 56 Occ=0.000000D+00 E= 3.361888D-02
MO Center= 2.5D-01, 8.4D-01, 2.1D-01, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
421 -4.387511 18 H s 14 4.222902 1 C s
43 -3.435408 2 C s 190 3.370483 7 C py
411 2.827792 17 H s 441 2.822358 20 H s
161 -2.212282 6 C py 248 2.211408 9 C py
401 1.527185 16 H s 277 -1.514739 10 C py
Vector 57 Occ=0.000000D+00 E= 4.362398D-02
MO Center= 4.8D-01, -5.4D-01, 1.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 1.594006 15 H s 401 -1.293679 16 H s
14 -1.196314 1 C s 431 0.943045 19 H s
451 -0.918690 21 H s 220 0.801636 8 C pz
133 -0.790430 5 C pz 191 -0.762017 7 C pz
190 0.737844 7 C py 421 -0.732560 18 H s
Vector 58 Occ=0.000000D+00 E= 4.665146D-02
MO Center= -3.7D-01, 3.3D-01, 2.6D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.815370 1 C s 43 -5.211910 2 C s
44 2.223999 2 C px 188 -2.132397 7 C s
391 -2.113830 15 H s 401 2.094427 16 H s
441 -2.044091 20 H s 421 1.844002 18 H s
411 -1.829256 17 H s 15 1.629896 1 C px
Vector 59 Occ=0.000000D+00 E= 5.075460D-02
MO Center= 3.8D-01, 8.1D-03, 1.1D-01, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.745084 1 C s 43 -7.698360 2 C s
218 -4.339619 8 C px 431 4.270065 19 H s
441 -4.126482 20 H s 217 4.067890 8 C s
159 -3.885789 6 C s 44 3.853242 2 C px
247 3.148226 9 C px 15 2.961971 1 C px
Vector 60 Occ=0.000000D+00 E= 5.758589D-02
MO Center= 2.0D-01, 7.1D-01, -4.0D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.558745 1 C s 44 4.155371 2 C px
217 -3.428650 8 C s 160 2.814599 6 C px
431 -2.816492 19 H s 441 2.736200 20 H s
421 2.698669 18 H s 159 2.598247 6 C s
190 -2.570293 7 C py 218 2.374461 8 C px
Vector 61 Occ=0.000000D+00 E= 6.252357D-02
MO Center= -5.7D-01, 1.4D-01, 7.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 4.269726 5 C px 451 2.723425 21 H s
391 -2.708749 15 H s 14 2.486402 1 C s
411 -2.077578 17 H s 401 2.041583 16 H s
101 1.809282 4 O s 161 1.560660 6 C py
160 -1.550652 6 C px 304 -1.318556 11 C s
Vector 62 Occ=0.000000D+00 E= 7.126782D-02
MO Center= -6.1D-03, 8.4D-01, -6.7D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
411 3.222057 17 H s 160 2.788948 6 C px
421 -2.735624 18 H s 431 2.274801 19 H s
188 -2.189798 7 C s 304 1.814845 11 C s
381 -1.669437 14 H s 190 1.658912 7 C py
247 1.553198 9 C px 159 -1.504028 6 C s
Vector 63 Occ=0.000000D+00 E= 8.033683D-02
MO Center= -6.6D-01, -7.3D-01, 2.5D-02, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.682216 2 C s 14 -7.338367 1 C s
131 4.852386 5 C px 217 4.620126 8 C s
441 -4.415536 20 H s 160 -3.842308 6 C px
188 3.632797 7 C s 248 -3.178180 9 C py
15 -3.137495 1 C px 159 -3.075247 6 C s
Vector 64 Occ=0.000000D+00 E= 8.411902D-02
MO Center= 4.2D-01, 1.7D-01, -1.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 3.159501 10 C pz 133 -2.528028 5 C pz
304 -1.890388 11 C s 14 -1.867386 1 C s
131 -1.860833 5 C px 411 1.810295 17 H s
307 -1.772901 11 C pz 249 -1.647257 9 C pz
217 -1.611616 8 C s 188 1.591013 7 C s
Vector 65 Occ=0.000000D+00 E= 9.294653D-02
MO Center= -1.7D+00, 4.3D-01, 2.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 6.114691 7 C s 217 5.573072 8 C s
304 -4.801787 11 C s 17 3.668906 1 C pz
160 -3.550435 6 C px 381 -3.504018 14 H s
44 -3.453787 2 C px 130 -2.966198 5 C s
277 -2.691489 10 C py 189 -2.244041 7 C px
Vector 66 Occ=0.000000D+00 E= 9.443089D-02
MO Center= -7.9D-01, 7.8D-01, -5.0D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.808459 1 C s 44 3.590430 2 C px
131 2.957966 5 C px 421 2.470621 18 H s
190 -2.390351 7 C py 46 2.270000 2 C pz
278 -2.199346 10 C pz 133 2.129689 5 C pz
381 -2.089584 14 H s 16 2.064293 1 C py
Vector 67 Occ=0.000000D+00 E= 1.006529D-01
MO Center= -1.3D+00, 1.1D-01, -3.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.367737 2 C s 304 15.235674 11 C s
188 -10.849244 7 C s 14 -9.879503 1 C s
159 -6.832321 6 C s 277 6.604692 10 C py
219 6.448877 8 C py 247 5.358575 9 C px
190 5.161420 7 C py 15 -4.775938 1 C px
Vector 68 Occ=0.000000D+00 E= 1.047079D-01
MO Center= 1.6D+00, 1.0D+00, 2.9D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 9.006225 8 C s 131 6.206422 5 C px
190 5.536721 7 C py 159 -4.839219 6 C s
160 -4.370895 6 C px 14 4.005172 1 C s
421 -3.879566 18 H s 304 3.685053 11 C s
219 3.618805 8 C py 44 3.261937 2 C px
Vector 69 Occ=0.000000D+00 E= 1.079691D-01
MO Center= -4.5D-01, 7.7D-01, 3.4D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.815516 6 C s 217 -10.702603 8 C s
189 6.598553 7 C px 131 -5.233847 5 C px
161 4.952677 6 C py 275 4.837090 10 C s
130 4.620518 5 C s 411 -4.514139 17 H s
190 -4.318050 7 C py 43 3.868153 2 C s
Vector 70 Occ=0.000000D+00 E= 1.164017D-01
MO Center= -2.9D-01, 6.1D-01, 2.6D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.738763 1 C s 217 17.161358 8 C s
188 14.136731 7 C s 304 -13.072265 11 C s
43 -12.537513 2 C s 160 -9.894848 6 C px
130 -6.264498 5 C s 44 5.944029 2 C px
132 -5.680906 5 C py 159 -5.402788 6 C s
Vector 71 Occ=0.000000D+00 E= 1.226817D-01
MO Center= 7.2D-01, 2.8D-01, 3.4D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 8.010391 7 C s 304 -7.319160 11 C s
160 -5.313786 6 C px 411 -4.575121 17 H s
246 -4.081969 9 C s 43 3.884049 2 C s
219 -3.753821 8 C py 130 -3.653123 5 C s
218 -3.314955 8 C px 451 3.202193 21 H s
Vector 72 Occ=0.000000D+00 E= 1.240698D-01
MO Center= 1.8D+00, -4.1D-02, 4.2D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 -14.647764 11 C s 188 14.570570 7 C s
218 10.747452 8 C px 159 9.966597 6 C s
431 -8.631451 19 H s 219 -8.241579 8 C py
43 8.049221 2 C s 14 -7.462369 1 C s
247 -7.273320 9 C px 246 -5.744987 9 C s
Vector 73 Occ=0.000000D+00 E= 1.290305D-01
MO Center= 8.6D-01, 6.9D-01, 2.6D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.113786 8 C s 411 5.969852 17 H s
161 -4.732124 6 C py 431 -4.218036 19 H s
218 3.970380 8 C px 159 -3.323545 6 C s
248 -3.178316 9 C py 44 -3.106211 2 C px
189 -3.043415 7 C px 391 -2.582270 15 H s
Vector 74 Occ=0.000000D+00 E= 1.316121D-01
MO Center= 1.9D+00, 1.2D+00, 4.2D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 11.300741 11 C s 190 10.949693 7 C py
188 -9.937094 7 C s 421 -9.603548 18 H s
43 -6.979752 2 C s 159 -6.589569 6 C s
248 6.227871 9 C py 219 5.597933 8 C py
277 4.671659 10 C py 441 4.656876 20 H s
Vector 75 Occ=0.000000D+00 E= 1.365722D-01
MO Center= 4.6D-01, -4.6D-02, 4.6D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 7.380153 8 C s 14 -5.347560 1 C s
441 -4.839644 20 H s 44 -4.557314 2 C px
189 -4.577921 7 C px 451 -4.197822 21 H s
248 -4.158544 9 C py 131 -3.590927 5 C px
246 3.290322 9 C s 160 -3.263294 6 C px
Vector 76 Occ=0.000000D+00 E= 1.396574D-01
MO Center= -1.6D-01, 5.0D-01, 2.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.924385 8 C s 159 -4.039584 6 C s
160 -3.018023 6 C px 401 -2.981712 16 H s
17 -2.686438 1 C pz 451 2.641026 21 H s
189 -2.590619 7 C px 381 2.575515 14 H s
190 2.259551 7 C py 277 2.122912 10 C py
Vector 77 Occ=0.000000D+00 E= 1.415817D-01
MO Center= -1.0D+00, 7.0D-01, 3.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 21.885466 1 C s 43 -14.863945 2 C s
188 -10.514348 7 C s 160 8.663327 6 C px
217 -6.603969 8 C s 44 6.268683 2 C px
304 4.768244 11 C s 130 4.642428 5 C s
411 4.569904 17 H s 131 -4.293003 5 C px
Vector 78 Occ=0.000000D+00 E= 1.466898D-01
MO Center= 2.4D-01, -5.6D-01, -7.9D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 14.815483 8 C s 159 -9.106145 6 C s
14 -7.829086 1 C s 189 -7.322756 7 C px
160 -6.863641 6 C px 190 5.401862 7 C py
391 4.302224 15 H s 304 4.198082 11 C s
219 3.871539 8 C py 246 3.314167 9 C s
Vector 79 Occ=0.000000D+00 E= 1.513081D-01
MO Center= -1.0D+00, 1.3D+00, -8.5D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.706801 1 C s 44 8.835166 2 C px
43 -6.786599 2 C s 217 -6.652391 8 C s
160 5.652288 6 C px 133 4.410104 5 C pz
401 4.100789 16 H s 15 4.015191 1 C px
162 -3.923179 6 C pz 451 -3.675426 21 H s
Vector 80 Occ=0.000000D+00 E= 1.525943D-01
MO Center= 5.6D-01, -1.0D-01, 2.1D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 7.923343 20 H s 247 -7.137739 9 C px
219 -6.272193 8 C py 248 6.092317 9 C py
14 -5.954247 1 C s 217 -5.893007 8 C s
44 -5.771158 2 C px 189 5.320882 7 C px
305 -4.883673 11 C px 131 -4.831105 5 C px
Vector 81 Occ=0.000000D+00 E= 1.602557D-01
MO Center= -6.5D-01, 1.9D-01, 3.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.697653 1 C s 43 -16.761898 2 C s
217 -8.455831 8 C s 44 7.259104 2 C px
160 6.904321 6 C px 188 -5.908957 7 C s
132 4.877029 5 C py 248 4.614503 9 C py
381 -4.187811 14 H s 15 4.156542 1 C px
Vector 82 Occ=0.000000D+00 E= 1.647525D-01
MO Center= 7.1D-01, -7.9D-01, -1.8D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.764571 2 C s 14 -13.176908 1 C s
188 8.213257 7 C s 304 -7.652880 11 C s
218 6.334963 8 C px 130 -6.281980 5 C s
217 6.186411 8 C s 431 -5.734424 19 H s
246 -5.339514 9 C s 305 5.272145 11 C px
Vector 83 Occ=0.000000D+00 E= 1.709390D-01
MO Center= -5.6D-01, 6.8D-01, 9.6D-03, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 9.840044 8 C s 219 8.098039 8 C py
188 -7.359519 7 C s 159 -7.139430 6 C s
189 -7.169854 7 C px 304 4.580419 11 C s
391 4.558787 15 H s 246 4.282236 9 C s
421 4.191110 18 H s 161 3.998383 6 C py
Vector 84 Occ=0.000000D+00 E= 1.729068D-01
MO Center= -5.1D-01, 2.4D-01, 6.3D-02, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 27.083971 8 C s 159 -19.912142 6 C s
160 -13.531633 6 C px 189 -11.334603 7 C px
190 10.264611 7 C py 275 -9.584192 10 C s
131 9.139830 5 C px 218 -9.048127 8 C px
130 -8.576719 5 C s 441 -8.598072 20 H s
Vector 85 Occ=0.000000D+00 E= 1.842556D-01
MO Center= -2.0D-01, 2.9D-01, 2.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 15.691489 1 C s 217 -13.150710 8 C s
188 -12.708564 7 C s 43 -9.818073 2 C s
161 8.124236 6 C py 44 7.778361 2 C px
159 7.659243 6 C s 218 7.074432 8 C px
411 -6.723032 17 H s 160 5.863513 6 C px
Vector 86 Occ=0.000000D+00 E= 1.873665D-01
MO Center= -1.8D-02, 4.7D-01, -1.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 34.707675 1 C s 43 -29.639392 2 C s
44 14.963850 2 C px 217 10.840232 8 C s
15 8.982431 1 C px 160 -7.236246 6 C px
159 -6.947685 6 C s 304 -5.888061 11 C s
131 4.687485 5 C px 218 -4.584326 8 C px
Vector 87 Occ=0.000000D+00 E= 1.910359D-01
MO Center= 8.8D-01, 4.9D-01, 2.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 24.323468 8 C s 159 -17.913660 6 C s
189 -15.489822 7 C px 304 9.346053 11 C s
275 -8.256143 10 C s 219 8.132786 8 C py
190 7.225067 7 C py 43 -7.184581 2 C s
131 -6.686069 5 C px 161 -6.302774 6 C py
Vector 88 Occ=0.000000D+00 E= 1.943848D-01
MO Center= 7.5D-01, 5.9D-01, 2.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.033184 1 C s 44 14.491006 2 C px
131 11.474365 5 C px 277 -7.431907 10 C py
130 -5.929969 5 C s 246 -4.956949 9 C s
43 -4.920034 2 C s 15 4.017573 1 C px
133 3.770906 5 C pz 247 3.229536 9 C px
Vector 89 Occ=0.000000D+00 E= 1.978359D-01
MO Center= 1.6D-01, 1.3D-01, 2.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -24.108333 2 C s 14 23.029650 1 C s
217 17.998127 8 C s 159 -10.289525 6 C s
131 -9.524796 5 C px 189 -9.323325 7 C px
44 8.299693 2 C px 304 -6.917084 11 C s
132 -4.985411 5 C py 247 -4.747214 9 C px
Vector 90 Occ=0.000000D+00 E= 2.016912D-01
MO Center= -2.8D-01, 1.2D-02, 4.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 23.968495 11 C s 188 -23.123161 7 C s
14 -21.125034 1 C s 43 20.432653 2 C s
277 12.643762 10 C py 276 11.262238 10 C px
246 10.984202 9 C s 219 10.552525 8 C py
130 7.966720 5 C s 160 7.330166 6 C px
Vector 91 Occ=0.000000D+00 E= 2.059071D-01
MO Center= 5.0D-01, 3.9D-01, 3.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -26.294129 8 C s 14 25.875295 1 C s
43 -25.589547 2 C s 159 17.009611 6 C s
188 -16.508917 7 C s 189 13.649469 7 C px
130 13.259268 5 C s 160 12.789187 6 C px
161 10.277745 6 C py 304 9.323795 11 C s
Vector 92 Occ=0.000000D+00 E= 2.143374D-01
MO Center= -9.9D-01, 6.1D-02, 1.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 28.424260 8 C s 159 -18.106561 6 C s
43 -15.410108 2 C s 14 13.790047 1 C s
189 -12.866942 7 C px 160 -11.308921 6 C px
130 -8.854774 5 C s 188 7.502276 7 C s
275 -7.148558 10 C s 161 -6.665637 6 C py
Vector 93 Occ=0.000000D+00 E= 2.166992D-01
MO Center= 4.1D-01, 2.7D-01, 7.0D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 25.829864 1 C s 44 17.068608 2 C px
278 -10.738951 10 C pz 133 9.786168 5 C pz
43 -9.407958 2 C s 131 8.617062 5 C px
217 -8.597655 8 C s 160 7.849086 6 C px
132 -6.417673 5 C py 15 6.090357 1 C px
Vector 94 Occ=0.000000D+00 E= 2.275817D-01
MO Center= -3.6D-01, 8.6D-01, -1.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 39.200119 8 C s 160 -24.815765 6 C px
188 19.642016 7 C s 159 -18.661176 6 C s
43 -15.618960 2 C s 189 -13.967464 7 C px
130 -11.940522 5 C s 276 -10.698547 10 C px
304 -9.686516 11 C s 161 -8.568602 6 C py
Vector 95 Occ=0.000000D+00 E= 2.410722D-01
MO Center= 3.5D-01, -4.8D-01, 6.6D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 8.061046 5 C px 133 5.154846 5 C pz
304 4.814108 11 C s 189 4.518635 7 C px
43 4.416358 2 C s 277 4.013662 10 C py
305 3.990438 11 C px 217 -3.830274 8 C s
247 3.785508 9 C px 160 -3.759192 6 C px
Vector 96 Occ=0.000000D+00 E= 2.427542D-01
MO Center= -6.5D-01, 7.5D-01, 2.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 46.198181 8 C s 159 -29.827763 6 C s
160 -24.316693 6 C px 189 -19.297019 7 C px
130 -15.158173 5 C s 131 14.419043 5 C px
190 14.263474 7 C py 275 -12.032395 10 C s
14 10.600295 1 C s 188 9.787355 7 C s
Vector 97 Occ=0.000000D+00 E= 2.496278D-01
MO Center= 7.8D-01, 2.3D-01, -2.0D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -32.696376 8 C s 159 32.133481 6 C s
188 29.103474 7 C s 304 -29.040018 11 C s
14 -24.253436 1 C s 219 -22.853538 8 C py
43 20.180597 2 C s 189 18.211544 7 C px
246 -16.255902 9 C s 190 -15.311582 7 C py
Vector 98 Occ=0.000000D+00 E= 2.535319D-01
MO Center= 1.3D+00, 2.0D-01, 3.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 37.015574 8 C s 159 -31.230909 6 C s
189 -22.059456 7 C px 219 17.876715 8 C py
304 16.751052 11 C s 190 15.014663 7 C py
275 -12.982826 10 C s 131 11.875295 5 C px
188 -11.153830 7 C s 161 -10.853738 6 C py
Vector 99 Occ=0.000000D+00 E= 2.602234D-01
MO Center= 5.3D-01, -1.1D-03, 1.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 -44.794612 11 C s 188 43.148827 7 C s
219 -19.128579 8 C py 247 -16.991698 9 C px
159 15.993154 6 C s 277 -16.057504 10 C py
14 13.694296 1 C s 246 -12.668741 9 C s
248 -11.025449 9 C py 306 -10.042584 11 C py
Vector 100 Occ=0.000000D+00 E= 2.663759D-01
MO Center= 2.6D-01, -2.6D-01, -1.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 48.021463 7 C s 304 -42.149050 11 C s
217 35.076243 8 C s 160 -20.205816 6 C px
130 -16.645330 5 C s 132 -14.370011 5 C py
276 -14.403729 10 C px 248 -14.245841 9 C py
277 -13.643321 10 C py 247 -13.469485 9 C px
Vector 101 Occ=0.000000D+00 E= 2.730311D-01
MO Center= -1.2D+00, 2.3D-01, -1.8D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 29.273090 8 C s 188 24.267827 7 C s
160 -17.805501 6 C px 130 -15.971942 5 C s
159 -14.595636 6 C s 131 14.335460 5 C px
304 -14.325177 11 C s 43 11.575394 2 C s
189 -10.335132 7 C px 248 -9.627565 9 C py
Vector 102 Occ=0.000000D+00 E= 2.832892D-01
MO Center= 7.4D-01, 1.4D+00, 4.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 17.300065 7 C s 304 -16.974234 11 C s
131 11.534345 5 C px 160 -11.367680 6 C px
43 11.252357 2 C s 190 -11.163638 7 C py
130 -10.418350 5 C s 421 8.874402 18 H s
217 8.662969 8 C s 246 -7.945440 9 C s
Vector 103 Occ=0.000000D+00 E= 2.892100D-01
MO Center= 5.0D-01, -6.6D-01, 3.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 14.898624 7 C s 160 -13.386138 6 C px
131 11.885541 5 C px 217 10.338239 8 C s
304 -9.980869 11 C s 130 -9.372512 5 C s
246 -7.822987 9 C s 247 -7.797287 9 C px
441 6.665451 20 H s 14 -6.514759 1 C s
Vector 104 Occ=0.000000D+00 E= 2.914082D-01
MO Center= -5.8D-01, -3.7D-01, -7.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.504369 2 C s 14 -12.433085 1 C s
39 6.297483 2 C s 44 -5.060747 2 C px
72 -4.330197 3 O s 101 -4.274168 4 O s
15 -3.952585 1 C px 277 3.329493 10 C py
304 2.620678 11 C s 248 -2.393648 9 C py
Vector 105 Occ=0.000000D+00 E= 3.019018D-01
MO Center= -7.4D-01, 2.0D-01, -3.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 7.871314 8 C s 159 -6.668155 6 C s
218 -6.386488 8 C px 160 -6.261558 6 C px
131 5.933289 5 C px 247 4.806877 9 C px
43 4.398598 2 C s 219 4.156664 8 C py
248 -3.968753 9 C py 275 -3.638928 10 C s
Vector 106 Occ=0.000000D+00 E= 3.085435D-01
MO Center= -4.2D-01, -1.3D+00, 2.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 26.354900 1 C s 43 -15.702618 2 C s
159 -15.290039 6 C s 217 12.708102 8 C s
188 -12.009590 7 C s 44 11.467388 2 C px
190 9.440898 7 C py 219 8.482628 8 C py
247 8.424797 9 C px 304 8.251402 11 C s
Vector 107 Occ=0.000000D+00 E= 3.110526D-01
MO Center= 4.5D-01, -2.1D-01, 2.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 43.548512 8 C s 159 -29.457314 6 C s
189 -21.397696 7 C px 160 -17.382318 6 C px
161 -14.503887 6 C py 190 13.278510 7 C py
275 -13.015140 10 C s 219 10.534171 8 C py
130 -10.347043 5 C s 248 -9.918794 9 C py
Vector 108 Occ=0.000000D+00 E= 3.127001D-01
MO Center= 3.0D-01, -1.8D+00, -4.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.818526 1 C s 306 -5.276070 11 C py
304 -5.107161 11 C s 218 4.882191 8 C px
190 -4.816107 7 C py 132 -3.528495 5 C py
160 3.492760 6 C px 248 -3.467196 9 C py
188 3.416174 7 C s 450 -3.187611 21 H s
Vector 109 Occ=0.000000D+00 E= 3.174137D-01
MO Center= -8.3D-01, 5.2D-01, -5.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 23.782085 8 C s 14 22.659787 1 C s
43 -17.892411 2 C s 160 -14.201880 6 C px
159 -12.711574 6 C s 188 9.898659 7 C s
304 -9.936638 11 C s 218 -8.265404 8 C px
130 -7.507901 5 C s 189 -7.524860 7 C px
Vector 110 Occ=0.000000D+00 E= 3.212568D-01
MO Center= -5.5D-01, -9.3D-01, 2.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 10.786343 8 C s 159 -8.476024 6 C s
218 -7.516287 8 C px 160 -7.372462 6 C px
304 7.391492 11 C s 276 -6.164271 10 C px
362 -5.802602 13 O s 247 5.191119 9 C px
101 -5.016897 4 O s 189 -4.761219 7 C px
Vector 111 Occ=0.000000D+00 E= 3.243360D-01
MO Center= -4.5D-01, 7.4D-01, -2.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 29.460520 1 C s 43 -28.710661 2 C s
159 14.736044 6 C s 217 -13.562866 8 C s
218 10.923955 8 C px 160 10.114860 6 C px
131 -9.415887 5 C px 275 8.252638 10 C s
190 -8.043767 7 C py 277 -8.069796 10 C py
Vector 112 Occ=0.000000D+00 E= 3.304097D-01
MO Center= 6.6D-01, -7.8D-01, -2.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 35.329235 8 C s 160 -19.881053 6 C px
159 -19.116150 6 C s 43 -18.513915 2 C s
189 -13.579200 7 C px 218 -12.960818 8 C px
14 11.273282 1 C s 188 10.675418 7 C s
130 -8.594393 5 C s 275 -8.016728 10 C s
Vector 113 Occ=0.000000D+00 E= 3.396201D-01
MO Center= 1.0D-01, 2.9D-01, 3.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 21.758184 1 C s 217 -15.000440 8 C s
188 -14.476208 7 C s 160 12.708938 6 C px
304 12.262812 11 C s 132 11.824836 5 C py
43 -10.933669 2 C s 276 9.812050 10 C px
44 9.237818 2 C px 411 8.517088 17 H s
Vector 114 Occ=0.000000D+00 E= 3.418639D-01
MO Center= 5.2D-01, 4.5D-01, -7.7D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.187166 1 C s 44 10.679296 2 C px
248 -9.119101 9 C py 304 -8.885465 11 C s
43 -6.981122 2 C s 190 -6.563269 7 C py
131 6.510830 5 C px 217 6.425397 8 C s
161 6.112584 6 C py 132 -5.458142 5 C py
Vector 115 Occ=0.000000D+00 E= 3.539563D-01
MO Center= -4.2D-01, 6.8D-03, 6.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.424534 4 O s 131 7.744586 5 C px
276 -6.119104 10 C px 247 6.001209 9 C px
218 -5.786866 8 C px 441 -4.293173 20 H s
132 -3.858861 5 C py 14 3.558312 1 C s
431 3.498319 19 H s 184 -3.100703 7 C s
Vector 116 Occ=0.000000D+00 E= 3.554479D-01
MO Center= -3.2D-01, -3.5D-01, -4.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -17.419329 2 C s 14 17.154884 1 C s
217 -12.968070 8 C s 159 11.957779 6 C s
190 -10.330161 7 C py 362 -7.334783 13 O s
277 -7.149895 10 C py 305 -6.740769 11 C px
275 6.407367 10 C s 160 6.038842 6 C px
Vector 117 Occ=0.000000D+00 E= 3.591058D-01
MO Center= 1.2D+00, -6.1D-01, -4.3D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 23.750350 7 C s 14 -21.234198 1 C s
43 18.663912 2 C s 304 -18.674074 11 C s
217 17.182975 8 C s 248 -11.877620 9 C py
189 -10.516840 7 C px 44 -10.297581 2 C px
130 -9.817965 5 C s 218 7.783916 8 C px
Vector 118 Occ=0.000000D+00 E= 3.646670D-01
MO Center= 1.6D-01, -8.9D-01, 3.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.581235 2 C s 14 -13.532783 1 C s
190 -7.535710 7 C py 217 -7.451179 8 C s
188 7.365567 7 C s 246 -7.311146 9 C s
277 -7.327441 10 C py 101 6.816634 4 O s
130 -5.547214 5 C s 304 -5.498073 11 C s
Vector 119 Occ=0.000000D+00 E= 3.726713D-01
MO Center= 4.0D-01, -6.2D-01, -1.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 21.450626 8 C s 160 -14.063509 6 C px
159 -13.001516 6 C s 362 -12.533261 13 O s
247 12.435833 9 C px 218 -10.660087 8 C px
276 -10.593308 10 C px 219 9.207849 8 C py
304 8.698071 11 C s 441 -8.297233 20 H s
Vector 120 Occ=0.000000D+00 E= 3.832532D-01
MO Center= -4.6D-01, 6.1D-01, -4.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.311245 1 C s 44 11.520232 2 C px
188 -5.747740 7 C s 160 5.628645 6 C px
217 -4.954098 8 C s 271 4.627156 10 C s
43 -3.762864 2 C s 184 -3.431021 7 C s
101 -3.360156 4 O s 102 3.339084 4 O px
Vector 121 Occ=0.000000D+00 E= 3.898693D-01
MO Center= 3.9D-01, 2.6D-01, -1.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 7.725965 5 C px 304 -7.622052 11 C s
218 7.503284 8 C px 44 6.336286 2 C px
271 -6.146032 10 C s 43 5.529933 2 C s
188 5.499386 7 C s 247 -5.456372 9 C px
431 -4.116228 19 H s 130 -4.021385 5 C s
Vector 122 Occ=0.000000D+00 E= 4.013712D-01
MO Center= -1.5D+00, 2.0D-01, 1.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 25.203284 2 C s 14 -21.986855 1 C s
217 -18.778612 8 C s 160 13.232383 6 C px
44 -10.483236 2 C px 159 9.436629 6 C s
362 -9.467888 13 O s 304 8.330099 11 C s
450 7.606433 21 H s 188 -6.692772 7 C s
Vector 123 Occ=0.000000D+00 E= 4.224246D-01
MO Center= 1.9D-01, 3.1D-01, 2.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 17.818345 8 C s 160 -12.525692 6 C px
159 -11.064127 6 C s 190 8.523482 7 C py
44 -8.314843 2 C px 14 -7.377341 1 C s
218 -7.272625 8 C px 131 7.228995 5 C px
188 6.075303 7 C s 276 -5.705092 10 C px
Vector 124 Occ=0.000000D+00 E= 4.278387D-01
MO Center= 2.5D-01, -1.3D+00, 8.3D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.114128 2 C s 159 -12.372880 6 C s
217 11.724644 8 C s 14 -11.114036 1 C s
304 10.200833 11 C s 219 6.906464 8 C py
189 -6.795445 7 C px 190 6.714509 7 C py
276 6.504740 10 C px 101 6.344095 4 O s
Vector 125 Occ=0.000000D+00 E= 4.348716D-01
MO Center= -1.3D+00, 1.8D-01, -1.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 6.912634 5 C px 277 5.021270 10 C py
10 4.857937 1 C s 155 -4.231551 6 C s
160 -4.250246 6 C px 217 3.747516 8 C s
247 3.685909 9 C px 39 3.450978 2 C s
304 3.434886 11 C s 362 3.211158 13 O s
Vector 126 Occ=0.000000D+00 E= 4.415097D-01
MO Center= 2.8D-02, -3.0D-02, 1.7D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 17.569193 8 C s 188 12.349952 7 C s
160 -10.468562 6 C px 43 -10.081388 2 C s
130 -9.347156 5 C s 159 -8.954357 6 C s
277 -8.956640 10 C py 14 8.360078 1 C s
304 -8.039735 11 C s 126 6.743851 5 C s
Vector 127 Occ=0.000000D+00 E= 4.501975D-01
MO Center= -1.3D+00, 8.0D-01, -1.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 -7.851690 11 C s 188 7.664569 7 C s
72 6.067586 3 O s 131 5.953295 5 C px
217 5.584653 8 C s 242 -5.309924 9 C s
10 -5.278271 1 C s 248 -4.976545 9 C py
362 4.629380 13 O s 160 -4.281765 6 C px
Vector 128 Occ=0.000000D+00 E= 4.545359D-01
MO Center= 8.4D-01, 8.5D-01, 2.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 13.107634 11 C s 188 -10.574599 7 C s
242 6.163059 9 C s 217 -6.074485 8 C s
247 6.050773 9 C px 132 5.047104 5 C py
130 4.643078 5 C s 219 4.516204 8 C py
160 4.397534 6 C px 248 4.367359 9 C py
Vector 129 Occ=0.000000D+00 E= 4.772098D-01
MO Center= 5.9D-02, 5.6D-01, -1.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -7.756284 8 C s 14 7.446039 1 C s
43 -6.332525 2 C s 160 5.187489 6 C px
189 4.980957 7 C px 155 4.315618 6 C s
159 4.032656 6 C s 277 -4.004582 10 C py
304 -3.760186 11 C s 72 3.647486 3 O s
Vector 130 Occ=0.000000D+00 E= 4.777341D-01
MO Center= -2.1D-01, 8.3D-02, 1.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.457417 2 C s 14 -11.209010 1 C s
217 -9.273919 8 C s 160 7.563387 6 C px
72 -5.636664 3 O s 131 -5.502446 5 C px
155 5.493932 6 C s 159 4.983661 6 C s
305 4.467601 11 C px 101 -4.366774 4 O s
Vector 131 Occ=0.000000D+00 E= 4.868757D-01
MO Center= 1.3D-01, 2.3D-01, 1.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -29.740521 2 C s 14 29.173213 1 C s
217 25.444345 8 C s 160 -13.056922 6 C px
159 -10.886982 6 C s 44 10.455514 2 C px
188 10.343063 7 C s 304 -9.100199 11 C s
126 8.264631 5 C s 189 -7.061057 7 C px
Vector 132 Occ=0.000000D+00 E= 4.971466D-01
MO Center= 1.3D+00, -1.2D-01, 2.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 15.022158 11 C s 43 13.866653 2 C s
14 -10.695557 1 C s 188 -10.692828 7 C s
300 8.290797 11 C s 247 6.134275 9 C px
131 6.012848 5 C px 333 -5.725564 12 O s
126 -5.676147 5 C s 132 4.920757 5 C py
Vector 133 Occ=0.000000D+00 E= 5.046147D-01
MO Center= 5.6D-01, 3.7D-01, 3.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 20.429939 8 C s 159 -17.664308 6 C s
43 -11.025697 2 C s 300 10.365725 11 C s
14 9.925473 1 C s 189 -9.045940 7 C px
190 7.883010 7 C py 219 7.602691 8 C py
160 -7.496682 6 C px 304 7.477412 11 C s
Vector 134 Occ=0.000000D+00 E= 5.079314D-01
MO Center= -2.8D-01, 3.1D-01, 1.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.652867 1 C s 43 -10.213076 2 C s
217 9.062984 8 C s 126 -7.951874 5 C s
159 -5.704326 6 C s 161 -5.648178 6 C py
190 5.379636 7 C py 277 -4.815250 10 C py
188 4.417849 7 C s 44 4.191274 2 C px
Vector 135 Occ=0.000000D+00 E= 5.169614D-01
MO Center= -4.7D-01, 6.6D-01, 1.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 21.994326 7 C s 304 -15.161350 11 C s
217 12.059438 8 C s 14 -11.070872 1 C s
43 10.061831 2 C s 130 -9.495445 5 C s
160 -9.497583 6 C px 131 8.412799 5 C px
10 -8.034381 1 C s 246 -7.834468 9 C s
Vector 136 Occ=0.000000D+00 E= 5.336191D-01
MO Center= 1.5D+00, 3.2D-01, 2.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 12.660632 9 C s 213 -9.537367 8 C s
184 7.262867 7 C s 271 -7.067378 10 C s
155 -6.451343 6 C s 101 6.259976 4 O s
131 6.175747 5 C px 190 -5.660633 7 C py
218 5.493047 8 C px 160 -5.205339 6 C px
Vector 137 Occ=0.000000D+00 E= 5.372565D-01
MO Center= -2.5D-01, 2.4D-01, 3.6D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 16.059063 11 C s 188 -13.249994 7 C s
39 8.131501 2 C s 219 6.846613 8 C py
14 -6.053358 1 C s 247 5.689751 9 C px
159 -5.355647 6 C s 10 -4.831404 1 C s
246 4.185201 9 C s 132 4.128269 5 C py
Vector 138 Occ=0.000000D+00 E= 5.469814D-01
MO Center= -1.7D+00, 2.9D-01, -2.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 7.990947 7 C s 304 -7.914808 11 C s
10 -6.220929 1 C s 159 5.282959 6 C s
219 -4.305528 8 C py 300 -3.685040 11 C s
247 -3.592838 9 C px 11 2.897957 1 C px
246 -2.771225 9 C s 189 2.736077 7 C px
Vector 139 Occ=0.000000D+00 E= 5.534984D-01
MO Center= -3.0D-01, 6.0D-01, -2.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.384616 1 C s 14 -5.680672 1 C s
131 -5.224481 5 C px 184 -4.090974 7 C s
44 -3.901716 2 C px 126 -3.846919 5 C s
217 -3.734352 8 C s 43 3.403104 2 C s
130 3.285188 5 C s 155 3.282826 6 C s
Vector 140 Occ=0.000000D+00 E= 5.541761D-01
MO Center= -2.1D+00, 7.4D-01, 5.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 -9.708424 11 C s 188 9.534489 7 C s
159 5.878846 6 C s 219 -4.737892 8 C py
10 4.457179 1 C s 39 -4.404583 2 C s
247 -4.034739 9 C px 275 3.426293 10 C s
14 -3.396387 1 C s 380 -3.406832 14 H s
Vector 141 Occ=0.000000D+00 E= 5.615951D-01
MO Center= -5.1D-02, 3.2D-01, 2.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 21.482483 8 C s 159 -16.719956 6 C s
39 -11.306766 2 C s 189 -10.421297 7 C px
14 7.954895 1 C s 275 -7.070438 10 C s
190 6.909800 7 C py 219 6.918801 8 C py
300 6.936632 11 C s 161 -6.692115 6 C py
Vector 142 Occ=0.000000D+00 E= 5.655576D-01
MO Center= 1.2D+00, 4.9D-01, 7.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 15.022692 11 C s 188 -11.363275 7 C s
14 -8.562505 1 C s 159 -8.164896 6 C s
219 6.998658 8 C py 10 -5.672657 1 C s
217 5.514650 8 C s 44 -5.422499 2 C px
246 5.149332 9 C s 189 -5.020396 7 C px
Vector 143 Occ=0.000000D+00 E= 5.782059D-01
MO Center= -1.3D+00, 4.5D-01, 5.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 21.464748 8 C s 39 14.130326 2 C s
188 11.226006 7 C s 159 -10.660516 6 C s
160 -10.433846 6 C px 189 -8.450487 7 C px
161 -7.829390 6 C py 14 -6.819554 1 C s
450 -6.510357 21 H s 10 -6.402873 1 C s
Vector 144 Occ=0.000000D+00 E= 5.840951D-01
MO Center= -1.2D+00, 7.0D-01, -8.6D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.948788 1 C s 217 -7.880499 8 C s
126 7.801171 5 C s 39 -6.348127 2 C s
159 5.517359 6 C s 44 5.391025 2 C px
277 -5.100830 10 C py 190 -4.569285 7 C py
189 3.614460 7 C px 219 -3.616032 8 C py
Vector 145 Occ=0.000000D+00 E= 5.986234D-01
MO Center= 6.7D-01, 1.1D+00, 2.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 12.035808 7 C s 43 11.642801 2 C s
304 -11.595355 11 C s 14 -10.707651 1 C s
155 9.973395 6 C s 184 -9.553089 7 C s
159 6.605765 6 C s 213 6.406065 8 C s
219 -5.816909 8 C py 271 -5.495598 10 C s
Vector 146 Occ=0.000000D+00 E= 6.071576D-01
MO Center= 4.8D-01, 4.1D-01, 2.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 6.681612 11 C s 217 5.692572 8 C s
43 5.537356 2 C s 131 5.388010 5 C px
44 4.643026 2 C px 304 -3.935346 11 C s
218 3.289636 8 C px 160 -3.257892 6 C px
132 -3.094441 5 C py 188 2.782229 7 C s
Vector 147 Occ=0.000000D+00 E= 6.130219D-01
MO Center= 5.2D-01, 2.5D-01, 5.0D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.434317 1 C s 39 5.369320 2 C s
300 -5.338135 11 C s 43 -4.969444 2 C s
44 4.936015 2 C px 242 4.828770 9 C s
184 -4.743110 7 C s 159 -4.565985 6 C s
126 -4.161534 5 C s 218 -3.914281 8 C px
Vector 148 Occ=0.000000D+00 E= 6.253972D-01
MO Center= 1.3D+00, 7.2D-01, 2.1D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 11.523859 8 C s 159 -9.646840 6 C s
43 -7.390301 2 C s 213 -6.881000 8 C s
304 6.300890 11 C s 219 5.470609 8 C py
189 -5.429139 7 C px 126 -5.303588 5 C s
39 -5.228071 2 C s 184 5.164835 7 C s
Vector 149 Occ=0.000000D+00 E= 6.324508D-01
MO Center= 5.0D-01, 2.1D-01, 3.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.885437 1 C s 43 -11.629681 2 C s
213 -10.930502 8 C s 217 10.751449 8 C s
184 9.006011 7 C s 242 7.432853 9 C s
160 -7.031214 6 C px 450 -6.772326 21 H s
271 -5.738274 10 C s 155 5.224580 6 C s
Vector 150 Occ=0.000000D+00 E= 6.362877D-01
MO Center= -1.0D-01, 2.0D-01, 7.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.324247 1 C s 126 8.028477 5 C s
14 7.682198 1 C s 184 6.859259 7 C s
155 -6.615755 6 C s 39 -6.579242 2 C s
300 4.820676 11 C s 43 -4.371757 2 C s
159 -4.059677 6 C s 213 -3.959002 8 C s
Vector 151 Occ=0.000000D+00 E= 6.399532D-01
MO Center= 3.2D-01, 1.6D-01, 7.1D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.275120 1 C s 43 -13.093330 2 C s
304 -10.562790 11 C s 188 10.478974 7 C s
300 -7.164854 11 C s 217 6.820069 8 C s
39 -6.354191 2 C s 44 5.101896 2 C px
450 -5.054137 21 H s 362 4.975650 13 O s
Vector 152 Occ=0.000000D+00 E= 6.443040D-01
MO Center= 1.2D+00, 8.1D-01, 5.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 11.693983 11 C s 131 9.615788 5 C px
159 -9.330560 6 C s 190 9.345770 7 C py
247 7.829989 9 C px 188 -7.199617 7 C s
218 -6.842747 8 C px 160 -6.423786 6 C px
43 5.687785 2 C s 217 5.393671 8 C s
Vector 153 Occ=0.000000D+00 E= 6.493528D-01
MO Center= 2.5D-01, 3.2D-01, 1.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.994809 1 C s 43 -13.476436 2 C s
159 11.936899 6 C s 304 -11.957806 11 C s
217 -10.772895 8 C s 190 -10.405628 7 C py
160 8.117858 6 C px 10 6.884668 1 C s
213 6.753937 8 C s 155 -6.677811 6 C s
Vector 154 Occ=0.000000D+00 E= 6.565258D-01
MO Center= -1.0D+00, 6.0D-01, -1.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 26.637120 1 C s 43 -17.654686 2 C s
217 9.765007 8 C s 159 -9.342669 6 C s
44 8.146629 2 C px 188 -7.803976 7 C s
190 7.590629 7 C py 10 7.379566 1 C s
304 6.697264 11 C s 160 -5.932698 6 C px
Vector 155 Occ=0.000000D+00 E= 6.706877D-01
MO Center= 1.3D+00, 1.0D+00, 2.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 10.461712 8 C px 14 9.522335 1 C s
161 -9.271434 6 C py 184 -7.408071 7 C s
304 -7.008665 11 C s 188 6.436700 7 C s
242 6.343701 9 C s 247 -6.098079 9 C px
43 -5.551675 2 C s 430 -5.321011 19 H s
Vector 156 Occ=0.000000D+00 E= 6.735206D-01
MO Center= 6.7D-01, -1.7D-02, -4.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 12.773121 8 C s 43 12.509092 2 C s
14 -10.937216 1 C s 159 -7.404519 6 C s
189 -7.238246 7 C px 160 -6.655657 6 C px
248 -5.900742 9 C py 242 5.616138 9 C s
131 5.491324 5 C px 126 -5.393303 5 C s
Vector 157 Occ=0.000000D+00 E= 6.766923D-01
MO Center= 1.0D+00, -1.5D-01, 3.9D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.587784 1 C s 217 13.511090 8 C s
159 -10.376635 6 C s 39 -9.521654 2 C s
219 9.551167 8 C py 189 -9.246069 7 C px
126 -7.785280 5 C s 43 -7.739927 2 C s
247 7.468934 9 C px 131 7.377051 5 C px
Vector 158 Occ=0.000000D+00 E= 6.785750D-01
MO Center= 3.5D-01, 6.6D-01, -2.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 16.746376 8 C s 159 -12.339546 6 C s
213 -11.385819 8 C s 189 -9.217230 7 C px
155 6.037095 6 C s 39 5.479648 2 C s
160 -5.332349 6 C px 132 -5.169858 5 C py
219 5.065840 8 C py 275 -4.865030 10 C s
Vector 159 Occ=0.000000D+00 E= 6.928376D-01
MO Center= 1.1D+00, 5.5D-02, 2.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.986980 5 C s 188 10.259997 7 C s
242 9.224123 9 C s 300 9.267289 11 C s
248 -8.212142 9 C py 184 -7.893588 7 C s
43 -7.540659 2 C s 304 -7.033303 11 C s
218 -6.932122 8 C px 276 -6.521730 10 C px
Vector 160 Occ=0.000000D+00 E= 6.947568D-01
MO Center= 6.2D-01, 5.6D-01, -8.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.507835 1 C s 43 -12.497549 2 C s
155 6.968191 6 C s 44 5.628615 2 C px
213 -4.862307 8 C s 131 -4.541070 5 C px
161 4.443275 6 C py 271 4.001320 10 C s
217 -3.949053 8 C s 218 -3.939553 8 C px
Vector 161 Occ=0.000000D+00 E= 7.026390D-01
MO Center= 7.7D-01, 6.9D-01, 2.1D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -6.292466 8 C s 155 5.804229 6 C s
126 -4.905249 5 C s 271 4.322144 10 C s
131 -4.298134 5 C px 450 4.166999 21 H s
39 -4.090035 2 C s 188 -3.807567 7 C s
300 -3.666409 11 C s 10 3.531252 1 C s
Vector 162 Occ=0.000000D+00 E= 7.092382D-01
MO Center= 9.3D-01, -2.0D-01, 3.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 16.540113 11 C s 362 -9.808421 13 O s
242 9.709390 9 C s 271 -9.687727 10 C s
184 -9.556643 7 C s 450 6.745357 21 H s
277 -5.798064 10 C py 190 -5.200505 7 C py
126 -4.433860 5 C s 296 -4.324221 11 C s
Vector 163 Occ=0.000000D+00 E= 7.189566D-01
MO Center= 1.2D+00, 6.0D-02, 1.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 18.754911 8 C s 160 -15.171362 6 C px
188 14.482149 7 C s 213 -10.643031 8 C s
304 -10.609443 11 C s 130 -10.050757 5 C s
300 -9.679402 11 C s 276 -8.798705 10 C px
159 -8.492911 6 C s 218 -8.394291 8 C px
Vector 164 Occ=0.000000D+00 E= 7.255033D-01
MO Center= 4.5D-02, 1.4D-01, -8.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.334244 2 C s 126 5.027476 5 C s
271 4.987158 10 C s 155 -4.474221 6 C s
362 4.400708 13 O s 131 4.355661 5 C px
184 4.002278 7 C s 217 3.582156 8 C s
450 -3.480101 21 H s 10 -3.346317 1 C s
Vector 165 Occ=0.000000D+00 E= 7.416870D-01
MO Center= -3.2D-01, 4.4D-02, 2.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.842111 1 C s 43 -9.103750 2 C s
304 -8.367366 11 C s 188 6.787014 7 C s
10 -6.155819 1 C s 271 5.922901 10 C s
242 -5.763829 9 C s 217 5.170283 8 C s
362 4.719172 13 O s 160 -4.471443 6 C px
Vector 166 Occ=0.000000D+00 E= 7.522971D-01
MO Center= 6.2D-01, -1.3D-01, -9.0D-03, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.735257 2 C s 131 7.192999 5 C px
271 -6.256090 10 C s 155 5.404550 6 C s
10 -4.047050 1 C s 242 -3.872252 9 C s
159 -3.759033 6 C s 130 -3.701503 5 C s
217 3.686346 8 C s 301 3.695216 11 C px
Vector 167 Occ=0.000000D+00 E= 7.560322D-01
MO Center= 1.2D+00, -7.3D-02, 1.3D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.997397 1 C s 43 -7.050814 2 C s
217 -6.340609 8 C s 271 -5.383672 10 C s
450 5.075990 21 H s 160 4.982500 6 C px
188 -3.680388 7 C s 159 3.102854 6 C s
302 2.999898 11 C py 130 2.853848 5 C s
Vector 168 Occ=0.000000D+00 E= 7.644249D-01
MO Center= 4.4D-01, -8.7D-01, 2.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 8.512463 11 C s 188 -7.857027 7 C s
14 7.707366 1 C s 302 -7.497309 11 C py
184 6.395684 7 C s 273 -6.005864 10 C py
272 -5.570746 10 C px 43 -5.414041 2 C s
243 -5.054577 9 C px 215 -4.425783 8 C py
Vector 169 Occ=0.000000D+00 E= 7.744354D-01
MO Center= -6.5D-01, 1.5D-01, 1.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 20.790091 8 C s 159 -13.867616 6 C s
10 -13.472659 1 C s 160 -13.081741 6 C px
190 9.679240 7 C py 39 8.694214 2 C s
304 8.348714 11 C s 218 -8.016969 8 C px
189 -7.606677 7 C px 219 7.476205 8 C py
Vector 170 Occ=0.000000D+00 E= 7.845547D-01
MO Center= -5.5D-01, 3.9D-01, 8.3D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 8.699142 7 C s 304 -8.188516 11 C s
242 8.000726 9 C s 126 7.864354 5 C s
271 -7.116453 10 C s 213 -5.421953 8 C s
190 -5.264988 7 C py 132 -5.203121 5 C py
39 -5.001256 2 C s 276 -4.998062 10 C px
Vector 171 Occ=0.000000D+00 E= 8.007798D-01
MO Center= 1.3D+00, 6.9D-01, 2.8D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.585140 5 C s 242 10.476437 9 C s
159 9.608180 6 C s 188 7.970570 7 C s
271 -7.905731 10 C s 304 -7.887150 11 C s
39 7.317793 2 C s 184 7.329073 7 C s
155 -6.996141 6 C s 217 -6.356973 8 C s
Vector 172 Occ=0.000000D+00 E= 8.031351D-01
MO Center= 1.0D+00, 2.9D-01, 1.6D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -10.344583 6 C s 126 9.873404 5 C s
271 -8.163782 10 C s 14 -5.728656 1 C s
188 5.585009 7 C s 184 5.490423 7 C s
159 5.297427 6 C s 247 -5.162675 9 C px
304 -4.884000 11 C s 213 -4.820115 8 C s
Vector 173 Occ=0.000000D+00 E= 8.226240D-01
MO Center= 5.9D-01, 5.9D-01, 2.1D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 17.698727 8 C s 126 13.284467 5 C s
159 -10.440516 6 C s 160 -10.447444 6 C px
101 -9.970163 4 O s 39 8.552896 2 C s
189 -8.101503 7 C px 10 -6.763085 1 C s
271 -6.775430 10 C s 14 -6.620339 1 C s
Vector 174 Occ=0.000000D+00 E= 8.406838D-01
MO Center= -4.8D-01, 9.1D-02, 5.9D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -9.493671 10 C s 101 8.854372 4 O s
217 8.654975 8 C s 39 -5.561392 2 C s
160 -5.576900 6 C px 10 4.427858 1 C s
43 -4.287790 2 C s 185 4.185076 7 C px
41 4.079896 2 C py 156 3.971476 6 C px
Vector 175 Occ=0.000000D+00 E= 8.609593D-01
MO Center= -1.1D+00, 1.3D-01, 3.1D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.460527 2 C s 14 -6.844240 1 C s
188 5.337420 7 C s 10 5.033051 1 C s
300 -4.010915 11 C s 304 -3.646979 11 C s
40 3.439040 2 C px 271 3.358600 10 C s
242 -3.270534 9 C s 450 -2.851091 21 H s
Vector 176 Occ=0.000000D+00 E= 8.664403D-01
MO Center= -7.7D-02, -2.9D-01, 1.7D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 14.598625 8 C s 188 12.246470 7 C s
304 -10.385099 11 C s 43 -10.051891 2 C s
39 -9.324915 2 C s 160 -8.977029 6 C px
362 8.950921 13 O s 301 7.251926 11 C px
10 7.097975 1 C s 300 -4.990623 11 C s
Vector 177 Occ=0.000000D+00 E= 8.748462D-01
MO Center= -1.9D+00, 4.7D-02, -9.0D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.530482 2 C s 10 5.879244 1 C s
450 5.716448 21 H s 101 -5.436552 4 O s
14 -5.321083 1 C s 362 -4.993785 13 O s
131 4.801901 5 C px 155 3.682703 6 C s
40 3.470695 2 C px 104 3.303254 4 O pz
Vector 178 Occ=0.000000D+00 E= 8.872513D-01
MO Center= -1.0D+00, 2.8D-01, -4.9D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 -8.211122 10 C px 128 8.116206 5 C py
155 -6.703480 6 C s 217 6.611567 8 C s
242 5.605750 9 C s 159 -4.936268 6 C s
304 4.618123 11 C s 300 4.361627 11 C s
160 -4.058026 6 C px 184 3.866329 7 C s
Vector 179 Occ=0.000000D+00 E= 8.921256D-01
MO Center= 3.6D-01, -4.1D-01, 2.4D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.214484 6 C s 217 -5.207860 8 C s
14 4.877317 1 C s 159 3.729529 6 C s
160 3.714836 6 C px 126 -3.607131 5 C s
271 3.557003 10 C s 301 3.532987 11 C px
128 -3.424437 5 C py 44 3.391039 2 C px
Vector 180 Occ=0.000000D+00 E= 8.992521D-01
MO Center= 6.8D-01, 2.4D-01, 1.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 14.344118 10 C s 155 -8.213014 6 C s
300 -7.689548 11 C s 126 5.513185 5 C s
242 -5.399649 9 C s 243 5.232348 9 C px
273 -4.764553 10 C py 301 -4.697030 11 C px
131 -4.185071 5 C px 186 -4.065454 7 C py
Vector 181 Occ=0.000000D+00 E= 9.386366D-01
MO Center= 2.0D-01, 2.1D-01, 1.7D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 10.005552 8 C s 271 9.381065 10 C s
14 7.758523 1 C s 155 -7.734984 6 C s
43 -6.903251 2 C s 39 -6.557517 2 C s
128 5.830629 5 C py 101 5.407859 4 O s
188 5.382754 7 C s 160 -5.196911 6 C px
Vector 182 Occ=0.000000D+00 E= 9.557389D-01
MO Center= -8.0D-01, -5.4D-02, 8.5D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 7.409082 8 C s 188 6.444549 7 C s
160 -5.832229 6 C px 131 5.398254 5 C px
304 -4.522491 11 C s 101 -4.286444 4 O s
130 -4.045147 5 C s 276 -3.864382 10 C px
132 -3.644536 5 C py 242 3.582214 9 C s
Vector 183 Occ=0.000000D+00 E= 9.588808D-01
MO Center= 2.5D-01, 3.3D-01, 2.2D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.444053 4 O s 272 5.662901 10 C px
242 -5.612217 9 C s 14 5.364165 1 C s
243 5.089648 9 C px 128 -4.947846 5 C py
156 -4.841711 6 C px 127 4.483746 5 C px
214 -4.349029 8 C px 304 -4.188303 11 C s
Vector 184 Occ=0.000000D+00 E= 9.683234D-01
MO Center= -3.6D-01, 5.4D-01, 2.6D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.708588 5 C s 273 -7.551070 10 C py
127 6.759760 5 C px 271 -6.002272 10 C s
272 5.080042 10 C px 128 -4.969306 5 C py
188 4.406814 7 C s 362 -4.369603 13 O s
304 -3.645809 11 C s 450 3.387620 21 H s
Vector 185 Occ=0.000000D+00 E= 9.824169D-01
MO Center= 5.4D-01, 3.0D-01, 1.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -7.564249 9 C s 126 7.495906 5 C s
272 6.274695 10 C px 217 5.030755 8 C s
213 4.922084 8 C s 243 4.418616 9 C px
101 -3.990150 4 O s 188 3.751993 7 C s
160 -3.687425 6 C px 214 -3.657748 8 C px
Vector 186 Occ=0.000000D+00 E= 9.859522D-01
MO Center= -1.3D-01, 6.1D-01, 1.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.158956 5 C s 43 -7.363023 2 C s
14 6.671866 1 C s 271 -5.763434 10 C s
242 -5.485784 9 C s 128 -5.130095 5 C py
272 5.137509 10 C px 217 4.182907 8 C s
156 -4.132294 6 C px 159 -4.049289 6 C s
Vector 187 Occ=0.000000D+00 E= 1.013557D+00
MO Center= 2.1D-01, -4.1D-01, 1.6D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 10.498941 10 C px 188 6.999115 7 C s
301 -6.213441 11 C px 128 -6.074779 5 C py
101 -5.703389 4 O s 304 -5.637623 11 C s
243 5.590010 9 C px 126 5.322439 5 C s
362 -5.281955 13 O s 242 -5.234623 9 C s
Vector 188 Occ=0.000000D+00 E= 1.025646D+00
MO Center= -1.2D+00, 8.4D-02, 2.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.159948 2 C s 14 -6.859433 1 C s
39 5.066838 2 C s 300 4.545775 11 C s
126 4.272499 5 C s 304 -3.964102 11 C s
101 -3.918551 4 O s 272 3.875524 10 C px
159 3.816610 6 C s 10 -3.765022 1 C s
Vector 189 Occ=0.000000D+00 E= 1.028557D+00
MO Center= 4.2D-01, -1.6D-02, 1.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.040817 7 C s 213 -4.497838 8 C s
271 -4.269934 10 C s 242 4.122254 9 C s
300 3.999942 11 C s 214 3.638160 8 C px
155 -2.962679 6 C s 186 -2.939754 7 C py
243 -2.798282 9 C px 329 -2.409678 12 O s
Vector 190 Occ=0.000000D+00 E= 1.033578D+00
MO Center= -1.6D-01, -3.2D-01, 3.9D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 14.111731 10 C s 184 -10.051299 7 C s
126 -8.037722 5 C s 213 7.521896 8 C s
155 6.390461 6 C s 300 -6.147671 11 C s
304 -5.698394 11 C s 43 -5.527638 2 C s
242 -5.332612 9 C s 186 4.897177 7 C py
Vector 191 Occ=0.000000D+00 E= 1.036715D+00
MO Center= -2.0D-01, 3.0D-01, 7.3D-03, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 11.752589 5 C s 272 10.559998 10 C px
128 -8.635963 5 C py 242 -8.559003 9 C s
273 -8.065999 10 C py 155 6.567916 6 C s
184 -5.700049 7 C s 301 -4.149810 11 C px
243 3.565764 9 C px 186 3.491344 7 C py
Vector 192 Occ=0.000000D+00 E= 1.064065D+00
MO Center= 5.4D-01, 1.6D-01, 4.4D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.057188 5 C s 39 3.841865 2 C s
101 -3.495433 4 O s 300 -3.085975 11 C s
97 -2.614233 4 O s 155 -2.572113 6 C s
217 2.172494 8 C s 333 2.123009 12 O s
273 -2.102304 10 C py 131 1.997981 5 C px
Vector 193 Occ=0.000000D+00 E= 1.066372D+00
MO Center= 1.0D+00, -4.8D-01, 9.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 4.944225 10 C s 300 -3.851490 11 C s
217 3.288122 8 C s 101 -3.238625 4 O s
184 -2.402898 7 C s 243 2.068922 9 C px
10 1.998874 1 C s 362 1.988167 13 O s
245 1.857858 9 C pz 274 -1.853032 10 C pz
Vector 194 Occ=0.000000D+00 E= 1.081525D+00
MO Center= -9.0D-01, -2.5D-01, 1.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 5.802702 5 C px 213 4.376410 8 C s
155 3.179291 6 C s 271 -2.917219 10 C s
272 -2.817650 10 C px 184 -2.757191 7 C s
159 -2.740397 6 C s 160 -2.725769 6 C px
44 2.676045 2 C px 217 2.654523 8 C s
Vector 195 Occ=0.000000D+00 E= 1.090104D+00
MO Center= 9.1D-01, 3.9D-01, 2.3D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.404828 1 C s 43 -8.263832 2 C s
271 -6.421282 10 C s 242 6.293083 9 C s
304 -4.669674 11 C s 44 4.448797 2 C px
126 4.039201 5 C s 155 3.574145 6 C s
358 -3.448885 13 O s 188 2.505962 7 C s
Vector 196 Occ=0.000000D+00 E= 1.095430D+00
MO Center= 1.7D-01, -8.9D-01, -1.9D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 13.784177 8 C s 242 -11.837616 9 C s
159 -9.889205 6 C s 300 9.757914 11 C s
272 8.044668 10 C px 160 -6.613892 6 C px
189 -6.384400 7 C px 219 4.754001 8 C py
273 4.481909 10 C py 243 4.237783 9 C px
Vector 197 Occ=0.000000D+00 E= 1.100803D+00
MO Center= 2.6D-01, 6.4D-01, -2.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 12.785401 5 C s 155 -7.828291 6 C s
184 6.774059 7 C s 43 -6.203805 2 C s
14 6.129849 1 C s 213 -5.593417 8 C s
271 -5.375621 10 C s 273 -3.778688 10 C py
72 -3.655385 3 O s 44 3.621741 2 C px
Vector 198 Occ=0.000000D+00 E= 1.109356D+00
MO Center= -2.9D-01, 7.6D-01, -2.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.675281 5 C s 271 -5.866172 10 C s
72 -4.423348 3 O s 217 -4.233259 8 C s
184 3.883241 7 C s 14 3.579715 1 C s
159 3.385528 6 C s 155 -3.265742 6 C s
44 2.930298 2 C px 189 2.883696 7 C px
Vector 199 Occ=0.000000D+00 E= 1.118074D+00
MO Center= -9.5D-01, 6.7D-01, -3.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.546518 5 C s 273 -6.534864 10 C py
127 5.923561 5 C px 217 -4.636472 8 C s
300 -4.448302 11 C s 72 4.384865 3 O s
159 4.365662 6 C s 304 -4.034221 11 C s
155 -3.920834 6 C s 39 -3.503476 2 C s
Vector 200 Occ=0.000000D+00 E= 1.122362D+00
MO Center= -1.8D-01, 5.2D-01, -3.6D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.254882 5 C s 273 -8.594130 10 C py
271 -8.524964 10 C s 127 8.255251 5 C px
43 -7.869082 2 C s 300 -7.136571 11 C s
155 -6.673362 6 C s 14 6.453902 1 C s
157 4.312898 6 C py 362 -3.057176 13 O s
Vector 201 Occ=0.000000D+00 E= 1.135144D+00
MO Center= -1.2D-01, 1.2D-01, 3.3D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -21.964212 9 C s 213 21.296039 8 C s
184 -18.942452 7 C s 155 17.677318 6 C s
271 14.055282 10 C s 126 -10.561259 5 C s
214 -10.074669 8 C px 244 -8.465337 9 C py
186 8.348880 7 C py 127 -7.854788 5 C px
Vector 202 Occ=0.000000D+00 E= 1.143076D+00
MO Center= -5.5D-01, 1.0D+00, -3.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.934552 7 C s 10 -6.292989 1 C s
155 -5.978693 6 C s 126 5.735427 5 C s
188 4.759090 7 C s 271 -4.652431 10 C s
304 -4.125549 11 C s 213 -3.799007 8 C s
130 -3.485587 5 C s 131 3.423294 5 C px
Vector 203 Occ=0.000000D+00 E= 1.146809D+00
MO Center= -7.1D-02, -1.1D+00, -9.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -15.786945 7 C s 155 15.383034 6 C s
242 -15.187561 9 C s 213 14.933469 8 C s
271 8.317147 10 C s 126 -7.560445 5 C s
214 -7.239462 8 C px 186 6.676693 7 C py
272 5.490465 10 C px 244 -5.086931 9 C py
Vector 204 Occ=0.000000D+00 E= 1.152739D+00
MO Center= -2.7D-01, -9.0D-01, 7.0D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 10.410806 13 O s 217 8.957259 8 C s
304 8.789131 11 C s 159 -8.365508 6 C s
272 -6.298332 10 C px 126 -5.627024 5 C s
271 5.530768 10 C s 128 4.959144 5 C py
189 -4.716417 7 C px 188 -4.341130 7 C s
Vector 205 Occ=0.000000D+00 E= 1.164299D+00
MO Center= 4.1D-01, -2.7D-01, -1.1D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 13.374344 11 C s 213 -11.152803 8 C s
155 -11.064171 6 C s 271 -7.997802 10 C s
242 7.780791 9 C s 126 5.756230 5 C s
214 5.330263 8 C px 43 5.170251 2 C s
184 5.182202 7 C s 273 4.547254 10 C py
Vector 206 Occ=0.000000D+00 E= 1.173660D+00
MO Center= -1.5D+00, 4.9D-01, -1.8D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 11.979684 5 C s 242 10.479754 9 C s
213 -8.849630 8 C s 155 -8.396113 6 C s
217 7.300631 8 C s 39 5.612720 2 C s
160 -4.963104 6 C px 271 -4.691845 10 C s
244 4.601345 9 C py 159 -4.341722 6 C s
Vector 207 Occ=0.000000D+00 E= 1.177580D+00
MO Center= 2.4D-01, -1.7D+00, -1.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 10.668226 6 C s 184 -8.339761 7 C s
271 7.506837 10 C s 213 7.011774 8 C s
242 -6.149271 9 C s 333 -6.143719 12 O s
217 5.412630 8 C s 305 5.328749 11 C px
362 4.846750 13 O s 159 -4.274368 6 C s
Vector 208 Occ=0.000000D+00 E= 1.190826D+00
MO Center= -4.6D-01, -4.8D-01, -1.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 15.065424 6 C s 126 -12.189677 5 C s
242 -12.158484 9 C s 213 11.518721 8 C s
184 -11.254323 7 C s 271 9.595481 10 C s
157 -6.570207 6 C py 186 6.217732 7 C py
188 -5.761903 7 C s 214 -5.071526 8 C px
Vector 209 Occ=0.000000D+00 E= 1.198017D+00
MO Center= 2.4D-01, -1.1D+00, -3.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 21.258591 9 C s 155 -19.199182 6 C s
184 16.906135 7 C s 271 -14.678174 10 C s
213 -12.695065 8 C s 126 9.875004 5 C s
127 8.390838 5 C px 272 -8.206799 10 C px
243 -7.216892 9 C px 304 7.010525 11 C s
Vector 210 Occ=0.000000D+00 E= 1.201574D+00
MO Center= 8.6D-01, -2.1D-01, 6.4D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 6.452066 10 C s 242 -6.076007 9 C s
184 -5.573969 7 C s 213 -5.346447 8 C s
156 4.259654 6 C px 243 4.163577 9 C px
155 4.046480 6 C s 238 3.651999 9 C s
215 3.118644 8 C py 273 3.108244 10 C py
Vector 211 Occ=0.000000D+00 E= 1.209336D+00
MO Center= -6.0D-03, -1.6D-01, -8.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -11.396090 9 C s 155 10.376016 6 C s
271 -6.531815 10 C s 272 6.463876 10 C px
128 -5.322320 5 C py 39 -5.160789 2 C s
304 -4.688351 11 C s 14 -4.516645 1 C s
43 4.411285 2 C s 126 -4.212353 5 C s
Vector 212 Occ=0.000000D+00 E= 1.221587D+00
MO Center= -1.4D+00, 6.8D-01, -2.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.469655 1 C s 43 -12.379825 2 C s
217 8.962466 8 C s 126 7.633364 5 C s
184 7.626854 7 C s 271 -6.242019 10 C s
273 -5.270520 10 C py 128 -5.168421 5 C py
159 -4.654372 6 C s 68 -4.514629 3 O s
Vector 213 Occ=0.000000D+00 E= 1.227125D+00
MO Center= 4.7D-01, 4.6D-01, 1.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 22.906990 5 C s 213 -22.991255 8 C s
184 17.675698 7 C s 273 -10.363419 10 C py
242 9.371365 9 C s 214 8.257855 8 C px
186 -8.033371 7 C py 244 7.936833 9 C py
271 -7.557851 10 C s 155 -6.728922 6 C s
Vector 214 Occ=0.000000D+00 E= 1.237440D+00
MO Center= -5.9D-01, 7.3D-01, 5.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 11.118300 5 C s 14 10.597031 1 C s
300 -7.960025 11 C s 213 -7.657355 8 C s
43 -6.263889 2 C s 242 5.674441 9 C s
217 5.340199 8 C s 44 4.648184 2 C px
273 -4.492187 10 C py 39 3.259339 2 C s
Vector 215 Occ=0.000000D+00 E= 1.237821D+00
MO Center= -3.0D-01, 1.2D-01, -8.9D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 25.597767 10 C s 184 -21.040576 7 C s
126 -20.276371 5 C s 213 19.938452 8 C s
155 18.143949 6 C s 242 -15.650413 9 C s
214 -8.833564 8 C px 127 -7.136226 5 C px
186 7.027632 7 C py 244 -6.928002 9 C py
Vector 216 Occ=0.000000D+00 E= 1.252364D+00
MO Center= -2.4D-01, 3.8D-01, -1.1D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 17.215945 5 C s 273 -13.807700 10 C py
300 -12.107984 11 C s 155 -9.613413 6 C s
213 -8.900216 8 C s 127 8.253299 5 C px
242 7.307156 9 C s 39 -6.999915 2 C s
302 -6.277346 11 C py 188 6.155185 7 C s
Vector 217 Occ=0.000000D+00 E= 1.270271D+00
MO Center= -4.1D-01, -1.2D-02, 3.1D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.699256 8 C s 126 5.202550 5 C s
217 -4.660382 8 C s 159 4.286137 6 C s
450 -4.204649 21 H s 10 -3.968276 1 C s
304 -3.918558 11 C s 300 -3.686606 11 C s
128 -3.442860 5 C py 188 3.118644 7 C s
Vector 218 Occ=0.000000D+00 E= 1.275432D+00
MO Center= 4.5D-01, 5.9D-01, 1.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 12.050557 7 C s 155 -8.866978 6 C s
271 -7.494902 10 C s 14 7.050421 1 C s
10 5.778945 1 C s 156 -5.683505 6 C px
188 -5.589257 7 C s 217 -5.537403 8 C s
185 -4.638594 7 C px 243 -4.362725 9 C px
Vector 219 Occ=0.000000D+00 E= 1.287122D+00
MO Center= 2.3D-01, 4.6D-01, 2.6D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.262760 1 C s 242 8.043764 9 C s
43 -4.997647 2 C s 217 -5.012399 8 C s
44 4.961900 2 C px 155 -4.971059 6 C s
215 4.417037 8 C py 127 3.854267 5 C px
185 -3.832567 7 C px 39 -3.526520 2 C s
Vector 220 Occ=0.000000D+00 E= 1.299346D+00
MO Center= 9.7D-02, -3.4D-01, 1.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 14.156704 7 C s 304 -11.918569 11 C s
271 10.816023 10 C s 184 -8.390886 7 C s
128 6.995558 5 C py 277 -6.620715 10 C py
155 -5.822156 6 C s 213 5.698869 8 C s
219 -5.600642 8 C py 246 -5.592574 9 C s
Vector 221 Occ=0.000000D+00 E= 1.305224D+00
MO Center= 7.5D-01, 3.2D-01, 6.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.117645 5 C s 271 -9.002232 10 C s
39 -7.609445 2 C s 213 -7.374165 8 C s
215 7.114933 8 C py 244 6.603021 9 C py
242 5.828063 9 C s 272 5.508530 10 C px
188 5.450926 7 C s 185 -5.353953 7 C px
Vector 222 Occ=0.000000D+00 E= 1.320931D+00
MO Center= 6.3D-01, -4.2D-01, 1.5D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 19.846952 5 C s 271 -15.046329 10 C s
300 -14.951917 11 C s 242 9.704086 9 C s
217 -9.645873 8 C s 159 9.549508 6 C s
273 -8.115122 10 C py 14 -7.386419 1 C s
188 6.934158 7 C s 219 -6.060092 8 C py
Vector 223 Occ=0.000000D+00 E= 1.326216D+00
MO Center= 7.4D-01, 4.8D-01, 2.3D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 16.254859 5 C s 271 -6.074874 10 C s
217 -6.038417 8 C s 10 -4.356084 1 C s
101 -4.253696 4 O s 159 4.182391 6 C s
128 -4.119240 5 C py 329 -4.086903 12 O s
242 -3.811843 9 C s 273 -3.726847 10 C py
Vector 224 Occ=0.000000D+00 E= 1.335444D+00
MO Center= 8.9D-01, 5.3D-01, 2.7D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 10.845629 6 C s 184 -10.580194 7 C s
213 8.189634 8 C s 43 -6.152093 2 C s
39 -6.001869 2 C s 14 5.467910 1 C s
128 -4.668133 5 C py 127 -4.590748 5 C px
186 3.937398 7 C py 304 -3.783917 11 C s
Vector 225 Occ=0.000000D+00 E= 1.342621D+00
MO Center= 1.4D-02, 3.6D-01, 2.1D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -19.638447 10 C s 126 18.516800 5 C s
184 16.479062 7 C s 127 15.883371 5 C px
273 -12.918886 10 C py 213 -12.454591 8 C s
155 -12.322067 6 C s 39 8.255802 2 C s
97 7.758159 4 O s 156 -7.644885 6 C px
Vector 226 Occ=0.000000D+00 E= 1.355390D+00
MO Center= -1.0D+00, 5.9D-01, -3.5D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 6.469800 10 C s 39 -5.111001 2 C s
304 -4.200791 11 C s 159 4.005574 6 C s
217 -3.989314 8 C s 127 -3.693059 5 C px
14 -3.644006 1 C s 126 -3.628916 5 C s
131 -3.525514 5 C px 10 -3.101719 1 C s
Vector 227 Occ=0.000000D+00 E= 1.357840D+00
MO Center= 9.3D-01, 5.3D-01, 1.5D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.269149 7 C s 188 -4.809656 7 C s
213 4.095320 8 C s 97 -4.014607 4 O s
156 -4.018343 6 C px 304 4.003452 11 C s
217 -3.885819 8 C s 155 3.670209 6 C s
242 -3.586945 9 C s 244 -3.427375 9 C py
Vector 228 Occ=0.000000D+00 E= 1.366487D+00
MO Center= 1.3D+00, 5.9D-01, 3.2D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -11.871939 9 C s 213 11.607103 8 C s
155 -7.530554 6 C s 14 -6.102168 1 C s
43 5.339033 2 C s 244 -5.182661 9 C py
10 -4.896443 1 C s 300 4.610569 11 C s
39 -3.831002 2 C s 215 -3.719520 8 C py
Vector 229 Occ=0.000000D+00 E= 1.374150D+00
MO Center= 7.3D-01, 4.9D-01, 1.4D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 11.022964 10 C s 155 -6.054445 6 C s
300 -5.192747 11 C s 156 -4.732510 6 C px
39 4.456918 2 C s 185 -4.450916 7 C px
217 -3.861909 8 C s 242 -3.658220 9 C s
184 3.547889 7 C s 159 3.271383 6 C s
Vector 230 Occ=0.000000D+00 E= 1.385532D+00
MO Center= 7.9D-01, 6.9D-02, 1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 10.351431 7 C s 215 10.027107 8 C py
213 -9.683620 8 C s 185 -9.608384 7 C px
156 -9.213293 6 C px 244 8.392362 9 C py
242 8.159177 9 C s 273 -8.103073 10 C py
217 -7.570369 8 C s 159 6.702709 6 C s
Vector 231 Occ=0.000000D+00 E= 1.401633D+00
MO Center= 4.4D-01, 2.0D-01, 1.4D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 19.514887 10 C s 242 -13.944085 9 C s
155 -13.206956 6 C s 126 7.742738 5 C s
217 -7.152858 8 C s 243 6.537844 9 C px
273 6.176495 10 C py 101 -5.550671 4 O s
128 5.344549 5 C py 188 -5.223181 7 C s
Vector 232 Occ=0.000000D+00 E= 1.410467D+00
MO Center= 8.6D-02, -1.4D-02, 9.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.378666 7 C s 39 -7.068067 2 C s
128 -4.619496 5 C py 188 -4.329844 7 C s
271 4.185686 10 C s 272 4.091023 10 C px
14 3.988348 1 C s 248 3.625052 9 C py
217 -3.404332 8 C s 180 -3.258891 7 C s
Vector 233 Occ=0.000000D+00 E= 1.417689D+00
MO Center= -4.1D-01, 9.2D-01, -1.0D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 13.078006 8 C s 155 11.738816 6 C s
242 -11.195791 9 C s 39 8.521672 2 C s
184 -6.696461 7 C s 186 6.472441 7 C py
128 -6.137798 5 C py 272 5.690881 10 C px
43 -5.278723 2 C s 157 -5.251429 6 C py
Vector 234 Occ=0.000000D+00 E= 1.424943D+00
MO Center= 2.6D-01, -7.8D-02, 4.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 12.838382 8 C s 242 -11.903326 9 C s
126 10.938159 5 C s 184 -10.448258 7 C s
214 -5.684647 8 C px 272 4.474964 10 C px
39 -3.502968 2 C s 186 3.477224 7 C py
218 -3.106202 8 C px 273 -3.102574 10 C py
Vector 235 Occ=0.000000D+00 E= 1.432130D+00
MO Center= -1.5D+00, 7.7D-01, 5.0D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.873923 8 C s 271 -5.706536 10 C s
10 5.253685 1 C s 272 -5.260624 10 C px
14 5.212788 1 C s 126 4.757113 5 C s
184 -3.349145 7 C s 243 -3.197046 9 C px
358 3.181419 13 O s 39 -3.050111 2 C s
Vector 236 Occ=0.000000D+00 E= 1.434361D+00
MO Center= -1.6D+00, 4.7D-01, -4.9D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -9.617952 8 C s 184 8.855981 7 C s
271 7.371682 10 C s 273 5.588600 10 C py
127 -4.940675 5 C px 217 4.950889 8 C s
128 4.298543 5 C py 97 -4.111374 4 O s
186 -3.946301 7 C py 215 -3.873656 8 C py
Vector 237 Occ=0.000000D+00 E= 1.444021D+00
MO Center= 7.8D-01, 4.4D-01, 1.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.529373 6 C s 184 -7.079313 7 C s
242 -5.954696 9 C s 218 -5.781817 8 C px
43 -5.551765 2 C s 185 5.495557 7 C px
156 5.435467 6 C px 14 4.535221 1 C s
213 -4.209951 8 C s 217 4.019746 8 C s
Vector 238 Occ=0.000000D+00 E= 1.452435D+00
MO Center= -5.4D-01, 2.9D-01, 1.6D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 11.928272 8 C s 242 -9.845360 9 C s
39 -8.704060 2 C s 43 -8.214156 2 C s
14 7.999901 1 C s 271 7.736006 10 C s
300 -7.355379 11 C s 159 -6.738036 6 C s
213 6.261458 8 C s 272 6.263473 10 C px
Vector 239 Occ=0.000000D+00 E= 1.456372D+00
MO Center= -1.1D+00, 6.5D-01, 9.7D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 7.463502 9 C s 43 -6.808233 2 C s
39 -6.748938 2 C s 272 -6.284028 10 C px
300 6.023550 11 C s 14 5.629945 1 C s
10 4.763333 1 C s 127 -4.050061 5 C px
128 3.934166 5 C py 243 -3.701021 9 C px
Vector 240 Occ=0.000000D+00 E= 1.468238D+00
MO Center= -1.6D+00, 7.3D-01, -9.4D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 7.160781 10 C s 68 6.338636 3 O s
40 -4.422544 2 C px 242 -4.431710 9 C s
6 -4.279474 1 C s 304 4.062660 11 C s
126 3.861348 5 C s 215 -3.830781 8 C py
10 3.774959 1 C s 29 -3.479573 1 C dzz
Vector 241 Occ=0.000000D+00 E= 1.483013D+00
MO Center= 1.8D-01, 4.1D-01, 1.7D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 7.600247 9 C s 128 -6.990989 5 C py
271 -6.554361 10 C s 39 -6.358149 2 C s
184 -6.206026 7 C s 126 -5.509537 5 C s
215 5.190819 8 C py 156 -4.647998 6 C px
185 -4.284602 7 C px 157 -4.261185 6 C py
Vector 242 Occ=0.000000D+00 E= 1.517178D+00
MO Center= 4.2D-01, 6.3D-01, 2.6D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 29.400398 5 C s 271 -25.491935 10 C s
155 -23.445997 6 C s 242 14.400172 9 C s
184 12.400536 7 C s 213 -10.428160 8 C s
304 -8.886458 11 C s 188 8.617711 7 C s
159 8.319270 6 C s 190 -7.630779 7 C py
Vector 243 Occ=0.000000D+00 E= 1.520074D+00
MO Center= 4.4D-02, 5.6D-01, -4.0D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 14.200347 5 C s 271 -12.776888 10 C s
300 11.571812 11 C s 39 11.051214 2 C s
14 -10.601608 1 C s 242 8.557479 9 C s
43 8.271197 2 C s 155 -8.286704 6 C s
101 -7.396389 4 O s 10 -6.107360 1 C s
Vector 244 Occ=0.000000D+00 E= 1.524182D+00
MO Center= 9.3D-01, 1.4D+00, 3.2D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 12.602234 7 C s 155 -11.130891 6 C s
213 -10.670290 8 C s 126 9.918590 5 C s
271 -7.140016 10 C s 272 6.593753 10 C px
128 -5.858851 5 C py 304 4.997461 11 C s
39 4.766035 2 C s 131 -4.129591 5 C px
Vector 245 Occ=0.000000D+00 E= 1.545665D+00
MO Center= 2.0D-01, -3.1D-01, 5.7D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 18.658286 5 C s 271 -11.451945 10 C s
300 9.637495 11 C s 273 -7.088639 10 C py
128 -6.816377 5 C py 362 -6.658244 13 O s
10 -6.391835 1 C s 272 6.269249 10 C px
301 -5.301567 11 C px 329 5.244180 12 O s
Vector 246 Occ=0.000000D+00 E= 1.554631D+00
MO Center= -1.6D-01, -8.3D-02, -1.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 20.737545 5 C s 271 -18.546502 10 C s
242 16.487185 9 C s 213 -12.152612 8 C s
155 -11.567407 6 C s 273 -11.199427 10 C py
127 10.955044 5 C px 184 10.953285 7 C s
10 8.874355 1 C s 14 5.971576 1 C s
Vector 247 Occ=0.000000D+00 E= 1.560962D+00
MO Center= 2.0D-01, 6.6D-01, 8.5D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 11.256132 5 C s 271 -10.038997 10 C s
188 9.456381 7 C s 272 9.250658 10 C px
304 -7.878287 11 C s 128 -6.396835 5 C py
39 6.353287 2 C s 10 -6.167634 1 C s
160 -5.584337 6 C px 14 -5.409176 1 C s
Vector 248 Occ=0.000000D+00 E= 1.566257D+00
MO Center= -1.4D+00, 4.0D-01, 2.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.852053 1 C s 43 -10.608470 2 C s
155 10.157912 6 C s 217 9.794401 8 C s
272 7.902454 10 C px 128 -7.615289 5 C py
159 -6.505494 6 C s 160 -5.601304 6 C px
127 -4.235188 5 C px 131 4.059043 5 C px
Vector 249 Occ=0.000000D+00 E= 1.587384D+00
MO Center= 3.9D-01, -4.0D-01, 1.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 15.623978 9 C s 217 15.276057 8 C s
213 -11.415424 8 C s 273 10.930823 10 C py
159 -10.607451 6 C s 160 -9.590883 6 C px
184 8.612798 7 C s 14 -7.885968 1 C s
128 6.914020 5 C py 127 -6.767196 5 C px
Vector 250 Occ=0.000000D+00 E= 1.606043D+00
MO Center= -9.8D-01, 4.8D-02, 6.9D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 14.165111 10 C px 128 -12.317454 5 C py
126 11.585842 5 C s 242 -8.189627 9 C s
39 -8.085125 2 C s 273 -7.931254 10 C py
14 -7.578357 1 C s 271 -7.308744 10 C s
243 6.552499 9 C px 217 -6.209626 8 C s
Vector 251 Occ=0.000000D+00 E= 1.632816D+00
MO Center= -4.9D-01, -4.2D-01, -1.7D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 18.179124 6 C s 126 -14.457058 5 C s
184 -12.972363 7 C s 242 -12.636547 9 C s
213 10.851035 8 C s 271 8.323491 10 C s
127 -8.045493 5 C px 10 7.999228 1 C s
97 -7.491691 4 O s 272 6.422195 10 C px
Vector 252 Occ=0.000000D+00 E= 1.645957D+00
MO Center= 2.8D-01, -8.8D-01, -1.1D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.305195 1 C s 271 -4.646525 10 C s
300 4.489228 11 C s 97 -3.263295 4 O s
184 -3.228065 7 C s 329 3.156630 12 O s
101 -2.932139 4 O s 40 2.844413 2 C px
302 2.644273 11 C py 14 -2.407580 1 C s
Vector 253 Occ=0.000000D+00 E= 1.657023D+00
MO Center= 1.0D+00, -9.3D-01, -5.6D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 10.439888 10 C px 242 -9.125698 9 C s
271 8.792123 10 C s 128 -8.656674 5 C py
243 7.555749 9 C px 155 7.332540 6 C s
126 -5.981376 5 C s 300 -5.529100 11 C s
157 -5.394195 6 C py 213 5.089779 8 C s
Vector 254 Occ=0.000000D+00 E= 1.675942D+00
MO Center= 4.8D-01, 4.0D-01, 1.6D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.102133 5 C s 271 -10.981129 10 C s
272 7.184685 10 C px 128 -5.479696 5 C py
302 4.873589 11 C py 10 -3.702699 1 C s
184 3.579389 7 C s 39 3.435732 2 C s
329 3.141162 12 O s 242 -2.812842 9 C s
Vector 255 Occ=0.000000D+00 E= 1.691543D+00
MO Center= 9.3D-01, 5.4D-01, 2.6D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
273 7.512118 10 C py 14 -5.128993 1 C s
128 5.129906 5 C py 43 5.073030 2 C s
127 -4.880025 5 C px 271 4.499057 10 C s
156 4.411604 6 C px 126 -4.311217 5 C s
300 4.251343 11 C s 185 2.924487 7 C px
Vector 256 Occ=0.000000D+00 E= 1.711186D+00
MO Center= -1.1D+00, 4.1D-01, -6.7D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.328717 2 C s 126 6.889635 5 C s
101 -6.823946 4 O s 10 -6.049901 1 C s
35 -4.893006 2 C s 6 4.803929 1 C s
304 -4.826130 11 C s 188 4.646482 7 C s
14 3.881984 1 C s 58 -3.799154 2 C dzz
Vector 257 Occ=0.000000D+00 E= 1.731939D+00
MO Center= -6.5D-01, 2.0D-01, 2.0D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 11.564660 5 C s 271 -8.693183 10 C s
217 6.741084 8 C s 184 6.657728 7 C s
155 -6.225235 6 C s 160 -6.092550 6 C px
242 5.443523 9 C s 39 4.938740 2 C s
188 4.539423 7 C s 127 4.474316 5 C px
Vector 258 Occ=0.000000D+00 E= 1.770319D+00
MO Center= 7.0D-01, 5.9D-01, 2.2D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 -5.732829 5 C px 39 5.553746 2 C s
273 4.765915 10 C py 101 -4.537965 4 O s
97 -4.148381 4 O s 14 -3.521786 1 C s
155 3.536186 6 C s 43 3.407750 2 C s
300 2.887066 11 C s 439 2.788741 20 H s
Vector 259 Occ=0.000000D+00 E= 1.785479D+00
MO Center= -6.2D-01, -2.1D-01, -8.0D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 4.102339 10 C s 43 -2.968425 2 C s
155 2.621863 6 C s 128 2.320185 5 C py
10 2.234267 1 C s 169 -2.029947 6 C dxx
101 -2.018332 4 O s 14 1.953420 1 C s
213 1.820304 8 C s 304 -1.720077 11 C s
Vector 260 Occ=0.000000D+00 E= 1.830665D+00
MO Center= -1.0D+00, 7.4D-01, -3.2D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 5.723871 9 C s 272 -5.096822 10 C px
128 4.030411 5 C py 271 -3.361668 10 C s
126 2.871844 5 C s 243 -2.849888 9 C px
39 -2.726541 2 C s 301 2.407220 11 C px
6 -2.351599 1 C s 14 2.356832 1 C s
Vector 261 Occ=0.000000D+00 E= 1.855931D+00
MO Center= -2.8D-01, -1.0D+00, -8.2D-03, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.067567 5 C s 155 -4.620234 6 C s
128 4.482805 5 C py 217 3.925094 8 C s
39 3.275860 2 C s 157 3.172653 6 C py
159 -2.923444 6 C s 300 2.817996 11 C s
14 -2.785888 1 C s 362 -2.794212 13 O s
Vector 262 Occ=0.000000D+00 E= 1.890633D+00
MO Center= -6.1D-01, -3.0D-01, -2.6D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.286413 4 O s 217 5.249496 8 C s
126 -4.381991 5 C s 160 -3.912715 6 C px
450 -3.782611 21 H s 188 3.709605 7 C s
271 3.552507 10 C s 362 3.488936 13 O s
300 -3.287162 11 C s 43 -3.134361 2 C s
Vector 263 Occ=0.000000D+00 E= 1.927534D+00
MO Center= 1.5D+00, 1.9D-01, 2.5D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 7.232722 10 C px 128 -6.205796 5 C py
126 5.982310 5 C s 273 -4.648562 10 C py
185 -4.269228 7 C px 242 -4.248306 9 C s
271 -4.213548 10 C s 156 -4.089071 6 C px
213 4.064277 8 C s 243 3.958214 9 C px
Vector 264 Occ=0.000000D+00 E= 1.956706D+00
MO Center= 7.4D-01, -3.8D-01, -6.3D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 5.648083 9 C s 215 3.514090 8 C py
273 -3.387060 10 C py 185 -3.177698 7 C px
228 3.021055 8 C dxy 213 -2.936223 8 C s
155 -2.802947 6 C s 244 2.562866 9 C py
317 -2.440518 11 C dyy 314 -2.376610 11 C dxx
Vector 265 Occ=0.000000D+00 E= 1.983095D+00
MO Center= 1.2D+00, -6.1D-01, 1.0D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 8.092719 9 C s 213 -5.637749 8 C s
271 -5.463581 10 C s 257 5.397367 9 C dxy
286 4.113141 10 C dxy 273 -3.487771 10 C py
228 3.254981 8 C dxy 126 3.102170 5 C s
244 3.096997 9 C py 256 2.677045 9 C dxx
Vector 266 Occ=0.000000D+00 E= 2.026524D+00
MO Center= 1.5D+00, 1.4D+00, 4.5D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 13.119790 7 C s 155 -10.377622 6 C s
213 -9.977798 8 C s 242 7.987962 9 C s
199 -5.986352 7 C dxy 127 5.221019 5 C px
170 -5.108139 6 C dxy 214 5.113832 8 C px
156 -4.742057 6 C px 272 -4.675609 10 C px
Vector 267 Occ=0.000000D+00 E= 2.040735D+00
MO Center= 1.6D+00, -1.4D-01, 1.1D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 5.001188 8 C s 286 3.261037 10 C dxy
213 3.091689 8 C s 159 -2.860354 6 C s
155 -2.686538 6 C s 256 -2.686862 9 C dxx
257 2.337192 9 C dxy 160 -2.216334 6 C px
230 2.188315 8 C dyy 244 -2.080783 9 C py
Vector 268 Occ=0.000000D+00 E= 2.043163D+00
MO Center= -1.0D+00, 8.4D-01, -2.2D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.454573 6 C s 128 -5.031562 5 C py
242 -4.954341 9 C s 213 4.623983 8 C s
272 3.815634 10 C px 126 -3.691124 5 C s
157 -3.280885 6 C py 184 -3.222637 7 C s
304 -3.006064 11 C s 217 -2.462005 8 C s
Vector 269 Occ=0.000000D+00 E= 2.075950D+00
MO Center= -1.0D+00, -2.0D-01, -2.2D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 1.994936 10 C dxx 271 1.882550 10 C s
213 1.745109 8 C s 143 -1.636432 5 C dyy
362 -1.570107 13 O s 242 -1.473602 9 C s
128 1.432507 5 C py 101 1.412600 4 O s
316 1.381379 11 C dxz 217 -1.323595 8 C s
Vector 270 Occ=0.000000D+00 E= 2.092985D+00
MO Center= 3.8D-01, -5.8D-01, 1.6D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 8.400156 6 C s 213 7.432971 8 C s
184 -7.325782 7 C s 242 -7.010613 9 C s
300 6.088944 11 C s 127 -5.175252 5 C px
288 4.528958 10 C dyy 238 -4.496107 9 C s
285 4.460282 10 C dxx 272 4.374253 10 C px
Vector 271 Occ=0.000000D+00 E= 2.125315D+00
MO Center= -1.1D+00, 2.1D-01, -3.2D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.142108 8 C s 97 4.893680 4 O s
160 -4.104468 6 C px 101 3.590432 4 O s
159 -3.371473 6 C s 10 -3.279888 1 C s
188 2.683678 7 C s 54 2.667249 2 C dxy
99 2.388531 4 O py 126 2.382485 5 C s
Vector 272 Occ=0.000000D+00 E= 2.164719D+00
MO Center= -2.9D-01, -6.1D-01, 1.5D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
273 4.791507 10 C py 271 4.664591 10 C s
128 4.574630 5 C py 439 4.120381 20 H s
288 4.093120 10 C dyy 127 -3.847131 5 C px
259 -3.824480 9 C dyy 126 -3.513088 5 C s
227 3.217426 8 C dxx 140 -2.963760 5 C dxx
Vector 273 Occ=0.000000D+00 E= 2.202834D+00
MO Center= 2.6D-01, -1.8D+00, -1.2D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 3.303565 11 C s 97 3.027715 4 O s
273 3.001542 10 C py 127 -2.392644 5 C px
131 -2.369379 5 C px 140 -2.235170 5 C dxx
172 2.180656 6 C dyy 288 2.138536 10 C dyy
40 -2.100383 2 C px 122 -2.103297 5 C s
Vector 274 Occ=0.000000D+00 E= 2.209888D+00
MO Center= 3.8D-01, 3.7D-01, 2.9D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 5.637910 6 C s 180 -5.543861 7 C s
409 -5.388486 17 H s 169 5.332068 6 C dxx
201 -5.079739 7 C dyy 419 4.890303 18 H s
172 4.700240 6 C dyy 97 4.616169 4 O s
126 3.993107 5 C s 257 -3.998150 9 C dxy
Vector 275 Occ=0.000000D+00 E= 2.272284D+00
MO Center= 8.0D-01, 3.7D-01, 3.3D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 10.175513 8 C dxx 429 -9.072225 19 H s
209 7.513993 8 C s 439 6.625887 20 H s
259 -6.215705 9 C dyy 238 -5.520912 9 C s
201 -5.482812 7 C dyy 419 4.958104 18 H s
180 -4.894940 7 C s 213 -4.692512 8 C s
Vector 276 Occ=0.000000D+00 E= 2.292246D+00
MO Center= 1.6D-02, 3.9D-02, 2.1D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
419 -6.977353 18 H s 201 6.731211 7 C dyy
227 -6.272905 8 C dxx 180 5.765787 7 C s
429 5.386749 19 H s 43 5.312450 2 C s
209 -4.924296 8 C s 199 4.633640 7 C dxy
14 -4.410879 1 C s 151 -4.405472 6 C s
Vector 277 Occ=0.000000D+00 E= 2.379621D+00
MO Center= 5.0D-01, -2.7D-01, 2.4D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 10.888871 6 C dxy 419 -9.913408 18 H s
184 -9.473058 7 C s 199 9.411062 7 C dxy
409 8.943898 17 H s 227 -8.449479 8 C dxx
429 8.229537 19 H s 201 7.751135 7 C dyy
213 7.282754 8 C s 257 -7.028622 9 C dxy
Vector 278 Occ=0.000000D+00 E= 2.398751D+00
MO Center= -3.8D-01, -1.3D+00, 8.9D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 11.500691 13 O s 449 -6.103319 21 H s
97 -4.963211 4 O s 360 4.723018 13 O py
242 4.620828 9 C s 213 -3.693602 8 C s
271 3.602638 10 C s 439 3.529005 20 H s
227 3.211908 8 C dxx 429 -3.169395 19 H s
Vector 279 Occ=0.000000D+00 E= 2.455422D+00
MO Center= -4.3D-01, -3.0D-01, 1.5D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.199760 5 C s 213 -7.245836 8 C s
184 7.175980 7 C s 170 -6.452153 6 C dxy
199 -5.511648 7 C dxy 419 5.273464 18 H s
257 5.111978 9 C dxy 155 -5.049782 6 C s
429 -4.885614 19 H s 409 -4.808373 17 H s
Vector 280 Occ=0.000000D+00 E= 2.478542D+00
MO Center= -1.3D-01, -8.9D-01, 1.3D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 5.890735 9 C dxy 286 5.819307 10 C dxy
358 4.609329 13 O s 242 3.672915 9 C s
439 3.548774 20 H s 14 3.331319 1 C s
126 -3.319400 5 C s 301 2.673066 11 C px
97 2.619111 4 O s 98 2.585250 4 O px
Vector 281 Occ=0.000000D+00 E= 2.506893D+00
MO Center= -1.1D+00, 4.0D-01, -5.8D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.301706 4 O s 155 -8.810296 6 C s
358 7.387856 13 O s 127 6.452978 5 C px
170 -5.279833 6 C dxy 184 5.104105 7 C s
409 -5.109274 17 H s 242 5.041955 9 C s
273 -4.664782 10 C py 140 -4.306045 5 C dxx
Vector 282 Occ=0.000000D+00 E= 2.587074D+00
MO Center= -6.3D-01, 3.6D-01, -7.0D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.427539 3 O s 329 5.361396 12 O s
242 4.467486 9 C s 213 -3.805193 8 C s
217 -3.725157 8 C s 227 3.443313 8 C dxx
184 3.351120 7 C s 238 -3.115788 9 C s
155 -3.078156 6 C s 35 -3.055438 2 C s
Vector 283 Occ=0.000000D+00 E= 2.618032D+00
MO Center= 9.0D-02, -1.0D+00, -4.9D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 8.917457 12 O s 68 -6.756095 3 O s
43 -4.877338 2 C s 126 4.483546 5 C s
14 4.001178 1 C s 213 -3.980872 8 C s
227 3.739208 8 C dxx 302 3.739855 11 C py
439 3.627456 20 H s 257 3.419775 9 C dxy
Vector 284 Occ=0.000000D+00 E= 2.635140D+00
MO Center= -1.3D+00, 6.1D-01, -1.9D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.300021 3 O s 155 3.316501 6 C s
358 -3.160066 13 O s 14 3.112381 1 C s
170 2.919072 6 C dxy 242 -2.844895 9 C s
272 2.857385 10 C px 141 2.811076 5 C dxy
140 2.523432 5 C dxx 409 2.482309 17 H s
Vector 285 Occ=0.000000D+00 E= 2.665622D+00
MO Center= 5.8D-01, -9.3D-01, -1.0D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 5.963576 12 O s 126 4.138057 5 C s
314 -3.456513 11 C dxx 140 -3.131916 5 C dxx
217 3.127412 8 C s 296 -2.883407 11 C s
331 2.730326 12 O py 159 -2.430518 6 C s
242 -2.392401 9 C s 301 -2.335809 11 C px
Vector 286 Occ=0.000000D+00 E= 2.684365D+00
MO Center= 1.4D+00, -2.5D-01, 1.3D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 -2.602172 12 O s 217 -2.522383 8 C s
14 2.468898 1 C s 314 2.301425 11 C dxx
126 -2.268118 5 C s 286 2.076430 10 C dxy
44 1.832223 2 C px 257 1.767338 9 C dxy
429 -1.716818 19 H s 302 -1.706950 11 C py
Vector 287 Occ=0.000000D+00 E= 2.710445D+00
MO Center= -4.5D-01, -1.1D+00, 7.0D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
450 4.215963 21 H s 315 -4.164843 11 C dxy
304 4.134822 11 C s 362 -3.739215 13 O s
188 -3.315903 7 C s 449 -2.802453 21 H s
68 2.448449 3 O s 285 -2.168561 10 C dxx
141 2.117751 5 C dxy 217 -1.991096 8 C s
Vector 288 Occ=0.000000D+00 E= 2.778189D+00
MO Center= -2.4D+00, 2.3D-01, 1.2D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 3.022115 8 C s 358 -2.852415 13 O s
304 -2.792180 11 C s 379 -2.751410 14 H s
188 2.656306 7 C s 362 2.559853 13 O s
131 2.377110 5 C px 130 -2.094097 5 C s
160 -1.948122 6 C px 389 1.953661 15 H s
Vector 289 Occ=0.000000D+00 E= 2.825427D+00
MO Center= 1.8D+00, 1.0D+00, 3.4D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 1.933633 8 C s 159 -1.272529 6 C s
160 -1.277227 6 C px 183 -1.163223 7 C pz
39 -1.080234 2 C s 179 0.868386 7 C pz
241 0.863023 9 C pz 161 -0.812628 6 C py
131 0.805163 5 C px 189 -0.788130 7 C px
Vector 290 Occ=0.000000D+00 E= 2.835398D+00
MO Center= -2.6D-01, 6.3D-01, -6.8D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 5.919347 8 C s 159 -4.155450 6 C s
14 3.673598 1 C s 160 -3.306539 6 C px
131 3.189846 5 C px 97 -2.989479 4 O s
43 -2.571324 2 C s 399 -2.455761 16 H s
189 -2.403867 7 C px 190 2.231396 7 C py
Vector 291 Occ=0.000000D+00 E= 2.844798D+00
MO Center= -2.5D-01, 8.0D-01, -6.5D-03, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.653105 8 C s 159 -4.611319 6 C s
43 -3.820435 2 C s 160 -3.419871 6 C px
189 -2.853835 7 C px 399 -2.709098 16 H s
14 2.548234 1 C s 190 2.491908 7 C py
161 -2.085122 6 C py 213 2.034052 8 C s
Vector 292 Occ=0.000000D+00 E= 2.864354D+00
MO Center= 4.3D-01, -4.0D-01, 2.0D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 3.746906 8 C s 43 -3.377606 2 C s
14 3.226829 1 C s 358 2.771981 13 O s
450 -2.375607 21 H s 155 2.272382 6 C s
188 2.201102 7 C s 429 2.104410 19 H s
304 -2.034684 11 C s 273 -1.910044 10 C py
Vector 293 Occ=0.000000D+00 E= 2.871118D+00
MO Center= 1.7D+00, 9.0D-01, 2.8D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 4.562721 8 C s 188 4.470969 7 C s
97 -3.617542 4 O s 271 3.382438 10 C s
429 3.150922 19 H s 304 -3.107970 11 C s
127 -2.883673 5 C px 419 2.637037 18 H s
409 2.478535 17 H s 160 -2.311492 6 C px
Vector 294 Occ=0.000000D+00 E= 2.898679D+00
MO Center= -2.0D-01, -7.0D-01, 1.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
450 3.040622 21 H s 39 -2.261714 2 C s
14 -2.127597 1 C s 101 2.136892 4 O s
217 -2.081110 8 C s 358 -2.070870 13 O s
126 -1.925888 5 C s 188 -1.906498 7 C s
399 -1.601575 16 H s 304 1.404289 11 C s
Vector 295 Occ=0.000000D+00 E= 2.912746D+00
MO Center= -1.0D+00, 5.7D-01, -2.1D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
450 2.198681 21 H s 188 -1.859738 7 C s
217 -1.665528 8 C s 271 -1.564668 10 C s
126 1.529613 5 C s 97 1.510517 4 O s
304 1.504073 11 C s 43 1.490595 2 C s
160 1.467803 6 C px 103 1.295577 4 O py
Vector 296 Occ=0.000000D+00 E= 2.929901D+00
MO Center= 2.1D-01, -4.2D-01, -3.8D-03, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 5.136067 8 C s 160 -3.245743 6 C px
188 2.744552 7 C s 155 2.693968 6 C s
159 -2.445960 6 C s 14 2.424164 1 C s
101 2.406763 4 O s 131 2.330454 5 C px
39 -2.100042 2 C s 130 -2.097292 5 C s
Vector 297 Occ=0.000000D+00 E= 2.975032D+00
MO Center= -1.2D+00, 3.2D-01, -1.3D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.496688 1 C s 43 -5.358313 2 C s
97 -2.903333 4 O s 39 2.548350 2 C s
44 2.297000 2 C px 68 -2.168355 3 O s
389 2.002940 15 H s 399 1.962894 16 H s
6 -1.762825 1 C s 188 -1.530218 7 C s
Vector 298 Occ=0.000000D+00 E= 2.989227D+00
MO Center= -4.6D-01, 3.0D-01, 4.1D-03, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.142046 2 C s 14 -6.468150 1 C s
131 2.473691 5 C px 68 2.202932 3 O s
184 -2.178461 7 C s 419 -2.133956 18 H s
188 1.851231 7 C s 130 -1.711498 5 C s
6 1.575880 1 C s 213 1.475115 8 C s
Vector 299 Occ=0.000000D+00 E= 3.001594D+00
MO Center= 1.5D+00, 5.9D-01, 2.8D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 5.162330 10 C s 126 -4.289589 5 C s
273 3.249721 10 C py 127 -3.093321 5 C px
429 -2.880901 19 H s 419 2.758167 18 H s
409 2.719428 17 H s 439 -2.500930 20 H s
156 2.346402 6 C px 244 -2.307316 9 C py
Vector 300 Occ=0.000000D+00 E= 3.066097D+00
MO Center= 1.4D+00, 7.2D-01, 2.9D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.744088 6 C s 242 3.533281 9 C s
244 2.789310 9 C py 409 2.796897 17 H s
97 2.657315 4 O s 184 -2.644084 7 C s
273 -2.264584 10 C py 157 -2.239373 6 C py
271 -2.020453 10 C s 419 -1.918311 18 H s
Vector 301 Occ=0.000000D+00 E= 3.087155D+00
MO Center= -2.6D-01, 6.2D-01, 7.8D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.270194 5 C s 217 5.276663 8 C s
97 4.798802 4 O s 155 -4.784580 6 C s
68 -3.940664 3 O s 184 3.635229 7 C s
188 3.238785 7 C s 160 -3.169832 6 C px
10 -3.027882 1 C s 101 -2.888133 4 O s
Vector 302 Occ=0.000000D+00 E= 3.092041D+00
MO Center= 9.9D-01, 4.3D-01, 2.6D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 4.992914 9 C s 213 -3.659679 8 C s
439 3.498729 20 H s 155 3.312392 6 C s
217 -3.037862 8 C s 244 2.843697 9 C py
409 2.588023 17 H s 429 -2.526141 19 H s
214 2.470234 8 C px 157 -2.356250 6 C py
Vector 303 Occ=0.000000D+00 E= 3.130323D+00
MO Center= -1.1D+00, 9.6D-01, -2.1D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.102524 3 O s 72 -3.427141 3 O s
10 -2.920873 1 C s 43 2.738587 2 C s
379 2.696094 14 H s 389 2.664522 15 H s
39 2.065891 2 C s 217 1.942196 8 C s
242 1.478416 9 C s 184 1.450100 7 C s
Vector 304 Occ=0.000000D+00 E= 3.138254D+00
MO Center= -9.5D-03, 7.4D-01, 6.4D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.595531 4 O s 39 -2.221282 2 C s
68 1.854935 3 O s 131 -1.701946 5 C px
155 -1.709057 6 C s 43 -1.628356 2 C s
379 1.566672 14 H s 72 -1.371968 3 O s
101 1.256550 4 O s 127 1.197323 5 C px
Vector 305 Occ=0.000000D+00 E= 3.156189D+00
MO Center= -2.7D+00, 6.1D-01, -5.5D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
389 2.547415 15 H s 155 1.740687 6 C s
213 1.642684 8 C s 27 -1.087376 1 C dyy
39 -1.089812 2 C s 379 -1.045044 14 H s
242 -1.037842 9 C s 128 -1.017239 5 C py
10 -0.998606 1 C s 272 0.962795 10 C px
Vector 306 Occ=0.000000D+00 E= 3.162927D+00
MO Center= 3.9D-01, 3.8D-01, 2.1D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.516169 5 C s 97 6.024114 4 O s
242 5.525454 9 C s 155 -5.197136 6 C s
213 -4.600793 8 C s 271 -3.820095 10 C s
184 3.756846 7 C s 127 2.628672 5 C px
68 -2.546229 3 O s 101 -2.409782 4 O s
Vector 307 Occ=0.000000D+00 E= 3.175199D+00
MO Center= 1.3D+00, 5.8D-01, 2.5D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.270938 5 C s 68 -1.614045 3 O s
43 -1.573923 2 C s 273 -1.235551 10 C py
131 -1.193828 5 C px 242 1.110358 9 C s
213 -1.089821 8 C s 101 -1.041373 4 O s
155 -1.039966 6 C s 127 0.992294 5 C px
Vector 308 Occ=0.000000D+00 E= 3.185316D+00
MO Center= -4.5D-01, 7.3D-01, 9.8D-03, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.915575 2 C s 68 3.597136 3 O s
10 3.426165 1 C s 39 2.533616 2 C s
127 2.358505 5 C px 379 -2.200984 14 H s
358 2.150022 13 O s 217 -2.029004 8 C s
40 2.009472 2 C px 97 1.940564 4 O s
Vector 309 Occ=0.000000D+00 E= 3.218309D+00
MO Center= 5.2D-01, -1.5D+00, -1.2D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 7.360499 12 O s 358 -4.557321 13 O s
272 2.589971 10 C px 362 2.360328 13 O s
126 2.281080 5 C s 333 -2.229298 12 O s
97 -2.199267 4 O s 305 2.174549 11 C px
348 -2.108103 12 O dzz 213 -1.998863 8 C s
Vector 310 Occ=0.000000D+00 E= 3.233586D+00
MO Center= -1.9D+00, 6.4D-01, -1.8D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.788054 3 O s 126 -3.267499 5 C s
329 -2.626538 12 O s 217 -2.389832 8 C s
10 -1.986059 1 C s 399 1.953041 16 H s
213 -1.740644 8 C s 159 1.518159 6 C s
160 1.450300 6 C px 39 -1.434264 2 C s
Vector 311 Occ=0.000000D+00 E= 3.251294D+00
MO Center= -6.0D-02, 4.8D-01, 3.0D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.613954 5 C s 97 5.308833 4 O s
127 4.211928 5 C px 184 3.501587 7 C s
271 -3.427865 10 C s 155 -3.292980 6 C s
68 3.017776 3 O s 101 -2.907152 4 O s
156 -2.453458 6 C px 409 -2.410446 17 H s
Vector 312 Occ=0.000000D+00 E= 3.284119D+00
MO Center= 1.2D+00, 6.2D-01, 2.2D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.873012 4 O s 127 2.647086 5 C px
213 -2.572992 8 C s 155 -2.258049 6 C s
271 -2.143328 10 C s 43 2.048576 2 C s
40 1.742034 2 C px 10 1.689137 1 C s
39 1.436158 2 C s 101 -1.428126 4 O s
Vector 313 Occ=0.000000D+00 E= 3.287733D+00
MO Center= -2.0D-02, -7.1D-01, 1.1D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 4.175588 12 O s 213 3.790871 8 C s
358 3.268119 13 O s 242 -3.104320 9 C s
155 3.088669 6 C s 184 -3.087333 7 C s
140 2.704678 5 C dxx 304 2.633043 11 C s
429 2.375137 19 H s 439 -2.369909 20 H s
Vector 314 Occ=0.000000D+00 E= 3.298694D+00
MO Center= 5.6D-01, -2.0D-02, 1.3D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.673432 6 C s 126 1.877140 5 C s
329 -1.550684 12 O s 101 -1.343035 4 O s
358 1.326512 13 O s 419 -1.309284 18 H s
14 1.226788 1 C s 300 -1.229837 11 C s
286 -1.220371 10 C dxy 242 -1.147158 9 C s
Vector 315 Occ=0.000000D+00 E= 3.315573D+00
MO Center= 1.2D+00, 5.2D-01, 1.6D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.367230 6 C s 184 -3.696763 7 C s
68 -3.238236 3 O s 358 2.490467 13 O s
43 -2.448764 2 C s 300 -2.443520 11 C s
14 2.282298 1 C s 97 -1.966289 4 O s
429 1.932872 19 H s 271 1.834282 10 C s
Vector 316 Occ=0.000000D+00 E= 3.330108D+00
MO Center= 1.0D+00, -1.2D-01, 1.8D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.700618 5 C s 273 -3.181968 10 C py
43 -2.990578 2 C s 128 -2.563394 5 C py
131 -2.478339 5 C px 217 -2.400511 8 C s
300 -2.298874 11 C s 39 -2.280040 2 C s
155 2.202167 6 C s 159 1.877855 6 C s
Vector 317 Occ=0.000000D+00 E= 3.341009D+00
MO Center= 6.6D-01, -2.0D-01, 1.2D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.163851 5 C s 217 2.953394 8 C s
213 -2.916797 8 C s 14 -2.170630 1 C s
329 2.029740 12 O s 272 1.926484 10 C px
188 1.706540 7 C s 184 -1.658774 7 C s
419 1.575078 18 H s 160 -1.482473 6 C px
Vector 318 Occ=0.000000D+00 E= 3.346472D+00
MO Center= 1.6D-01, 1.9D-01, 4.0D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.088569 5 C s 273 -3.281688 10 C py
272 2.635114 10 C px 128 -2.303144 5 C py
127 1.816963 5 C px 358 -1.695069 13 O s
188 1.627980 7 C s 301 -1.590119 11 C px
184 -1.573818 7 C s 300 -1.561647 11 C s
Vector 319 Occ=0.000000D+00 E= 3.362534D+00
MO Center= 4.9D-01, 2.9D-01, 1.1D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.498739 9 C s 271 -3.380692 10 C s
126 -2.910648 5 C s 243 -2.789496 9 C px
184 2.766308 7 C s 272 -2.762337 10 C px
217 -2.607755 8 C s 429 -2.520877 19 H s
214 2.148315 8 C px 157 -1.613935 6 C py
Vector 320 Occ=0.000000D+00 E= 3.376163D+00
MO Center= 4.1D-01, -5.7D-01, 4.0D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.785907 5 C s 213 -3.177174 8 C s
272 2.567741 10 C px 157 2.046159 6 C py
409 -1.820631 17 H s 39 -1.700646 2 C s
329 -1.705654 12 O s 242 -1.694367 9 C s
419 1.623552 18 H s 68 1.572484 3 O s
Vector 321 Occ=0.000000D+00 E= 3.406777D+00
MO Center= 1.2D+00, 3.0D-01, 2.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.474257 6 C s 242 -6.337247 9 C s
271 -5.303483 10 C s 128 -4.265028 5 C py
213 3.701913 8 C s 272 3.654096 10 C px
157 -3.135613 6 C py 126 -2.466467 5 C s
358 -2.473866 13 O s 419 -2.202964 18 H s
Vector 322 Occ=0.000000D+00 E= 3.410267D+00
MO Center= 5.5D-01, 6.2D-01, 2.0D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.169837 5 C s 155 -3.801279 6 C s
304 3.341500 11 C s 271 -3.021774 10 C s
184 2.946326 7 C s 127 2.901088 5 C px
190 2.348280 7 C py 273 -2.101392 10 C py
159 -1.982290 6 C s 188 -1.961783 7 C s
Vector 323 Occ=0.000000D+00 E= 3.427446D+00
MO Center= 6.4D-01, 3.4D-01, 1.5D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 4.374202 13 O s 329 -3.498130 12 O s
155 2.957356 6 C s 244 2.838371 9 C py
242 2.284726 9 C s 131 -2.209271 5 C px
243 -2.162291 9 C px 214 2.066135 8 C px
218 2.028699 8 C px 157 -1.993757 6 C py
Vector 324 Occ=0.000000D+00 E= 3.437760D+00
MO Center= 9.7D-01, 6.6D-01, 2.5D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 5.088249 10 C s 273 2.881445 10 C py
127 -2.200939 5 C px 126 -1.906321 5 C s
217 1.818039 8 C s 128 1.738847 5 C py
419 1.606476 18 H s 101 -1.583614 4 O s
161 -1.576004 6 C py 440 -1.580236 20 H s
Vector 325 Occ=0.000000D+00 E= 3.451669D+00
MO Center= 3.6D-01, -7.7D-02, 1.1D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.694222 7 C s 126 6.180969 5 C s
213 -6.122344 8 C s 300 4.172290 11 C s
159 -3.636529 6 C s 217 3.500597 8 C s
409 -3.495131 17 H s 358 3.416749 13 O s
140 -2.814817 5 C dxx 271 -2.714373 10 C s
Vector 326 Occ=0.000000D+00 E= 3.465941D+00
MO Center= 6.6D-01, -4.0D-02, 1.1D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -3.001939 9 C s 10 2.965548 1 C s
127 2.287482 5 C px 126 2.209248 5 C s
156 -2.203455 6 C px 213 2.087072 8 C s
271 -1.958924 10 C s 272 1.899221 10 C px
97 1.796548 4 O s 40 1.725263 2 C px
Vector 327 Occ=0.000000D+00 E= 3.468404D+00
MO Center= 9.3D-01, 1.7D-01, 1.4D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.314115 7 C s 213 -2.433427 8 C s
68 2.398820 3 O s 217 2.275780 8 C s
409 -2.247076 17 H s 300 1.934979 11 C s
160 -1.880785 6 C px 156 -1.826118 6 C px
186 -1.824870 7 C py 358 1.734404 13 O s
Vector 328 Occ=0.000000D+00 E= 3.485408D+00
MO Center= -2.3D+00, 8.5D-01, -8.8D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.949302 1 C s 126 -4.639584 5 C s
11 3.565852 1 C px 39 -3.526783 2 C s
68 3.034001 3 O s 40 2.846989 2 C px
271 2.507368 10 C s 156 2.343732 6 C px
7 1.846968 1 C px 35 -1.814714 2 C s
Vector 329 Occ=0.000000D+00 E= 3.502621D+00
MO Center= 2.6D-01, 5.8D-01, 1.3D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.186024 5 C s 242 -4.695782 9 C s
213 4.103442 8 C s 68 -3.042094 3 O s
272 2.517045 10 C px 227 -2.244704 8 C dxx
419 -2.098403 18 H s 301 -2.077212 11 C px
315 -1.954823 11 C dxy 439 -1.959350 20 H s
Vector 330 Occ=0.000000D+00 E= 3.506447D+00
MO Center= 3.6D-01, 7.1D-01, 1.6D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.447163 1 C s 155 3.339731 6 C s
39 -2.897454 2 C s 14 2.140338 1 C s
271 -1.904290 10 C s 128 -1.813101 5 C py
11 1.785328 1 C px 126 -1.711912 5 C s
156 -1.588268 6 C px 242 1.416941 9 C s
Vector 331 Occ=0.000000D+00 E= 3.538283D+00
MO Center= -6.1D-01, 4.2D-01, -1.2D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
273 3.274817 10 C py 358 2.795770 13 O s
127 -2.418666 5 C px 217 -2.139175 8 C s
300 2.038046 11 C s 155 -1.987493 6 C s
131 -1.930830 5 C px 160 1.755419 6 C px
213 1.686462 8 C s 159 1.636830 6 C s
Vector 332 Occ=0.000000D+00 E= 3.548624D+00
MO Center= 1.7D-01, 1.2D-01, 1.1D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.649358 7 C s 242 7.853201 9 C s
155 -7.400471 6 C s 213 -6.578669 8 C s
271 -4.924302 10 C s 304 4.891409 11 C s
300 4.500690 11 C s 272 -3.851337 10 C px
214 3.288069 8 C px 188 -3.237413 7 C s
Vector 333 Occ=0.000000D+00 E= 3.564995D+00
MO Center= -3.9D-01, 7.2D-01, 1.2D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 3.891038 10 C px 126 3.560031 5 C s
300 3.090096 11 C s 127 -2.999144 5 C px
217 2.989440 8 C s 101 -2.320187 4 O s
155 2.246502 6 C s 128 -2.190665 5 C py
242 -2.059307 9 C s 159 -1.763367 6 C s
Vector 334 Occ=0.000000D+00 E= 3.567012D+00
MO Center= 9.0D-01, 3.6D-01, 1.9D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.108459 4 O s 300 -3.970896 11 C s
127 3.587949 5 C px 184 -3.493368 7 C s
273 -3.509906 10 C py 14 3.272306 1 C s
272 -2.458391 10 C px 10 2.404747 1 C s
101 2.257424 4 O s 186 2.211469 7 C py
Vector 335 Occ=0.000000D+00 E= 3.586078D+00
MO Center= -3.6D-01, 4.8D-01, 2.4D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.881276 4 O s 68 -2.022434 3 O s
213 2.013310 8 C s 42 -1.656675 2 C pz
217 1.652668 8 C s 39 -1.622639 2 C s
273 1.535662 10 C py 300 1.519577 11 C s
379 -1.524424 14 H s 131 1.466100 5 C px
Vector 336 Occ=0.000000D+00 E= 3.591848D+00
MO Center= 1.0D+00, 7.1D-01, 2.2D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.677446 3 O s 97 -2.513993 4 O s
155 2.421546 6 C s 184 -2.308952 7 C s
242 -1.886601 9 C s 126 1.682468 5 C s
101 -1.648490 4 O s 272 1.589990 10 C px
301 -1.539097 11 C px 42 1.428563 2 C pz
Vector 337 Occ=0.000000D+00 E= 3.598559D+00
MO Center= -1.0D+00, 4.4D-01, 4.9D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 2.303720 8 C s 379 2.128547 14 H s
9 -1.788374 1 C pz 126 -1.772395 5 C s
271 -1.771506 10 C s 14 1.550886 1 C s
43 -1.471070 2 C s 244 -1.394310 9 C py
184 -1.370498 7 C s 273 1.364143 10 C py
Vector 338 Occ=0.000000D+00 E= 3.612179D+00
MO Center= -3.7D-01, 4.0D-01, 1.0D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 4.516561 11 C s 271 -3.631258 10 C s
273 2.797857 10 C py 126 -2.282792 5 C s
43 1.685711 2 C s 170 1.616519 6 C dxy
14 -1.588714 1 C s 302 1.580629 11 C py
450 1.508633 21 H s 128 -1.473835 5 C py
Vector 339 Occ=0.000000D+00 E= 3.619694D+00
MO Center= -6.7D-01, 1.5D-01, 3.4D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.949247 5 C s 300 -3.599299 11 C s
273 -3.163703 10 C py 184 2.489167 7 C s
379 -2.211084 14 H s 43 -2.152762 2 C s
409 -2.062674 17 H s 14 1.895083 1 C s
329 1.724010 12 O s 301 -1.685535 11 C px
Vector 340 Occ=0.000000D+00 E= 3.634179D+00
MO Center= -1.6D+00, 5.3D-01, -1.6D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -4.415669 5 C s 97 4.211763 4 O s
399 3.010452 16 H s 213 2.879838 8 C s
272 -2.800777 10 C px 184 -2.319082 7 C s
358 1.915382 13 O s 8 -1.762167 1 C py
9 1.682918 1 C pz 12 -1.689289 1 C py
Vector 341 Occ=0.000000D+00 E= 3.638472D+00
MO Center= 5.1D-01, 1.3D-01, 9.9D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 5.232948 9 C s 155 -4.754193 6 C s
300 -4.583977 11 C s 272 -3.732547 10 C px
273 -3.480548 10 C py 126 3.298552 5 C s
358 2.879197 13 O s 128 2.499687 5 C py
243 -2.323961 9 C px 302 -2.293340 11 C py
Vector 342 Occ=0.000000D+00 E= 3.649723D+00
MO Center= 4.6D-01, 4.0D-01, 1.2D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.560919 4 O s 126 3.466258 5 C s
358 -2.689291 13 O s 409 -2.469726 17 H s
151 2.424738 6 C s 155 -2.326395 6 C s
329 2.261317 12 O s 14 -2.229561 1 C s
419 2.000202 18 H s 172 1.939814 6 C dyy
Vector 343 Occ=0.000000D+00 E= 3.666793D+00
MO Center= -3.6D-01, 4.7D-01, 1.3D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 5.143632 8 C s 160 -3.562904 6 C px
126 3.325633 5 C s 213 3.133548 8 C s
170 -3.063545 6 C dxy 188 3.038904 7 C s
159 -3.015020 6 C s 184 -2.969195 7 C s
140 -2.355478 5 C dxx 190 2.360170 7 C py
Vector 344 Occ=0.000000D+00 E= 3.694771D+00
MO Center= 7.4D-01, 2.1D-01, 1.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 3.942887 10 C s 68 -2.635459 3 O s
155 -2.628285 6 C s 128 2.458537 5 C py
304 -1.996499 11 C s 217 -1.838829 8 C s
159 1.809266 6 C s 302 -1.632654 11 C py
244 1.596010 9 C py 184 1.563516 7 C s
Vector 345 Occ=0.000000D+00 E= 3.723845D+00
MO Center= 7.1D-01, -1.6D-01, 1.4D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -6.567399 7 C s 155 6.008746 6 C s
213 5.389422 8 C s 242 -4.089250 9 C s
273 3.871439 10 C py 126 -3.480541 5 C s
127 -3.357290 5 C px 217 3.149158 8 C s
271 3.070992 10 C s 244 -2.830056 9 C py
Vector 346 Occ=0.000000D+00 E= 3.728290D+00
MO Center= 7.3D-01, 5.2D-01, 2.2D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 10.710279 9 C s 126 10.530441 5 C s
184 10.330420 7 C s 213 -10.359364 8 C s
271 -9.194490 10 C s 155 -9.001532 6 C s
273 -6.762368 10 C py 127 5.008063 5 C px
186 -4.531831 7 C py 214 4.504169 8 C px
Vector 347 Occ=0.000000D+00 E= 3.766485D+00
MO Center= 7.4D-01, 9.7D-02, 1.6D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.718938 9 C s 271 -5.856814 10 C s
213 -3.614206 8 C s 272 -3.229371 10 C px
39 3.100664 2 C s 329 -2.729056 12 O s
300 2.637779 11 C s 199 2.543375 7 C dxy
358 2.351111 13 O s 409 -2.290825 17 H s
Vector 348 Occ=0.000000D+00 E= 3.777556D+00
MO Center= -2.4D-01, 6.5D-01, 2.6D-03, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.017787 2 C s 188 3.418763 7 C s
155 -2.945802 6 C s 217 2.518531 8 C s
160 -2.396502 6 C px 126 2.274912 5 C s
43 2.226461 2 C s 14 -2.169065 1 C s
157 2.160562 6 C py 127 2.083086 5 C px
Vector 349 Occ=0.000000D+00 E= 3.804517D+00
MO Center= 9.3D-01, 4.1D-01, 2.7D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.306909 4 O s 217 3.136744 8 C s
429 3.084321 19 H s 227 -2.952438 8 C dxx
242 2.809535 9 C s 439 -2.634374 20 H s
213 -2.445372 8 C s 300 -2.416841 11 C s
358 2.328994 13 O s 419 -2.321740 18 H s
Vector 350 Occ=0.000000D+00 E= 3.810204D+00
MO Center= -8.3D-01, 3.8D-01, 3.7D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.787965 6 C s 213 4.324448 8 C s
126 -4.174226 5 C s 97 3.187591 4 O s
242 -3.144259 9 C s 184 -2.890744 7 C s
14 -2.801672 1 C s 286 2.552547 10 C dxy
199 -2.498754 7 C dxy 304 2.503159 11 C s
Vector 351 Occ=0.000000D+00 E= 3.823361D+00
MO Center= -1.2D+00, 2.8D-02, -3.3D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 3.159915 8 C s 271 2.887160 10 C s
329 2.733733 12 O s 97 -2.530426 4 O s
300 -2.455098 11 C s 272 2.333665 10 C px
242 -2.294842 9 C s 155 2.239119 6 C s
14 2.147222 1 C s 302 2.053293 11 C py
Vector 352 Occ=0.000000D+00 E= 3.828863D+00
MO Center= 5.0D-01, 5.7D-01, 2.2D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 6.043693 5 C px 273 -5.265226 10 C py
271 -5.125295 10 C s 213 -4.825838 8 C s
242 4.132198 9 C s 300 -3.984008 11 C s
184 3.854549 7 C s 101 3.704865 4 O s
217 2.858151 8 C s 97 2.799098 4 O s
Vector 353 Occ=0.000000D+00 E= 3.845959D+00
MO Center= -1.4D-01, 4.7D-01, 5.6D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 12.461270 9 C s 184 12.261441 7 C s
213 -12.078072 8 C s 271 -12.068503 10 C s
155 -11.112804 6 C s 126 9.151656 5 C s
214 5.705438 8 C px 244 5.151773 9 C py
217 -4.688382 8 C s 127 4.453458 5 C px
Vector 354 Occ=0.000000D+00 E= 3.856525D+00
MO Center= 5.9D-01, 1.7D-01, 1.8D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
429 -4.886427 19 H s 227 4.456366 8 C dxx
199 -4.232245 7 C dxy 122 3.937768 5 C s
257 3.843060 9 C dxy 143 3.578743 5 C dyy
419 3.500697 18 H s 39 -3.176482 2 C s
286 3.117519 10 C dxy 439 3.017774 20 H s
Vector 355 Occ=0.000000D+00 E= 3.913149D+00
MO Center= -2.1D+00, 6.6D-01, -1.7D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.605843 5 C s 271 -5.808053 10 C s
97 -4.254766 4 O s 272 3.657009 10 C px
184 3.043723 7 C s 213 -2.964778 8 C s
155 -2.835584 6 C s 128 -2.453951 5 C py
358 -2.340323 13 O s 188 2.214969 7 C s
Vector 356 Occ=0.000000D+00 E= 3.940114D+00
MO Center= 2.3D-01, -1.5D-01, 2.2D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -15.127461 10 C s 126 13.771302 5 C s
155 -8.849076 6 C s 213 -8.738062 8 C s
184 8.350358 7 C s 242 7.849114 9 C s
273 -6.771963 10 C py 127 6.416372 5 C px
170 4.516823 6 C dxy 257 -4.400762 9 C dxy
Vector 357 Occ=0.000000D+00 E= 3.947805D+00
MO Center= -4.3D-01, -4.2D-01, 2.6D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.480267 5 C s 155 -6.929835 6 C s
271 -6.391360 10 C s 184 4.881239 7 C s
257 -3.772231 9 C dxy 213 -3.404963 8 C s
227 -2.864102 8 C dxx 242 2.744312 9 C s
429 2.689729 19 H s 43 -2.619964 2 C s
Vector 358 Occ=0.000000D+00 E= 3.967362D+00
MO Center= 2.4D+00, 1.1D+00, 3.3D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 3.963677 10 C s 126 -3.273895 5 C s
155 2.255138 6 C s 242 -2.104724 9 C s
184 -1.823864 7 C s 213 1.800832 8 C s
257 1.284583 9 C dxy 199 -1.036892 7 C dxy
214 -1.037603 8 C px 157 -1.022902 6 C py
Vector 359 Occ=0.000000D+00 E= 3.978741D+00
MO Center= -2.2D+00, 3.4D-01, 1.0D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.283389 5 C s 271 -3.137347 10 C s
97 -2.248533 4 O s 242 1.978262 9 C s
14 1.893032 1 C s 243 -1.593843 9 C px
184 1.503572 7 C s 155 -1.474520 6 C s
213 -1.343863 8 C s 302 1.208256 11 C py
Vector 360 Occ=0.000000D+00 E= 4.004186D+00
MO Center= 2.1D+00, 1.0D+00, 3.5D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 1.606088 9 C s 271 -1.365099 10 C s
126 1.067240 5 C s 315 1.027537 11 C dxy
272 -1.009064 10 C px 155 -0.882538 6 C s
184 0.832325 7 C s 301 0.749496 11 C px
285 0.734440 10 C dxx 362 0.727246 13 O s
Vector 361 Occ=0.000000D+00 E= 4.007715D+00
MO Center= 8.3D-02, -1.2D+00, -3.6D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.315468 9 C s 272 -4.371793 10 C px
155 -3.242472 6 C s 213 -3.229291 8 C s
271 -2.999975 10 C s 184 2.964775 7 C s
301 2.583420 11 C px 243 -2.435504 9 C px
329 -2.329927 12 O s 128 2.267953 5 C py
Vector 362 Occ=0.000000D+00 E= 4.018135D+00
MO Center= 7.3D-01, 9.9D-01, 3.4D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 1.268977 9 C s 272 -1.188733 10 C px
43 0.970557 2 C s 273 0.955837 10 C py
243 -0.945165 9 C px 128 0.939145 5 C py
450 0.819416 21 H s 271 -0.811813 10 C s
141 0.806813 5 C dxy 11 -0.800278 1 C px
Vector 363 Occ=0.000000D+00 E= 4.030227D+00
MO Center= -1.6D+00, 7.1D-01, -1.4D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.720911 5 C s 271 -3.438789 10 C s
14 -2.966212 1 C s 273 -2.219986 10 C py
184 1.986197 7 C s 155 -1.815822 6 C s
128 -1.778247 5 C py 11 1.729164 1 C px
242 1.727662 9 C s 213 -1.700448 8 C s
Vector 364 Occ=0.000000D+00 E= 4.043891D+00
MO Center= 1.7D+00, 8.6D-01, 2.9D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.119466 1 C s 43 -1.515900 2 C s
217 1.395420 8 C s 242 -1.166664 9 C s
131 1.069334 5 C px 160 -1.043103 6 C px
184 -1.029144 7 C s 213 0.981455 8 C s
155 0.890367 6 C s 159 -0.809269 6 C s
Vector 365 Occ=0.000000D+00 E= 4.052411D+00
MO Center= 4.0D-01, 1.9D-01, 1.6D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 4.422341 11 C s 273 4.384799 10 C py
126 -3.940571 5 C s 14 -3.600327 1 C s
128 3.395708 5 C py 43 3.262990 2 C s
170 -3.251526 6 C dxy 141 3.219470 5 C dxy
285 -2.560005 10 C dxx 127 -2.545389 5 C px
Vector 366 Occ=0.000000D+00 E= 4.095854D+00
MO Center= 9.3D-01, 1.5D-01, 1.6D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 9.390627 10 C s 242 -6.998588 9 C s
126 -6.914298 5 C s 213 6.408484 8 C s
227 -5.543530 8 C dxx 429 5.337098 19 H s
257 -3.533489 9 C dxy 439 -3.326593 20 H s
209 -3.308807 8 C s 259 2.903442 9 C dyy
Vector 367 Occ=0.000000D+00 E= 4.118806D+00
MO Center= -8.2D-01, 9.1D-01, 2.9D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.236830 7 C s 271 -4.837883 10 C s
419 4.139519 18 H s 14 3.739843 1 C s
213 -3.558149 8 C s 242 3.401803 9 C s
201 -3.262342 7 C dyy 97 -3.225380 4 O s
199 -3.184760 7 C dxy 180 -3.153778 7 C s
Vector 368 Occ=0.000000D+00 E= 4.124998D+00
MO Center= -2.8D+00, 6.9D-01, -1.8D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.889280 5 C s 242 -2.123098 9 C s
450 -2.131939 21 H s 272 2.117771 10 C px
419 -2.104980 18 H s 199 2.055701 7 C dxy
128 -1.998472 5 C py 273 -1.956157 10 C py
184 -1.712760 7 C s 97 1.661118 4 O s
Vector 369 Occ=0.000000D+00 E= 4.138272D+00
MO Center= -1.5D+00, 7.8D-01, -1.5D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -9.205482 10 C s 126 8.695984 5 C s
184 6.999957 7 C s 155 -6.289296 6 C s
213 -6.122620 8 C s 242 4.982084 9 C s
14 -2.888517 1 C s 188 2.810235 7 C s
127 2.784629 5 C px 419 2.677948 18 H s
Vector 370 Occ=0.000000D+00 E= 4.149936D+00
MO Center= 1.4D+00, 3.9D-01, 2.3D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.905311 7 C s 126 5.084043 5 C s
213 -4.640289 8 C s 257 -4.053248 9 C dxy
439 -3.672507 20 H s 180 -3.264348 7 C s
141 3.192133 5 C dxy 419 3.170159 18 H s
271 -3.057663 10 C s 286 -2.998264 10 C dxy
Vector 371 Occ=0.000000D+00 E= 4.155307D+00
MO Center= -2.4D+00, 4.7D-01, 1.6D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.280295 4 O s 242 -3.762747 9 C s
184 -3.132852 7 C s 155 2.381624 6 C s
419 -2.388461 18 H s 199 2.334441 7 C dxy
271 2.287738 10 C s 213 2.157295 8 C s
170 2.039522 6 C dxy 201 1.958148 7 C dyy
Vector 372 Occ=0.000000D+00 E= 4.172322D+00
MO Center= 1.7D+00, 8.0D-01, 3.3D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 5.275528 9 C s 409 5.025180 17 H s
213 -4.896377 8 C s 155 4.492861 6 C s
439 4.179562 20 H s 170 3.341163 6 C dxy
259 -3.274453 9 C dyy 209 3.100062 8 C s
127 -2.983782 5 C px 172 -2.920243 6 C dyy
Vector 373 Occ=0.000000D+00 E= 4.195228D+00
MO Center= 5.8D-01, 3.0D-01, 2.8D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 9.233439 6 C s 184 -7.946554 7 C s
213 6.877211 8 C s 242 -4.420821 9 C s
300 4.100803 11 C s 288 3.572650 10 C dyy
286 3.165380 10 C dxy 126 -2.932508 5 C s
214 -2.944716 8 C px 128 -2.801776 5 C py
Vector 374 Occ=0.000000D+00 E= 4.230120D+00
MO Center= 8.9D-01, 6.5D-01, 3.2D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 10.278095 6 C s 242 -9.504707 9 C s
184 -9.001959 7 C s 213 8.610778 8 C s
126 -6.582756 5 C s 151 -4.835430 6 C s
271 4.602638 10 C s 238 4.456589 9 C s
180 4.181053 7 C s 169 -3.711750 6 C dxx
Vector 375 Occ=0.000000D+00 E= 4.260433D+00
MO Center= 8.0D-02, -2.3D-01, 2.2D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 4.640661 8 C s 184 -3.963749 7 C s
217 -3.456502 8 C s 170 -3.402774 6 C dxy
199 -3.239788 7 C dxy 68 -2.966601 3 O s
159 2.780214 6 C s 271 -2.646457 10 C s
450 2.365471 21 H s 230 -2.192467 8 C dyy
Vector 376 Occ=0.000000D+00 E= 4.269903D+00
MO Center= 1.7D+00, 9.4D-01, 3.3D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.222893 5 C s 244 2.980867 9 C py
213 -2.920541 8 C s 184 -2.454730 7 C s
257 -2.427495 9 C dxy 215 2.199218 8 C py
273 -2.157783 10 C py 155 -2.022960 6 C s
156 2.032706 6 C px 170 -1.924674 6 C dxy
Vector 377 Occ=0.000000D+00 E= 4.274573D+00
MO Center= -1.9D+00, 4.3D-02, 2.4D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 2.824688 10 C s 242 -2.401964 9 C s
39 2.021366 2 C s 409 1.945968 17 H s
10 -1.751629 1 C s 302 1.720720 11 C py
272 1.710638 10 C px 68 -1.696571 3 O s
329 1.675866 12 O s 217 -1.578476 8 C s
Vector 378 Occ=0.000000D+00 E= 4.301877D+00
MO Center= 1.2D+00, 3.5D-01, 2.7D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 4.294792 10 C s 156 3.987035 6 C px
126 -3.618341 5 C s 185 3.526426 7 C px
155 3.283245 6 C s 217 2.827366 8 C s
184 -2.720394 7 C s 128 2.688147 5 C py
122 2.630666 5 C s 329 -2.517785 12 O s
Vector 379 Occ=0.000000D+00 E= 4.339809D+00
MO Center= 1.5D+00, 6.3D-01, 3.0D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 4.888717 8 C py 126 4.269189 5 C s
185 -4.014702 7 C px 243 3.929008 9 C px
300 -3.941925 11 C s 140 3.892763 5 C dxx
159 3.661100 6 C s 288 -3.611401 10 C dyy
217 -3.489079 8 C s 304 -3.485837 11 C s
Vector 380 Occ=0.000000D+00 E= 4.404471D+00
MO Center= 6.4D-01, 1.4D-02, 3.4D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 5.711170 5 C py 156 4.955176 6 C px
215 -4.792763 8 C py 185 4.653190 7 C px
213 4.529803 8 C s 242 -4.136276 9 C s
244 -3.894269 9 C py 272 -3.866359 10 C px
273 3.790188 10 C py 243 -3.404389 9 C px
Vector 381 Occ=0.000000D+00 E= 4.411099D+00
MO Center= -2.6D-01, -4.7D-01, 3.5D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 4.653969 10 C px 128 -3.626839 5 C py
185 -3.376554 7 C px 243 3.214364 9 C px
215 3.183926 8 C py 156 -3.080858 6 C px
409 -2.546448 17 H s 180 -2.227306 7 C s
126 -2.027487 5 C s 140 -2.033184 5 C dxx
Vector 382 Occ=0.000000D+00 E= 4.444713D+00
MO Center= 1.4D+00, 3.9D-01, 3.0D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.160952 5 C s 217 -6.000517 8 C s
128 -5.941769 5 C py 429 -5.966954 19 H s
272 5.571535 10 C px 227 5.410567 8 C dxx
439 4.473982 20 H s 159 4.387021 6 C s
257 3.782335 9 C dxy 243 3.431505 9 C px
Vector 383 Occ=0.000000D+00 E= 4.576711D+00
MO Center= 1.2D+00, -3.0D-01, 1.6D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
439 4.948564 20 H s 170 4.789052 6 C dxy
199 3.938585 7 C dxy 300 3.549382 11 C s
184 3.196325 7 C s 259 -2.989443 9 C dyy
419 -2.956829 18 H s 409 2.656673 17 H s
217 -2.629984 8 C s 242 -2.336782 9 C s
Vector 384 Occ=0.000000D+00 E= 4.628743D+00
MO Center= 1.4D+00, 4.9D-01, 3.0D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.815946 5 C s 271 -10.044455 10 C s
242 8.376427 9 C s 213 -7.654504 8 C s
143 -7.504621 5 C dyy 286 -7.191904 10 C dxy
155 -6.948987 6 C s 151 6.598750 6 C s
209 6.334633 8 C s 122 -6.113407 5 C s
Vector 385 Occ=0.000000D+00 E= 4.689849D+00
MO Center= -3.0D+00, 7.6D-01, -1.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.567103 1 C s 43 -4.719931 2 C s
39 2.065739 2 C s 6 1.867614 1 C s
44 1.717510 2 C px 36 1.622624 2 C px
10 -1.581539 1 C s 7 1.542648 1 C px
24 1.461291 1 C dxx 53 -1.433626 2 C dxx
Vector 386 Occ=0.000000D+00 E= 4.729746D+00
MO Center= 2.3D+00, 8.2D-01, 3.1D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -4.495293 10 C s 184 4.356216 7 C s
242 3.879978 9 C s 155 -2.901990 6 C s
286 -2.883006 10 C dxy 217 2.614923 8 C s
131 2.514064 5 C px 126 2.484321 5 C s
429 -2.423787 19 H s 300 -2.064804 11 C s
Vector 387 Occ=0.000000D+00 E= 4.787989D+00
MO Center= 1.2D+00, 7.2D-01, 3.6D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.445718 6 C s 242 -3.558560 9 C s
170 -3.214304 6 C dxy 409 -3.095684 17 H s
257 2.602706 9 C dxy 272 2.033362 10 C px
127 -1.950219 5 C px 439 1.950971 20 H s
126 1.762542 5 C s 160 -1.738101 6 C px
Vector 388 Occ=0.000000D+00 E= 4.997039D+00
MO Center= 1.4D+00, 1.6D-01, 2.4D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.219421 5 C s 101 -1.916836 4 O s
271 1.903545 10 C s 14 -1.874459 1 C s
122 -1.729728 5 C s 304 1.723984 11 C s
300 1.698746 11 C s 429 1.664357 19 H s
239 -1.651099 9 C px 277 1.644330 10 C py
Vector 389 Occ=0.000000D+00 E= 5.045991D+00
MO Center= -3.2D+00, 4.9D-01, -1.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 1.155076 5 C py 272 -0.960604 10 C px
8 -0.955472 1 C py 271 0.951595 10 C s
9 -0.861875 1 C pz 393 -0.857251 15 H py
389 -0.836696 15 H s 384 -0.751036 14 H pz
155 -0.730066 6 C s 390 0.682804 15 H s
Vector 390 Occ=0.000000D+00 E= 5.079302D+00
MO Center= -9.0D-01, -2.1D+00, 1.1D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
357 1.427798 13 O pz 353 -1.146932 13 O pz
361 -1.054929 13 O pz 217 1.032129 8 C s
126 -0.813379 5 C s 188 0.733505 7 C s
14 -0.698618 1 C s 304 -0.667578 11 C s
365 0.640546 13 O pz 273 0.604242 10 C py
Vector 391 Occ=0.000000D+00 E= 5.107651D+00
MO Center= -3.7D-01, 5.4D-01, -1.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.747641 2 C s 14 -1.567221 1 C s
286 -1.270772 10 C dxy 124 1.056993 5 C py
126 1.054656 5 C s 182 1.025600 7 C py
184 0.978218 7 C s 180 -0.915527 7 C s
228 -0.894673 8 C dxy 268 -0.889526 10 C px
Vector 392 Occ=0.000000D+00 E= 5.117756D+00
MO Center= -1.2D+00, 1.0D+00, -3.5D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.950458 1 C s 43 -1.943387 2 C s
126 -1.463607 5 C s 188 -1.264516 7 C s
131 -1.244996 5 C px 160 1.048152 6 C px
44 0.997480 2 C px 124 0.998095 5 C py
39 0.979307 2 C s 153 0.866863 6 C py
Vector 393 Occ=0.000000D+00 E= 5.121625D+00
MO Center= 2.7D-01, -1.6D+00, -3.4D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.545869 5 C s 217 1.540877 8 C s
304 -1.439229 11 C s 188 1.388865 7 C s
248 -1.272460 9 C py 160 -1.237475 6 C px
14 1.206823 1 C s 328 -1.194392 12 O pz
131 1.176834 5 C px 324 0.960009 12 O pz
Vector 394 Occ=0.000000D+00 E= 5.132354D+00
MO Center= 1.8D+00, 3.5D-01, 2.0D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 1.899422 6 C px 300 1.606498 11 C s
248 1.584642 9 C py 217 -1.571417 8 C s
188 -1.544793 7 C s 151 -1.476300 6 C s
155 1.401963 6 C s 180 1.357520 7 C s
304 1.327170 11 C s 126 -1.314830 5 C s
Vector 395 Occ=0.000000D+00 E= 5.143490D+00
MO Center= -1.0D+00, 1.2D+00, -5.8D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.038506 4 O s 127 0.990598 5 C px
156 -0.904016 6 C px 209 -0.904491 8 C s
66 0.875944 3 O py 67 0.876286 3 O pz
184 0.879385 7 C s 155 -0.871985 6 C s
101 0.847067 4 O s 141 -0.822586 5 C dxy
Vector 396 Occ=0.000000D+00 E= 5.242340D+00
MO Center= 1.3D+00, 8.0D-01, 3.6D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 4.689876 8 C dxx 201 -3.999633 7 C dyy
257 3.695254 9 C dxy 429 -3.547263 19 H s
419 3.490033 18 H s 273 3.248736 10 C py
180 -2.804672 7 C s 209 2.783227 8 C s
170 -2.689035 6 C dxy 199 -2.513059 7 C dxy
Vector 397 Occ=0.000000D+00 E= 5.256394D+00
MO Center= 5.9D-01, 6.3D-01, 3.4D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 3.999606 5 C py 272 -3.888477 10 C px
199 3.370505 7 C dxy 155 -3.174030 6 C s
227 -3.127091 8 C dxx 170 2.613323 6 C dxy
429 2.589824 19 H s 101 2.498378 4 O s
188 2.278162 7 C s 259 2.287855 9 C dyy
Vector 398 Occ=0.000000D+00 E= 5.339793D+00
MO Center= -4.1D-01, 8.3D-01, -4.5D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.438219 1 C s 217 3.078950 8 C s
43 -2.772370 2 C s 101 2.763421 4 O s
40 -2.376013 2 C px 159 -2.260177 6 C s
44 1.971109 2 C px 39 -1.945774 2 C s
141 1.810438 5 C dxy 228 1.661709 8 C dxy
Vector 399 Occ=0.000000D+00 E= 5.370785D+00
MO Center= -2.1D-01, 4.9D-01, -2.9D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 -3.413470 5 C py 14 3.382564 1 C s
43 -2.787621 2 C s 272 2.747083 10 C px
155 2.170345 6 C s 44 1.863070 2 C px
141 -1.771056 5 C dxy 157 -1.718287 6 C py
271 -1.711285 10 C s 228 -1.681930 8 C dxy
Vector 400 Occ=0.000000D+00 E= 5.431646D+00
MO Center= 8.3D-01, -1.7D+00, -1.9D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 3.607236 10 C dxy 273 -2.838330 10 C py
141 -2.691610 5 C dxy 124 -2.145352 5 C py
302 -1.880233 11 C py 358 -1.779793 13 O s
288 -1.670741 10 C dyy 127 1.548514 5 C px
301 -1.533862 11 C px 128 -1.488665 5 C py
Vector 401 Occ=0.000000D+00 E= 5.641058D+00
MO Center= -1.3D+00, 5.3D-01, 1.7D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
273 3.398632 10 C py 271 3.037796 10 C s
217 2.561683 8 C s 140 -2.489996 5 C dxx
127 -2.382230 5 C px 170 -2.370728 6 C dxy
300 2.278259 11 C s 128 2.251031 5 C py
39 2.220638 2 C s 43 -1.942380 2 C s
Vector 402 Occ=0.000000D+00 E= 5.774511D+00
MO Center= -6.5D-01, -2.0D+00, 1.3D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 3.561006 10 C s 126 -2.990652 5 C s
272 -2.346229 10 C px 285 -2.290323 10 C dxx
300 -1.905174 11 C s 362 1.843809 13 O s
329 -1.739758 12 O s 128 1.716615 5 C py
302 -1.664547 11 C py 143 1.637386 5 C dyy
Vector 403 Occ=0.000000D+00 E= 5.953710D+00
MO Center= -9.8D-01, 3.9D-01, 2.8D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.672026 6 C s 271 4.486686 10 C s
127 -4.184390 5 C px 242 -3.767089 9 C s
184 -3.069249 7 C s 126 -2.939548 5 C s
272 2.873831 10 C px 273 2.380049 10 C py
170 -2.244112 6 C dxy 213 2.062327 8 C s
Vector 404 Occ=0.000000D+00 E= 6.133315D+00
MO Center= -3.0D-01, -2.1D+00, 1.6D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 3.463660 10 C dxy 155 2.615766 6 C s
242 -2.032192 9 C s 257 1.937272 9 C dxy
143 1.876030 5 C dyy 298 -1.742364 11 C py
128 -1.639970 5 C py 126 -1.585923 5 C s
184 -1.575908 7 C s 272 1.497602 10 C px
Vector 405 Occ=0.000000D+00 E= 6.327705D+00
MO Center= -1.6D+00, 1.5D+00, -8.5D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 2.324934 2 C s 155 -2.313951 6 C s
39 -1.982493 2 C s 38 -1.954413 2 C pz
37 1.887626 2 C py 67 -1.559805 3 O pz
66 1.549245 3 O py 126 1.485333 5 C s
184 1.416344 7 C s 57 -1.394983 2 C dyz
Vector 406 Occ=0.000000D+00 E= 6.469984D+00
MO Center= 4.7D-01, -2.6D+00, -2.4D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 2.712354 9 C s 315 2.486804 11 C dxy
297 -2.184809 11 C px 285 1.921989 10 C dxx
298 1.845358 11 C py 317 -1.829385 11 C dyy
238 -1.603552 9 C s 296 -1.604085 11 C s
327 1.574177 12 O py 213 -1.486449 8 C s
Vector 407 Occ=0.000000D+00 E= 6.823636D+00
MO Center= 6.1D-01, -2.7D+00, -3.6D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 -1.280952 12 O dxz 126 1.255333 5 C s
341 -1.006760 12 O dyz 368 -0.777044 13 O dxz
272 0.725474 10 C px 273 -0.708069 10 C py
345 0.640703 12 O dxz 155 -0.558693 6 C s
347 0.511884 12 O dyz 301 -0.435959 11 C px
Vector 408 Occ=0.000000D+00 E= 6.836879D+00
MO Center= -1.5D+00, 1.6D+00, -1.0D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 -1.336122 6 C px 77 1.303069 3 O dxy
78 1.134528 3 O dxz 97 1.052349 4 O s
128 -0.950987 5 C py 184 0.793748 7 C s
83 -0.692756 3 O dxy 185 -0.661062 7 C px
143 -0.635805 5 C dyy 84 -0.607668 3 O dxz
Vector 409 Occ=0.000000D+00 E= 6.901697D+00
MO Center= -1.5D+00, 1.7D+00, -1.1D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 1.409286 5 C px 101 1.285975 4 O s
97 1.187398 4 O s 155 -1.090719 6 C s
273 -1.040677 10 C py 39 -1.002576 2 C s
80 0.915681 3 O dyz 184 0.894305 7 C s
271 -0.892120 10 C s 76 -0.834199 3 O dxx
Vector 410 Occ=0.000000D+00 E= 6.915036D+00
MO Center= -5.5D-01, -2.3D+00, 1.0D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
370 1.535544 13 O dyz 217 1.264159 8 C s
272 -1.221669 10 C px 97 1.152075 4 O s
128 1.139257 5 C py 155 -1.131152 6 C s
242 0.970269 9 C s 376 -0.937748 13 O dyz
160 -0.759512 6 C px 159 -0.678614 6 C s
Vector 411 Occ=0.000000D+00 E= 6.947880D+00
MO Center= 8.8D-01, -2.7D+00, -4.6D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.523076 5 C s 301 -1.285549 11 C px
273 -1.242335 10 C py 358 -1.209573 13 O s
338 1.101714 12 O dxy 315 1.059984 11 C dxy
127 1.011598 5 C px 329 0.997676 12 O s
362 -0.946329 13 O s 271 -0.841379 10 C s
Vector 412 Occ=0.000000D+00 E= 7.019162D+00
MO Center= -1.3D+00, 6.2D-01, -4.6D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 1.778798 5 C py 155 -1.489772 6 C s
272 -1.389503 10 C px 271 1.312945 10 C s
141 -1.013578 5 C dxy 242 0.932806 9 C s
170 -0.836537 6 C dxy 107 0.807532 4 O dxz
273 0.770532 10 C py 79 0.652424 3 O dyy
Vector 413 Occ=0.000000D+00 E= 7.027228D+00
MO Center= -6.6D-01, -1.7D+00, -1.1D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 1.345000 13 O dxz 155 1.118056 6 C s
374 -0.957252 13 O dxz 170 0.832895 6 C dxy
271 -0.802054 10 C s 128 -0.756682 5 C py
43 0.656684 2 C s 286 -0.621320 10 C dxy
339 -0.608682 12 O dxz 316 -0.549843 11 C dxz
Vector 414 Occ=0.000000D+00 E= 7.070761D+00
MO Center= -1.2D+00, 4.9D-01, 7.0D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.788807 4 O s 217 1.490071 8 C s
109 1.319272 4 O dyz 155 -1.311898 6 C s
122 -1.145160 5 C s 126 1.122688 5 C s
115 -0.997422 4 O dyz 140 -0.999046 5 C dxx
160 -0.856088 6 C px 159 -0.849664 6 C s
Vector 415 Occ=0.000000D+00 E= 7.122393D+00
MO Center= -5.7D-02, -1.5D+00, -2.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 1.061706 11 C dxy 341 -0.872117 12 O dyz
126 0.860490 5 C s 286 0.778113 10 C dxy
347 0.701069 12 O dyz 339 0.662910 12 O dxz
170 -0.642789 6 C dxy 43 -0.610806 2 C s
128 -0.565571 5 C py 345 -0.533883 12 O dxz
Vector 416 Occ=0.000000D+00 E= 7.132297D+00
MO Center= -5.8D-01, -6.7D-01, -2.5D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 1.210665 10 C dxy 170 -1.048385 6 C dxy
257 0.861759 9 C dxy 341 0.817850 12 O dyz
143 0.757838 5 C dyy 199 -0.684168 7 C dxy
107 0.653743 4 O dxz 409 -0.629502 17 H s
347 -0.613524 12 O dyz 140 -0.579661 5 C dxx
Vector 417 Occ=0.000000D+00 E= 7.197813D+00
MO Center= -1.1D+00, 6.3D-02, 1.5D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 -1.258738 5 C dxy 286 -1.232651 10 C dxy
107 1.144327 4 O dxz 106 1.012751 4 O dxy
113 -0.985421 4 O dxz 257 -0.944422 9 C dxy
97 -0.923399 4 O s 112 -0.897197 4 O dxy
315 -0.817648 11 C dxy 155 -0.807782 6 C s
Vector 418 Occ=0.000000D+00 E= 7.281102D+00
MO Center= -4.1D-01, -2.0D+00, -1.0D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 4.618352 13 O s 329 -3.025195 12 O s
301 2.997394 11 C px 272 -2.154120 10 C px
126 -2.108937 5 C s 333 -1.559023 12 O s
68 1.524710 3 O s 302 -1.486747 11 C py
362 1.416843 13 O s 242 1.401640 9 C s
Vector 419 Occ=0.000000D+00 E= 7.295800D+00
MO Center= -1.4D+00, 1.0D+00, -7.7D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.436131 3 O s 39 2.019369 2 C s
42 1.960685 2 C pz 101 -1.932114 4 O s
41 -1.874468 2 C py 56 -1.453945 2 C dyy
58 -1.352544 2 C dzz 300 1.308159 11 C s
69 -1.239176 3 O px 71 1.195696 3 O pz
Vector 420 Occ=0.000000D+00 E= 7.330412D+00
MO Center= 1.4D-01, -1.6D+00, -4.8D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.619854 3 O s 329 2.365391 12 O s
317 -2.188590 11 C dyy 286 1.963127 10 C dxy
97 1.775176 4 O s 242 1.637798 9 C s
271 -1.404976 10 C s 155 -1.303573 6 C s
330 -1.276955 12 O px 257 1.229547 9 C dxy
Vector 421 Occ=0.000000D+00 E= 7.367326D+00
MO Center= -7.4D-01, -8.4D-02, -5.7D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.040571 3 O s 97 2.759387 4 O s
53 -1.929076 2 C dxx 10 -1.686555 1 C s
358 1.636026 13 O s 39 1.322254 2 C s
35 -1.307787 2 C s 86 -1.151421 3 O dyz
71 1.132533 3 O pz 70 -1.110340 3 O py
Vector 422 Occ=0.000000D+00 E= 7.391466D+00
MO Center= -9.2D-02, -2.0D+00, -2.2D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 4.416243 13 O s 329 3.874735 12 O s
314 -2.554097 11 C dxx 126 2.416019 5 C s
68 -2.027827 3 O s 242 2.006861 9 C s
296 -1.921244 11 C s 317 -1.775973 11 C dyy
331 1.733113 12 O py 273 -1.685525 10 C py
Vector 423 Occ=0.000000D+00 E= 7.468941D+00
MO Center= -1.0D+00, -5.4D-01, 1.6D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.070145 5 C s 14 -2.013957 1 C s
97 1.947007 4 O s 271 -1.869900 10 C s
155 -1.727528 6 C s 329 1.691628 12 O s
43 1.651668 2 C s 213 -1.567951 8 C s
304 1.517504 11 C s 314 -1.356978 11 C dxx
Vector 424 Occ=0.000000D+00 E= 7.494556D+00
MO Center= -9.3D-01, -9.3D-01, 1.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 2.123356 12 O s 217 2.005417 8 C s
300 1.819158 11 C s 159 -1.786274 6 C s
141 1.766983 5 C dxy 43 -1.728101 2 C s
126 1.602816 5 C s 14 1.589448 1 C s
314 -1.443926 11 C dxx 304 1.433430 11 C s
Vector 425 Occ=0.000000D+00 E= 7.581800D+00
MO Center= -1.0D+00, -5.8D-01, 2.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.953868 4 O s 155 -2.545103 6 C s
127 2.471231 5 C px 98 2.331431 4 O px
122 -1.985631 5 C s 242 1.592585 9 C s
271 -1.561185 10 C s 272 -1.430094 10 C px
140 -1.290063 5 C dxx 143 -1.255740 5 C dyy
Vector 426 Occ=0.000000D+00 E= 7.651990D+00
MO Center= -9.0D-01, -1.2D+00, 2.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
273 -2.386157 10 C py 97 2.249205 4 O s
127 2.070384 5 C px 358 2.016547 13 O s
98 1.870048 4 O px 449 -1.875916 21 H s
126 1.748821 5 C s 140 -1.717753 5 C dxx
122 -1.595095 5 C s 373 -1.431034 13 O dxy
Vector 427 Occ=0.000000D+00 E= 8.613473D+00
MO Center= 1.8D+00, 7.1D-01, 3.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 3.547765 8 C s 126 3.452435 5 C s
180 3.326686 7 C s 238 3.066179 9 C s
151 3.038718 6 C s 14 2.796851 1 C s
184 2.592369 7 C s 43 -2.478182 2 C s
267 2.476095 10 C s 242 2.093189 9 C s
Vector 428 Occ=0.000000D+00 E= 8.742727D+00
MO Center= 1.5D+00, 4.5D-01, 2.9D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 -3.754147 9 C s 151 3.695662 6 C s
267 -3.588266 10 C s 180 3.036868 7 C s
271 -2.690968 10 C s 184 2.628243 7 C s
155 2.460314 6 C s 242 -2.264835 9 C s
284 1.684933 10 C dzz 255 1.656456 9 C dzz
Vector 429 Occ=0.000000D+00 E= 8.752120D+00
MO Center= 1.2D+00, 5.1D-01, 3.1D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.104708 5 C s 122 3.652862 5 C s
209 -3.525789 8 C s 213 -3.091455 8 C s
267 2.983308 10 C s 151 2.462720 6 C s
140 -2.433356 5 C dxx 134 -2.037072 5 C dxx
139 -2.044534 5 C dzz 137 -2.007983 5 C dyy
Vector 430 Occ=0.000000D+00 E= 8.823880D+00
MO Center= -3.1D+00, 8.4D-01, -2.1D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.131567 1 C s 6 5.982004 1 C s
39 4.121746 2 C s 14 3.521773 1 C s
43 -3.336873 2 C s 18 -2.830097 1 C dxx
21 -2.828416 1 C dyy 23 -2.826683 1 C dzz
35 2.685891 2 C s 27 -2.190573 1 C dyy
Vector 431 Occ=0.000000D+00 E= 8.898186D+00
MO Center= -1.4D+00, 9.0D-02, -2.8D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.065896 2 C s 10 -4.774738 1 C s
300 -4.066150 11 C s 35 3.968210 2 C s
296 -3.201657 11 C s 50 -2.286198 2 C dyy
52 -2.288867 2 C dzz 56 -2.281185 2 C dyy
58 -2.287616 2 C dzz 47 -2.231376 2 C dxx
Vector 432 Occ=0.000000D+00 E= 8.905624D+00
MO Center= -4.3D-01, -9.4D-01, -1.7D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 6.742580 11 C s 39 5.625854 2 C s
296 4.525421 11 C s 10 -3.394919 1 C s
304 2.663008 11 C s 35 2.570736 2 C s
308 -2.454491 11 C dxx 311 -2.457247 11 C dyy
313 -2.446533 11 C dzz 314 -2.437309 11 C dxx
Vector 433 Occ=0.000000D+00 E= 8.977200D+00
MO Center= 1.5D+00, 6.9D-01, 3.4D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.815542 7 C s 271 5.360087 10 C s
155 -4.570524 6 C s 242 -4.180905 9 C s
188 -3.531708 7 C s 304 3.469050 11 C s
180 3.340127 7 C s 151 -2.709458 6 C s
267 2.680632 10 C s 300 -2.610864 11 C s
Vector 434 Occ=0.000000D+00 E= 8.994680D+00
MO Center= 1.6D+00, 4.9D-01, 2.9D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.121278 5 C s 213 5.627409 8 C s
155 -4.428220 6 C s 217 -4.331722 8 C s
159 3.651399 6 C s 242 -3.369543 9 C s
209 3.268848 8 C s 271 -2.657753 10 C s
122 2.526483 5 C s 140 -2.362507 5 C dxx
Vector 435 Occ=0.000000D+00 E= 9.105414D+00
MO Center= 1.5D+00, 3.7D-01, 2.8D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.139183 5 C s 271 -8.149398 10 C s
242 7.001711 9 C s 155 -6.592429 6 C s
213 -6.261238 8 C s 184 6.010447 7 C s
300 2.930363 11 C s 238 2.345625 9 C s
209 -2.152712 8 C s 217 2.085319 8 C s
Vector 436 Occ=0.000000D+00 E= 1.773395D+01
MO Center= -1.2D-01, -2.4D+00, -1.6D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
354 5.824496 13 O s 325 4.990360 12 O s
358 4.322005 13 O s 329 3.923035 12 O s
217 2.909365 8 C s 366 -2.473174 13 O dxx
369 -2.475569 13 O dyy 371 -2.484793 13 O dzz
337 -2.111375 12 O dxx 340 -2.116307 12 O dyy
Vector 437 Occ=0.000000D+00 E= 1.785585D+01
MO Center= -1.5D+00, 1.6D+00, -1.0D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 7.185199 3 O s 68 6.778723 3 O s
76 -3.143175 3 O dxx 79 -3.148094 3 O dyy
81 -3.148449 3 O dzz 217 -2.729819 8 C s
82 -2.694262 3 O dxx 85 -2.647949 3 O dyy
87 -2.645155 3 O dzz 72 -2.424173 3 O s
Vector 438 Occ=0.000000D+00 E= 1.798291D+01
MO Center= 9.5D-02, -2.3D+00, -2.0D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 6.091211 12 O s 325 5.408672 12 O s
358 -4.884976 13 O s 354 -4.357083 13 O s
126 2.871479 5 C s 337 -2.418109 12 O dxx
340 -2.426478 12 O dyy 342 -2.423018 12 O dzz
97 2.405520 4 O s 93 2.218273 4 O s
Vector 439 Occ=0.000000D+00 E= 1.801766D+01
MO Center= -1.1D+00, 6.5D-02, 3.2D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.550442 4 O s 93 6.742218 4 O s
108 -3.080453 4 O dyy 105 -3.057843 4 O dxx
110 -3.071900 4 O dzz 111 -2.885050 4 O dxx
116 -2.794965 4 O dzz 114 -2.779465 4 O dyy
127 2.376103 5 C px 68 -2.338731 3 O s
Vector 440 Occ=0.000000D+00 E= 3.482788D+01
MO Center= 1.8D+00, 6.3D-01, 3.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.069991 5 C s 242 3.275376 9 C s
14 3.241148 1 C s 209 3.228764 8 C s
184 3.163538 7 C s 151 2.860941 6 C s
238 2.711651 9 C s 180 2.691861 7 C s
43 -2.547899 2 C s 205 -2.155381 8 C s
Vector 441 Occ=0.000000D+00 E= 3.535153D+01
MO Center= -3.1D+00, 8.1D-01, -1.6D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.639691 1 C s 6 5.630849 1 C s
14 4.426921 1 C s 43 -4.207425 2 C s
2 -4.152303 1 C s 39 3.959429 2 C s
18 -2.541824 1 C dxx 21 -2.530597 1 C dyy
23 -2.529023 1 C dzz 24 -2.485339 1 C dxx
Vector 442 Occ=0.000000D+00 E= 3.582744D+01
MO Center= 1.5D+00, 8.6D-02, 2.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 7.045084 11 C s 184 -5.763942 7 C s
242 4.304900 9 C s 271 -4.258477 10 C s
180 -3.979290 7 C s 176 3.105509 7 C s
296 2.828404 11 C s 292 -2.716728 11 C s
43 2.692810 2 C s 14 -2.547981 1 C s
Vector 443 Occ=0.000000D+00 E= 3.588765D+01
MO Center= -2.0D+00, 1.0D+00, -3.1D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.622432 2 C s 10 -5.916651 1 C s
35 4.234219 2 C s 31 -4.174529 2 C s
53 -3.371105 2 C dxx 56 -3.307700 2 C dyy
58 -3.245665 2 C dzz 50 -2.565706 2 C dyy
52 -2.569463 2 C dzz 47 -2.532139 2 C dxx
Vector 444 Occ=0.000000D+00 E= 3.596684D+01
MO Center= 1.7D+00, 9.7D-01, 3.8D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.150799 6 C s 213 -5.363064 8 C s
217 4.755692 8 C s 242 4.533944 9 C s
151 3.607331 6 C s 209 -3.252745 8 C s
147 -3.133514 6 C s 160 -2.791437 6 C px
172 -2.724071 6 C dyy 205 2.678781 8 C s
Vector 445 Occ=0.000000D+00 E= 3.614817D+01
MO Center= 1.3D+00, -4.7D-01, 1.1D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.756124 8 C s 304 -5.352356 11 C s
188 4.827564 7 C s 184 -4.104492 7 C s
267 -3.975498 10 C s 271 -3.910669 10 C s
300 -3.691447 11 C s 296 -3.536231 11 C s
209 3.166230 8 C s 159 3.032557 6 C s
Vector 446 Occ=0.000000D+00 E= 3.630607D+01
MO Center= 1.2D+00, -4.9D-01, 1.2D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 5.016527 10 C s 300 -4.670058 11 C s
238 4.514806 9 C s 126 -4.161733 5 C s
151 -3.416063 6 C s 234 -2.796716 9 C s
285 -2.381774 10 C dxx 127 -2.300021 5 C px
292 2.292725 11 C s 217 2.254386 8 C s
Vector 447 Occ=0.000000D+00 E= 3.639525D+01
MO Center= 7.2D-01, 2.6D-01, 2.7D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.888197 5 C s 122 3.716034 5 C s
242 -3.266006 9 C s 267 3.188094 10 C s
118 -3.089714 5 C s 180 -3.101976 7 C s
140 -3.000896 5 C dxx 217 -2.787416 8 C s
184 -2.603754 7 C s 300 -2.585993 11 C s
Vector 448 Occ=0.000000D+00 E= 3.686538D+01
MO Center= 9.4D-01, 4.0D-01, 3.0D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.999232 5 C s 271 -5.749672 10 C s
155 -4.445839 6 C s 122 4.083547 5 C s
242 3.935287 9 C s 300 3.635552 11 C s
118 -3.062821 5 C s 151 -2.978354 6 C s
209 -2.979282 8 C s 238 2.964662 9 C s
Vector 449 Occ=0.000000D+00 E= 6.723109D+01
MO Center= 1.2D-01, -2.4D+00, -2.9D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 4.691306 12 O s 325 3.919827 12 O s
354 3.374126 13 O s 358 3.268817 13 O s
321 -3.192931 12 O s 217 2.868993 8 C s
350 -2.695000 13 O s 159 -2.089704 6 C s
320 1.998460 12 O s 343 -1.829066 12 O dxx
Vector 450 Occ=0.000000D+00 E= 6.768180D+01
MO Center= -1.5D+00, 1.5D+00, -1.1D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.226713 3 O s 64 4.979495 3 O s
60 -4.199419 3 O s 217 -2.690081 8 C s
59 2.612030 3 O s 82 -2.518144 3 O dxx
85 -2.481927 3 O dyy 87 -2.481846 3 O dzz
72 -2.457413 3 O s 76 -2.286665 3 O dxx
Vector 451 Occ=0.000000D+00 E= 6.811152D+01
MO Center= -4.8D-02, -2.6D+00, -1.4D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 -6.056074 13 O s 329 5.912631 12 O s
354 -3.813804 13 O s 325 3.329919 12 O s
350 3.286231 13 O s 321 -2.912735 12 O s
126 2.718126 5 C s 272 2.308950 10 C px
377 2.064632 13 O dzz 349 -2.032978 13 O s
Vector 452 Occ=0.000000D+00 E= 6.898086D+01
MO Center= -1.2D+00, 3.4D-01, 4.7D-01, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.802339 4 O s 93 5.084057 4 O s
89 -4.476684 4 O s 127 3.170638 5 C px
217 -3.145604 8 C s 111 -3.052202 4 O dxx
116 -2.950711 4 O dzz 114 -2.921693 4 O dyy
88 2.742735 4 O s 108 -2.496297 4 O dyy
center of mass
--------------
x = 0.03166594 y = -0.04860347 z = -0.00617071
moments of inertia (a.u.)
------------------
1823.552209421407 271.618757002429 -217.685587887650
271.618757002429 2323.447813410150 -35.188545242019
-217.685587887650 -35.188545242019 3831.117780933102
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -47.000000 -47.000000 94.000000
1 1 0 0 -0.658688 -0.260208 -0.260208 -0.138272
1 0 1 0 1.576798 0.541728 0.541728 0.493342
1 0 0 1 0.846701 -0.084894 -0.084894 1.016489
2 2 0 0 -42.577969 -630.527441 -630.527441 1218.476913
2 1 1 0 3.137336 69.221531 69.221531 -135.305726
2 1 0 1 -0.354078 -57.391349 -57.391349 114.428620
2 0 2 0 -65.522711 -468.655104 -468.655104 871.787498
2 0 1 1 1.797463 -10.926167 -10.926167 23.649797
2 0 0 2 -58.078699 -71.051030 -71.051030 84.023361
Line search:
step= 1.00 grad=-4.1D-07 hess= 8.0D-08 energy= -648.178809 mode=accept
new step= 1.00 predicted energy= -648.178809
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 C 6.0000 -3.46452010 0.75953765 -0.14936689
2 C 6.0000 -2.02912171 1.09247322 -0.39105458
3 O 8.0000 -1.59619447 1.86956073 -1.18140722
4 O 8.0000 -1.22747062 0.34566368 0.45119530
5 C 6.0000 0.15777181 0.46561762 0.35293065
6 C 6.0000 0.75229039 1.69703968 0.56253253
7 C 6.0000 2.13159545 1.80287879 0.51991895
8 C 6.0000 2.91056939 0.68099570 0.26974993
9 C 6.0000 2.30302362 -0.54292251 0.06777804
10 C 6.0000 0.91588712 -0.67934187 0.10874800
11 C 6.0000 0.38073442 -2.06556010 -0.10958626
12 O 8.0000 1.08527111 -2.96413560 -0.47591517
13 O 8.0000 -0.91759862 -2.27761369 0.13933848
14 H 1.0000 -3.69910669 0.83728691 0.91217315
15 H 1.0000 -3.65748173 -0.27021309 -0.45681982
16 H 1.0000 -4.08994177 1.43266379 -0.72764858
17 H 1.0000 0.13389776 2.56375255 0.74721550
18 H 1.0000 2.59657012 2.76703232 0.68235196
19 H 1.0000 3.98918597 0.76199053 0.23575353
20 H 1.0000 2.88132434 -1.43597773 -0.12848771
21 H 1.0000 -1.32906006 -1.44757989 0.41777171
Atomic Mass
-----------
C 12.000000
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 779.8730618475
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.1382722875 0.4933419205 1.0164893351
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C9H8O4 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 : 21
No. of electrons : 94
Alpha electrons : 47
Beta electrons : 47
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: 457
number of shells: 191
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-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.
--- ---------- --------- --------- ---------
C 0.70 49 20.0 434
O 0.60 49 18.0 434
H 0.35 45 21.0 434
Grid pruning is: on
Number of quadrature shells: 997
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 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.62645E-07
Largest S eigenvalue : 7.80075E-06
!! The overlap matrix has 5 vectors deemed linearly dependent with
eigenvalues:
4.63D-07 1.32D-06 3.50D-06 5.64D-06 7.80D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe0 formula=C9H8O4 charge=0 mult=1
Time after variat. SCF: 7386.4
Time prior to 1st pass: 7386.5
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.08 62083302
Stack Space remaining (MW): 62.26 62256188
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -648.1788090143 -1.43D+03 1.21D-06 1.17D-07 7446.9
d= 0,ls=0.0,diis 2 -648.1788089780 3.63D-08 8.25D-07 5.11D-07 7506.5
Total DFT energy = -648.178808978018
One electron energy = -2430.604242077238
Coulomb energy = 1088.092274844383
Exchange-Corr. energy = -85.539903592678
Nuclear repulsion energy = 779.873061847515
Numeric. integr. density = 93.999994573658
Total iterative time = 120.0s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.930194D+01
MO Center= -1.2D+00, 3.5D-01, 4.5D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.552835 4 O s 89 0.464187 4 O s
97 0.040648 4 O s
Vector 2 Occ=2.000000D+00 E=-1.925377D+01
MO Center= -9.2D-01, -2.3D+00, 1.4D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
349 0.552776 13 O s 350 0.464451 13 O s
358 0.031783 13 O s
Vector 3 Occ=2.000000D+00 E=-1.923254D+01
MO Center= -1.6D+00, 1.9D+00, -1.2D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.552749 3 O s 60 0.464518 3 O s
68 0.034354 3 O s
Vector 4 Occ=2.000000D+00 E=-1.919324D+01
MO Center= 1.1D+00, -3.0D+00, -4.8D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
320 0.552751 12 O s 321 0.464529 12 O s
329 0.034690 12 O s
Vector 5 Occ=2.000000D+00 E=-1.039241D+01
MO Center= -2.0D+00, 1.1D+00, -3.9D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565175 2 C s 31 0.455138 2 C s
39 0.078452 2 C s
Vector 6 Occ=2.000000D+00 E=-1.036346D+01
MO Center= 3.8D-01, -2.1D+00, -1.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
291 0.565209 11 C s 292 0.455025 11 C s
300 0.054856 11 C s 296 0.026046 11 C s
Vector 7 Occ=2.000000D+00 E=-1.032514D+01
MO Center= 1.6D-01, 4.7D-01, 3.5D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.565221 5 C s 118 0.454649 5 C s
126 0.047082 5 C s 122 0.029985 5 C s
Vector 8 Occ=2.000000D+00 E=-1.026775D+01
MO Center= 9.2D-01, -6.8D-01, 1.1D-01, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 0.565025 10 C s 263 0.454574 10 C s
271 0.036920 10 C s 267 0.032202 10 C s
Vector 9 Occ=2.000000D+00 E=-1.026013D+01
MO Center= -3.5D+00, 7.6D-01, -1.5D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565091 1 C s 2 0.455008 1 C s
10 0.055578 1 C s 14 0.031691 1 C s
6 0.027889 1 C s 43 -0.027529 2 C s
Vector 10 Occ=2.000000D+00 E=-1.025741D+01
MO Center= 2.1D+00, 1.8D+00, 5.2D-01, r^2= 8.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.556440 7 C s 176 0.447915 7 C s
146 0.096031 6 C s 147 0.077335 6 C s
184 0.041145 7 C s 180 0.031066 7 C s
Vector 11 Occ=2.000000D+00 E=-1.025544D+01
MO Center= 7.9D-01, 1.7D+00, 5.6D-01, r^2= 8.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.556859 6 C s 147 0.448124 6 C s
175 -0.096011 7 C s 176 -0.077238 7 C s
151 0.034008 6 C s 155 0.033460 6 C s
Vector 12 Occ=2.000000D+00 E=-1.025214D+01
MO Center= 2.3D+00, -5.3D-01, 7.0D-02, r^2= 5.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 0.561506 9 C s 234 0.451888 9 C s
204 0.062439 8 C s 205 0.050323 8 C s
238 0.033222 9 C s 242 0.031463 9 C s
Vector 13 Occ=2.000000D+00 E=-1.024909D+01
MO Center= 2.9D+00, 6.7D-01, 2.7D-01, r^2= 5.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 0.561201 8 C s 205 0.451703 8 C s
233 -0.062657 9 C s 234 -0.050356 9 C s
213 0.039451 8 C s 209 0.032703 8 C s
Vector 14 Occ=2.000000D+00 E=-1.182962D+00
MO Center= -1.3D+00, 7.2D-01, -3.5D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.418187 4 O s 97 0.255123 4 O s
64 0.230565 3 O s 35 0.197015 2 C s
68 0.147596 3 O s 89 -0.139977 4 O s
122 0.093144 5 C s 88 -0.090653 4 O s
31 -0.086180 2 C s 39 0.085191 2 C s
Vector 15 Occ=2.000000D+00 E=-1.141424D+00
MO Center= -2.7D-01, -2.1D+00, -5.0D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
354 0.407451 13 O s 325 0.242144 12 O s
358 0.241883 13 O s 296 0.221849 11 C s
350 -0.136667 13 O s 329 0.128216 12 O s
292 -0.095551 11 C s 349 -0.088611 13 O s
321 -0.082273 12 O s 64 -0.081415 3 O s
Vector 16 Occ=2.000000D+00 E=-1.098016D+00
MO Center= -1.5D+00, 1.2D+00, -5.5D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.415918 3 O s 93 -0.298296 4 O s
68 0.248401 3 O s 97 -0.197668 4 O s
60 -0.142013 3 O s 35 0.125814 2 C s
89 0.099552 4 O s 38 -0.092379 2 C pz
59 -0.092224 3 O s 37 0.088497 2 C py
Vector 17 Occ=2.000000D+00 E=-1.055847D+00
MO Center= 3.2D-01, -2.5D+00, -1.9D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 0.409016 12 O s 354 -0.315226 13 O s
329 0.281889 12 O s 358 -0.193784 13 O s
321 -0.140439 12 O s 297 0.112351 11 C px
350 0.105493 13 O s 296 0.098479 11 C s
320 -0.091114 12 O s 293 0.089671 11 C px
Vector 18 Occ=2.000000D+00 E=-9.176205D-01
MO Center= 1.3D+00, 4.9D-01, 2.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.215021 10 C s 122 0.213511 5 C s
238 0.200357 9 C s 151 0.196638 6 C s
180 0.197339 7 C s 209 0.182878 8 C s
93 -0.080422 4 O s 263 -0.080434 10 C s
271 0.078324 10 C s 118 -0.077497 5 C s
Vector 19 Occ=2.000000D+00 E=-8.321040D-01
MO Center= -9.7D-01, 7.0D-01, 7.7D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.271257 1 C s 35 0.201401 2 C s
209 0.180794 8 C s 122 -0.167099 5 C s
180 0.149251 7 C s 94 -0.126318 4 O px
68 -0.106976 3 O s 64 -0.104301 3 O s
238 0.104627 9 C s 2 -0.098612 1 C s
Vector 20 Occ=2.000000D+00 E=-8.127684D-01
MO Center= 1.1D+00, 3.5D-01, 2.6D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.278520 10 C s 151 -0.246096 6 C s
180 -0.223681 7 C s 238 0.200363 9 C s
263 -0.102160 10 C s 124 -0.089027 5 C py
147 0.088764 6 C s 6 0.086923 1 C s
296 0.085694 11 C s 176 0.084782 7 C s
Vector 21 Occ=2.000000D+00 E=-7.857282D-01
MO Center= -2.7D-01, 6.7D-01, 1.1D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.267838 1 C s 209 -0.233375 8 C s
122 0.191398 5 C s 151 0.173307 6 C s
238 -0.157633 9 C s 93 -0.111530 4 O s
2 -0.099277 1 C s 36 -0.090844 2 C px
205 0.085589 8 C s 10 0.080345 1 C s
Vector 22 Occ=2.000000D+00 E=-6.975452D-01
MO Center= -3.7D-01, 3.7D-01, 1.7D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.188311 4 O px 209 0.184383 8 C s
6 0.157777 1 C s 98 0.146023 4 O px
35 -0.143141 2 C s 90 0.125524 4 O px
296 -0.125408 11 C s 151 -0.123372 6 C s
267 -0.118647 10 C s 122 0.116034 5 C s
Vector 23 Occ=2.000000D+00 E=-6.807291D-01
MO Center= 1.2D+00, 2.4D-01, 2.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.241114 7 C s 238 -0.218674 9 C s
296 0.185601 11 C s 151 -0.152622 6 C s
124 -0.118332 5 C py 211 0.113277 8 C py
267 0.109572 10 C s 354 -0.105101 13 O s
268 -0.097207 10 C px 419 0.089045 18 H s
Vector 24 Occ=2.000000D+00 E=-6.450013D-01
MO Center= -3.4D-01, -1.5D+00, 1.5D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
355 0.246864 13 O px 296 0.207405 11 C s
351 0.165322 13 O px 359 0.158586 13 O px
449 -0.155651 21 H s 297 -0.131274 11 C px
325 -0.130469 12 O s 448 -0.127059 21 H s
356 -0.115655 13 O py 329 -0.109174 12 O s
Vector 25 Occ=2.000000D+00 E=-6.245710D-01
MO Center= 5.9D-01, 2.7D-01, 2.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.175225 5 C s 238 -0.150384 9 C s
269 0.146669 10 C py 35 0.142677 2 C s
123 0.127739 5 C px 151 -0.122277 6 C s
439 -0.103605 20 H s 265 0.100013 10 C py
242 -0.097832 9 C s 409 -0.097435 17 H s
Vector 26 Occ=2.000000D+00 E=-5.734311D-01
MO Center= 9.3D-01, -6.7D-02, 1.6D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.151051 8 C s 429 0.124263 19 H s
298 0.122391 11 C py 238 -0.121175 9 C s
93 -0.115499 4 O s 152 -0.115731 6 C px
356 0.108739 13 O py 296 0.106679 11 C s
180 -0.105674 7 C s 269 -0.106108 10 C py
Vector 27 Occ=2.000000D+00 E=-5.452501D-01
MO Center= -1.9D+00, 9.8D-01, -3.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.225533 2 C s 68 -0.167454 3 O s
36 -0.163194 2 C px 65 -0.160943 3 O px
7 0.151135 1 C px 64 -0.143555 3 O s
14 -0.142222 1 C s 69 -0.121729 3 O px
44 -0.113243 2 C px 61 -0.110803 3 O px
Vector 28 Occ=2.000000D+00 E=-5.429285D-01
MO Center= -3.6D-01, 8.1D-01, -1.1D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.186807 3 O s 68 0.163947 3 O s
94 -0.139142 4 O px 35 -0.130822 2 C s
95 -0.128505 4 O py 67 -0.124234 3 O pz
99 -0.121462 4 O py 98 -0.114840 4 O px
66 0.109992 3 O py 97 0.108928 4 O s
Vector 29 Occ=2.000000D+00 E=-5.364560D-01
MO Center= -7.8D-01, 6.1D-01, 5.0D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.200751 4 O pz 100 0.184168 4 O pz
92 0.135267 4 O pz 37 0.115656 2 C py
14 -0.111174 1 C s 304 0.110714 11 C s
66 0.100702 3 O py 38 0.095914 2 C pz
272 0.093048 10 C px 131 -0.090170 5 C px
Vector 30 Occ=2.000000D+00 E=-5.117410D-01
MO Center= 9.7D-01, 7.6D-01, 1.6D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.161145 7 C py 210 0.143048 8 C px
419 0.130581 18 H s 296 -0.121253 11 C s
178 0.110974 7 C py 429 0.103080 19 H s
124 -0.100208 5 C py 269 0.100685 10 C py
206 0.099420 8 C px 66 0.094854 3 O py
Vector 31 Occ=2.000000D+00 E=-4.974923D-01
MO Center= -7.0D-01, 6.7D-01, -1.3D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.161160 3 O pz 37 0.131098 2 C py
71 0.118018 3 O pz 63 0.110045 3 O pz
181 -0.110551 7 C px 379 0.104081 14 H s
211 -0.102478 8 C py 68 -0.100529 3 O s
240 0.099797 9 C py 9 0.097567 1 C pz
Vector 32 Occ=2.000000D+00 E=-4.763602D-01
MO Center= 1.9D-02, -1.7D+00, -1.2D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
299 0.223728 11 C pz 357 0.192047 13 O pz
361 0.163445 13 O pz 295 0.144220 11 C pz
353 0.127911 13 O pz 328 0.125766 12 O pz
303 0.114653 11 C pz 327 -0.113710 12 O py
332 0.108081 12 O pz 270 0.099969 10 C pz
Vector 33 Occ=2.000000D+00 E=-4.719851D-01
MO Center= 9.2D-01, -1.5D-01, 1.2D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.155503 6 C py 409 0.138409 17 H s
439 -0.138504 20 H s 240 0.122300 9 C py
239 -0.112969 9 C px 408 0.107827 17 H s
149 0.106971 6 C py 267 0.104344 10 C s
438 -0.104086 20 H s 122 -0.100918 5 C s
Vector 34 Occ=2.000000D+00 E=-4.644144D-01
MO Center= 6.3D-01, -1.4D+00, -1.3D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 0.213702 12 O s 325 0.188645 12 O s
327 -0.185741 12 O py 297 -0.134198 11 C px
323 -0.130885 12 O py 331 -0.127092 12 O py
326 0.121587 12 O px 298 0.112995 11 C py
328 -0.112375 12 O pz 239 -0.099539 9 C px
Vector 35 Occ=2.000000D+00 E=-4.570905D-01
MO Center= -2.1D+00, 4.6D-01, -3.0D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.178110 1 C py 399 0.148743 16 H s
96 -0.137750 4 O pz 68 0.134052 3 O s
66 0.128655 3 O py 389 -0.125498 15 H s
4 0.123257 1 C py 67 -0.118928 3 O pz
14 0.114973 1 C s 100 -0.115399 4 O pz
Vector 36 Occ=2.000000D+00 E=-4.482555D-01
MO Center= -1.7D+00, 7.6D-01, -5.5D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
399 0.184237 16 H s 7 -0.164141 1 C px
94 -0.140884 4 O px 9 -0.139120 1 C pz
398 0.128018 16 H s 98 -0.126884 4 O px
210 0.118226 8 C px 123 0.117126 5 C px
3 -0.112118 1 C px 93 0.108205 4 O s
Vector 37 Occ=2.000000D+00 E=-4.342070D-01
MO Center= -1.4D+00, 5.8D-01, 8.0D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.183598 4 O py 99 0.180420 4 O py
128 -0.158064 5 C py 379 -0.152409 14 H s
9 -0.148592 1 C pz 389 0.148588 15 H s
91 0.124566 4 O py 8 -0.123468 1 C py
66 0.110130 3 O py 211 -0.107721 8 C py
Vector 38 Occ=2.000000D+00 E=-4.286295D-01
MO Center= 6.3D-01, -4.3D-01, 2.1D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
356 0.221503 13 O py 358 -0.163969 13 O s
360 0.164586 13 O py 352 0.151233 13 O py
354 -0.137963 13 O s 181 0.130423 7 C px
419 0.123861 18 H s 152 -0.120916 6 C px
449 0.120335 21 H s 182 0.110444 7 C py
Vector 39 Occ=2.000000D+00 E=-4.083691D-01
MO Center= 1.1D-01, 6.3D-01, -7.1D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.153542 3 O pz 183 -0.123316 7 C pz
71 0.120468 3 O pz 125 -0.118130 5 C pz
66 0.115028 3 O py 154 -0.114408 6 C pz
241 -0.112239 9 C pz 70 0.104236 3 O py
63 0.103445 3 O pz 37 0.099772 2 C py
Vector 40 Occ=2.000000D+00 E=-3.975715D-01
MO Center= 1.3D+00, 5.5D-01, 1.6D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.143325 7 C py 240 0.131311 9 C py
212 -0.116175 8 C pz 439 -0.115945 20 H s
211 -0.103340 8 C py 186 0.097971 7 C py
178 0.096815 7 C py 124 0.090106 5 C py
244 0.089028 9 C py 438 -0.088881 20 H s
Vector 41 Occ=2.000000D+00 E=-3.881377D-01
MO Center= 8.9D-01, -3.6D-02, 1.5D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
356 0.161896 13 O py 268 0.146191 10 C px
210 0.142745 8 C px 239 -0.141572 9 C px
360 0.126707 13 O py 429 0.121294 19 H s
352 0.110042 13 O py 96 -0.109016 4 O pz
152 0.108950 6 C px 181 -0.107666 7 C px
Vector 42 Occ=2.000000D+00 E=-3.634579D-01
MO Center= -1.2D-01, 2.6D-01, -2.2D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 0.224003 5 C py 95 -0.198413 4 O py
99 -0.197594 4 O py 96 -0.135955 4 O pz
100 -0.136394 4 O pz 91 -0.134593 4 O py
66 0.130431 3 O py 67 0.126894 3 O pz
356 -0.126278 13 O py 70 0.115884 3 O py
Vector 43 Occ=2.000000D+00 E=-3.393308D-01
MO Center= 6.8D-02, -2.2D+00, -9.1D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
357 0.305941 13 O pz 361 0.280434 13 O pz
328 -0.261279 12 O pz 332 -0.220922 12 O pz
353 0.203993 13 O pz 324 -0.173935 12 O pz
299 -0.079240 11 C pz 355 0.075940 13 O px
101 -0.073853 4 O s 356 -0.072254 13 O py
Vector 44 Occ=2.000000D+00 E=-3.298017D-01
MO Center= -1.6D+00, 1.4D+00, -7.6D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.358665 3 O px 69 0.322043 3 O px
61 0.242936 3 O px 14 0.215941 1 C s
43 -0.164544 2 C s 44 0.144039 2 C px
95 -0.127293 4 O py 99 -0.117285 4 O py
67 0.113738 3 O pz 71 0.105443 3 O pz
Vector 45 Occ=2.000000D+00 E=-3.004580D-01
MO Center= 8.9D-01, -2.3D+00, -2.8D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
326 0.290674 12 O px 330 0.258996 12 O px
327 0.241828 12 O py 331 0.220961 12 O py
322 0.197808 12 O px 323 0.163709 12 O py
304 -0.124782 11 C s 355 0.125052 13 O px
269 0.122178 10 C py 300 -0.110907 11 C s
Vector 46 Occ=2.000000D+00 E=-2.908612D-01
MO Center= 1.3D+00, -3.5D-02, 1.5D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
270 0.223043 10 C pz 183 -0.198856 7 C pz
274 0.172696 10 C pz 187 -0.161810 7 C pz
154 -0.143641 6 C pz 241 0.144318 9 C pz
266 0.139153 10 C pz 328 -0.130445 12 O pz
179 -0.125350 7 C pz 327 0.117208 12 O py
Vector 47 Occ=2.000000D+00 E=-2.856004D-01
MO Center= 1.3D+00, 5.6D-01, 3.0D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.221513 5 C pz 212 -0.219080 8 C pz
129 0.189362 5 C pz 216 -0.181665 8 C pz
154 0.169885 6 C pz 241 -0.163177 9 C pz
121 0.138555 5 C pz 158 0.138733 6 C pz
208 -0.138104 8 C pz 245 -0.128386 9 C pz
Vector 48 Occ=0.000000D+00 E=-6.088348D-02
MO Center= 1.1D+00, -2.4D-01, 1.4D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 0.450530 10 C pz 133 -0.341663 5 C pz
187 0.270221 7 C pz 191 0.261051 7 C pz
274 0.243925 10 C pz 131 -0.233550 5 C px
249 -0.225348 9 C pz 43 -0.222495 2 C s
303 0.210423 11 C pz 129 -0.201739 5 C pz
Vector 49 Occ=0.000000D+00 E=-3.554776D-02
MO Center= 2.8D-01, 8.1D-01, 6.3D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -0.675112 2 C s 14 0.626651 1 C s
162 0.456856 6 C pz 131 -0.354032 5 C px
133 -0.354369 5 C pz 217 -0.344109 8 C s
160 0.330409 6 C px 188 -0.312219 7 C s
41 0.280878 2 C py 249 0.280460 9 C pz
Vector 50 Occ=0.000000D+00 E=-1.630119D-02
MO Center= -9.5D-01, 9.4D-01, 5.6D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.105798 1 C s 381 -0.745897 14 H s
411 -0.721477 17 H s 217 0.530876 8 C s
131 0.498672 5 C px 44 0.410019 2 C px
160 -0.406378 6 C px 161 0.342762 6 C py
42 0.322168 2 C pz 220 0.318234 8 C pz
Vector 51 Occ=0.000000D+00 E=-1.078750D-02
MO Center= -2.8D+00, 7.6D-01, 3.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.637427 1 C s 217 1.265621 8 C s
43 -1.233563 2 C s 381 -1.199516 14 H s
411 -1.129988 17 H s 391 -1.056378 15 H s
160 -0.915637 6 C px 401 -0.634234 16 H s
246 0.562404 9 C s 190 0.506126 7 C py
Vector 52 Occ=0.000000D+00 E= 1.385593D-03
MO Center= 2.3D+00, 2.1D+00, 5.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.073089 1 C s 43 -2.471019 2 C s
421 2.449924 18 H s 217 -2.247433 8 C s
190 -1.800059 7 C py 431 1.805632 19 H s
131 -1.495323 5 C px 188 -1.192413 7 C s
160 1.048151 6 C px 411 0.961206 17 H s
Vector 53 Occ=0.000000D+00 E= 1.725646D-02
MO Center= 1.4D+00, 9.8D-01, 5.1D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
411 3.439580 17 H s 217 2.827527 8 C s
431 -2.683790 19 H s 161 -2.253790 6 C py
159 -2.220943 6 C s 218 1.923358 8 C px
441 -1.900026 20 H s 189 -1.845619 7 C px
248 -1.656768 9 C py 421 1.114824 18 H s
Vector 54 Occ=0.000000D+00 E= 2.555270D-02
MO Center= -2.3D+00, 7.0D-01, 3.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.136556 1 C s 43 -4.376143 2 C s
401 -2.767052 16 H s 451 1.890913 21 H s
411 1.843890 17 H s 131 -1.757097 5 C px
160 1.590540 6 C px 248 1.360696 9 C py
161 -1.255328 6 C py 431 -1.259189 19 H s
Vector 55 Occ=0.000000D+00 E= 3.256290D-02
MO Center= -1.9D+00, 4.6D-01, 1.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.878526 1 C s 43 -4.879091 2 C s
381 -3.154119 14 H s 44 2.419457 2 C px
431 -2.088703 19 H s 411 1.833058 17 H s
15 1.822390 1 C px 160 1.720891 6 C px
218 1.661750 8 C px 391 1.592730 15 H s
Vector 56 Occ=0.000000D+00 E= 3.361906D-02
MO Center= 2.5D-01, 8.4D-01, 2.1D-01, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
421 -4.387504 18 H s 14 4.221015 1 C s
43 -3.434041 2 C s 190 3.370438 7 C py
411 2.827568 17 H s 441 2.822009 20 H s
161 -2.212140 6 C py 248 2.211045 9 C py
401 1.526999 16 H s 277 -1.514336 10 C py
Vector 57 Occ=0.000000D+00 E= 4.362525D-02
MO Center= 4.8D-01, -5.4D-01, 1.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 1.593844 15 H s 401 -1.293240 16 H s
14 -1.195953 1 C s 431 0.942961 19 H s
451 -0.918711 21 H s 220 0.801689 8 C pz
133 -0.790370 5 C pz 191 -0.762128 7 C pz
190 0.737583 7 C py 421 -0.732244 18 H s
Vector 58 Occ=0.000000D+00 E= 4.665327D-02
MO Center= -3.7D-01, 3.3D-01, 2.6D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.816593 1 C s 43 -5.212860 2 C s
44 2.224402 2 C px 188 -2.132556 7 C s
391 -2.114183 15 H s 401 2.094472 16 H s
441 -2.044148 20 H s 421 1.843754 18 H s
411 -1.829221 17 H s 15 1.630229 1 C px
Vector 59 Occ=0.000000D+00 E= 5.075462D-02
MO Center= 3.8D-01, 8.1D-03, 1.1D-01, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.744919 1 C s 43 -7.698379 2 C s
218 -4.339699 8 C px 431 4.270240 19 H s
441 -4.126429 20 H s 217 4.067860 8 C s
159 -3.885867 6 C s 44 3.853129 2 C px
247 3.148197 9 C px 15 2.961884 1 C px
Vector 60 Occ=0.000000D+00 E= 5.758635D-02
MO Center= 2.0D-01, 7.1D-01, -4.0D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.559501 1 C s 44 4.155681 2 C px
217 -3.428527 8 C s 160 2.814426 6 C px
431 -2.816453 19 H s 441 2.736153 20 H s
421 2.698703 18 H s 159 2.598134 6 C s
190 -2.570249 7 C py 218 2.374392 8 C px
Vector 61 Occ=0.000000D+00 E= 6.252489D-02
MO Center= -5.7D-01, 1.4D-01, 7.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 4.269992 5 C px 451 2.723484 21 H s
391 -2.708571 15 H s 14 2.485756 1 C s
411 -2.077647 17 H s 401 2.041451 16 H s
101 1.809303 4 O s 161 1.560658 6 C py
160 -1.551106 6 C px 304 -1.318637 11 C s
Vector 62 Occ=0.000000D+00 E= 7.126820D-02
MO Center= -6.2D-03, 8.4D-01, -6.7D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
411 3.221904 17 H s 160 2.788990 6 C px
421 -2.735518 18 H s 431 2.274601 19 H s
188 -2.189760 7 C s 304 1.814814 11 C s
381 -1.669377 14 H s 190 1.658797 7 C py
247 1.553158 9 C px 159 -1.503845 6 C s
Vector 63 Occ=0.000000D+00 E= 8.033743D-02
MO Center= -6.6D-01, -7.3D-01, 2.5D-02, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.681951 2 C s 14 -7.338157 1 C s
131 4.852002 5 C px 217 4.619811 8 C s
441 -4.415361 20 H s 160 -3.842055 6 C px
188 3.633119 7 C s 248 -3.178100 9 C py
15 -3.137493 1 C px 159 -3.074908 6 C s
Vector 64 Occ=0.000000D+00 E= 8.411933D-02
MO Center= 4.2D-01, 1.7D-01, -1.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 3.159571 10 C pz 133 -2.527997 5 C pz
304 -1.890204 11 C s 14 -1.866033 1 C s
131 -1.861165 5 C px 411 1.810352 17 H s
307 -1.772871 11 C pz 249 -1.647291 9 C pz
217 -1.611850 8 C s 188 1.590397 7 C s
Vector 65 Occ=0.000000D+00 E= 9.294797D-02
MO Center= -1.7D+00, 4.3D-01, 2.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 6.114960 7 C s 217 5.572728 8 C s
304 -4.802175 11 C s 17 3.668973 1 C pz
160 -3.550272 6 C px 381 -3.504088 14 H s
44 -3.453776 2 C px 130 -2.966038 5 C s
277 -2.691627 10 C py 189 -2.243785 7 C px
Vector 66 Occ=0.000000D+00 E= 9.443184D-02
MO Center= -7.9D-01, 7.8D-01, -5.0D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.810247 1 C s 44 3.591123 2 C px
131 2.958247 5 C px 421 2.470565 18 H s
190 -2.390304 7 C py 46 2.269942 2 C pz
278 -2.199388 10 C pz 133 2.129664 5 C pz
381 -2.089707 14 H s 16 2.064609 1 C py
Vector 67 Occ=0.000000D+00 E= 1.006543D-01
MO Center= -1.3D+00, 1.1D-01, -3.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.367227 2 C s 304 15.236739 11 C s
188 -10.849829 7 C s 14 -9.877710 1 C s
159 -6.833792 6 C s 277 6.604876 10 C py
219 6.449854 8 C py 247 5.359338 9 C px
190 5.162472 7 C py 15 -4.775517 1 C px
Vector 68 Occ=0.000000D+00 E= 1.047101D-01
MO Center= 1.6D+00, 1.0D+00, 2.9D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 9.007333 8 C s 131 6.206376 5 C px
190 5.536784 7 C py 159 -4.838795 6 C s
160 -4.370963 6 C px 14 4.006175 1 C s
421 -3.879952 18 H s 304 3.681982 11 C s
219 3.617683 8 C py 44 3.262743 2 C px
Vector 69 Occ=0.000000D+00 E= 1.079695D-01
MO Center= -4.5D-01, 7.7D-01, 3.4D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.814930 6 C s 217 -10.702492 8 C s
189 6.598446 7 C px 131 -5.233454 5 C px
161 4.952757 6 C py 275 4.836787 10 C s
130 4.620765 5 C s 411 -4.514170 17 H s
190 -4.317522 7 C py 43 3.869181 2 C s
Vector 70 Occ=0.000000D+00 E= 1.164023D-01
MO Center= -2.9D-01, 6.1D-01, 2.6D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.738605 1 C s 217 17.160739 8 C s
188 14.137218 7 C s 304 -13.072919 11 C s
43 -12.537336 2 C s 160 -9.894924 6 C px
130 -6.264450 5 C s 44 5.943790 2 C px
132 -5.680962 5 C py 159 -5.402121 6 C s
Vector 71 Occ=0.000000D+00 E= 1.226824D-01
MO Center= 7.2D-01, 2.8D-01, 3.4D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 8.007843 7 C s 304 -7.316384 11 C s
160 -5.314219 6 C px 411 -4.575521 17 H s
246 -4.080957 9 C s 43 3.883384 2 C s
219 -3.752521 8 C py 130 -3.652783 5 C s
218 -3.316565 8 C px 451 3.202010 21 H s
Vector 72 Occ=0.000000D+00 E= 1.240711D-01
MO Center= 1.8D+00, -4.1D-02, 4.2D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 -14.650813 11 C s 188 14.572821 7 C s
218 10.747617 8 C px 159 9.969197 6 C s
431 -8.631189 19 H s 219 -8.243571 8 C py
43 8.050549 2 C s 14 -7.462187 1 C s
247 -7.274249 9 C px 246 -5.746584 9 C s
Vector 73 Occ=0.000000D+00 E= 1.290309D-01
MO Center= 8.6D-01, 6.9D-01, 2.6D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.115423 8 C s 411 5.969191 17 H s
161 -4.732046 6 C py 431 -4.217699 19 H s
218 3.969947 8 C px 159 -3.323793 6 C s
248 -3.179454 9 C py 44 -3.106337 2 C px
189 -3.044448 7 C px 391 -2.582338 15 H s
Vector 74 Occ=0.000000D+00 E= 1.316130D-01
MO Center= 1.9D+00, 1.2D+00, 4.2D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 11.298450 11 C s 190 10.948860 7 C py
188 -9.935386 7 C s 421 -9.603450 18 H s
43 -6.979451 2 C s 159 -6.588028 6 C s
248 6.227613 9 C py 219 5.596746 8 C py
277 4.670492 10 C py 441 4.657720 20 H s
Vector 75 Occ=0.000000D+00 E= 1.365731D-01
MO Center= 4.6D-01, -4.6D-02, 4.6D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 7.381542 8 C s 14 -5.348942 1 C s
441 -4.839759 20 H s 44 -4.557646 2 C px
189 -4.578444 7 C px 451 -4.197500 21 H s
248 -4.158167 9 C py 131 -3.590897 5 C px
246 3.291000 9 C s 160 -3.264084 6 C px
Vector 76 Occ=0.000000D+00 E= 1.396593D-01
MO Center= -1.6D-01, 5.0D-01, 2.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.919868 8 C s 159 -4.038697 6 C s
160 -3.013410 6 C px 401 -2.983706 16 H s
17 -2.687156 1 C pz 451 2.641817 21 H s
189 -2.588837 7 C px 381 2.575177 14 H s
190 2.260929 7 C py 277 2.123081 10 C py
Vector 77 Occ=0.000000D+00 E= 1.415830D-01
MO Center= -1.0D+00, 7.0D-01, 3.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 21.886728 1 C s 43 -14.864642 2 C s
188 -10.515013 7 C s 160 8.664180 6 C px
217 -6.606113 8 C s 44 6.269347 2 C px
304 4.768511 11 C s 130 4.642704 5 C s
411 4.570044 17 H s 131 -4.293016 5 C px
Vector 78 Occ=0.000000D+00 E= 1.466918D-01
MO Center= 2.4D-01, -5.6D-01, -8.0D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 14.814709 8 C s 159 -9.105995 6 C s
14 -7.827393 1 C s 189 -7.322688 7 C px
160 -6.862769 6 C px 190 5.401556 7 C py
391 4.302531 15 H s 304 4.197814 11 C s
219 3.871528 8 C py 246 3.313966 9 C s
Vector 79 Occ=0.000000D+00 E= 1.513089D-01
MO Center= -1.0D+00, 1.3D+00, -8.5D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.708582 1 C s 44 8.836011 2 C px
43 -6.787419 2 C s 217 -6.652968 8 C s
160 5.652341 6 C px 133 4.410300 5 C pz
401 4.100683 16 H s 15 4.015507 1 C px
162 -3.923197 6 C pz 451 -3.675062 21 H s
Vector 80 Occ=0.000000D+00 E= 1.525944D-01
MO Center= 5.6D-01, -1.0D-01, 2.1D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 7.923447 20 H s 247 -7.137742 9 C px
219 -6.272122 8 C py 248 6.092829 9 C py
14 -5.953375 1 C s 217 -5.893825 8 C s
44 -5.770462 2 C px 189 5.320883 7 C px
305 -4.883655 11 C px 131 -4.831748 5 C px
Vector 81 Occ=0.000000D+00 E= 1.602574D-01
MO Center= -6.5D-01, 1.9D-01, 3.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.698384 1 C s 43 -16.761712 2 C s
217 -8.456941 8 C s 44 7.260003 2 C px
160 6.904533 6 C px 188 -5.908149 7 C s
132 4.876764 5 C py 248 4.614773 9 C py
381 -4.187638 14 H s 15 4.156752 1 C px
Vector 82 Occ=0.000000D+00 E= 1.647526D-01
MO Center= 7.1D-01, -7.9D-01, -1.8D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.765640 2 C s 14 -13.178399 1 C s
188 8.213518 7 C s 304 -7.652864 11 C s
218 6.334837 8 C px 130 -6.282147 5 C s
217 6.187113 8 C s 431 -5.734539 19 H s
246 -5.339440 9 C s 305 5.271916 11 C px
Vector 83 Occ=0.000000D+00 E= 1.709401D-01
MO Center= -5.6D-01, 6.8D-01, 9.6D-03, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 9.836921 8 C s 219 8.097309 8 C py
188 -7.360662 7 C s 159 -7.137015 6 C s
189 -7.168597 7 C px 304 4.580313 11 C s
391 4.559145 15 H s 246 4.282443 9 C s
421 4.191619 18 H s 161 3.999209 6 C py
Vector 84 Occ=0.000000D+00 E= 1.729079D-01
MO Center= -5.1D-01, 2.4D-01, 6.3D-02, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 27.087974 8 C s 159 -19.914433 6 C s
160 -13.533265 6 C px 189 -11.336360 7 C px
190 10.265092 7 C py 275 -9.585250 10 C s
131 9.139137 5 C px 218 -9.047999 8 C px
130 -8.577976 5 C s 441 -8.597698 20 H s
Vector 85 Occ=0.000000D+00 E= 1.842581D-01
MO Center= -2.0D-01, 2.9D-01, 2.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 15.684186 1 C s 217 -13.146485 8 C s
188 -12.707317 7 C s 43 -9.812495 2 C s
161 8.123336 6 C py 44 7.774523 2 C px
159 7.656697 6 C s 218 7.074540 8 C px
411 -6.723007 17 H s 160 5.862429 6 C px
Vector 86 Occ=0.000000D+00 E= 1.873675D-01
MO Center= -1.8D-02, 4.7D-01, -1.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 34.708566 1 C s 43 -29.639539 2 C s
44 14.964252 2 C px 217 10.836201 8 C s
15 8.982803 1 C px 160 -7.235006 6 C px
159 -6.944728 6 C s 304 -5.888807 11 C s
131 4.688416 5 C px 218 -4.582970 8 C px
Vector 87 Occ=0.000000D+00 E= 1.910373D-01
MO Center= 8.8D-01, 4.9D-01, 2.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 24.326729 8 C s 159 -17.915350 6 C s
189 -15.490842 7 C px 304 9.344510 11 C s
275 -8.256734 10 C s 219 8.132744 8 C py
190 7.225896 7 C py 43 -7.185761 2 C s
131 -6.685881 5 C px 161 -6.303727 6 C py
Vector 88 Occ=0.000000D+00 E= 1.943864D-01
MO Center= 7.5D-01, 5.9D-01, 2.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.041306 1 C s 44 14.494045 2 C px
131 11.473557 5 C px 277 -7.432679 10 C py
130 -5.931007 5 C s 246 -4.956476 9 C s
43 -4.927799 2 C s 15 4.019572 1 C px
133 3.769617 5 C pz 247 3.228024 9 C px
Vector 89 Occ=0.000000D+00 E= 1.978377D-01
MO Center= 1.6D-01, 1.3D-01, 2.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -24.101430 2 C s 14 23.019293 1 C s
217 18.000858 8 C s 159 -10.291605 6 C s
131 -9.528460 5 C px 189 -9.325331 7 C px
44 8.294378 2 C px 304 -6.914220 11 C s
132 -4.985691 5 C py 247 -4.747727 9 C px
Vector 90 Occ=0.000000D+00 E= 2.016933D-01
MO Center= -2.8D-01, 1.2D-02, 4.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 23.969967 11 C s 188 -23.124416 7 C s
14 -21.124996 1 C s 43 20.434878 2 C s
277 12.643225 10 C py 276 11.262103 10 C px
246 10.983300 9 C s 219 10.551660 8 C py
130 7.967180 5 C s 160 7.331965 6 C px
Vector 91 Occ=0.000000D+00 E= 2.059086D-01
MO Center= 5.0D-01, 3.9D-01, 3.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -26.293265 8 C s 14 25.877958 1 C s
43 -25.592054 2 C s 159 17.009051 6 C s
188 -16.510114 7 C s 189 13.648806 7 C px
130 13.259724 5 C s 160 12.789166 6 C px
161 10.278130 6 C py 304 9.324125 11 C s
Vector 92 Occ=0.000000D+00 E= 2.143405D-01
MO Center= -9.9D-01, 6.2D-02, 1.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 28.425811 8 C s 159 -18.107837 6 C s
43 -15.416978 2 C s 14 13.799545 1 C s
189 -12.867724 7 C px 160 -11.308824 6 C px
130 -8.855193 5 C s 188 7.500944 7 C s
275 -7.148749 10 C s 161 -6.664744 6 C py
Vector 93 Occ=0.000000D+00 E= 2.167001D-01
MO Center= 4.1D-01, 2.7D-01, 7.0D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 25.828496 1 C s 44 17.068247 2 C px
278 -10.739034 10 C pz 133 9.786078 5 C pz
43 -9.406191 2 C s 131 8.617182 5 C px
217 -8.600809 8 C s 160 7.849817 6 C px
132 -6.417006 5 C py 15 6.089539 1 C px
Vector 94 Occ=0.000000D+00 E= 2.275835D-01
MO Center= -3.6D-01, 8.6D-01, -1.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 39.194300 8 C s 160 -24.813813 6 C px
188 19.642176 7 C s 159 -18.656984 6 C s
43 -15.616030 2 C s 189 -13.964564 7 C px
130 -11.939078 5 C s 276 -10.697758 10 C px
304 -9.686779 11 C s 161 -8.567879 6 C py
Vector 95 Occ=0.000000D+00 E= 2.410738D-01
MO Center= 3.5D-01, -4.8D-01, 6.6D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 8.065374 5 C px 133 5.154232 5 C pz
304 4.815626 11 C s 189 4.510821 7 C px
43 4.414529 2 C s 277 4.014323 10 C py
305 3.990176 11 C px 217 -3.812743 8 C s
160 -3.767422 6 C px 247 3.786116 9 C px
Vector 96 Occ=0.000000D+00 E= 2.427585D-01
MO Center= -6.5D-01, 7.5D-01, 2.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 46.209095 8 C s 159 -29.836203 6 C s
160 -24.319680 6 C px 189 -19.303592 7 C px
130 -15.160416 5 C s 131 14.420057 5 C px
190 14.266233 7 C py 275 -12.035966 10 C s
14 10.602759 1 C s 188 9.785258 7 C s
Vector 97 Occ=0.000000D+00 E= 2.496302D-01
MO Center= 7.8D-01, 2.3D-01, -2.0D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -32.697602 8 C s 159 32.137146 6 C s
188 29.109351 7 C s 304 -29.046618 11 C s
14 -24.250095 1 C s 219 -22.856919 8 C py
43 20.179168 2 C s 189 18.213623 7 C px
246 -16.257834 9 C s 190 -15.312700 7 C py
Vector 98 Occ=0.000000D+00 E= 2.535346D-01
MO Center= 1.3D+00, 2.0D-01, 3.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 37.006985 8 C s 159 -31.224425 6 C s
189 -22.055643 7 C px 219 17.873833 8 C py
304 16.748365 11 C s 190 15.011477 7 C py
275 -12.980134 10 C s 131 11.871578 5 C px
188 -11.153185 7 C s 161 -10.852846 6 C py
Vector 99 Occ=0.000000D+00 E= 2.602247D-01
MO Center= 5.3D-01, -1.0D-03, 1.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 -44.789746 11 C s 188 43.144488 7 C s
219 -19.124662 8 C py 247 -16.989822 9 C px
159 15.986986 6 C s 277 -16.055338 10 C py
14 13.697285 1 C s 246 -12.666132 9 C s
248 -11.025001 9 C py 306 -10.041782 11 C py
Vector 100 Occ=0.000000D+00 E= 2.663771D-01
MO Center= 2.6D-01, -2.6D-01, -1.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 48.027056 7 C s 304 -42.153357 11 C s
217 35.079391 8 C s 160 -20.208727 6 C px
130 -16.647899 5 C s 132 -14.371889 5 C py
276 -14.405778 10 C px 248 -14.247258 9 C py
277 -13.644863 10 C py 247 -13.470659 9 C px
Vector 101 Occ=0.000000D+00 E= 2.730351D-01
MO Center= -1.2D+00, 2.3D-01, -1.8D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 29.266015 8 C s 188 24.257266 7 C s
160 -17.800515 6 C px 130 -15.967917 5 C s
159 -14.595161 6 C s 131 14.333673 5 C px
304 -14.315577 11 C s 43 11.577202 2 C s
189 -10.333590 7 C px 248 -9.625065 9 C py
Vector 102 Occ=0.000000D+00 E= 2.832912D-01
MO Center= 7.4D-01, 1.4D+00, 4.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 17.302498 7 C s 304 -16.976469 11 C s
131 11.535494 5 C px 160 -11.369154 6 C px
43 11.251558 2 C s 190 -11.163108 7 C py
130 -10.419632 5 C s 421 8.874123 18 H s
217 8.665148 8 C s 246 -7.946304 9 C s
Vector 103 Occ=0.000000D+00 E= 2.892117D-01
MO Center= 5.0D-01, -6.6D-01, 3.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 14.896405 7 C s 160 -13.385068 6 C px
131 11.884931 5 C px 217 10.338260 8 C s
304 -9.979045 11 C s 130 -9.371769 5 C s
246 -7.822254 9 C s 247 -7.797005 9 C px
441 6.665785 20 H s 14 -6.513476 1 C s
Vector 104 Occ=0.000000D+00 E= 2.914086D-01
MO Center= -5.8D-01, -3.7D-01, -7.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.505164 2 C s 14 -12.432990 1 C s
39 6.297829 2 C s 44 -5.060441 2 C px
72 -4.330439 3 O s 101 -4.273511 4 O s
15 -3.952553 1 C px 277 3.328667 10 C py
304 2.618555 11 C s 248 -2.393471 9 C py
Vector 105 Occ=0.000000D+00 E= 3.019012D-01
MO Center= -7.4D-01, 2.0D-01, -3.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 7.870999 8 C s 159 -6.667164 6 C s
218 -6.385772 8 C px 160 -6.261902 6 C px
131 5.933748 5 C px 247 4.806145 9 C px
43 4.401114 2 C s 219 4.155926 8 C py
248 -3.969164 9 C py 275 -3.638680 10 C s
Vector 106 Occ=0.000000D+00 E= 3.085438D-01
MO Center= -4.2D-01, -1.3D+00, 2.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 26.353428 1 C s 43 -15.700486 2 C s
159 -15.282560 6 C s 217 12.696612 8 C s
188 -12.011590 7 C s 44 11.466848 2 C px
190 9.437727 7 C py 219 8.480117 8 C py
247 8.424592 9 C px 304 8.251256 11 C s
Vector 107 Occ=0.000000D+00 E= 3.110539D-01
MO Center= 4.5D-01, -2.1D-01, 2.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 43.550723 8 C s 159 -29.459345 6 C s
189 -21.399568 7 C px 160 -17.381039 6 C px
161 -14.505372 6 C py 190 13.278231 7 C py
275 -13.015887 10 C s 219 10.535871 8 C py
130 -10.346723 5 C s 248 -9.920134 9 C py
Vector 108 Occ=0.000000D+00 E= 3.126990D-01
MO Center= 3.0D-01, -1.8D+00, -4.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.822431 1 C s 306 -5.275900 11 C py
304 -5.108687 11 C s 218 4.884793 8 C px
190 -4.822147 7 C py 132 -3.527536 5 C py
160 3.500391 6 C px 248 -3.463070 9 C py
188 3.412826 7 C s 450 -3.187986 21 H s
Vector 109 Occ=0.000000D+00 E= 3.174139D-01
MO Center= -8.3D-01, 5.2D-01, -5.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 23.781308 8 C s 14 22.658876 1 C s
43 -17.889673 2 C s 160 -14.201776 6 C px
159 -12.713204 6 C s 188 9.896102 7 C s
304 -9.933220 11 C s 218 -8.267189 8 C px
130 -7.508041 5 C s 189 -7.524279 7 C px
Vector 110 Occ=0.000000D+00 E= 3.212582D-01
MO Center= -5.5D-01, -9.3D-01, 2.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 10.783305 8 C s 159 -8.473625 6 C s
218 -7.514807 8 C px 160 -7.370881 6 C px
304 7.390463 11 C s 276 -6.164342 10 C px
362 -5.802600 13 O s 247 5.190764 9 C px
101 -5.016271 4 O s 189 -4.760151 7 C px
Vector 111 Occ=0.000000D+00 E= 3.243362D-01
MO Center= -4.5D-01, 7.4D-01, -2.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 29.462957 1 C s 43 -28.710604 2 C s
159 14.737942 6 C s 217 -13.566631 8 C s
218 10.925529 8 C px 160 10.117068 6 C px
131 -9.415412 5 C px 275 8.253530 10 C s
190 -8.044067 7 C py 277 -8.068742 10 C py
Vector 112 Occ=0.000000D+00 E= 3.304108D-01
MO Center= 6.6D-01, -7.8D-01, -2.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 35.330853 8 C s 160 -19.882103 6 C px
159 -19.115419 6 C s 43 -18.517174 2 C s
189 -13.579960 7 C px 218 -12.960289 8 C px
14 11.275573 1 C s 188 10.677841 7 C s
130 -8.594856 5 C s 275 -8.016194 10 C s
Vector 113 Occ=0.000000D+00 E= 3.396220D-01
MO Center= 1.0D-01, 2.9D-01, 3.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 21.759653 1 C s 217 -14.999335 8 C s
188 -14.475707 7 C s 160 12.708165 6 C px
304 12.263070 11 C s 132 11.824972 5 C py
43 -10.935914 2 C s 276 9.810989 10 C px
44 9.237466 2 C px 411 8.517424 17 H s
Vector 114 Occ=0.000000D+00 E= 3.418646D-01
MO Center= 5.2D-01, 4.5D-01, -7.7D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.191030 1 C s 44 10.681012 2 C px
248 -9.118101 9 C py 304 -8.883860 11 C s
43 -6.983115 2 C s 190 -6.562021 7 C py
131 6.511186 5 C px 217 6.422831 8 C s
161 6.111716 6 C py 132 -5.456366 5 C py
Vector 115 Occ=0.000000D+00 E= 3.539600D-01
MO Center= -4.2D-01, 6.6D-03, 6.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.422577 4 O s 131 7.744267 5 C px
276 -6.120456 10 C px 247 5.999680 9 C px
218 -5.784046 8 C px 441 -4.293768 20 H s
132 -3.861123 5 C py 14 3.556516 1 C s
431 3.496322 19 H s 184 -3.100808 7 C s
Vector 116 Occ=0.000000D+00 E= 3.554480D-01
MO Center= -3.2D-01, -3.5D-01, -4.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -17.422830 2 C s 14 17.158628 1 C s
217 -12.973018 8 C s 159 11.959462 6 C s
190 -10.329340 7 C py 362 -7.335191 13 O s
277 -7.149004 10 C py 305 -6.741368 11 C px
275 6.408373 10 C s 160 6.041098 6 C px
Vector 117 Occ=0.000000D+00 E= 3.591061D-01
MO Center= 1.2D+00, -6.1D-01, -4.3D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 23.750729 7 C s 14 -21.231467 1 C s
43 18.660744 2 C s 304 -18.675767 11 C s
217 17.180276 8 C s 248 -11.877783 9 C py
189 -10.516177 7 C px 44 -10.296995 2 C px
130 -9.816966 5 C s 218 7.786453 8 C px
Vector 118 Occ=0.000000D+00 E= 3.646699D-01
MO Center= 1.6D-01, -8.9D-01, 3.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.580687 2 C s 14 -13.532606 1 C s
190 -7.534845 7 C py 217 -7.448977 8 C s
188 7.365660 7 C s 246 -7.310585 9 C s
277 -7.326585 10 C py 101 6.817889 4 O s
130 -5.547473 5 C s 304 -5.497045 11 C s
Vector 119 Occ=0.000000D+00 E= 3.726730D-01
MO Center= 4.0D-01, -6.2D-01, -1.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 21.449539 8 C s 160 -14.062509 6 C px
159 -13.001158 6 C s 362 -12.533629 13 O s
247 12.435870 9 C px 218 -10.659753 8 C px
276 -10.592546 10 C px 219 9.208220 8 C py
304 8.698963 11 C s 441 -8.296915 20 H s
Vector 120 Occ=0.000000D+00 E= 3.832542D-01
MO Center= -4.6D-01, 6.1D-01, -4.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.313929 1 C s 44 11.522437 2 C px
188 -5.745509 7 C s 160 5.627652 6 C px
217 -4.952785 8 C s 271 4.626544 10 C s
43 -3.763845 2 C s 184 -3.430299 7 C s
101 -3.359412 4 O s 102 3.338794 4 O px
Vector 121 Occ=0.000000D+00 E= 3.898715D-01
MO Center= 3.9D-01, 2.6D-01, -1.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 7.726962 5 C px 304 -7.622524 11 C s
218 7.502621 8 C px 44 6.335415 2 C px
271 -6.146534 10 C s 43 5.527862 2 C s
188 5.500813 7 C s 247 -5.456420 9 C px
431 -4.116069 19 H s 130 -4.022058 5 C s
Vector 122 Occ=0.000000D+00 E= 4.013740D-01
MO Center= -1.5D+00, 2.0D-01, 1.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 25.203814 2 C s 14 -21.985143 1 C s
217 -18.777271 8 C s 160 13.232156 6 C px
44 -10.481244 2 C px 159 9.435056 6 C s
362 -9.467503 13 O s 304 8.329823 11 C s
450 7.606207 21 H s 188 -6.692955 7 C s
Vector 123 Occ=0.000000D+00 E= 4.224258D-01
MO Center= 1.9D-01, 3.1D-01, 2.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 17.817699 8 C s 160 -12.525415 6 C px
159 -11.063616 6 C s 190 8.523379 7 C py
44 -8.314664 2 C px 14 -7.376734 1 C s
218 -7.272736 8 C px 131 7.228662 5 C px
188 6.075211 7 C s 276 -5.705195 10 C px
Vector 124 Occ=0.000000D+00 E= 4.278397D-01
MO Center= 2.5D-01, -1.3D+00, 8.3D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.113326 2 C s 159 -12.373134 6 C s
217 11.725257 8 C s 14 -11.113422 1 C s
304 10.200408 11 C s 219 6.906428 8 C py
189 -6.795527 7 C px 190 6.714619 7 C py
276 6.504452 10 C px 101 6.344241 4 O s
Vector 125 Occ=0.000000D+00 E= 4.348727D-01
MO Center= -1.3D+00, 1.8D-01, -1.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 6.912407 5 C px 277 5.021722 10 C py
10 4.858027 1 C s 155 -4.231653 6 C s
160 -4.250281 6 C px 217 3.747943 8 C s
247 3.685955 9 C px 39 3.451068 2 C s
304 3.435413 11 C s 362 3.210957 13 O s
Vector 126 Occ=0.000000D+00 E= 4.415114D-01
MO Center= 2.8D-02, -3.0D-02, 1.7D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 17.569662 8 C s 188 12.349908 7 C s
160 -10.468830 6 C px 43 -10.081694 2 C s
130 -9.347352 5 C s 159 -8.954779 6 C s
277 -8.956812 10 C py 14 8.360698 1 C s
304 -8.039585 11 C s 126 6.743620 5 C s
Vector 127 Occ=0.000000D+00 E= 4.501988D-01
MO Center= -1.3D+00, 8.0D-01, -1.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 -7.850238 11 C s 188 7.663864 7 C s
72 6.067825 3 O s 131 5.954148 5 C px
217 5.585546 8 C s 242 -5.309185 9 C s
10 -5.278067 1 C s 248 -4.976183 9 C py
362 4.629462 13 O s 160 -4.282329 6 C px
Vector 128 Occ=0.000000D+00 E= 4.545370D-01
MO Center= 8.4D-01, 8.5D-01, 2.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 13.107776 11 C s 188 -10.574370 7 C s
242 6.163783 9 C s 217 -6.074006 8 C s
247 6.050382 9 C px 132 5.047456 5 C py
130 4.642797 5 C s 219 4.516313 8 C py
160 4.397391 6 C px 248 4.367783 9 C py
Vector 129 Occ=0.000000D+00 E= 4.772115D-01
MO Center= 5.9D-02, 5.6D-01, -1.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -7.757964 8 C s 14 7.443492 1 C s
43 -6.329585 2 C s 160 5.188479 6 C px
189 4.981373 7 C px 155 4.315733 6 C s
159 4.033263 6 C s 277 -4.003793 10 C py
304 -3.758996 11 C s 72 3.646929 3 O s
Vector 130 Occ=0.000000D+00 E= 4.777359D-01
MO Center= -2.1D-01, 8.3D-02, 1.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.456793 2 C s 14 -11.208260 1 C s
217 -9.272299 8 C s 160 7.562564 6 C px
72 -5.636717 3 O s 131 -5.502113 5 C px
155 5.493668 6 C s 159 4.982472 6 C s
305 4.467463 11 C px 101 -4.366905 4 O s
Vector 131 Occ=0.000000D+00 E= 4.868778D-01
MO Center= 1.3D-01, 2.3D-01, 1.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -29.740799 2 C s 14 29.173364 1 C s
217 25.444155 8 C s 160 -13.056891 6 C px
159 -10.886941 6 C s 44 10.455427 2 C px
188 10.342912 7 C s 304 -9.100095 11 C s
126 8.264545 5 C s 189 -7.061000 7 C px
Vector 132 Occ=0.000000D+00 E= 4.971473D-01
MO Center= 1.3D+00, -1.2D-01, 2.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 15.022783 11 C s 43 13.867325 2 C s
14 -10.696425 1 C s 188 -10.693545 7 C s
300 8.290677 11 C s 247 6.134374 9 C px
131 6.012751 5 C px 333 -5.725155 12 O s
126 -5.676261 5 C s 132 4.921189 5 C py
Vector 133 Occ=0.000000D+00 E= 5.046168D-01
MO Center= 5.6D-01, 3.7D-01, 3.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 20.430173 8 C s 159 -17.664327 6 C s
43 -11.023844 2 C s 300 10.365737 11 C s
14 9.923634 1 C s 189 -9.046263 7 C px
190 7.882723 7 C py 219 7.602756 8 C py
160 -7.497131 6 C px 304 7.477549 11 C s
Vector 134 Occ=0.000000D+00 E= 5.079341D-01
MO Center= -2.8D-01, 3.1D-01, 1.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.654624 1 C s 43 -10.214863 2 C s
217 9.064205 8 C s 126 -7.952274 5 C s
159 -5.705562 6 C s 161 -5.648548 6 C py
190 5.380289 7 C py 277 -4.815053 10 C py
188 4.416805 7 C s 44 4.191723 2 C px
Vector 135 Occ=0.000000D+00 E= 5.169635D-01
MO Center= -4.7D-01, 6.6D-01, 1.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 21.994026 7 C s 304 -15.161039 11 C s
217 12.058508 8 C s 14 -11.071042 1 C s
43 10.061888 2 C s 130 -9.494992 5 C s
160 -9.497153 6 C px 131 8.412510 5 C px
10 -8.034542 1 C s 246 -7.834307 9 C s
Vector 136 Occ=0.000000D+00 E= 5.336203D-01
MO Center= 1.5D+00, 3.2D-01, 2.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 12.660847 9 C s 213 -9.537399 8 C s
184 7.262790 7 C s 271 -7.067591 10 C s
155 -6.451774 6 C s 101 6.260072 4 O s
131 6.176180 5 C px 190 -5.660845 7 C py
218 5.493020 8 C px 160 -5.205464 6 C px
Vector 137 Occ=0.000000D+00 E= 5.372586D-01
MO Center= -2.5D-01, 2.4D-01, 3.6D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 16.059501 11 C s 188 -13.250700 7 C s
39 8.131027 2 C s 219 6.846870 8 C py
14 -6.052530 1 C s 247 5.690162 9 C px
159 -5.355861 6 C s 10 -4.830558 1 C s
246 4.185597 9 C s 132 4.128373 5 C py
Vector 138 Occ=0.000000D+00 E= 5.469831D-01
MO Center= -1.7D+00, 2.9D-01, -2.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 7.990492 7 C s 304 -7.914608 11 C s
10 -6.220493 1 C s 159 5.283176 6 C s
219 -4.305526 8 C py 300 -3.684984 11 C s
247 -3.592775 9 C px 11 2.898010 1 C px
246 -2.771134 9 C s 189 2.736299 7 C px
Vector 139 Occ=0.000000D+00 E= 5.535005D-01
MO Center= -2.9D-01, 6.0D-01, -2.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.387300 1 C s 14 -5.682789 1 C s
131 -5.223482 5 C px 184 -4.090465 7 C s
44 -3.902916 2 C px 126 -3.845814 5 C s
217 -3.736400 8 C s 43 3.403386 2 C s
130 3.285026 5 C s 155 3.281117 6 C s
Vector 140 Occ=0.000000D+00 E= 5.541777D-01
MO Center= -2.1D+00, 7.4D-01, 5.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 -9.710106 11 C s 188 9.536363 7 C s
159 5.878857 6 C s 219 -4.738776 8 C py
10 4.451770 1 C s 39 -4.402999 2 C s
247 -4.036026 9 C px 275 3.426496 10 C s
14 -3.393656 1 C s 380 -3.406817 14 H s
Vector 141 Occ=0.000000D+00 E= 5.615981D-01
MO Center= -5.1D-02, 3.2D-01, 2.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 21.482410 8 C s 159 -16.719047 6 C s
39 -11.307311 2 C s 189 -10.420978 7 C px
14 7.954762 1 C s 275 -7.070033 10 C s
190 6.909347 7 C py 219 6.917918 8 C py
300 6.936075 11 C s 161 -6.692296 6 C py
Vector 142 Occ=0.000000D+00 E= 5.655585D-01
MO Center= 1.2D+00, 4.9D-01, 7.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 15.023203 11 C s 188 -11.363680 7 C s
14 -8.562122 1 C s 159 -8.165720 6 C s
219 6.999144 8 C py 10 -5.672606 1 C s
217 5.515521 8 C s 44 -5.422418 2 C px
246 5.149637 9 C s 189 -5.020887 7 C px
Vector 143 Occ=0.000000D+00 E= 5.782089D-01
MO Center= -1.3D+00, 4.5D-01, 5.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 21.463744 8 C s 39 14.130139 2 C s
188 11.225823 7 C s 159 -10.659866 6 C s
160 -10.433453 6 C px 189 -8.450151 7 C px
161 -7.829040 6 C py 14 -6.819289 1 C s
450 -6.510325 21 H s 10 -6.403055 1 C s
Vector 144 Occ=0.000000D+00 E= 5.840976D-01
MO Center= -1.2D+00, 7.0D-01, -8.6D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.949405 1 C s 217 -7.882360 8 C s
126 7.801208 5 C s 39 -6.349289 2 C s
159 5.518359 6 C s 44 5.391415 2 C px
277 -5.100875 10 C py 190 -4.569806 7 C py
189 3.615278 7 C px 219 -3.616298 8 C py
Vector 145 Occ=0.000000D+00 E= 5.986251D-01
MO Center= 6.7D-01, 1.1D+00, 2.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 12.036310 7 C s 43 11.643752 2 C s
304 -11.595590 11 C s 14 -10.708576 1 C s
155 9.973406 6 C s 184 -9.553300 7 C s
159 6.605657 6 C s 213 6.406539 8 C s
219 -5.816970 8 C py 271 -5.495698 10 C s
Vector 146 Occ=0.000000D+00 E= 6.071598D-01
MO Center= 4.8D-01, 4.1D-01, 2.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 6.680971 11 C s 217 5.692952 8 C s
43 5.536745 2 C s 131 5.388271 5 C px
44 4.643644 2 C px 304 -3.934652 11 C s
218 3.289387 8 C px 160 -3.257685 6 C px
132 -3.094108 5 C py 188 2.781592 7 C s
Vector 147 Occ=0.000000D+00 E= 6.130233D-01
MO Center= 5.2D-01, 2.5D-01, 5.0D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.433524 1 C s 39 5.369718 2 C s
300 -5.338967 11 C s 43 -4.969499 2 C s
44 4.935124 2 C px 242 4.828798 9 C s
184 -4.743916 7 C s 159 -4.565713 6 C s
126 -4.161386 5 C s 218 -3.914840 8 C px
Vector 148 Occ=0.000000D+00 E= 6.253994D-01
MO Center= 1.3D+00, 7.2D-01, 2.1D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 11.524351 8 C s 159 -9.647065 6 C s
43 -7.390013 2 C s 213 -6.881224 8 C s
304 6.300552 11 C s 219 5.470593 8 C py
189 -5.429383 7 C px 126 -5.302900 5 C s
39 -5.228428 2 C s 184 5.165046 7 C s
Vector 149 Occ=0.000000D+00 E= 6.324535D-01
MO Center= 5.0D-01, 2.1D-01, 3.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.886231 1 C s 43 -11.629602 2 C s
213 -10.931353 8 C s 217 10.753752 8 C s
184 9.006914 7 C s 242 7.433438 9 C s
160 -7.032638 6 C px 450 -6.771751 21 H s
271 -5.738654 10 C s 155 5.224484 6 C s
Vector 150 Occ=0.000000D+00 E= 6.362913D-01
MO Center= -1.0D-01, 2.0D-01, 7.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.324321 1 C s 126 8.028513 5 C s
14 7.680718 1 C s 184 6.858182 7 C s
155 -6.616016 6 C s 39 -6.578990 2 C s
300 4.820430 11 C s 43 -4.369539 2 C s
159 -4.060125 6 C s 213 -3.957723 8 C s
Vector 151 Occ=0.000000D+00 E= 6.399555D-01
MO Center= 3.2D-01, 1.7D-01, 7.1D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.273290 1 C s 43 -13.091591 2 C s
304 -10.559773 11 C s 188 10.477128 7 C s
300 -7.164399 11 C s 217 6.821062 8 C s
39 -6.353974 2 C s 44 5.101443 2 C px
450 -5.052867 21 H s 362 4.974947 13 O s
Vector 152 Occ=0.000000D+00 E= 6.443063D-01
MO Center= 1.2D+00, 8.1D-01, 5.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 11.694159 11 C s 131 9.615540 5 C px
159 -9.329312 6 C s 190 9.344366 7 C py
247 7.830219 9 C px 188 -7.199869 7 C s
218 -6.842140 8 C px 160 -6.422630 6 C px
43 5.689878 2 C s 217 5.391984 8 C s
Vector 153 Occ=0.000000D+00 E= 6.493545D-01
MO Center= 2.5D-01, 3.2D-01, 1.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.996326 1 C s 43 -13.478290 2 C s
159 11.937123 6 C s 304 -11.959549 11 C s
217 -10.772357 8 C s 190 -10.405634 7 C py
160 8.117840 6 C px 10 6.884953 1 C s
213 6.753460 8 C s 155 -6.677676 6 C s
Vector 154 Occ=0.000000D+00 E= 6.565282D-01
MO Center= -1.0D+00, 6.0D-01, -1.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 26.637523 1 C s 43 -17.655201 2 C s
217 9.764204 8 C s 159 -9.342022 6 C s
44 8.146814 2 C px 188 -7.804181 7 C s
190 7.590204 7 C py 10 7.379341 1 C s
304 6.697277 11 C s 160 -5.932337 6 C px
Vector 155 Occ=0.000000D+00 E= 6.706889D-01
MO Center= 1.3D+00, 1.0D+00, 2.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 10.461999 8 C px 14 9.524071 1 C s
161 -9.271030 6 C py 184 -7.407669 7 C s
304 -7.007995 11 C s 188 6.435272 7 C s
242 6.343295 9 C s 247 -6.097680 9 C px
43 -5.552766 2 C s 430 -5.321163 19 H s
Vector 156 Occ=0.000000D+00 E= 6.735222D-01
MO Center= 6.7D-01, -1.7D-02, -4.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 12.775637 8 C s 43 12.507718 2 C s
14 -10.935390 1 C s 159 -7.406071 6 C s
189 -7.239577 7 C px 160 -6.656400 6 C px
248 -5.901418 9 C py 242 5.617341 9 C s
131 5.491647 5 C px 126 -5.392290 5 C s
Vector 157 Occ=0.000000D+00 E= 6.766932D-01
MO Center= 1.0D+00, -1.5D-01, 3.9D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.586700 1 C s 217 13.514037 8 C s
159 -10.378707 6 C s 39 -9.520662 2 C s
219 9.552156 8 C py 189 -9.247415 7 C px
126 -7.783720 5 C s 43 -7.739835 2 C s
247 7.469827 9 C px 131 7.376596 5 C px
Vector 158 Occ=0.000000D+00 E= 6.785771D-01
MO Center= 3.5D-01, 6.6D-01, -2.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 16.742254 8 C s 159 -12.336443 6 C s
213 -11.385680 8 C s 189 -9.214619 7 C px
155 6.036688 6 C s 39 5.481089 2 C s
160 -5.330481 6 C px 132 -5.168347 5 C py
219 5.063170 8 C py 275 -4.863526 10 C s
Vector 159 Occ=0.000000D+00 E= 6.928394D-01
MO Center= 1.1D+00, 5.5D-02, 2.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.987674 5 C s 188 10.261605 7 C s
242 9.224677 9 C s 300 9.268683 11 C s
248 -8.212025 9 C py 184 -7.894839 7 C s
43 -7.540273 2 C s 304 -7.034709 11 C s
218 -6.931485 8 C px 276 -6.521900 10 C px
Vector 160 Occ=0.000000D+00 E= 6.947585D-01
MO Center= 6.2D-01, 5.6D-01, -8.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.507205 1 C s 43 -12.496916 2 C s
155 6.968062 6 C s 44 5.628416 2 C px
213 -4.862084 8 C s 131 -4.540883 5 C px
161 4.443257 6 C py 271 4.001280 10 C s
217 -3.949206 8 C s 218 -3.939561 8 C px
Vector 161 Occ=0.000000D+00 E= 7.026412D-01
MO Center= 7.7D-01, 6.9D-01, 2.1D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -6.292708 8 C s 155 5.804274 6 C s
126 -4.905150 5 C s 271 4.322157 10 C s
131 -4.298213 5 C px 450 4.167186 21 H s
39 -4.090265 2 C s 188 -3.806809 7 C s
300 -3.666094 11 C s 10 3.531195 1 C s
Vector 162 Occ=0.000000D+00 E= 7.092395D-01
MO Center= 9.3D-01, -2.0D-01, 3.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 16.539638 11 C s 362 -9.808034 13 O s
242 9.708599 9 C s 271 -9.687318 10 C s
184 -9.555447 7 C s 450 6.745082 21 H s
277 -5.797573 10 C py 190 -5.200099 7 C py
126 -4.434632 5 C s 296 -4.324131 11 C s
Vector 163 Occ=0.000000D+00 E= 7.189579D-01
MO Center= 1.2D+00, 6.0D-02, 1.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 18.754561 8 C s 160 -15.171298 6 C px
188 14.482480 7 C s 213 -10.642710 8 C s
304 -10.609686 11 C s 130 -10.050702 5 C s
300 -9.678980 11 C s 276 -8.798910 10 C px
159 -8.492519 6 C s 218 -8.393989 8 C px
Vector 164 Occ=0.000000D+00 E= 7.255052D-01
MO Center= 4.5D-02, 1.4D-01, -8.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.333650 2 C s 126 5.027653 5 C s
271 4.987510 10 C s 155 -4.474146 6 C s
362 4.400979 13 O s 131 4.355329 5 C px
184 4.002755 7 C s 217 3.581950 8 C s
450 -3.480201 21 H s 10 -3.346143 1 C s
Vector 165 Occ=0.000000D+00 E= 7.416900D-01
MO Center= -3.2D-01, 4.4D-02, 2.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.842210 1 C s 43 -9.103615 2 C s
304 -8.367379 11 C s 188 6.787249 7 C s
10 -6.156468 1 C s 271 5.922348 10 C s
242 -5.764097 9 C s 217 5.171019 8 C s
362 4.719330 13 O s 160 -4.472013 6 C px
Vector 166 Occ=0.000000D+00 E= 7.522991D-01
MO Center= 6.2D-01, -1.3D-01, -9.0D-03, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.735638 2 C s 131 7.193533 5 C px
271 -6.256197 10 C s 155 5.405134 6 C s
10 -4.047141 1 C s 242 -3.871662 9 C s
159 -3.760213 6 C s 130 -3.702168 5 C s
217 3.688382 8 C s 301 3.694922 11 C px
Vector 167 Occ=0.000000D+00 E= 7.560337D-01
MO Center= 1.2D+00, -7.3D-02, 1.3D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.997345 1 C s 43 -7.050304 2 C s
217 -6.340623 8 C s 271 -5.384226 10 C s
450 5.076198 21 H s 160 4.982474 6 C px
188 -3.680228 7 C s 159 3.102780 6 C s
302 3.000355 11 C py 130 2.853567 5 C s
Vector 168 Occ=0.000000D+00 E= 7.644266D-01
MO Center= 4.4D-01, -8.7D-01, 2.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 8.512361 11 C s 188 -7.857031 7 C s
14 7.708133 1 C s 302 -7.497085 11 C py
184 6.395209 7 C s 273 -6.005745 10 C py
272 -5.570717 10 C px 43 -5.414569 2 C s
243 -5.054583 9 C px 215 -4.425851 8 C py
Vector 169 Occ=0.000000D+00 E= 7.744385D-01
MO Center= -6.5D-01, 1.5D-01, 1.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 20.789172 8 C s 159 -13.867373 6 C s
10 -13.472411 1 C s 160 -13.080881 6 C px
190 9.679261 7 C py 39 8.693651 2 C s
304 8.349225 11 C s 218 -8.016912 8 C px
189 -7.606403 7 C px 219 7.476251 8 C py
Vector 170 Occ=0.000000D+00 E= 7.845575D-01
MO Center= -5.5D-01, 3.9D-01, 8.3D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 8.699079 7 C s 304 -8.188279 11 C s
242 8.000622 9 C s 126 7.864476 5 C s
271 -7.116535 10 C s 213 -5.421626 8 C s
190 -5.264658 7 C py 132 -5.203170 5 C py
39 -5.001272 2 C s 276 -4.998234 10 C px
Vector 171 Occ=0.000000D+00 E= 8.007818D-01
MO Center= 1.3D+00, 6.9D-01, 2.8D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.585025 5 C s 242 10.476022 9 C s
159 9.607608 6 C s 188 7.969934 7 C s
271 -7.905334 10 C s 304 -7.886365 11 C s
39 7.318355 2 C s 184 7.329052 7 C s
155 -6.995688 6 C s 217 -6.356542 8 C s
Vector 172 Occ=0.000000D+00 E= 8.031379D-01
MO Center= 1.0D+00, 2.9D-01, 1.6D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -10.344654 6 C s 126 9.873562 5 C s
271 -8.163874 10 C s 14 -5.728683 1 C s
188 5.585161 7 C s 184 5.490648 7 C s
159 5.297884 6 C s 247 -5.162582 9 C px
304 -4.884118 11 C s 213 -4.820150 8 C s
Vector 173 Occ=0.000000D+00 E= 8.226269D-01
MO Center= 5.9D-01, 5.9D-01, 2.1D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 17.699221 8 C s 126 13.284719 5 C s
159 -10.440672 6 C s 160 -10.447773 6 C px
101 -9.969150 4 O s 39 8.552211 2 C s
189 -8.101636 7 C px 10 -6.762783 1 C s
271 -6.776503 10 C s 14 -6.620079 1 C s
Vector 174 Occ=0.000000D+00 E= 8.406876D-01
MO Center= -4.8D-01, 9.1D-02, 5.9D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -9.493101 10 C s 101 8.854966 4 O s
217 8.653021 8 C s 39 -5.561955 2 C s
160 -5.575805 6 C px 10 4.428776 1 C s
43 -4.287408 2 C s 185 4.184634 7 C px
41 4.079951 2 C py 156 3.971225 6 C px
Vector 175 Occ=0.000000D+00 E= 8.609626D-01
MO Center= -1.1D+00, 1.3D-01, 3.1D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.458691 2 C s 14 -6.843519 1 C s
188 5.339248 7 C s 10 5.033645 1 C s
300 -4.012016 11 C s 304 -3.648617 11 C s
40 3.439331 2 C px 271 3.359723 10 C s
242 -3.270525 9 C s 450 -2.851707 21 H s
Vector 176 Occ=0.000000D+00 E= 8.664445D-01
MO Center= -7.6D-02, -2.9D-01, 1.7D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 14.598485 8 C s 188 12.245765 7 C s
304 -10.384595 11 C s 43 -10.053466 2 C s
39 -9.325213 2 C s 160 -8.976874 6 C px
362 8.950597 13 O s 301 7.252389 11 C px
10 7.096890 1 C s 300 -4.989921 11 C s
Vector 177 Occ=0.000000D+00 E= 8.748498D-01
MO Center= -1.9D+00, 4.7D-02, -9.0D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.530927 2 C s 10 5.878945 1 C s
450 5.716436 21 H s 101 -5.437169 4 O s
14 -5.321619 1 C s 362 -4.993806 13 O s
131 4.801884 5 C px 155 3.682259 6 C s
40 3.470679 2 C px 104 3.303385 4 O pz
Vector 178 Occ=0.000000D+00 E= 8.872549D-01
MO Center= -1.0D+00, 2.8D-01, -4.9D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 -8.211299 10 C px 128 8.116464 5 C py
155 -6.703729 6 C s 217 6.612379 8 C s
242 5.605994 9 C s 159 -4.936797 6 C s
304 4.618261 11 C s 300 4.361878 11 C s
160 -4.058634 6 C px 184 3.866407 7 C s
Vector 179 Occ=0.000000D+00 E= 8.921276D-01
MO Center= 3.6D-01, -4.1D-01, 2.4D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.213967 6 C s 217 -5.207402 8 C s
14 4.877166 1 C s 159 3.728985 6 C s
160 3.714576 6 C px 126 -3.607129 5 C s
271 3.557072 10 C s 301 3.532971 11 C px
128 -3.423685 5 C py 44 3.391155 2 C px
Vector 180 Occ=0.000000D+00 E= 8.992535D-01
MO Center= 6.8D-01, 2.4D-01, 1.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 14.344053 10 C s 155 -8.213445 6 C s
300 -7.689115 11 C s 126 5.513335 5 C s
242 -5.399677 9 C s 243 5.232338 9 C px
273 -4.764296 10 C py 301 -4.696896 11 C px
131 -4.184953 5 C px 186 -4.065540 7 C py
Vector 181 Occ=0.000000D+00 E= 9.386399D-01
MO Center= 2.0D-01, 2.1D-01, 1.7D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 10.005981 8 C s 271 9.380719 10 C s
14 7.758516 1 C s 155 -7.734901 6 C s
43 -6.903235 2 C s 39 -6.557384 2 C s
128 5.830577 5 C py 101 5.407735 4 O s
188 5.382903 7 C s 160 -5.197209 6 C px
Vector 182 Occ=0.000000D+00 E= 9.557427D-01
MO Center= -8.0D-01, -5.4D-02, 8.5D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 7.408403 8 C s 188 6.444550 7 C s
160 -5.831937 6 C px 131 5.398667 5 C px
304 -4.522995 11 C s 101 -4.285324 4 O s
130 -4.045213 5 C s 276 -3.864321 10 C px
132 -3.644581 5 C py 242 3.581170 9 C s
Vector 183 Occ=0.000000D+00 E= 9.588835D-01
MO Center= 2.5D-01, 3.3D-01, 2.2D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.444499 4 O s 272 5.663700 10 C px
242 -5.613008 9 C s 14 5.363850 1 C s
243 5.089728 9 C px 128 -4.947909 5 C py
156 -4.841486 6 C px 127 4.483673 5 C px
214 -4.348816 8 C px 304 -4.187814 11 C s
Vector 184 Occ=0.000000D+00 E= 9.683274D-01
MO Center= -3.6D-01, 5.4D-01, 2.6D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.708945 5 C s 273 -7.550958 10 C py
127 6.759734 5 C px 271 -6.002307 10 C s
272 5.080641 10 C px 128 -4.969803 5 C py
188 4.407268 7 C s 362 -4.369605 13 O s
304 -3.646203 11 C s 450 3.387318 21 H s
Vector 185 Occ=0.000000D+00 E= 9.824185D-01
MO Center= 5.4D-01, 3.0D-01, 1.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -7.565391 9 C s 126 7.497729 5 C s
272 6.275521 10 C px 217 5.031854 8 C s
213 4.922690 8 C s 243 4.418992 9 C px
101 -3.990816 4 O s 188 3.751175 7 C s
160 -3.688309 6 C px 214 -3.658259 8 C px
Vector 186 Occ=0.000000D+00 E= 9.859542D-01
MO Center= -1.3D-01, 6.1D-01, 1.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.157304 5 C s 43 -7.362630 2 C s
14 6.672154 1 C s 271 -5.764259 10 C s
242 -5.484196 9 C s 128 -5.129738 5 C py
272 5.136132 10 C px 217 4.181347 8 C s
156 -4.131834 6 C px 159 -4.048696 6 C s
Vector 187 Occ=0.000000D+00 E= 1.013560D+00
MO Center= 2.1D-01, -4.1D-01, 1.6D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 10.498461 10 C px 188 6.999155 7 C s
301 -6.213295 11 C px 128 -6.074298 5 C py
101 -5.703470 4 O s 304 -5.637644 11 C s
243 5.589922 9 C px 126 5.322270 5 C s
362 -5.281667 13 O s 242 -5.234494 9 C s
Vector 188 Occ=0.000000D+00 E= 1.025651D+00
MO Center= -1.2D+00, 8.4D-02, 2.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.160007 2 C s 14 -6.859905 1 C s
39 5.066782 2 C s 300 4.546753 11 C s
126 4.270704 5 C s 304 -3.964275 11 C s
101 -3.917818 4 O s 272 3.874306 10 C px
159 3.816303 6 C s 10 -3.765060 1 C s
Vector 189 Occ=0.000000D+00 E= 1.028559D+00
MO Center= 4.2D-01, -1.6D-02, 1.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.040852 7 C s 213 -4.498156 8 C s
271 -4.269860 10 C s 242 4.122756 9 C s
300 3.999428 11 C s 214 3.638220 8 C px
155 -2.962566 6 C s 186 -2.939508 7 C py
243 -2.798441 9 C px 329 -2.409212 12 O s
Vector 190 Occ=0.000000D+00 E= 1.033579D+00
MO Center= -1.6D-01, -3.2D-01, 3.9D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 14.111497 10 C s 184 -10.051681 7 C s
126 -8.037634 5 C s 213 7.522092 8 C s
155 6.390783 6 C s 300 -6.147764 11 C s
304 -5.697744 11 C s 43 -5.528210 2 C s
242 -5.333004 9 C s 186 4.897441 7 C py
Vector 191 Occ=0.000000D+00 E= 1.036717D+00
MO Center= -2.0D-01, 3.0D-01, 7.3D-03, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 11.753577 5 C s 272 10.560380 10 C px
128 -8.636405 5 C py 242 -8.558761 9 C s
273 -8.065908 10 C py 155 6.567533 6 C s
184 -5.699328 7 C s 301 -4.149864 11 C px
243 3.565782 9 C px 186 3.490974 7 C py
Vector 192 Occ=0.000000D+00 E= 1.064066D+00
MO Center= 5.4D-01, 1.6D-01, 4.3D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.056788 5 C s 39 3.841719 2 C s
101 -3.494945 4 O s 300 -3.085893 11 C s
97 -2.614125 4 O s 155 -2.572201 6 C s
217 2.171955 8 C s 333 2.122892 12 O s
273 -2.102220 10 C py 131 1.997779 5 C px
Vector 193 Occ=0.000000D+00 E= 1.066372D+00
MO Center= 1.0D+00, -4.8D-01, 9.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 4.944571 10 C s 300 -3.851728 11 C s
217 3.288471 8 C s 101 -3.238955 4 O s
184 -2.402851 7 C s 243 2.068982 9 C px
10 1.998791 1 C s 362 1.988227 13 O s
245 1.857840 9 C pz 274 -1.852990 10 C pz
Vector 194 Occ=0.000000D+00 E= 1.081527D+00
MO Center= -9.0D-01, -2.5D-01, 1.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 5.802414 5 C px 213 4.376979 8 C s
155 3.179944 6 C s 271 -2.917344 10 C s
272 -2.817634 10 C px 184 -2.757487 7 C s
159 -2.740005 6 C s 160 -2.725439 6 C px
44 2.676494 2 C px 217 2.653982 8 C s
Vector 195 Occ=0.000000D+00 E= 1.090106D+00
MO Center= 9.1D-01, 3.9D-01, 2.3D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.404118 1 C s 43 -8.263457 2 C s
271 -6.420606 10 C s 242 6.292614 9 C s
304 -4.669856 11 C s 44 4.448302 2 C px
126 4.038346 5 C s 155 3.574544 6 C s
358 -3.448956 13 O s 188 2.506150 7 C s
Vector 196 Occ=0.000000D+00 E= 1.095430D+00
MO Center= 1.7D-01, -8.9D-01, -1.9D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 13.784325 8 C s 242 -11.838347 9 C s
159 -9.889453 6 C s 300 9.758698 11 C s
272 8.044683 10 C px 160 -6.613888 6 C px
189 -6.384606 7 C px 219 4.754190 8 C py
273 4.482736 10 C py 243 4.237926 9 C px
Vector 197 Occ=0.000000D+00 E= 1.100802D+00
MO Center= 2.6D-01, 6.4D-01, -2.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 12.785882 5 C s 155 -7.827865 6 C s
184 6.773869 7 C s 43 -6.204054 2 C s
14 6.130386 1 C s 213 -5.592764 8 C s
271 -5.376271 10 C s 273 -3.777995 10 C py
72 -3.656690 3 O s 44 3.622361 2 C px
Vector 198 Occ=0.000000D+00 E= 1.109354D+00
MO Center= -2.9D-01, 7.6D-01, -2.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.672367 5 C s 271 -5.864707 10 C s
72 -4.422687 3 O s 217 -4.233798 8 C s
184 3.881257 7 C s 14 3.578390 1 C s
159 3.385955 6 C s 155 -3.263723 6 C s
44 2.929519 2 C px 189 2.883917 7 C px
Vector 199 Occ=0.000000D+00 E= 1.118074D+00
MO Center= -9.5D-01, 6.7D-01, -3.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.545566 5 C s 273 -6.533767 10 C py
127 5.923112 5 C px 217 -4.635563 8 C s
300 -4.447349 11 C s 72 4.385042 3 O s
159 4.364891 6 C s 304 -4.033900 11 C s
155 -3.921533 6 C s 39 -3.503915 2 C s
Vector 200 Occ=0.000000D+00 E= 1.122363D+00
MO Center= -1.8D-01, 5.2D-01, -3.5D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.255208 5 C s 273 -8.593413 10 C py
271 -8.524401 10 C s 127 8.254910 5 C px
43 -7.868991 2 C s 300 -7.135900 11 C s
155 -6.671896 6 C s 14 6.453298 1 C s
157 4.312621 6 C py 362 -3.057702 13 O s
Vector 201 Occ=0.000000D+00 E= 1.135145D+00
MO Center= -1.2D-01, 1.2D-01, 3.3D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -21.963569 9 C s 213 21.294997 8 C s
184 -18.942307 7 C s 155 17.677516 6 C s
271 14.056459 10 C s 126 -10.562861 5 C s
214 -10.074152 8 C px 244 -8.465018 9 C py
186 8.348634 7 C py 127 -7.855918 5 C px
Vector 202 Occ=0.000000D+00 E= 1.143075D+00
MO Center= -5.5D-01, 1.0D+00, -3.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.933455 7 C s 10 -6.293336 1 C s
155 -5.977488 6 C s 126 5.734221 5 C s
188 4.758747 7 C s 271 -4.651485 10 C s
304 -4.125504 11 C s 213 -3.798002 8 C s
130 -3.485475 5 C s 131 3.423293 5 C px
Vector 203 Occ=0.000000D+00 E= 1.146806D+00
MO Center= -7.1D-02, -1.1D+00, -9.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -15.787624 7 C s 155 15.383845 6 C s
242 -15.188783 9 C s 213 14.934421 8 C s
271 8.317426 10 C s 126 -7.561158 5 C s
214 -7.239865 8 C px 186 6.676959 7 C py
272 5.491245 10 C px 244 -5.087147 9 C py
Vector 204 Occ=0.000000D+00 E= 1.152740D+00
MO Center= -2.7D-01, -9.0D-01, 7.0D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 10.410521 13 O s 217 8.957023 8 C s
304 8.789067 11 C s 159 -8.365409 6 C s
272 -6.297956 10 C px 126 -5.628480 5 C s
271 5.532108 10 C s 128 4.959216 5 C py
189 -4.716244 7 C px 188 -4.341608 7 C s
Vector 205 Occ=0.000000D+00 E= 1.164301D+00
MO Center= 4.1D-01, -2.7D-01, -1.1D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 13.374112 11 C s 213 -11.153519 8 C s
155 -11.065117 6 C s 271 -7.998334 10 C s
242 7.781346 9 C s 126 5.755457 5 C s
214 5.330571 8 C px 43 5.170089 2 C s
184 5.182963 7 C s 273 4.547381 10 C py
Vector 206 Occ=0.000000D+00 E= 1.173660D+00
MO Center= -1.5D+00, 4.9D-01, -1.8D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 11.980247 5 C s 242 10.481036 9 C s
213 -8.851008 8 C s 155 -8.396672 6 C s
217 7.300689 8 C s 39 5.612529 2 C s
160 -4.963092 6 C px 271 -4.692440 10 C s
244 4.601693 9 C py 159 -4.341975 6 C s
Vector 207 Occ=0.000000D+00 E= 1.177578D+00
MO Center= 2.4D-01, -1.7D+00, -1.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 10.665627 6 C s 184 -8.338348 7 C s
271 7.504783 10 C s 213 7.009997 8 C s
242 -6.147286 9 C s 333 -6.143999 12 O s
217 5.412097 8 C s 305 5.329149 11 C px
362 4.847001 13 O s 159 -4.274613 6 C s
Vector 208 Occ=0.000000D+00 E= 1.190826D+00
MO Center= -4.6D-01, -4.8D-01, -1.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 15.064204 6 C s 126 -12.188676 5 C s
242 -12.156177 9 C s 213 11.517573 8 C s
184 -11.252155 7 C s 271 9.594343 10 C s
157 -6.569898 6 C py 186 6.217098 7 C py
188 -5.761785 7 C s 214 -5.070893 8 C px
Vector 209 Occ=0.000000D+00 E= 1.198014D+00
MO Center= 2.4D-01, -1.1D+00, -3.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 21.255319 9 C s 155 -19.197292 6 C s
184 16.904414 7 C s 271 -14.675899 10 C s
213 -12.699063 8 C s 126 9.875053 5 C s
127 8.389378 5 C px 272 -8.206232 10 C px
243 -7.214515 9 C px 304 7.007992 11 C s
Vector 210 Occ=0.000000D+00 E= 1.201575D+00
MO Center= 8.6D-01, -2.1D-01, 6.4D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 6.459130 10 C s 242 -6.089758 9 C s
184 -5.582739 7 C s 213 -5.339165 8 C s
156 4.261816 6 C px 243 4.168201 9 C px
155 4.058748 6 C s 238 3.653686 9 C s
215 3.118655 8 C py 273 3.112210 10 C py
Vector 211 Occ=0.000000D+00 E= 1.209337D+00
MO Center= -6.2D-03, -1.5D-01, -8.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -11.397015 9 C s 155 10.377346 6 C s
271 -6.530319 10 C s 272 6.464160 10 C px
128 -5.322054 5 C py 39 -5.161604 2 C s
304 -4.688487 11 C s 14 -4.517168 1 C s
43 4.412462 2 C s 126 -4.213507 5 C s
Vector 212 Occ=0.000000D+00 E= 1.221588D+00
MO Center= -1.4D+00, 6.8D-01, -2.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.469448 1 C s 43 -12.379622 2 C s
217 8.961731 8 C s 126 7.631473 5 C s
184 7.625870 7 C s 271 -6.242010 10 C s
273 -5.269759 10 C py 128 -5.168832 5 C py
159 -4.653867 6 C s 68 -4.514576 3 O s
Vector 213 Occ=0.000000D+00 E= 1.227127D+00
MO Center= 4.7D-01, 4.6D-01, 1.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 22.910052 5 C s 213 -22.993542 8 C s
184 17.677593 7 C s 273 -10.365355 10 C py
242 9.373255 9 C s 214 8.258647 8 C px
186 -8.034226 7 C py 244 7.937658 9 C py
271 -7.559524 10 C s 155 -6.730746 6 C s
Vector 214 Occ=0.000000D+00 E= 1.237442D+00
MO Center= -5.8D-01, 7.3D-01, 5.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 11.056391 5 C s 14 10.602786 1 C s
300 -7.972862 11 C s 213 -7.597530 8 C s
43 -6.266439 2 C s 242 5.627989 9 C s
217 5.349037 8 C s 44 4.652975 2 C px
273 -4.473791 10 C py 39 3.256844 2 C s
Vector 215 Occ=0.000000D+00 E= 1.237822D+00
MO Center= -3.1D-01, 1.3D-01, -8.9D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 25.594721 10 C s 184 -21.035474 7 C s
126 -20.308008 5 C s 213 19.959809 8 C s
155 18.141965 6 C s 242 -15.666945 9 C s
214 -8.838728 8 C px 127 -7.144867 5 C px
186 7.033367 7 C py 244 -6.934946 9 C py
Vector 216 Occ=0.000000D+00 E= 1.252365D+00
MO Center= -2.4D-01, 3.8D-01, -1.1D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 17.215866 5 C s 273 -13.807555 10 C py
300 -12.108698 11 C s 155 -9.612852 6 C s
213 -8.899266 8 C s 127 8.252882 5 C px
242 7.306747 9 C s 39 -6.999398 2 C s
302 -6.277596 11 C py 188 6.156045 7 C s
Vector 217 Occ=0.000000D+00 E= 1.270276D+00
MO Center= -4.1D-01, -1.2D-02, 3.1D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.699146 8 C s 126 5.203028 5 C s
217 -4.661455 8 C s 159 4.286540 6 C s
450 -4.204722 21 H s 10 -3.967879 1 C s
304 -3.918033 11 C s 300 -3.686743 11 C s
128 -3.443196 5 C py 188 3.117895 7 C s
Vector 218 Occ=0.000000D+00 E= 1.275433D+00
MO Center= 4.5D-01, 5.9D-01, 1.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 12.050454 7 C s 155 -8.867775 6 C s
271 -7.494526 10 C s 14 7.050994 1 C s
10 5.779324 1 C s 156 -5.683081 6 C px
188 -5.589120 7 C s 217 -5.536964 8 C s
185 -4.638433 7 C px 243 -4.362797 9 C px
Vector 219 Occ=0.000000D+00 E= 1.287124D+00
MO Center= 2.4D-01, 4.6D-01, 2.6D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.262235 1 C s 242 8.043476 9 C s
43 -4.997641 2 C s 217 -5.011906 8 C s
44 4.961493 2 C px 155 -4.970641 6 C s
215 4.417412 8 C py 127 3.853951 5 C px
185 -3.832483 7 C px 39 -3.526879 2 C s
Vector 220 Occ=0.000000D+00 E= 1.299348D+00
MO Center= 9.7D-02, -3.4D-01, 1.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 14.156806 7 C s 304 -11.918496 11 C s
271 10.815059 10 C s 184 -8.390884 7 C s
128 6.995139 5 C py 277 -6.620585 10 C py
155 -5.821938 6 C s 213 5.699137 8 C s
219 -5.600721 8 C py 246 -5.592609 9 C s
Vector 221 Occ=0.000000D+00 E= 1.305226D+00
MO Center= 7.5D-01, 3.2D-01, 6.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.118200 5 C s 271 -9.002133 10 C s
39 -7.609463 2 C s 213 -7.373504 8 C s
215 7.115243 8 C py 244 6.603098 9 C py
242 5.827786 9 C s 272 5.508731 10 C px
188 5.451580 7 C s 185 -5.354254 7 C px
Vector 222 Occ=0.000000D+00 E= 1.320934D+00
MO Center= 6.3D-01, -4.2D-01, 1.5D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 19.842903 5 C s 271 -15.045083 10 C s
300 -14.952228 11 C s 242 9.704853 9 C s
217 -9.644615 8 C s 159 9.548450 6 C s
273 -8.114103 10 C py 14 -7.385735 1 C s
188 6.933492 7 C s 219 -6.059430 8 C py
Vector 223 Occ=0.000000D+00 E= 1.326218D+00
MO Center= 7.4D-01, 4.8D-01, 2.3D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 16.258249 5 C s 271 -6.077608 10 C s
217 -6.040045 8 C s 10 -4.356490 1 C s
101 -4.254613 4 O s 159 4.183925 6 C s
128 -4.119558 5 C py 329 -4.085966 12 O s
242 -3.809510 9 C s 273 -3.728489 10 C py
Vector 224 Occ=0.000000D+00 E= 1.335447D+00
MO Center= 8.9D-01, 5.3D-01, 2.7D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 10.844936 6 C s 184 -10.579248 7 C s
213 8.188855 8 C s 43 -6.151775 2 C s
39 -6.001489 2 C s 14 5.467353 1 C s
128 -4.668229 5 C py 127 -4.589969 5 C px
186 3.936970 7 C py 304 -3.783820 11 C s
Vector 225 Occ=0.000000D+00 E= 1.342624D+00
MO Center= 1.4D-02, 3.6D-01, 2.1D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -19.638849 10 C s 126 18.516840 5 C s
184 16.479682 7 C s 127 15.883126 5 C px
273 -12.918650 10 C py 213 -12.454676 8 C s
155 -12.321933 6 C s 39 8.255451 2 C s
97 7.758052 4 O s 156 -7.645364 6 C px
Vector 226 Occ=0.000000D+00 E= 1.355393D+00
MO Center= -1.0D+00, 5.9D-01, -3.5D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 6.471095 10 C s 39 -5.111080 2 C s
304 -4.200685 11 C s 159 4.005552 6 C s
217 -3.989396 8 C s 127 -3.693883 5 C px
14 -3.643639 1 C s 126 -3.630256 5 C s
131 -3.525646 5 C px 10 -3.101550 1 C s
Vector 227 Occ=0.000000D+00 E= 1.357841D+00
MO Center= 9.3D-01, 5.3D-01, 1.5D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.267994 7 C s 188 -4.810020 7 C s
213 4.096689 8 C s 97 -4.014922 4 O s
156 -4.017601 6 C px 304 4.003774 11 C s
217 -3.885664 8 C s 155 3.670549 6 C s
242 -3.587696 9 C s 244 -3.428043 9 C py
Vector 228 Occ=0.000000D+00 E= 1.366489D+00
MO Center= 1.3D+00, 5.9D-01, 3.2D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -11.872378 9 C s 213 11.607464 8 C s
155 -7.531170 6 C s 14 -6.102189 1 C s
43 5.338837 2 C s 244 -5.182572 9 C py
10 -4.896711 1 C s 300 4.610239 11 C s
39 -3.830973 2 C s 215 -3.719061 8 C py
Vector 229 Occ=0.000000D+00 E= 1.374152D+00
MO Center= 7.3D-01, 4.9D-01, 1.4D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 11.022521 10 C s 155 -6.054336 6 C s
300 -5.192993 11 C s 156 -4.732268 6 C px
39 4.457297 2 C s 185 -4.450588 7 C px
217 -3.861612 8 C s 242 -3.657263 9 C s
184 3.547531 7 C s 159 3.271117 6 C s
Vector 230 Occ=0.000000D+00 E= 1.385533D+00
MO Center= 7.9D-01, 6.9D-02, 1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 10.352093 7 C s 215 10.027149 8 C py
213 -9.683452 8 C s 185 -9.608745 7 C px
156 -9.213761 6 C px 244 8.392209 9 C py
242 8.158667 9 C s 273 -8.102924 10 C py
217 -7.570704 8 C s 159 6.702787 6 C s
Vector 231 Occ=0.000000D+00 E= 1.401636D+00
MO Center= 4.4D-01, 2.0D-01, 1.4D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 19.514967 10 C s 242 -13.944615 9 C s
155 -13.206237 6 C s 126 7.743007 5 C s
217 -7.153109 8 C s 243 6.538099 9 C px
273 6.176248 10 C py 101 -5.550706 4 O s
128 5.343966 5 C py 188 -5.223187 7 C s
Vector 232 Occ=0.000000D+00 E= 1.410470D+00
MO Center= 8.6D-02, -1.4D-02, 9.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.378562 7 C s 39 -7.068176 2 C s
128 -4.619357 5 C py 188 -4.329907 7 C s
271 4.185543 10 C s 272 4.090986 10 C px
14 3.988273 1 C s 248 3.624974 9 C py
217 -3.403809 8 C s 180 -3.258861 7 C s
Vector 233 Occ=0.000000D+00 E= 1.417690D+00
MO Center= -4.1D-01, 9.2D-01, -1.0D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 13.079221 8 C s 155 11.739142 6 C s
242 -11.196999 9 C s 39 8.521057 2 C s
184 -6.697349 7 C s 186 6.472783 7 C py
128 -6.138242 5 C py 272 5.691468 10 C px
43 -5.278773 2 C s 157 -5.251594 6 C py
Vector 234 Occ=0.000000D+00 E= 1.424945D+00
MO Center= 2.6D-01, -7.8D-02, 4.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 12.838482 8 C s 242 -11.902290 9 C s
126 10.938456 5 C s 184 -10.449590 7 C s
214 -5.684698 8 C px 272 4.473987 10 C px
39 -3.503875 2 C s 186 3.477312 7 C py
218 -3.106538 8 C px 273 -3.103213 10 C py
Vector 235 Occ=0.000000D+00 E= 1.432132D+00
MO Center= -1.5D+00, 7.7D-01, 5.0D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 6.872747 8 C s 271 -5.705876 10 C s
10 5.254090 1 C s 272 -5.261065 10 C px
14 5.213099 1 C s 126 4.755228 5 C s
184 -3.347594 7 C s 243 -3.197039 9 C px
358 3.181611 13 O s 39 -3.049456 2 C s
Vector 236 Occ=0.000000D+00 E= 1.434363D+00
MO Center= -1.6D+00, 4.7D-01, -5.0D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -9.616970 8 C s 184 8.855093 7 C s
271 7.371880 10 C s 273 5.588378 10 C py
127 -4.940686 5 C px 217 4.950440 8 C s
128 4.298267 5 C py 97 -4.111293 4 O s
186 -3.945989 7 C py 215 -3.873624 8 C py
Vector 237 Occ=0.000000D+00 E= 1.444023D+00
MO Center= 7.8D-01, 4.4D-01, 1.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.529939 6 C s 184 -7.078719 7 C s
242 -5.953210 9 C s 218 -5.781720 8 C px
43 -5.551268 2 C s 185 5.495461 7 C px
156 5.435177 6 C px 14 4.534906 1 C s
213 -4.210834 8 C s 217 4.018792 8 C s
Vector 238 Occ=0.000000D+00 E= 1.452439D+00
MO Center= -5.4D-01, 2.9D-01, 1.6D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 11.928789 8 C s 242 -9.844753 9 C s
39 -8.705661 2 C s 43 -8.216435 2 C s
14 8.001764 1 C s 271 7.736791 10 C s
300 -7.353534 11 C s 159 -6.738383 6 C s
213 6.260659 8 C s 272 6.261913 10 C px
Vector 239 Occ=0.000000D+00 E= 1.456374D+00
MO Center= -1.1D+00, 6.5D-01, 9.7D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 7.466167 9 C s 43 -6.806255 2 C s
39 -6.747434 2 C s 272 -6.285277 10 C px
300 6.025135 11 C s 14 5.628205 1 C s
10 4.762345 1 C s 127 -4.049229 5 C px
128 3.933263 5 C py 243 -3.701651 9 C px
Vector 240 Occ=0.000000D+00 E= 1.468240D+00
MO Center= -1.6D+00, 7.3D-01, -9.4D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 7.160006 10 C s 68 6.338409 3 O s
40 -4.422496 2 C px 242 -4.430573 9 C s
6 -4.279607 1 C s 304 4.062737 11 C s
126 3.861568 5 C s 215 -3.830419 8 C py
10 3.775476 1 C s 29 -3.479693 1 C dzz
Vector 241 Occ=0.000000D+00 E= 1.483015D+00
MO Center= 1.8D-01, 4.1D-01, 1.7D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 7.600603 9 C s 128 -6.990802 5 C py
271 -6.554843 10 C s 39 -6.358580 2 C s
184 -6.205658 7 C s 126 -5.509687 5 C s
215 5.190657 8 C py 156 -4.647770 6 C px
185 -4.284403 7 C px 157 -4.261051 6 C py
Vector 242 Occ=0.000000D+00 E= 1.517181D+00
MO Center= 4.2D-01, 6.3D-01, 2.6D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 29.395828 5 C s 271 -25.487757 10 C s
155 -23.442679 6 C s 242 14.397340 9 C s
184 12.397639 7 C s 213 -10.425803 8 C s
304 -8.887414 11 C s 188 8.617355 7 C s
159 8.319630 6 C s 190 -7.631020 7 C py
Vector 243 Occ=0.000000D+00 E= 1.520076D+00
MO Center= 4.5D-02, 5.6D-01, -4.0D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 14.204898 5 C s 271 -12.780475 10 C s
300 11.571987 11 C s 39 11.049887 2 C s
14 -10.600985 1 C s 242 8.559348 9 C s
43 8.270373 2 C s 155 -8.290547 6 C s
101 -7.396601 4 O s 10 -6.106216 1 C s
Vector 244 Occ=0.000000D+00 E= 1.524183D+00
MO Center= 9.3D-01, 1.4D+00, 3.2D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 12.603992 7 C s 155 -11.133958 6 C s
213 -10.671687 8 C s 126 9.922703 5 C s
271 -7.143768 10 C s 272 6.593470 10 C px
128 -5.859040 5 C py 304 4.996624 11 C s
39 4.765709 2 C s 131 -4.129814 5 C px
Vector 245 Occ=0.000000D+00 E= 1.545667D+00
MO Center= 2.0D-01, -3.1D-01, 5.7D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 18.660301 5 C s 271 -11.453838 10 C s
300 9.638137 11 C s 273 -7.089022 10 C py
128 -6.817156 5 C py 362 -6.658436 13 O s
10 -6.392189 1 C s 272 6.269969 10 C px
301 -5.301738 11 C px 329 5.244374 12 O s
Vector 246 Occ=0.000000D+00 E= 1.554631D+00
MO Center= -1.6D-01, -8.2D-02, -1.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 20.737044 5 C s 271 -18.546286 10 C s
242 16.487444 9 C s 213 -12.152991 8 C s
155 -11.568190 6 C s 273 -11.199085 10 C py
127 10.955079 5 C px 184 10.953997 7 C s
10 8.875031 1 C s 14 5.971885 1 C s
Vector 247 Occ=0.000000D+00 E= 1.560965D+00
MO Center= 2.0D-01, 6.6D-01, 8.5D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 11.256537 5 C s 271 -10.040524 10 C s
188 9.456378 7 C s 272 9.252022 10 C px
304 -7.878469 11 C s 128 -6.398342 5 C py
39 6.352346 2 C s 10 -6.166182 1 C s
160 -5.585732 6 C px 14 -5.405846 1 C s
Vector 248 Occ=0.000000D+00 E= 1.566260D+00
MO Center= -1.4D+00, 4.0D-01, 2.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.852944 1 C s 43 -10.609002 2 C s
155 10.155874 6 C s 217 9.794054 8 C s
272 7.899190 10 C px 128 -7.612972 5 C py
159 -6.506245 6 C s 160 -5.600629 6 C px
127 -4.234749 5 C px 131 4.058718 5 C px
Vector 249 Occ=0.000000D+00 E= 1.587385D+00
MO Center= 3.9D-01, -4.0D-01, 1.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 15.623681 9 C s 217 15.275659 8 C s
213 -11.415004 8 C s 273 10.931243 10 C py
159 -10.607176 6 C s 160 -9.590582 6 C px
184 8.612790 7 C s 14 -7.886397 1 C s
128 6.914636 5 C py 127 -6.767481 5 C px
Vector 250 Occ=0.000000D+00 E= 1.606048D+00
MO Center= -9.8D-01, 4.8D-02, 6.9D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 14.164763 10 C px 128 -12.317365 5 C py
126 11.586097 5 C s 242 -8.188660 9 C s
39 -8.085500 2 C s 273 -7.931402 10 C py
14 -7.578265 1 C s 271 -7.309381 10 C s
243 6.552260 9 C px 217 -6.209277 8 C s
Vector 251 Occ=0.000000D+00 E= 1.632816D+00
MO Center= -4.9D-01, -4.2D-01, -1.7D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 18.178959 6 C s 126 -14.456451 5 C s
184 -12.971757 7 C s 242 -12.636395 9 C s
213 10.850903 8 C s 271 8.322962 10 C s
127 -8.045058 5 C px 10 7.998239 1 C s
97 -7.490762 4 O s 272 6.421762 10 C px
Vector 252 Occ=0.000000D+00 E= 1.645957D+00
MO Center= 2.8D-01, -8.8D-01, -1.1D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.305475 1 C s 271 -4.647207 10 C s
300 4.489859 11 C s 97 -3.264071 4 O s
184 -3.228790 7 C s 329 3.157001 12 O s
101 -2.933265 4 O s 40 2.844985 2 C px
302 2.644907 11 C py 14 -2.406866 1 C s
Vector 253 Occ=0.000000D+00 E= 1.657022D+00
MO Center= 1.0D+00, -9.3D-01, -5.6D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 10.440344 10 C px 242 -9.126761 9 C s
271 8.793345 10 C s 128 -8.657045 5 C py
243 7.556031 9 C px 155 7.334828 6 C s
126 -5.983372 5 C s 300 -5.528968 11 C s
157 -5.394992 6 C py 213 5.090718 8 C s
Vector 254 Occ=0.000000D+00 E= 1.675945D+00
MO Center= 4.8D-01, 4.0D-01, 1.6D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.101174 5 C s 271 -10.980226 10 C s
272 7.185139 10 C px 128 -5.480142 5 C py
302 4.873445 11 C py 10 -3.702643 1 C s
184 3.579156 7 C s 39 3.435165 2 C s
329 3.140799 12 O s 242 -2.813402 9 C s
Vector 255 Occ=0.000000D+00 E= 1.691547D+00
MO Center= 9.3D-01, 5.4D-01, 2.6D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
273 7.512001 10 C py 14 -5.128644 1 C s
128 5.129934 5 C py 43 5.072688 2 C s
127 -4.879989 5 C px 271 4.498615 10 C s
156 4.411466 6 C px 126 -4.310434 5 C s
300 4.251428 11 C s 185 2.924381 7 C px
Vector 256 Occ=0.000000D+00 E= 1.711191D+00
MO Center= -1.1D+00, 4.1D-01, -6.7D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.328717 2 C s 126 6.890203 5 C s
101 -6.823768 4 O s 10 -6.050201 1 C s
35 -4.893004 2 C s 6 4.803964 1 C s
304 -4.826186 11 C s 188 4.646582 7 C s
14 3.882248 1 C s 58 -3.799184 2 C dzz
Vector 257 Occ=0.000000D+00 E= 1.731943D+00
MO Center= -6.5D-01, 2.0D-01, 2.0D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 11.564957 5 C s 271 -8.693538 10 C s
217 6.741188 8 C s 184 6.657929 7 C s
155 -6.225380 6 C s 160 -6.092793 6 C px
242 5.443749 9 C s 39 4.939019 2 C s
188 4.539527 7 C s 127 4.474402 5 C px
Vector 258 Occ=0.000000D+00 E= 1.770322D+00
MO Center= 7.0D-01, 5.9D-01, 2.2D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 -5.733045 5 C px 39 5.553699 2 C s
273 4.765920 10 C py 101 -4.537977 4 O s
97 -4.148517 4 O s 14 -3.522028 1 C s
155 3.536370 6 C s 43 3.408041 2 C s
300 2.887158 11 C s 439 2.788664 20 H s
Vector 259 Occ=0.000000D+00 E= 1.785480D+00
MO Center= -6.2D-01, -2.1D-01, -8.0D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 4.102075 10 C s 43 -2.968531 2 C s
155 2.622040 6 C s 128 2.320077 5 C py
10 2.234223 1 C s 169 -2.029869 6 C dxx
101 -2.018439 4 O s 14 1.953465 1 C s
213 1.820268 8 C s 304 -1.720225 11 C s
Vector 260 Occ=0.000000D+00 E= 1.830667D+00
MO Center= -1.0D+00, 7.4D-01, -3.2D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 5.723797 9 C s 272 -5.096771 10 C px
128 4.030559 5 C py 271 -3.361601 10 C s
126 2.872019 5 C s 243 -2.849879 9 C px
39 -2.726370 2 C s 301 2.407158 11 C px
6 -2.351674 1 C s 14 2.356526 1 C s
Vector 261 Occ=0.000000D+00 E= 1.855932D+00
MO Center= -2.8D-01, -1.0D+00, -8.2D-03, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.067214 5 C s 155 -4.619681 6 C s
128 4.482539 5 C py 217 3.925391 8 C s
39 3.276052 2 C s 157 3.172455 6 C py
159 -2.923475 6 C s 300 2.817619 11 C s
14 -2.785823 1 C s 362 -2.793970 13 O s
Vector 262 Occ=0.000000D+00 E= 1.890633D+00
MO Center= -6.1D-01, -3.0D-01, -2.6D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.286543 4 O s 217 5.249328 8 C s
126 -4.382248 5 C s 160 -3.912659 6 C px
450 -3.782768 21 H s 188 3.709595 7 C s
271 3.552432 10 C s 362 3.489176 13 O s
300 -3.287316 11 C s 43 -3.134591 2 C s
Vector 263 Occ=0.000000D+00 E= 1.927534D+00
MO Center= 1.5D+00, 1.9D-01, 2.5D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 7.232862 10 C px 128 -6.205953 5 C py
126 5.982488 5 C s 273 -4.648579 10 C py
185 -4.269107 7 C px 242 -4.248441 9 C s
271 -4.213762 10 C s 156 -4.089029 6 C px
213 4.064298 8 C s 243 3.958204 9 C px
Vector 264 Occ=0.000000D+00 E= 1.956705D+00
MO Center= 7.4D-01, -3.8D-01, -6.3D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 5.647738 9 C s 215 3.514184 8 C py
273 -3.387272 10 C py 185 -3.177841 7 C px
228 3.021145 8 C dxy 213 -2.935937 8 C s
155 -2.802906 6 C s 244 2.562868 9 C py
317 -2.440494 11 C dyy 314 -2.376596 11 C dxx
Vector 265 Occ=0.000000D+00 E= 1.983097D+00
MO Center= 1.2D+00, -6.1D-01, 1.0D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 8.092874 9 C s 213 -5.637960 8 C s
271 -5.463724 10 C s 257 5.397347 9 C dxy
286 4.113097 10 C dxy 273 -3.487914 10 C py
228 3.255004 8 C dxy 126 3.102312 5 C s
244 3.097107 9 C py 256 2.677158 9 C dxx
Vector 266 Occ=0.000000D+00 E= 2.026526D+00
MO Center= 1.5D+00, 1.4D+00, 4.5D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 13.119926 7 C s 155 -10.377682 6 C s
213 -9.978185 8 C s 242 7.988272 9 C s
199 -5.986334 7 C dxy 127 5.221031 5 C px
170 -5.108083 6 C dxy 214 5.113964 8 C px
156 -4.742077 6 C px 272 -4.675686 10 C px
Vector 267 Occ=0.000000D+00 E= 2.040735D+00
MO Center= 1.6D+00, -1.4D-01, 1.1D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 5.000779 8 C s 286 3.261076 10 C dxy
213 3.091413 8 C s 159 -2.860070 6 C s
155 -2.686746 6 C s 256 -2.686831 9 C dxx
257 2.337300 9 C dxy 160 -2.216146 6 C px
230 2.188148 8 C dyy 244 -2.080613 9 C py
Vector 268 Occ=0.000000D+00 E= 2.043165D+00
MO Center= -1.0D+00, 8.4D-01, -2.2D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.454584 6 C s 128 -5.031808 5 C py
242 -4.954035 9 C s 213 4.623531 8 C s
272 3.815628 10 C px 126 -3.691097 5 C s
157 -3.280868 6 C py 184 -3.222343 7 C s
304 -3.006091 11 C s 217 -2.462026 8 C s
Vector 269 Occ=0.000000D+00 E= 2.075951D+00
MO Center= -1.0D+00, -2.0D-01, -2.2D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 1.994489 10 C dxx 271 1.882556 10 C s
213 1.744154 8 C s 143 -1.636107 5 C dyy
362 -1.569541 13 O s 242 -1.472789 9 C s
128 1.433021 5 C py 101 1.412680 4 O s
316 1.381508 11 C dxz 217 -1.323671 8 C s
Vector 270 Occ=0.000000D+00 E= 2.092990D+00
MO Center= 3.8D-01, -5.8D-01, 1.6D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 8.400145 6 C s 213 7.433076 8 C s
184 -7.325944 7 C s 242 -7.010709 9 C s
300 6.089025 11 C s 127 -5.175209 5 C px
288 4.528955 10 C dyy 238 -4.496241 9 C s
285 4.460533 10 C dxx 272 4.374203 10 C px
Vector 271 Occ=0.000000D+00 E= 2.125317D+00
MO Center= -1.1D+00, 2.1D-01, -3.2D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.142127 8 C s 97 4.893553 4 O s
160 -4.104468 6 C px 101 3.590452 4 O s
159 -3.371455 6 C s 10 -3.280000 1 C s
188 2.683665 7 C s 54 2.667362 2 C dxy
99 2.388560 4 O py 126 2.382522 5 C s
Vector 272 Occ=0.000000D+00 E= 2.164725D+00
MO Center= -2.9D-01, -6.1D-01, 1.5D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
273 4.791284 10 C py 271 4.664402 10 C s
128 4.574424 5 C py 439 4.120526 20 H s
288 4.092995 10 C dyy 127 -3.846941 5 C px
259 -3.824508 9 C dyy 126 -3.513265 5 C s
227 3.217534 8 C dxx 140 -2.963560 5 C dxx
Vector 273 Occ=0.000000D+00 E= 2.202833D+00
MO Center= 2.6D-01, -1.8D+00, -1.2D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 3.303693 11 C s 97 3.025799 4 O s
273 3.001652 10 C py 127 -2.392886 5 C px
131 -2.370007 5 C px 140 -2.234131 5 C dxx
172 2.178898 6 C dyy 288 2.138681 10 C dyy
40 -2.099879 2 C px 122 -2.101965 5 C s
Vector 274 Occ=0.000000D+00 E= 2.209895D+00
MO Center= 3.8D-01, 3.8D-01, 2.9D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 5.638944 6 C s 180 -5.544816 7 C s
409 -5.389537 17 H s 169 5.332783 6 C dxx
201 -5.080754 7 C dyy 419 4.891177 18 H s
172 4.701294 6 C dyy 97 4.617470 4 O s
126 3.993176 5 C s 257 -3.997939 9 C dxy
Vector 275 Occ=0.000000D+00 E= 2.272291D+00
MO Center= 8.0D-01, 3.7D-01, 3.3D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 10.176585 8 C dxx 429 -9.073171 19 H s
209 7.514731 8 C s 439 6.626167 20 H s
259 -6.216056 9 C dyy 238 -5.521200 9 C s
201 -5.483915 7 C dyy 419 4.959309 18 H s
180 -4.895804 7 C s 213 -4.693420 8 C s
Vector 276 Occ=0.000000D+00 E= 2.292253D+00
MO Center= 1.5D-02, 3.9D-02, 2.1D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
419 -6.976397 18 H s 201 6.730195 7 C dyy
227 -6.271382 8 C dxx 180 5.764867 7 C s
429 5.385408 19 H s 43 5.312711 2 C s
209 -4.923152 8 C s 199 4.633152 7 C dxy
14 -4.411015 1 C s 151 -4.405109 6 C s
Vector 277 Occ=0.000000D+00 E= 2.379624D+00
MO Center= 5.0D-01, -2.7D-01, 2.4D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 10.888886 6 C dxy 419 -9.913345 18 H s
184 -9.472997 7 C s 199 9.410984 7 C dxy
409 8.944003 17 H s 227 -8.449136 8 C dxx
429 8.229189 19 H s 201 7.751091 7 C dyy
213 7.282432 8 C s 257 -7.028171 9 C dxy
Vector 278 Occ=0.000000D+00 E= 2.398753D+00
MO Center= -3.8D-01, -1.3D+00, 8.9D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 11.500726 13 O s 449 -6.103454 21 H s
97 -4.962943 4 O s 360 4.723139 13 O py
242 4.621130 9 C s 213 -3.694010 8 C s
271 3.602752 10 C s 439 3.529231 20 H s
227 3.212277 8 C dxx 429 -3.169779 19 H s
Vector 279 Occ=0.000000D+00 E= 2.455429D+00
MO Center= -4.3D-01, -3.0D-01, 1.5D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.199044 5 C s 213 -7.245700 8 C s
184 7.175631 7 C s 170 -6.451987 6 C dxy
199 -5.511455 7 C dxy 419 5.273174 18 H s
257 5.112812 9 C dxy 155 -5.049075 6 C s
429 -4.885690 19 H s 409 -4.808159 17 H s
Vector 280 Occ=0.000000D+00 E= 2.478548D+00
MO Center= -1.3D-01, -8.9D-01, 1.3D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 5.890150 9 C dxy 286 5.819114 10 C dxy
358 4.609774 13 O s 242 3.672907 9 C s
439 3.548358 20 H s 14 3.332148 1 C s
126 -3.320497 5 C s 301 2.672955 11 C px
97 2.620127 4 O s 98 2.586039 4 O px
Vector 281 Occ=0.000000D+00 E= 2.506898D+00
MO Center= -1.1D+00, 4.0D-01, -5.8D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.301460 4 O s 155 -8.810512 6 C s
358 7.386968 13 O s 127 6.452688 5 C px
170 -5.279944 6 C dxy 184 5.104375 7 C s
409 -5.109346 17 H s 242 5.041734 9 C s
273 -4.664719 10 C py 140 -4.305830 5 C dxx
Vector 282 Occ=0.000000D+00 E= 2.587069D+00
MO Center= -6.3D-01, 3.6D-01, -7.0D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.427823 3 O s 329 5.361453 12 O s
242 4.467270 9 C s 213 -3.805131 8 C s
217 -3.725101 8 C s 227 3.443223 8 C dxx
184 3.351116 7 C s 238 -3.115659 9 C s
155 -3.078208 6 C s 35 -3.055568 2 C s
Vector 283 Occ=0.000000D+00 E= 2.618028D+00
MO Center= 9.0D-02, -1.0D+00, -4.9D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 8.918127 12 O s 68 -6.756813 3 O s
43 -4.877272 2 C s 126 4.484208 5 C s
14 4.000456 1 C s 213 -3.981092 8 C s
227 3.739360 8 C dxx 302 3.739815 11 C py
439 3.627536 20 H s 257 3.419891 9 C dxy
Vector 284 Occ=0.000000D+00 E= 2.635145D+00
MO Center= -1.3D+00, 6.1D-01, -1.9D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.298505 3 O s 155 3.316444 6 C s
358 -3.160059 13 O s 14 3.113031 1 C s
170 2.918987 6 C dxy 242 -2.844525 9 C s
272 2.857843 10 C px 141 2.811216 5 C dxy
140 2.523438 5 C dxx 409 2.482235 17 H s
Vector 285 Occ=0.000000D+00 E= 2.665624D+00
MO Center= 5.8D-01, -9.3D-01, -1.0D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 5.963232 12 O s 126 4.137915 5 C s
314 -3.456725 11 C dxx 140 -3.132246 5 C dxx
217 3.127812 8 C s 296 -2.883352 11 C s
331 2.730280 12 O py 159 -2.430531 6 C s
242 -2.392577 9 C s 301 -2.335698 11 C px
Vector 286 Occ=0.000000D+00 E= 2.684366D+00
MO Center= 1.4D+00, -2.5D-01, 1.3D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 -2.601445 12 O s 217 -2.522232 8 C s
14 2.468776 1 C s 314 2.301108 11 C dxx
126 -2.267518 5 C s 286 2.076139 10 C dxy
44 1.832219 2 C px 257 1.767099 9 C dxy
429 -1.716555 19 H s 302 -1.706724 11 C py
Vector 287 Occ=0.000000D+00 E= 2.710447D+00
MO Center= -4.5D-01, -1.1D+00, 7.0D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
450 4.215851 21 H s 315 -4.164975 11 C dxy
304 4.134851 11 C s 362 -3.739274 13 O s
188 -3.315856 7 C s 449 -2.802434 21 H s
68 2.448477 3 O s 285 -2.168679 10 C dxx
141 2.117925 5 C dxy 217 -1.990848 8 C s
Vector 288 Occ=0.000000D+00 E= 2.778192D+00
MO Center= -2.4D+00, 2.3D-01, 1.2D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 3.021596 8 C s 358 -2.852490 13 O s
304 -2.792075 11 C s 379 -2.751439 14 H s
188 2.656120 7 C s 362 2.559825 13 O s
131 2.376957 5 C px 130 -2.093947 5 C s
160 -1.947845 6 C px 389 1.953590 15 H s
Vector 289 Occ=0.000000D+00 E= 2.825429D+00
MO Center= 1.8D+00, 1.0D+00, 3.4D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 1.933622 8 C s 159 -1.272495 6 C s
160 -1.277200 6 C px 183 -1.163218 7 C pz
39 -1.080269 2 C s 179 0.868382 7 C pz
241 0.863037 9 C pz 161 -0.812604 6 C py
131 0.805050 5 C px 189 -0.788133 7 C px
Vector 290 Occ=0.000000D+00 E= 2.835400D+00
MO Center= -2.6D-01, 6.3D-01, -6.8D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 5.919312 8 C s 159 -4.155439 6 C s
14 3.673443 1 C s 160 -3.306549 6 C px
131 3.189912 5 C px 97 -2.989382 4 O s
43 -2.571139 2 C s 399 -2.455765 16 H s
189 -2.403856 7 C px 190 2.231369 7 C py
Vector 291 Occ=0.000000D+00 E= 2.844800D+00
MO Center= -2.5D-01, 8.0D-01, -6.5D-03, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.653181 8 C s 159 -4.611375 6 C s
43 -3.820214 2 C s 160 -3.419972 6 C px
189 -2.853839 7 C px 399 -2.709181 16 H s
14 2.548004 1 C s 190 2.491969 7 C py
161 -2.085182 6 C py 213 2.033974 8 C s
Vector 292 Occ=0.000000D+00 E= 2.864357D+00
MO Center= 4.3D-01, -4.0D-01, 2.0D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 3.748225 8 C s 43 -3.378171 2 C s
14 3.227281 1 C s 358 2.771956 13 O s
450 -2.375549 21 H s 155 2.272878 6 C s
188 2.201964 7 C s 429 2.105028 19 H s
304 -2.035240 11 C s 273 -1.910173 10 C py
Vector 293 Occ=0.000000D+00 E= 2.871120D+00
MO Center= 1.7D+00, 9.0D-01, 2.8D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 4.561960 8 C s 188 4.470601 7 C s
97 -3.617503 4 O s 271 3.382100 10 C s
429 3.150583 19 H s 304 -3.107665 11 C s
127 -2.883560 5 C px 419 2.636995 18 H s
409 2.478399 17 H s 160 -2.311198 6 C px
Vector 294 Occ=0.000000D+00 E= 2.898682D+00
MO Center= -2.0D-01, -7.0D-01, 1.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
450 3.040545 21 H s 39 -2.261613 2 C s
14 -2.127657 1 C s 101 2.136827 4 O s
217 -2.081360 8 C s 358 -2.070759 13 O s
126 -1.925758 5 C s 188 -1.906571 7 C s
399 -1.601509 16 H s 304 1.404321 11 C s
Vector 295 Occ=0.000000D+00 E= 2.912751D+00
MO Center= -1.0D+00, 5.7D-01, -2.1D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
450 2.198692 21 H s 188 -1.859785 7 C s
217 -1.665565 8 C s 271 -1.564674 10 C s
126 1.529619 5 C s 97 1.510566 4 O s
304 1.504109 11 C s 43 1.490575 2 C s
160 1.467829 6 C px 103 1.295587 4 O py
Vector 296 Occ=0.000000D+00 E= 2.929906D+00
MO Center= 2.1D-01, -4.2D-01, -3.8D-03, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 5.135927 8 C s 160 -3.245652 6 C px
188 2.744397 7 C s 155 2.693976 6 C s
159 -2.445952 6 C s 14 2.424106 1 C s
101 2.406826 4 O s 131 2.330501 5 C px
39 -2.100090 2 C s 130 -2.097259 5 C s
Vector 297 Occ=0.000000D+00 E= 2.975037D+00
MO Center= -1.2D+00, 3.2D-01, -1.3D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.497034 1 C s 43 -5.358673 2 C s
97 -2.903341 4 O s 39 2.548418 2 C s
44 2.297061 2 C px 68 -2.168316 3 O s
389 2.003064 15 H s 399 1.962943 16 H s
6 -1.762930 1 C s 188 -1.530399 7 C s
Vector 298 Occ=0.000000D+00 E= 2.989231D+00
MO Center= -4.6D-01, 3.0D-01, 4.1D-03, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.141523 2 C s 14 -6.467589 1 C s
131 2.473490 5 C px 68 2.202817 3 O s
184 -2.178694 7 C s 419 -2.134451 18 H s
188 1.850935 7 C s 130 -1.711300 5 C s
6 1.575666 1 C s 213 1.475356 8 C s
Vector 299 Occ=0.000000D+00 E= 3.001596D+00
MO Center= 1.5D+00, 5.9D-01, 2.8D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 5.162480 10 C s 126 -4.289727 5 C s
273 3.249860 10 C py 127 -3.093466 5 C px
429 -2.880555 19 H s 419 2.757897 18 H s
409 2.719250 17 H s 439 -2.500812 20 H s
156 2.346423 6 C px 244 -2.307326 9 C py
Vector 300 Occ=0.000000D+00 E= 3.066099D+00
MO Center= 1.4D+00, 7.2D-01, 2.9D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.744776 6 C s 242 3.533107 9 C s
244 2.789257 9 C py 409 2.797234 17 H s
97 2.656547 4 O s 184 -2.644386 7 C s
273 -2.264333 10 C py 157 -2.239795 6 C py
271 -2.020107 10 C s 156 1.908727 6 C px
Vector 301 Occ=0.000000D+00 E= 3.087160D+00
MO Center= -2.6D-01, 6.2D-01, 7.8D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.269835 5 C s 217 5.276635 8 C s
97 4.798425 4 O s 155 -4.783768 6 C s
68 -3.941197 3 O s 184 3.634698 7 C s
188 3.238868 7 C s 160 -3.169792 6 C px
10 -3.027700 1 C s 101 -2.888105 4 O s
Vector 302 Occ=0.000000D+00 E= 3.092045D+00
MO Center= 9.9D-01, 4.3D-01, 2.6D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 4.992731 9 C s 213 -3.659547 8 C s
439 3.498707 20 H s 155 3.312608 6 C s
217 -3.038093 8 C s 244 2.843641 9 C py
409 2.588123 17 H s 429 -2.526123 19 H s
214 2.470175 8 C px 157 -2.356385 6 C py
Vector 303 Occ=0.000000D+00 E= 3.130323D+00
MO Center= -1.1D+00, 9.6D-01, -2.1D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.103244 3 O s 72 -3.427432 3 O s
10 -2.921151 1 C s 43 2.738407 2 C s
379 2.696547 14 H s 389 2.664816 15 H s
39 2.065433 2 C s 217 1.942112 8 C s
242 1.478558 9 C s 184 1.450514 7 C s
Vector 304 Occ=0.000000D+00 E= 3.138257D+00
MO Center= -8.8D-03, 7.4D-01, 6.4D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.595189 4 O s 39 -2.221761 2 C s
68 1.854206 3 O s 131 -1.702187 5 C px
155 -1.708917 6 C s 43 -1.628910 2 C s
379 1.566055 14 H s 72 -1.371050 3 O s
101 1.256670 4 O s 127 1.197467 5 C px
Vector 305 Occ=0.000000D+00 E= 3.156193D+00
MO Center= -2.7D+00, 6.1D-01, -5.5D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
389 2.547497 15 H s 155 1.740501 6 C s
213 1.642531 8 C s 27 -1.087385 1 C dyy
39 -1.089765 2 C s 379 -1.044955 14 H s
242 -1.037628 9 C s 128 -1.017154 5 C py
10 -0.998693 1 C s 272 0.962697 10 C px
Vector 306 Occ=0.000000D+00 E= 3.162934D+00
MO Center= 3.9D-01, 3.8D-01, 2.1D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.516248 5 C s 97 6.023951 4 O s
242 5.525642 9 C s 155 -5.196927 6 C s
213 -4.601063 8 C s 271 -3.820094 10 C s
184 3.756895 7 C s 127 2.628273 5 C px
68 -2.546340 3 O s 101 -2.409664 4 O s
Vector 307 Occ=0.000000D+00 E= 3.175202D+00
MO Center= 1.3D+00, 5.8D-01, 2.5D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.271078 5 C s 68 -1.614284 3 O s
43 -1.574199 2 C s 273 -1.235564 10 C py
131 -1.193922 5 C px 242 1.110567 9 C s
213 -1.089940 8 C s 101 -1.041243 4 O s
155 -1.039908 6 C s 127 0.992160 5 C px
Vector 308 Occ=0.000000D+00 E= 3.185319D+00
MO Center= -4.5D-01, 7.3D-01, 9.8D-03, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.915471 2 C s 68 3.596988 3 O s
10 3.426151 1 C s 39 2.533680 2 C s
127 2.358681 5 C px 379 -2.201155 14 H s
358 2.149965 13 O s 217 -2.029081 8 C s
40 2.009504 2 C px 97 1.940983 4 O s
Vector 309 Occ=0.000000D+00 E= 3.218305D+00
MO Center= 5.2D-01, -1.5D+00, -1.2D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 7.361459 12 O s 358 -4.557638 13 O s
272 2.590254 10 C px 362 2.360456 13 O s
126 2.281915 5 C s 333 -2.229518 12 O s
97 -2.198927 4 O s 305 2.174775 11 C px
348 -2.108331 12 O dzz 213 -1.998196 8 C s
Vector 310 Occ=0.000000D+00 E= 3.233587D+00
MO Center= -1.9D+00, 6.4D-01, -1.8D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.788201 3 O s 126 -3.266354 5 C s
329 -2.625621 12 O s 217 -2.389808 8 C s
10 -1.986234 1 C s 399 1.953194 16 H s
213 -1.740976 8 C s 159 1.518165 6 C s
160 1.450303 6 C px 39 -1.434401 2 C s
Vector 311 Occ=0.000000D+00 E= 3.251297D+00
MO Center= -6.0D-02, 4.8D-01, 3.0D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.614144 5 C s 97 5.309166 4 O s
127 4.212184 5 C px 184 3.501918 7 C s
271 -3.428065 10 C s 155 -3.293402 6 C s
68 3.017308 3 O s 101 -2.907258 4 O s
156 -2.453679 6 C px 409 -2.410650 17 H s
Vector 312 Occ=0.000000D+00 E= 3.284123D+00
MO Center= 1.2D+00, 6.2D-01, 2.2D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.873429 4 O s 127 2.647578 5 C px
213 -2.574384 8 C s 155 -2.259338 6 C s
271 -2.144058 10 C s 43 2.048613 2 C s
40 1.742023 2 C px 10 1.689421 1 C s
39 1.436137 2 C s 101 -1.427933 4 O s
Vector 313 Occ=0.000000D+00 E= 3.287734D+00
MO Center= -2.0D-02, -7.1D-01, 1.1D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 4.176228 12 O s 213 3.789954 8 C s
358 3.267998 13 O s 242 -3.103830 9 C s
155 3.087125 6 C s 184 -3.087173 7 C s
140 2.704837 5 C dxx 304 2.633469 11 C s
429 2.375177 19 H s 439 -2.369792 20 H s
Vector 314 Occ=0.000000D+00 E= 3.298698D+00
MO Center= 5.6D-01, -2.0D-02, 1.3D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.673916 6 C s 126 1.877363 5 C s
329 -1.549880 12 O s 101 -1.343367 4 O s
358 1.326836 13 O s 419 -1.309717 18 H s
14 1.226709 1 C s 300 -1.230090 11 C s
286 -1.220692 10 C dxy 242 -1.147598 9 C s
Vector 315 Occ=0.000000D+00 E= 3.315574D+00
MO Center= 1.2D+00, 5.2D-01, 1.6D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.367407 6 C s 184 -3.696708 7 C s
68 -3.238123 3 O s 358 2.490409 13 O s
43 -2.448807 2 C s 300 -2.443591 11 C s
14 2.282371 1 C s 97 -1.966231 4 O s
429 1.932916 19 H s 271 1.834152 10 C s
Vector 316 Occ=0.000000D+00 E= 3.330110D+00
MO Center= 1.0D+00, -1.2D-01, 1.8D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.700223 5 C s 273 -3.182003 10 C py
43 -2.990592 2 C s 128 -2.563451 5 C py
131 -2.478256 5 C px 217 -2.400924 8 C s
300 -2.298913 11 C s 39 -2.280024 2 C s
155 2.202167 6 C s 159 1.877987 6 C s
Vector 317 Occ=0.000000D+00 E= 3.341012D+00
MO Center= 6.6D-01, -2.0D-01, 1.2D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.164118 5 C s 217 2.953140 8 C s
213 -2.916976 8 C s 14 -2.170313 1 C s
329 2.029023 12 O s 272 1.926507 10 C px
188 1.706478 7 C s 184 -1.658659 7 C s
419 1.575027 18 H s 160 -1.482283 6 C px
Vector 318 Occ=0.000000D+00 E= 3.346475D+00
MO Center= 1.6D-01, 1.9D-01, 4.0D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.088951 5 C s 273 -3.281637 10 C py
272 2.635339 10 C px 128 -2.303164 5 C py
127 1.816832 5 C px 358 -1.694933 13 O s
188 1.628152 7 C s 301 -1.590176 11 C px
184 -1.574008 7 C s 300 -1.561525 11 C s
Vector 319 Occ=0.000000D+00 E= 3.362537D+00
MO Center= 4.9D-01, 2.9D-01, 1.1D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.498832 9 C s 271 -3.380537 10 C s
126 -2.911324 5 C s 243 -2.789525 9 C px
184 2.766103 7 C s 272 -2.762492 10 C px
217 -2.607604 8 C s 429 -2.520882 19 H s
214 2.148352 8 C px 157 -1.614066 6 C py
Vector 320 Occ=0.000000D+00 E= 3.376168D+00
MO Center= 4.1D-01, -5.7D-01, 4.0D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.785450 5 C s 213 -3.177102 8 C s
272 2.567483 10 C px 157 2.046062 6 C py
409 -1.820619 17 H s 39 -1.700608 2 C s
329 -1.705637 12 O s 242 -1.693947 9 C s
419 1.623532 18 H s 68 1.572431 3 O s
Vector 321 Occ=0.000000D+00 E= 3.406780D+00
MO Center= 1.2D+00, 3.0D-01, 2.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.474252 6 C s 242 -6.337275 9 C s
271 -5.303441 10 C s 128 -4.265003 5 C py
213 3.701721 8 C s 272 3.654084 10 C px
157 -3.135616 6 C py 126 -2.466336 5 C s
358 -2.473619 13 O s 419 -2.202948 18 H s
Vector 322 Occ=0.000000D+00 E= 3.410270D+00
MO Center= 5.5D-01, 6.2D-01, 2.0D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.170120 5 C s 155 -3.801288 6 C s
304 3.341442 11 C s 271 -3.022073 10 C s
184 2.946487 7 C s 127 2.901228 5 C px
190 2.348270 7 C py 273 -2.101524 10 C py
159 -1.982297 6 C s 188 -1.961724 7 C s
Vector 323 Occ=0.000000D+00 E= 3.427449D+00
MO Center= 6.4D-01, 3.4D-01, 1.5D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 4.374352 13 O s 329 -3.498209 12 O s
155 2.956959 6 C s 244 2.838620 9 C py
242 2.285054 9 C s 131 -2.209219 5 C px
243 -2.162456 9 C px 214 2.066259 8 C px
218 2.028636 8 C px 157 -1.993521 6 C py
Vector 324 Occ=0.000000D+00 E= 3.437762D+00
MO Center= 9.7D-01, 6.6D-01, 2.5D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 5.088081 10 C s 273 2.881384 10 C py
127 -2.200994 5 C px 126 -1.906129 5 C s
217 1.818088 8 C s 128 1.738857 5 C py
419 1.606438 18 H s 101 -1.583632 4 O s
161 -1.576115 6 C py 440 -1.580069 20 H s
Vector 325 Occ=0.000000D+00 E= 3.451674D+00
MO Center= 3.6D-01, -7.7D-02, 1.1D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.694395 7 C s 126 6.180866 5 C s
213 -6.122439 8 C s 300 4.172300 11 C s
159 -3.636427 6 C s 217 3.500404 8 C s
409 -3.495140 17 H s 358 3.416574 13 O s
140 -2.814748 5 C dxx 271 -2.714328 10 C s
Vector 326 Occ=0.000000D+00 E= 3.465946D+00
MO Center= 6.6D-01, -3.9D-02, 1.1D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -3.001851 9 C s 10 2.965961 1 C s
127 2.287645 5 C px 126 2.209002 5 C s
156 -2.204153 6 C px 213 2.086215 8 C s
271 -1.959412 10 C s 272 1.898997 10 C px
97 1.796589 4 O s 40 1.725694 2 C px
Vector 327 Occ=0.000000D+00 E= 3.468407D+00
MO Center= 9.3D-01, 1.7D-01, 1.4D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.313771 7 C s 213 -2.434548 8 C s
68 2.399250 3 O s 217 2.276387 8 C s
409 -2.246714 17 H s 300 1.935353 11 C s
160 -1.880665 6 C px 156 -1.825167 6 C px
186 -1.824913 7 C py 358 1.735149 13 O s
Vector 328 Occ=0.000000D+00 E= 3.485411D+00
MO Center= -2.3D+00, 8.5D-01, -8.8D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.949430 1 C s 126 -4.639597 5 C s
11 3.565916 1 C px 39 -3.526921 2 C s
68 3.033852 3 O s 40 2.847057 2 C px
271 2.507260 10 C s 156 2.343661 6 C px
7 1.846986 1 C px 35 -1.814703 2 C s
Vector 329 Occ=0.000000D+00 E= 3.502625D+00
MO Center= 2.6D-01, 5.8D-01, 1.3D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.185931 5 C s 242 -4.695607 9 C s
213 4.103238 8 C s 68 -3.042169 3 O s
272 2.517050 10 C px 227 -2.244663 8 C dxx
419 -2.098566 18 H s 301 -2.077153 11 C px
315 -1.954738 11 C dxy 439 -1.959289 20 H s
Vector 330 Occ=0.000000D+00 E= 3.506451D+00
MO Center= 3.6D-01, 7.1D-01, 1.6D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.447003 1 C s 155 3.340077 6 C s
39 -2.897655 2 C s 14 2.140540 1 C s
271 -1.904359 10 C s 128 -1.813082 5 C py
11 1.785232 1 C px 126 -1.712493 5 C s
156 -1.588277 6 C px 242 1.417421 9 C s
Vector 331 Occ=0.000000D+00 E= 3.538287D+00
MO Center= -6.1D-01, 4.2D-01, -1.2D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
273 3.274664 10 C py 358 2.795599 13 O s
127 -2.418719 5 C px 217 -2.139184 8 C s
300 2.037859 11 C s 155 -1.987180 6 C s
131 -1.930886 5 C px 160 1.755442 6 C px
213 1.686670 8 C s 159 1.636906 6 C s
Vector 332 Occ=0.000000D+00 E= 3.548629D+00
MO Center= 1.7D-01, 1.2D-01, 1.1D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.649206 7 C s 242 7.853310 9 C s
155 -7.400585 6 C s 213 -6.578465 8 C s
271 -4.924226 10 C s 304 4.891421 11 C s
300 4.500236 11 C s 272 -3.851595 10 C px
214 3.287951 8 C px 188 -3.237484 7 C s
Vector 333 Occ=0.000000D+00 E= 3.564999D+00
MO Center= -3.9D-01, 7.2D-01, 1.2D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 3.891830 10 C px 126 3.560721 5 C s
300 3.091761 11 C s 127 -3.000515 5 C px
217 2.990038 8 C s 101 -2.321065 4 O s
155 2.245954 6 C s 128 -2.191049 5 C py
242 -2.058942 9 C s 159 -1.763771 6 C s
Vector 334 Occ=0.000000D+00 E= 3.567016D+00
MO Center= 9.0D-01, 3.6D-01, 1.9D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.107929 4 O s 300 -3.969782 11 C s
127 3.586702 5 C px 184 -3.494321 7 C s
273 -3.509574 10 C py 14 3.272077 1 C s
272 -2.456699 10 C px 10 2.404389 1 C s
101 2.256445 4 O s 186 2.211415 7 C py
Vector 335 Occ=0.000000D+00 E= 3.586082D+00
MO Center= -3.6D-01, 4.8D-01, 2.4D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.881249 4 O s 68 -2.022415 3 O s
213 2.013157 8 C s 42 -1.656638 2 C pz
217 1.652756 8 C s 39 -1.622518 2 C s
273 1.535620 10 C py 300 1.519616 11 C s
379 -1.524482 14 H s 131 1.466123 5 C px
Vector 336 Occ=0.000000D+00 E= 3.591851D+00
MO Center= 1.0D+00, 7.1D-01, 2.2D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.677403 3 O s 97 -2.513901 4 O s
155 2.421705 6 C s 184 -2.309159 7 C s
242 -1.886735 9 C s 126 1.682267 5 C s
101 -1.648444 4 O s 272 1.590038 10 C px
301 -1.539071 11 C px 42 1.428493 2 C pz
Vector 337 Occ=0.000000D+00 E= 3.598563D+00
MO Center= -1.0D+00, 4.4D-01, 4.9D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 2.303684 8 C s 379 2.128604 14 H s
9 -1.788396 1 C pz 126 -1.772334 5 C s
271 -1.771521 10 C s 14 1.550920 1 C s
43 -1.471051 2 C s 244 -1.394280 9 C py
184 -1.370509 7 C s 273 1.364142 10 C py
Vector 338 Occ=0.000000D+00 E= 3.612183D+00
MO Center= -3.7D-01, 4.0D-01, 1.0D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 4.516289 11 C s 271 -3.631476 10 C s
273 2.797591 10 C py 126 -2.282191 5 C s
43 1.685530 2 C s 170 1.616474 6 C dxy
14 -1.588591 1 C s 302 1.580531 11 C py
450 1.508628 21 H s 128 -1.473949 5 C py
Vector 339 Occ=0.000000D+00 E= 3.619698D+00
MO Center= -6.7D-01, 1.5D-01, 3.4D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.949317 5 C s 300 -3.599846 11 C s
273 -3.164037 10 C py 184 2.488927 7 C s
379 -2.210949 14 H s 43 -2.152972 2 C s
409 -2.062768 17 H s 14 1.895333 1 C s
329 1.724064 12 O s 301 -1.685644 11 C px
Vector 340 Occ=0.000000D+00 E= 3.634183D+00
MO Center= -1.6D+00, 5.3D-01, -1.6D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -4.415568 5 C s 97 4.211852 4 O s
399 3.010465 16 H s 213 2.879797 8 C s
272 -2.800955 10 C px 184 -2.319051 7 C s
358 1.915546 13 O s 8 -1.762203 1 C py
9 1.682871 1 C pz 12 -1.689336 1 C py
Vector 341 Occ=0.000000D+00 E= 3.638476D+00
MO Center= 5.1D-01, 1.3D-01, 9.9D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 5.232797 9 C s 155 -4.754122 6 C s
300 -4.583972 11 C s 272 -3.732331 10 C px
273 -3.480589 10 C py 126 3.298806 5 C s
358 2.879001 13 O s 128 2.499579 5 C py
243 -2.323885 9 C px 302 -2.293274 11 C py
Vector 342 Occ=0.000000D+00 E= 3.649727D+00
MO Center= 4.6D-01, 4.0D-01, 1.2D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.560919 4 O s 126 3.466117 5 C s
358 -2.689341 13 O s 409 -2.469686 17 H s
151 2.424700 6 C s 155 -2.326275 6 C s
329 2.261305 12 O s 14 -2.229579 1 C s
419 2.000141 18 H s 172 1.939757 6 C dyy
Vector 343 Occ=0.000000D+00 E= 3.666797D+00
MO Center= -3.6D-01, 4.7D-01, 1.3D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 5.143599 8 C s 160 -3.562868 6 C px
126 3.325756 5 C s 213 3.133525 8 C s
170 -3.063626 6 C dxy 188 3.038867 7 C s
159 -3.015010 6 C s 184 -2.969182 7 C s
140 -2.355571 5 C dxx 190 2.360162 7 C py
Vector 344 Occ=0.000000D+00 E= 3.694774D+00
MO Center= 7.4D-01, 2.1D-01, 1.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 3.943143 10 C s 68 -2.635354 3 O s
155 -2.628114 6 C s 128 2.458611 5 C py
304 -1.996486 11 C s 217 -1.838639 8 C s
159 1.809134 6 C s 302 -1.632602 11 C py
244 1.595862 9 C py 184 1.563169 7 C s
Vector 345 Occ=0.000000D+00 E= 3.723850D+00
MO Center= 7.1D-01, -1.6D-01, 1.4D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -6.567382 7 C s 155 6.008890 6 C s
213 5.389345 8 C s 242 -4.089234 9 C s
273 3.871474 10 C py 126 -3.480536 5 C s
127 -3.357334 5 C px 217 3.149163 8 C s
271 3.070872 10 C s 244 -2.830052 9 C py
Vector 346 Occ=0.000000D+00 E= 3.728294D+00
MO Center= 7.3D-01, 5.2D-01, 2.2D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 10.710203 9 C s 126 10.530596 5 C s
184 10.330563 7 C s 213 -10.359436 8 C s
271 -9.194425 10 C s 155 -9.001719 6 C s
273 -6.762467 10 C py 127 5.008094 5 C px
186 -4.531860 7 C py 214 4.504208 8 C px
Vector 347 Occ=0.000000D+00 E= 3.766488D+00
MO Center= 7.4D-01, 9.7D-02, 1.6D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.719393 9 C s 271 -5.857240 10 C s
213 -3.614773 8 C s 272 -3.229404 10 C px
39 3.100819 2 C s 329 -2.728985 12 O s
300 2.637599 11 C s 199 2.543470 7 C dxy
358 2.351087 13 O s 409 -2.290825 17 H s
Vector 348 Occ=0.000000D+00 E= 3.777559D+00
MO Center= -2.4D-01, 6.5D-01, 2.6D-03, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.017560 2 C s 188 3.418747 7 C s
155 -2.945629 6 C s 217 2.518573 8 C s
160 -2.396493 6 C px 126 2.274735 5 C s
43 2.226408 2 C s 14 -2.169070 1 C s
157 2.160416 6 C py 127 2.082960 5 C px
Vector 349 Occ=0.000000D+00 E= 3.804521D+00
MO Center= 9.3D-01, 4.1D-01, 2.7D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.307192 4 O s 217 3.136877 8 C s
429 3.084223 19 H s 227 -2.952354 8 C dxx
242 2.809678 9 C s 439 -2.634270 20 H s
213 -2.445461 8 C s 300 -2.417082 11 C s
358 2.329031 13 O s 419 -2.321721 18 H s
Vector 350 Occ=0.000000D+00 E= 3.810207D+00
MO Center= -8.3D-01, 3.8D-01, 3.7D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.788463 6 C s 213 4.325087 8 C s
126 -4.174622 5 C s 97 3.187070 4 O s
242 -3.144953 9 C s 184 -2.891378 7 C s
14 -2.801462 1 C s 286 2.552705 10 C dxy
199 -2.498995 7 C dxy 304 2.503119 11 C s
Vector 351 Occ=0.000000D+00 E= 3.823365D+00
MO Center= -1.2D+00, 2.8D-02, -3.3D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 3.159899 8 C s 271 2.886776 10 C s
329 2.733823 12 O s 97 -2.530597 4 O s
300 -2.455314 11 C s 272 2.333776 10 C px
242 -2.294408 9 C s 155 2.238537 6 C s
14 2.147492 1 C s 302 2.053349 11 C py
Vector 352 Occ=0.000000D+00 E= 3.828867D+00
MO Center= 5.0D-01, 5.7D-01, 2.2D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 6.043757 5 C px 273 -5.265281 10 C py
271 -5.125239 10 C s 213 -4.825505 8 C s
242 4.132051 9 C s 300 -3.983762 11 C s
184 3.854288 7 C s 101 3.704931 4 O s
217 2.858018 8 C s 97 2.799181 4 O s
Vector 353 Occ=0.000000D+00 E= 3.845964D+00
MO Center= -1.4D-01, 4.7D-01, 5.6D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 12.461019 9 C s 184 12.261548 7 C s
213 -12.078006 8 C s 271 -12.068647 10 C s
155 -11.112790 6 C s 126 9.152140 5 C s
214 5.705364 8 C px 244 5.151764 9 C py
217 -4.688393 8 C s 127 4.453336 5 C px
Vector 354 Occ=0.000000D+00 E= 3.856529D+00
MO Center= 5.9D-01, 1.7D-01, 1.8D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
429 -4.886389 19 H s 227 4.456228 8 C dxx
199 -4.231765 7 C dxy 122 3.937566 5 C s
257 3.842810 9 C dxy 143 3.578495 5 C dyy
419 3.500609 18 H s 39 -3.176811 2 C s
286 3.117162 10 C dxy 439 3.017854 20 H s
Vector 355 Occ=0.000000D+00 E= 3.913154D+00
MO Center= -2.1D+00, 6.6D-01, -1.7D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.605511 5 C s 271 -5.807683 10 C s
97 -4.254909 4 O s 272 3.657095 10 C px
184 3.043270 7 C s 213 -2.964363 8 C s
155 -2.835122 6 C s 128 -2.453980 5 C py
358 -2.340343 13 O s 188 2.214894 7 C s
Vector 356 Occ=0.000000D+00 E= 3.940117D+00
MO Center= 2.3D-01, -1.5D-01, 2.2D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -15.128010 10 C s 126 13.772303 5 C s
155 -8.849811 6 C s 213 -8.738358 8 C s
184 8.350844 7 C s 242 7.849285 9 C s
273 -6.772177 10 C py 127 6.416476 5 C px
170 4.516938 6 C dxy 257 -4.401221 9 C dxy
Vector 357 Occ=0.000000D+00 E= 3.947810D+00
MO Center= -4.3D-01, -4.2D-01, 2.6D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.478699 5 C s 155 -6.928719 6 C s
271 -6.389460 10 C s 184 4.880134 7 C s
257 -3.771721 9 C dxy 213 -3.403804 8 C s
227 -2.863808 8 C dxx 242 2.743190 9 C s
429 2.689559 19 H s 43 -2.619884 2 C s
Vector 358 Occ=0.000000D+00 E= 3.967362D+00
MO Center= 2.4D+00, 1.1D+00, 3.3D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 3.963700 10 C s 126 -3.273654 5 C s
155 2.255141 6 C s 242 -2.104761 9 C s
184 -1.823880 7 C s 213 1.800908 8 C s
257 1.284576 9 C dxy 199 -1.037014 7 C dxy
214 -1.037614 8 C px 157 -1.022904 6 C py
Vector 359 Occ=0.000000D+00 E= 3.978744D+00
MO Center= -2.2D+00, 3.4D-01, 1.0D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.283536 5 C s 271 -3.137547 10 C s
97 -2.248528 4 O s 242 1.978378 9 C s
14 1.892890 1 C s 243 -1.593868 9 C px
184 1.503638 7 C s 155 -1.474642 6 C s
213 -1.343952 8 C s 302 1.208304 11 C py
Vector 360 Occ=0.000000D+00 E= 4.004186D+00
MO Center= 2.1D+00, 1.0D+00, 3.5D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 1.604586 9 C s 271 -1.364450 10 C s
126 1.067187 5 C s 315 1.026967 11 C dxy
272 -1.008057 10 C px 155 -0.881808 6 C s
184 0.831636 7 C s 301 0.748872 11 C px
285 0.734121 10 C dxx 362 0.726852 13 O s
Vector 361 Occ=0.000000D+00 E= 4.007718D+00
MO Center= 8.3D-02, -1.2D+00, -3.6D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.315815 9 C s 272 -4.371947 10 C px
155 -3.242749 6 C s 213 -3.229442 8 C s
271 -3.000344 10 C s 184 2.964975 7 C s
301 2.583543 11 C px 243 -2.435621 9 C px
329 -2.329954 12 O s 128 2.267937 5 C py
Vector 362 Occ=0.000000D+00 E= 4.018136D+00
MO Center= 7.3D-01, 9.9D-01, 3.4D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 1.269278 9 C s 272 -1.188752 10 C px
43 0.970570 2 C s 273 0.955700 10 C py
243 -0.945206 9 C px 128 0.939083 5 C py
450 0.819407 21 H s 271 -0.812165 10 C s
141 0.806715 5 C dxy 11 -0.800155 1 C px
Vector 363 Occ=0.000000D+00 E= 4.030229D+00
MO Center= -1.6D+00, 7.1D-01, -1.4D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.720910 5 C s 271 -3.438673 10 C s
14 -2.966055 1 C s 273 -2.219962 10 C py
184 1.986086 7 C s 155 -1.815729 6 C s
128 -1.778242 5 C py 11 1.729223 1 C px
242 1.727542 9 C s 213 -1.700337 8 C s
Vector 364 Occ=0.000000D+00 E= 4.043891D+00
MO Center= 1.7D+00, 8.6D-01, 2.9D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.119415 1 C s 43 -1.515705 2 C s
217 1.395749 8 C s 242 -1.166877 9 C s
131 1.069460 5 C px 160 -1.043215 6 C px
184 -1.029468 7 C s 213 0.981708 8 C s
155 0.890575 6 C s 159 -0.809620 6 C s
Vector 365 Occ=0.000000D+00 E= 4.052415D+00
MO Center= 4.0D-01, 1.9D-01, 1.6D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 4.422307 11 C s 273 4.384830 10 C py
126 -3.940752 5 C s 14 -3.600381 1 C s
128 3.395750 5 C py 43 3.263054 2 C s
170 -3.251556 6 C dxy 141 3.219470 5 C dxy
285 -2.560056 10 C dxx 127 -2.545397 5 C px
Vector 366 Occ=0.000000D+00 E= 4.095858D+00
MO Center= 9.3D-01, 1.5D-01, 1.6D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 9.390433 10 C s 242 -6.998440 9 C s
126 -6.914358 5 C s 213 6.408493 8 C s
227 -5.543415 8 C dxx 429 5.336998 19 H s
257 -3.533326 9 C dxy 439 -3.326472 20 H s
209 -3.308807 8 C s 259 2.903374 9 C dyy
Vector 367 Occ=0.000000D+00 E= 4.118810D+00
MO Center= -8.2D-01, 9.1D-01, 2.9D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.236426 7 C s 271 -4.838108 10 C s
419 4.139020 18 H s 14 3.740257 1 C s
213 -3.557989 8 C s 242 3.401368 9 C s
201 -3.261976 7 C dyy 97 -3.224985 4 O s
199 -3.184295 7 C dxy 180 -3.153445 7 C s
Vector 368 Occ=0.000000D+00 E= 4.125001D+00
MO Center= -2.8D+00, 6.9D-01, -1.8D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.889207 5 C s 242 -2.123585 9 C s
450 -2.131735 21 H s 272 2.117848 10 C px
419 -2.105751 18 H s 199 2.056358 7 C dxy
128 -1.998404 5 C py 273 -1.956283 10 C py
184 -1.713546 7 C s 97 1.661932 4 O s
Vector 369 Occ=0.000000D+00 E= 4.138275D+00
MO Center= -1.5D+00, 7.8D-01, -1.5D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -9.205983 10 C s 126 8.696409 5 C s
184 7.000687 7 C s 155 -6.289563 6 C s
213 -6.123361 8 C s 242 4.982284 9 C s
14 -2.888695 1 C s 188 2.810198 7 C s
127 2.784608 5 C px 419 2.678330 18 H s
Vector 370 Occ=0.000000D+00 E= 4.149939D+00
MO Center= 1.4D+00, 3.9D-01, 2.3D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.904720 7 C s 126 5.083211 5 C s
213 -4.639529 8 C s 257 -4.053335 9 C dxy
439 -3.672673 20 H s 180 -3.264138 7 C s
141 3.192319 5 C dxy 419 3.169866 18 H s
271 -3.056693 10 C s 286 -2.998261 10 C dxy
Vector 371 Occ=0.000000D+00 E= 4.155311D+00
MO Center= -2.4D+00, 4.7D-01, 1.6D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.280446 4 O s 242 -3.762696 9 C s
184 -3.133190 7 C s 155 2.381645 6 C s
419 -2.388624 18 H s 199 2.334486 7 C dxy
271 2.287982 10 C s 213 2.157605 8 C s
170 2.039431 6 C dxy 201 1.958291 7 C dyy
Vector 372 Occ=0.000000D+00 E= 4.172324D+00
MO Center= 1.7D+00, 8.0D-01, 3.3D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 5.275355 9 C s 409 5.025235 17 H s
213 -4.896532 8 C s 155 4.492811 6 C s
439 4.179368 20 H s 170 3.341181 6 C dxy
259 -3.274350 9 C dyy 209 3.100146 8 C s
127 -2.983791 5 C px 172 -2.920275 6 C dyy
Vector 373 Occ=0.000000D+00 E= 4.195232D+00
MO Center= 5.8D-01, 3.0D-01, 2.8D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 9.233302 6 C s 184 -7.946410 7 C s
213 6.876953 8 C s 242 -4.420613 9 C s
300 4.100839 11 C s 288 3.572665 10 C dyy
286 3.165304 10 C dxy 126 -2.932268 5 C s
214 -2.944637 8 C px 128 -2.801782 5 C py
Vector 374 Occ=0.000000D+00 E= 4.230123D+00
MO Center= 8.9D-01, 6.5D-01, 3.2D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 10.278123 6 C s 242 -9.504770 9 C s
184 -9.001995 7 C s 213 8.610853 8 C s
126 -6.582678 5 C s 151 -4.835429 6 C s
271 4.602520 10 C s 238 4.456586 9 C s
180 4.181043 7 C s 169 -3.711750 6 C dxx
Vector 375 Occ=0.000000D+00 E= 4.260437D+00
MO Center= 8.0D-02, -2.3D-01, 2.2D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 4.640397 8 C s 184 -3.963463 7 C s
217 -3.456675 8 C s 170 -3.402672 6 C dxy
199 -3.239713 7 C dxy 68 -2.966635 3 O s
159 2.780304 6 C s 271 -2.646704 10 C s
450 2.365383 21 H s 230 -2.192421 8 C dyy
Vector 376 Occ=0.000000D+00 E= 4.269904D+00
MO Center= 1.7D+00, 9.4D-01, 3.3D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.222905 5 C s 244 2.980940 9 C py
213 -2.920568 8 C s 184 -2.454693 7 C s
257 -2.427522 9 C dxy 215 2.199310 8 C py
273 -2.157794 10 C py 155 -2.023111 6 C s
156 2.032619 6 C px 170 -1.924647 6 C dxy
Vector 377 Occ=0.000000D+00 E= 4.274577D+00
MO Center= -1.9D+00, 4.3D-02, 2.4D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 2.824762 10 C s 242 -2.401993 9 C s
39 2.021363 2 C s 409 1.945976 17 H s
10 -1.751654 1 C s 302 1.720729 11 C py
272 1.710633 10 C px 68 -1.696466 3 O s
329 1.675884 12 O s 217 -1.578306 8 C s
Vector 378 Occ=0.000000D+00 E= 4.301878D+00
MO Center= 1.2D+00, 3.5D-01, 2.7D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 4.294726 10 C s 156 3.987050 6 C px
126 -3.618489 5 C s 185 3.526455 7 C px
155 3.283351 6 C s 217 2.827308 8 C s
184 -2.720393 7 C s 128 2.688095 5 C py
122 2.630661 5 C s 329 -2.517801 12 O s
Vector 379 Occ=0.000000D+00 E= 4.339812D+00
MO Center= 1.5D+00, 6.3D-01, 3.0D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 4.888760 8 C py 126 4.269031 5 C s
185 -4.014779 7 C px 243 3.929110 9 C px
300 -3.941968 11 C s 140 3.892804 5 C dxx
159 3.661111 6 C s 288 -3.611466 10 C dyy
217 -3.489085 8 C s 304 -3.485872 11 C s
Vector 380 Occ=0.000000D+00 E= 4.404474D+00
MO Center= 6.4D-01, 1.4D-02, 3.4D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 5.711814 5 C py 156 4.955551 6 C px
215 -4.793094 8 C py 185 4.653574 7 C px
213 4.529745 8 C s 242 -4.136004 9 C s
244 -3.894415 9 C py 272 -3.867062 10 C px
273 3.790357 10 C py 243 -3.404814 9 C px
Vector 381 Occ=0.000000D+00 E= 4.411102D+00
MO Center= -2.6D-01, -4.7D-01, 3.5D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 4.653855 10 C px 128 -3.626575 5 C py
185 -3.376220 7 C px 243 3.214150 9 C px
215 3.183543 8 C py 156 -3.080511 6 C px
409 -2.546216 17 H s 180 -2.227356 7 C s
126 -2.027107 5 C s 140 -2.033231 5 C dxx
Vector 382 Occ=0.000000D+00 E= 4.444716D+00
MO Center= 1.4D+00, 3.9D-01, 3.0D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.161246 5 C s 217 -6.000484 8 C s
128 -5.941319 5 C py 429 -5.967068 19 H s
272 5.571078 10 C px 227 5.410680 8 C dxx
439 4.474158 20 H s 159 4.386955 6 C s
257 3.782515 9 C dxy 243 3.431115 9 C px
Vector 383 Occ=0.000000D+00 E= 4.576715D+00
MO Center= 1.2D+00, -3.0D-01, 1.6D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
439 4.948516 20 H s 170 4.788955 6 C dxy
199 3.938588 7 C dxy 300 3.549388 11 C s
184 3.196244 7 C s 259 -2.989380 9 C dyy
419 -2.956923 18 H s 409 2.656660 17 H s
217 -2.629904 8 C s 242 -2.336837 9 C s
Vector 384 Occ=0.000000D+00 E= 4.628747D+00
MO Center= 1.4D+00, 4.9D-01, 3.0D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.815895 5 C s 271 -10.044404 10 C s
242 8.376399 9 C s 213 -7.654517 8 C s
143 -7.504633 5 C dyy 286 -7.191880 10 C dxy
155 -6.948977 6 C s 151 6.598742 6 C s
209 6.334626 8 C s 122 -6.113388 5 C s
Vector 385 Occ=0.000000D+00 E= 4.689852D+00
MO Center= -3.0D+00, 7.6D-01, -1.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.567127 1 C s 43 -4.719967 2 C s
39 2.065708 2 C s 6 1.867611 1 C s
44 1.717523 2 C px 36 1.622629 2 C px
10 -1.581551 1 C s 7 1.542647 1 C px
24 1.461288 1 C dxx 53 -1.433616 2 C dxx
Vector 386 Occ=0.000000D+00 E= 4.729747D+00
MO Center= 2.3D+00, 8.2D-01, 3.1D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -4.495326 10 C s 184 4.356255 7 C s
242 3.880036 9 C s 155 -2.902012 6 C s
286 -2.883046 10 C dxy 217 2.614961 8 C s
131 2.514075 5 C px 126 2.484377 5 C s
429 -2.423768 19 H s 300 -2.064828 11 C s
Vector 387 Occ=0.000000D+00 E= 4.787994D+00
MO Center= 1.2D+00, 7.2D-01, 3.6D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.445694 6 C s 242 -3.558522 9 C s
170 -3.214320 6 C dxy 409 -3.095688 17 H s
257 2.602705 9 C dxy 272 2.033372 10 C px
127 -1.950190 5 C px 439 1.950946 20 H s
126 1.762579 5 C s 160 -1.738080 6 C px
Vector 388 Occ=0.000000D+00 E= 4.997042D+00
MO Center= 1.4D+00, 1.6D-01, 2.4D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.219492 5 C s 101 -1.916851 4 O s
271 1.903489 10 C s 14 -1.874458 1 C s
122 -1.729763 5 C s 304 1.724009 11 C s
300 1.698756 11 C s 429 1.664350 19 H s
239 -1.651125 9 C px 277 1.644328 10 C py
Vector 389 Occ=0.000000D+00 E= 5.045992D+00
MO Center= -3.2D+00, 4.9D-01, -1.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 1.155101 5 C py 272 -0.960588 10 C px
8 -0.955425 1 C py 271 0.951586 10 C s
9 -0.861837 1 C pz 393 -0.857219 15 H py
389 -0.836644 15 H s 384 -0.751010 14 H pz
155 -0.730033 6 C s 390 0.682809 15 H s
Vector 390 Occ=0.000000D+00 E= 5.079290D+00
MO Center= -9.0D-01, -2.1D+00, 1.1D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
357 1.427798 13 O pz 353 -1.146930 13 O pz
361 -1.054926 13 O pz 217 1.032101 8 C s
126 -0.813316 5 C s 188 0.733394 7 C s
14 -0.698732 1 C s 304 -0.667458 11 C s
365 0.640551 13 O pz 273 0.604118 10 C py
Vector 391 Occ=0.000000D+00 E= 5.107651D+00
MO Center= -3.7D-01, 5.4D-01, -1.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.747879 2 C s 14 -1.567261 1 C s
286 -1.270609 10 C dxy 124 1.056787 5 C py
126 1.055245 5 C s 182 1.025493 7 C py
184 0.978147 7 C s 180 -0.915486 7 C s
228 -0.894645 8 C dxy 268 -0.889346 10 C px
Vector 392 Occ=0.000000D+00 E= 5.117753D+00
MO Center= -1.2D+00, 1.0D+00, -3.5D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.948914 1 C s 43 -1.942578 2 C s
126 -1.465089 5 C s 188 -1.265785 7 C s
131 -1.246269 5 C px 160 1.049182 6 C px
44 0.996328 2 C px 124 0.998003 5 C py
39 0.978364 2 C s 153 0.866726 6 C py
Vector 393 Occ=0.000000D+00 E= 5.121611D+00
MO Center= 2.7D-01, -1.6D+00, -3.4D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.543388 5 C s 217 1.539264 8 C s
304 -1.438161 11 C s 188 1.386683 7 C s
248 -1.271246 9 C py 160 -1.235415 6 C px
14 1.209109 1 C s 328 -1.194360 12 O pz
131 1.175142 5 C px 324 0.959980 12 O pz
Vector 394 Occ=0.000000D+00 E= 5.132351D+00
MO Center= 1.8D+00, 3.5D-01, 2.0D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 1.899916 6 C px 300 1.606655 11 C s
248 1.585399 9 C py 217 -1.572235 8 C s
188 -1.545674 7 C s 151 -1.476284 6 C s
155 1.401782 6 C s 180 1.357804 7 C s
304 1.327989 11 C s 126 -1.315864 5 C s
Vector 395 Occ=0.000000D+00 E= 5.143478D+00
MO Center= -1.0D+00, 1.2D+00, -5.8D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.038724 4 O s 127 0.990720 5 C px
156 -0.903759 6 C px 209 -0.905050 8 C s
66 0.875707 3 O py 67 0.876066 3 O pz
184 0.879409 7 C s 155 -0.872585 6 C s
101 0.847456 4 O s 141 -0.823009 5 C dxy
Vector 396 Occ=0.000000D+00 E= 5.242350D+00
MO Center= 1.3D+00, 8.0D-01, 3.6D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 4.692471 8 C dxx 201 -4.001179 7 C dyy
257 3.696363 9 C dxy 429 -3.549429 19 H s
419 3.491932 18 H s 273 3.248655 10 C py
180 -2.805719 7 C s 209 2.784566 8 C s
170 -2.691260 6 C dxy 199 -2.515893 7 C dxy
Vector 397 Occ=0.000000D+00 E= 5.256407D+00
MO Center= 5.9D-01, 6.2D-01, 3.4D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 4.001319 5 C py 272 -3.889173 10 C px
199 3.368435 7 C dxy 155 -3.175208 6 C s
227 -3.123145 8 C dxx 170 2.611117 6 C dxy
429 2.586832 19 H s 101 2.499152 4 O s
188 2.279717 7 C s 259 2.286318 9 C dyy
Vector 398 Occ=0.000000D+00 E= 5.339788D+00
MO Center= -4.1D-01, 8.3D-01, -4.5D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.438878 1 C s 217 3.078800 8 C s
43 -2.772996 2 C s 101 2.763484 4 O s
40 -2.376377 2 C px 159 -2.260054 6 C s
44 1.971448 2 C px 39 -1.945706 2 C s
141 1.809844 5 C dxy 228 1.661297 8 C dxy
Vector 399 Occ=0.000000D+00 E= 5.370783D+00
MO Center= -2.1D-01, 4.9D-01, -2.9D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 -3.413605 5 C py 14 3.381796 1 C s
43 -2.786982 2 C s 272 2.747410 10 C px
155 2.170780 6 C s 44 1.862660 2 C px
141 -1.771036 5 C dxy 157 -1.718459 6 C py
271 -1.711379 10 C s 228 -1.682080 8 C dxy
Vector 400 Occ=0.000000D+00 E= 5.431638D+00
MO Center= 8.3D-01, -1.7D+00, -1.8D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 3.607373 10 C dxy 273 -2.838471 10 C py
141 -2.692073 5 C dxy 124 -2.145643 5 C py
302 -1.880028 11 C py 358 -1.779757 13 O s
288 -1.670907 10 C dyy 127 1.548374 5 C px
301 -1.533800 11 C px 128 -1.489343 5 C py
Vector 401 Occ=0.000000D+00 E= 5.641081D+00
MO Center= -1.3D+00, 5.3D-01, 1.7D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
273 3.398536 10 C py 271 3.037680 10 C s
217 2.561600 8 C s 140 -2.489930 5 C dxx
127 -2.382087 5 C px 170 -2.370635 6 C dxy
300 2.278264 11 C s 128 2.251041 5 C py
39 2.220704 2 C s 43 -1.942193 2 C s
Vector 402 Occ=0.000000D+00 E= 5.774503D+00
MO Center= -6.5D-01, -2.0D+00, 1.3D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 3.561084 10 C s 126 -2.990688 5 C s
272 -2.346296 10 C px 285 -2.290370 10 C dxx
300 -1.905097 11 C s 362 1.843798 13 O s
329 -1.739765 12 O s 128 1.716727 5 C py
302 -1.664530 11 C py 143 1.637402 5 C dyy
Vector 403 Occ=0.000000D+00 E= 5.953736D+00
MO Center= -9.8D-01, 3.9D-01, 2.8D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.671852 6 C s 271 4.486627 10 C s
127 -4.184353 5 C px 242 -3.766970 9 C s
184 -3.069133 7 C s 126 -2.939450 5 C s
272 2.873707 10 C px 273 2.380098 10 C py
170 -2.244115 6 C dxy 213 2.062250 8 C s
Vector 404 Occ=0.000000D+00 E= 6.133307D+00
MO Center= -3.0D-01, -2.1D+00, 1.6D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 3.463732 10 C dxy 155 2.615924 6 C s
242 -2.032347 9 C s 257 1.937298 9 C dxy
143 1.876110 5 C dyy 298 -1.742392 11 C py
128 -1.639998 5 C py 126 -1.586017 5 C s
184 -1.576014 7 C s 272 1.497710 10 C px
Vector 405 Occ=0.000000D+00 E= 6.327696D+00
MO Center= -1.6D+00, 1.5D+00, -8.5D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 2.324909 2 C s 155 -2.314087 6 C s
39 -1.982446 2 C s 38 -1.954419 2 C pz
37 1.887631 2 C py 67 -1.559794 3 O pz
66 1.549235 3 O py 126 1.485400 5 C s
184 1.416434 7 C s 57 -1.394980 2 C dyz
Vector 406 Occ=0.000000D+00 E= 6.469972D+00
MO Center= 4.7D-01, -2.6D+00, -2.4D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 2.712338 9 C s 315 2.486803 11 C dxy
297 -2.184819 11 C px 285 1.921985 10 C dxx
298 1.845353 11 C py 317 -1.829399 11 C dyy
238 -1.603552 9 C s 296 -1.604083 11 C s
327 1.574171 12 O py 213 -1.486446 8 C s
Vector 407 Occ=0.000000D+00 E= 6.823619D+00
MO Center= 6.1D-01, -2.7D+00, -3.6D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 -1.280977 12 O dxz 126 1.255315 5 C s
341 -1.006779 12 O dyz 368 -0.777021 13 O dxz
272 0.725498 10 C px 273 -0.708087 10 C py
345 0.640718 12 O dxz 155 -0.558661 6 C s
347 0.511897 12 O dyz 301 -0.435971 11 C px
Vector 408 Occ=0.000000D+00 E= 6.836864D+00
MO Center= -1.5D+00, 1.6D+00, -1.0D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 -1.336158 6 C px 77 1.303107 3 O dxy
78 1.134551 3 O dxz 97 1.052237 4 O s
128 -0.951010 5 C py 184 0.793783 7 C s
83 -0.692781 3 O dxy 185 -0.661081 7 C px
143 -0.635743 5 C dyy 84 -0.607684 3 O dxz
Vector 409 Occ=0.000000D+00 E= 6.901681D+00
MO Center= -1.5D+00, 1.7D+00, -1.1D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 1.409345 5 C px 101 1.286011 4 O s
97 1.187682 4 O s 155 -1.090925 6 C s
273 -1.040607 10 C py 39 -1.002527 2 C s
80 0.915667 3 O dyz 184 0.894348 7 C s
271 -0.892146 10 C s 76 -0.834227 3 O dxx
Vector 410 Occ=0.000000D+00 E= 6.915023D+00
MO Center= -5.5D-01, -2.3D+00, 1.0D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
370 1.535544 13 O dyz 217 1.264120 8 C s
272 -1.221685 10 C px 97 1.151828 4 O s
128 1.139328 5 C py 155 -1.130981 6 C s
242 0.970208 9 C s 376 -0.937750 13 O dyz
160 -0.759481 6 C px 159 -0.678558 6 C s
Vector 411 Occ=0.000000D+00 E= 6.947862D+00
MO Center= 8.8D-01, -2.7D+00, -4.6D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.523098 5 C s 301 -1.285578 11 C px
273 -1.242378 10 C py 358 -1.209598 13 O s
338 1.101708 12 O dxy 315 1.060020 11 C dxy
127 1.011631 5 C px 329 0.997689 12 O s
362 -0.946339 13 O s 271 -0.841405 10 C s
Vector 412 Occ=0.000000D+00 E= 7.019161D+00
MO Center= -1.3D+00, 6.2D-01, -4.6D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 1.778295 5 C py 155 -1.489029 6 C s
272 -1.389199 10 C px 271 1.312285 10 C s
141 -1.013071 5 C dxy 242 0.932697 9 C s
170 -0.835820 6 C dxy 107 0.807138 4 O dxz
273 0.770803 10 C py 79 0.652334 3 O dyy
Vector 413 Occ=0.000000D+00 E= 7.027218D+00
MO Center= -6.6D-01, -1.7D+00, -1.1D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 1.344606 13 O dxz 155 1.119097 6 C s
374 -0.956969 13 O dxz 170 0.833338 6 C dxy
271 -0.802836 10 C s 128 -0.757901 5 C py
43 0.656992 2 C s 286 -0.621269 10 C dxy
339 -0.608502 12 O dxz 316 -0.549702 11 C dxz
Vector 414 Occ=0.000000D+00 E= 7.070782D+00
MO Center= -1.2D+00, 4.9D-01, 7.0D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.788677 4 O s 217 1.490050 8 C s
109 1.319271 4 O dyz 155 -1.311692 6 C s
122 -1.145179 5 C s 126 1.122844 5 C s
115 -0.997403 4 O dyz 140 -0.999053 5 C dxx
160 -0.856077 6 C px 159 -0.849616 6 C s
Vector 415 Occ=0.000000D+00 E= 7.122389D+00
MO Center= -5.4D-02, -1.5D+00, -2.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 1.061201 11 C dxy 341 -0.873182 12 O dyz
126 0.860341 5 C s 286 0.776540 10 C dxy
347 0.701871 12 O dyz 339 0.663529 12 O dxz
170 -0.641492 6 C dxy 43 -0.610842 2 C s
128 -0.565262 5 C py 345 -0.534366 12 O dxz
Vector 416 Occ=0.000000D+00 E= 7.132297D+00
MO Center= -5.8D-01, -6.7D-01, -2.5D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 1.211788 10 C dxy 170 -1.049382 6 C dxy
257 0.862494 9 C dxy 341 0.816700 12 O dyz
143 0.758491 5 C dyy 199 -0.684741 7 C dxy
107 0.654035 4 O dxz 409 -0.630206 17 H s
347 -0.612603 12 O dyz 140 -0.580372 5 C dxx
Vector 417 Occ=0.000000D+00 E= 7.197827D+00
MO Center= -1.1D+00, 6.2D-02, 1.5D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 -1.258723 5 C dxy 286 -1.232718 10 C dxy
107 1.144384 4 O dxz 106 1.012752 4 O dxy
113 -0.985451 4 O dxz 257 -0.944468 9 C dxy
97 -0.923385 4 O s 112 -0.897179 4 O dxy
315 -0.817814 11 C dxy 155 -0.807886 6 C s
Vector 418 Occ=0.000000D+00 E= 7.281093D+00
MO Center= -4.1D-01, -2.0D+00, -1.0D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 4.618266 13 O s 329 -3.025418 12 O s
301 2.997464 11 C px 272 -2.154147 10 C px
126 -2.109041 5 C s 333 -1.559022 12 O s
68 1.524557 3 O s 302 -1.486774 11 C py
362 1.416907 13 O s 242 1.401616 9 C s
Vector 419 Occ=0.000000D+00 E= 7.295791D+00
MO Center= -1.4D+00, 1.0D+00, -7.7D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.436611 3 O s 39 2.019588 2 C s
42 1.960755 2 C pz 101 -1.932091 4 O s
41 -1.874529 2 C py 56 -1.454141 2 C dyy
58 -1.352735 2 C dzz 300 1.308088 11 C s
69 -1.239232 3 O px 71 1.195852 3 O pz
Vector 420 Occ=0.000000D+00 E= 7.330399D+00
MO Center= 1.4D-01, -1.6D+00, -4.8D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.619738 3 O s 329 2.365261 12 O s
317 -2.188616 11 C dyy 286 1.963101 10 C dxy
97 1.775125 4 O s 242 1.637820 9 C s
271 -1.404955 10 C s 155 -1.303593 6 C s
330 -1.276963 12 O px 257 1.229544 9 C dxy
Vector 421 Occ=0.000000D+00 E= 7.367319D+00
MO Center= -7.4D-01, -8.5D-02, -5.7D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.039787 3 O s 97 2.759295 4 O s
53 -1.928865 2 C dxx 10 -1.686195 1 C s
358 1.636882 13 O s 39 1.322088 2 C s
35 -1.307567 2 C s 86 -1.151235 3 O dyz
71 1.132291 3 O pz 70 -1.110100 3 O py
Vector 422 Occ=0.000000D+00 E= 7.391456D+00
MO Center= -9.2D-02, -2.0D+00, -2.2D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 4.416148 13 O s 329 3.874825 12 O s
314 -2.554037 11 C dxx 126 2.416246 5 C s
68 -2.028269 3 O s 242 2.007015 9 C s
296 -1.921354 11 C s 317 -1.776217 11 C dyy
331 1.733031 12 O py 273 -1.685434 10 C py
Vector 423 Occ=0.000000D+00 E= 7.468953D+00
MO Center= -1.0D+00, -5.4D-01, 1.6D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.070899 5 C s 14 -2.012981 1 C s
97 1.946689 4 O s 271 -1.870583 10 C s
155 -1.727621 6 C s 329 1.692621 12 O s
43 1.650682 2 C s 213 -1.567922 8 C s
304 1.518162 11 C s 314 -1.357693 11 C dxx
Vector 424 Occ=0.000000D+00 E= 7.494563D+00
MO Center= -9.3D-01, -9.3D-01, 1.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 2.122266 12 O s 217 2.005940 8 C s
300 1.818721 11 C s 159 -1.786262 6 C s
141 1.767528 5 C dxy 43 -1.729005 2 C s
126 1.601024 5 C s 14 1.590581 1 C s
314 -1.443094 11 C dxx 304 1.432510 11 C s
Vector 425 Occ=0.000000D+00 E= 7.581816D+00
MO Center= -1.0D+00, -5.8D-01, 2.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.953202 4 O s 155 -2.544822 6 C s
127 2.470635 5 C px 98 2.330977 4 O px
122 -1.985195 5 C s 242 1.592433 9 C s
271 -1.560943 10 C s 272 -1.430046 10 C px
140 -1.289568 5 C dxx 143 -1.255772 5 C dyy
Vector 426 Occ=0.000000D+00 E= 7.651997D+00
MO Center= -9.0D-01, -1.2D+00, 2.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
273 -2.386267 10 C py 97 2.250083 4 O s
127 2.071060 5 C px 358 2.016472 13 O s
98 1.870655 4 O px 449 -1.875723 21 H s
126 1.748929 5 C s 140 -1.718122 5 C dxx
122 -1.595635 5 C s 373 -1.430717 13 O dxy
Vector 427 Occ=0.000000D+00 E= 8.613476D+00
MO Center= 1.8D+00, 7.1D-01, 3.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 3.547866 8 C s 126 3.452267 5 C s
180 3.326722 7 C s 238 3.066237 9 C s
151 3.038638 6 C s 14 2.796836 1 C s
184 2.592366 7 C s 43 -2.478161 2 C s
267 2.476028 10 C s 242 2.093216 9 C s
Vector 428 Occ=0.000000D+00 E= 8.742730D+00
MO Center= 1.5D+00, 4.5D-01, 2.9D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 -3.754205 9 C s 151 3.695743 6 C s
267 -3.588121 10 C s 180 3.036844 7 C s
271 -2.690854 10 C s 184 2.628269 7 C s
155 2.460322 6 C s 242 -2.264896 9 C s
284 1.684868 10 C dzz 255 1.656486 9 C dzz
Vector 429 Occ=0.000000D+00 E= 8.752127D+00
MO Center= 1.2D+00, 5.1D-01, 3.1D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.104639 5 C s 122 3.652845 5 C s
209 -3.525726 8 C s 213 -3.091465 8 C s
267 2.983534 10 C s 151 2.462712 6 C s
140 -2.433338 5 C dxx 134 -2.037058 5 C dxx
139 -2.044519 5 C dzz 137 -2.007968 5 C dyy
Vector 430 Occ=0.000000D+00 E= 8.823883D+00
MO Center= -3.1D+00, 8.4D-01, -2.1D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.131646 1 C s 6 5.982039 1 C s
39 4.121612 2 C s 14 3.521805 1 C s
43 -3.336891 2 C s 18 -2.830117 1 C dxx
21 -2.828438 1 C dyy 23 -2.826705 1 C dzz
35 2.685823 2 C s 27 -2.190596 1 C dyy
Vector 431 Occ=0.000000D+00 E= 8.898192D+00
MO Center= -1.4D+00, 9.0D-02, -2.8D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.067202 2 C s 10 -4.775432 1 C s
300 -4.064627 11 C s 35 3.968806 2 C s
296 -3.200646 11 C s 50 -2.286554 2 C dyy
52 -2.289222 2 C dzz 56 -2.281550 2 C dyy
58 -2.287983 2 C dzz 47 -2.231725 2 C dxx
Vector 432 Occ=0.000000D+00 E= 8.905631D+00
MO Center= -4.3D-01, -9.4D-01, -1.7D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 6.743475 11 C s 39 5.624105 2 C s
296 4.526131 11 C s 10 -3.393804 1 C s
304 2.663253 11 C s 35 2.569883 2 C s
308 -2.454872 11 C dxx 311 -2.457628 11 C dyy
313 -2.446914 11 C dzz 314 -2.437685 11 C dxx
Vector 433 Occ=0.000000D+00 E= 8.977204D+00
MO Center= 1.5D+00, 6.9D-01, 3.4D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.815503 7 C s 271 5.360005 10 C s
155 -4.570683 6 C s 242 -4.180944 9 C s
188 -3.531635 7 C s 304 3.468980 11 C s
180 3.340083 7 C s 151 -2.709552 6 C s
267 2.680612 10 C s 300 -2.610895 11 C s
Vector 434 Occ=0.000000D+00 E= 8.994684D+00
MO Center= 1.6D+00, 4.9D-01, 2.9D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.121090 5 C s 213 5.627636 8 C s
155 -4.427838 6 C s 217 -4.331762 8 C s
159 3.651459 6 C s 242 -3.369706 9 C s
209 3.268897 8 C s 271 -2.657555 10 C s
122 2.526493 5 C s 140 -2.362517 5 C dxx
Vector 435 Occ=0.000000D+00 E= 9.105419D+00
MO Center= 1.5D+00, 3.7D-01, 2.8D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.139479 5 C s 271 -8.149521 10 C s
242 7.001598 9 C s 155 -6.592568 6 C s
213 -6.261027 8 C s 184 6.010379 7 C s
300 2.930460 11 C s 238 2.345540 9 C s
209 -2.152593 8 C s 217 2.085163 8 C s
Vector 436 Occ=0.000000D+00 E= 1.773394D+01
MO Center= -1.2D-01, -2.4D+00, -1.6D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
354 5.824432 13 O s 325 4.990428 12 O s
358 4.321936 13 O s 329 3.923109 12 O s
217 2.909362 8 C s 366 -2.473145 13 O dxx
369 -2.475540 13 O dyy 371 -2.484764 13 O dzz
337 -2.111405 12 O dxx 340 -2.116337 12 O dyy
Vector 437 Occ=0.000000D+00 E= 1.785584D+01
MO Center= -1.5D+00, 1.6D+00, -1.0D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 7.185354 3 O s 68 6.778963 3 O s
76 -3.143246 3 O dxx 79 -3.148165 3 O dyy
81 -3.148520 3 O dzz 217 -2.729660 8 C s
82 -2.694326 3 O dxx 85 -2.648010 3 O dyy
87 -2.645217 3 O dzz 72 -2.424161 3 O s
Vector 438 Occ=0.000000D+00 E= 1.798290D+01
MO Center= 9.6D-02, -2.3D+00, -2.0D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 6.091975 12 O s 325 5.409406 12 O s
358 -4.885804 13 O s 354 -4.357924 13 O s
126 2.870987 5 C s 337 -2.418438 12 O dxx
340 -2.426806 12 O dyy 342 -2.423346 12 O dzz
97 2.402368 4 O s 93 2.215442 4 O s
Vector 439 Occ=0.000000D+00 E= 1.801769D+01
MO Center= -1.1D+00, 6.6D-02, 3.2D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.551660 4 O s 93 6.743308 4 O s
108 -3.080953 4 O dyy 105 -3.058340 4 O dxx
110 -3.072397 4 O dzz 111 -2.885517 4 O dxx
116 -2.795422 4 O dzz 114 -2.779921 4 O dyy
127 2.376636 5 C px 68 -2.338953 3 O s
Vector 440 Occ=0.000000D+00 E= 3.482789D+01
MO Center= 1.8D+00, 6.3D-01, 3.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.069976 5 C s 242 3.275372 9 C s
14 3.241146 1 C s 209 3.228776 8 C s
184 3.163533 7 C s 151 2.860934 6 C s
238 2.711657 9 C s 180 2.691862 7 C s
43 -2.547898 2 C s 205 -2.155389 8 C s
Vector 441 Occ=0.000000D+00 E= 3.535153D+01
MO Center= -3.1D+00, 8.1D-01, -1.6D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.639711 1 C s 6 5.630853 1 C s
14 4.426928 1 C s 43 -4.207428 2 C s
2 -4.152309 1 C s 39 3.959392 2 C s
18 -2.541827 1 C dxx 21 -2.530600 1 C dyy
23 -2.529026 1 C dzz 24 -2.485343 1 C dxx
Vector 442 Occ=0.000000D+00 E= 3.582744D+01
MO Center= 1.5D+00, 8.6D-02, 2.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 7.044979 11 C s 184 -5.764029 7 C s
242 4.304924 9 C s 271 -4.258484 10 C s
180 -3.979319 7 C s 176 3.105537 7 C s
296 2.828326 11 C s 292 -2.716670 11 C s
43 2.692797 2 C s 14 -2.547971 1 C s
Vector 443 Occ=0.000000D+00 E= 3.588766D+01
MO Center= -2.0D+00, 1.0D+00, -3.1D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.622439 2 C s 10 -5.916631 1 C s
35 4.234223 2 C s 31 -4.174533 2 C s
53 -3.371107 2 C dxx 56 -3.307702 2 C dyy
58 -3.245667 2 C dzz 50 -2.565708 2 C dyy
52 -2.569465 2 C dzz 47 -2.532141 2 C dxx
Vector 444 Occ=0.000000D+00 E= 3.596685D+01
MO Center= 1.7D+00, 9.7D-01, 3.8D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.150770 6 C s 213 -5.363167 8 C s
217 4.755742 8 C s 242 4.533936 9 C s
151 3.607322 6 C s 209 -3.252800 8 C s
147 -3.133507 6 C s 160 -2.791459 6 C px
172 -2.724068 6 C dyy 205 2.678824 8 C s
Vector 445 Occ=0.000000D+00 E= 3.614817D+01
MO Center= 1.3D+00, -4.7D-01, 1.1D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.756006 8 C s 304 -5.352369 11 C s
188 4.827573 7 C s 184 -4.104434 7 C s
267 -3.975557 10 C s 271 -3.910701 10 C s
300 -3.691496 11 C s 296 -3.536253 11 C s
209 3.166161 8 C s 159 3.032518 6 C s
Vector 446 Occ=0.000000D+00 E= 3.630607D+01
MO Center= 1.2D+00, -4.9D-01, 1.2D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 5.016460 10 C s 300 -4.670113 11 C s
238 4.514821 9 C s 126 -4.161759 5 C s
151 -3.416088 6 C s 234 -2.796726 9 C s
285 -2.381748 10 C dxx 127 -2.300049 5 C px
292 2.292759 11 C s 217 2.254407 8 C s
Vector 447 Occ=0.000000D+00 E= 3.639525D+01
MO Center= 7.2D-01, 2.6D-01, 2.7D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.888091 5 C s 122 3.716003 5 C s
242 -3.266029 9 C s 267 3.188110 10 C s
118 -3.089686 5 C s 180 -3.101991 7 C s
140 -3.000877 5 C dxx 217 -2.787395 8 C s
184 -2.603785 7 C s 300 -2.586112 11 C s
Vector 448 Occ=0.000000D+00 E= 3.686538D+01
MO Center= 9.4D-01, 4.0D-01, 3.0D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.999308 5 C s 271 -5.749680 10 C s
155 -4.445857 6 C s 122 4.083578 5 C s
242 3.935252 9 C s 300 3.635560 11 C s
118 -3.062851 5 C s 151 -2.978332 6 C s
209 -2.979269 8 C s 238 2.964628 9 C s
Vector 449 Occ=0.000000D+00 E= 6.723106D+01
MO Center= 1.2D-01, -2.4D+00, -2.9D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 4.691325 12 O s 325 3.919838 12 O s
354 3.374113 13 O s 358 3.268797 13 O s
321 -3.192940 12 O s 217 2.868992 8 C s
350 -2.694989 13 O s 159 -2.089704 6 C s
320 1.998466 12 O s 343 -1.829072 12 O dxx
Vector 450 Occ=0.000000D+00 E= 6.768178D+01
MO Center= -1.5D+00, 1.5D+00, -1.1D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.226715 3 O s 64 4.979496 3 O s
60 -4.199419 3 O s 217 -2.690083 8 C s
59 2.612030 3 O s 82 -2.518144 3 O dxx
85 -2.481927 3 O dyy 87 -2.481846 3 O dzz
72 -2.457414 3 O s 76 -2.286666 3 O dxx
Vector 451 Occ=0.000000D+00 E= 6.811150D+01
MO Center= -4.8D-02, -2.6D+00, -1.4D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 -6.056089 13 O s 329 5.912614 12 O s
354 -3.813818 13 O s 325 3.329905 12 O s
350 3.286242 13 O s 321 -2.912724 12 O s
126 2.718123 5 C s 272 2.308951 10 C px
377 2.064638 13 O dzz 349 -2.032985 13 O s
Vector 452 Occ=0.000000D+00 E= 6.898091D+01
MO Center= -1.2D+00, 3.4D-01, 4.7D-01, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.802336 4 O s 93 5.084056 4 O s
89 -4.476684 4 O s 127 3.170637 5 C px
217 -3.145600 8 C s 111 -3.052201 4 O dxx
116 -2.950710 4 O dzz 114 -2.921693 4 O dyy
88 2.742735 4 O s 108 -2.496296 4 O dyy
center of mass
--------------
x = 0.03166594 y = -0.04860347 z = -0.00617071
moments of inertia (a.u.)
------------------
1823.552209421407 271.618757002429 -217.685587887650
271.618757002429 2323.447813410150 -35.188545242019
-217.685587887650 -35.188545242019 3831.117780933102
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -47.000000 -47.000000 94.000000
1 1 0 0 -0.658907 -0.260317 -0.260317 -0.138272
1 0 1 0 1.576765 0.541712 0.541712 0.493342
1 0 0 1 0.846905 -0.084792 -0.084792 1.016489
2 2 0 0 -42.579213 -630.528063 -630.528063 1218.476913
2 1 1 0 3.138276 69.222001 69.222001 -135.305726
2 1 0 1 -0.354526 -57.391573 -57.391573 114.428620
2 0 2 0 -65.525104 -468.656301 -468.656301 871.787498
2 0 1 1 1.797860 -10.925969 -10.925969 23.649797
2 0 0 2 -58.078815 -71.051088 -71.051088 84.023361
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 21
No. of electrons : 94
Alpha electrons : 47
Beta electrons : 47
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: 457
number of shells: 191
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-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.
--- ---------- --------- --------- ---------
C 0.70 49 20.0 434
O 0.60 49 18.0 434
H 0.35 45 21.0 434
Grid pruning is: on
Number of quadrature shells: 997
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=pbe0 formula=C9H8O4 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -6.546994 1.435318 -0.282262 -0.000052 -0.000124 0.000036
2 C -3.834484 2.064475 -0.738986 -0.000056 -0.000022 -0.000070
3 O -3.016370 3.532957 -2.232536 0.000031 0.000043 0.000021
4 O -2.319583 0.653210 0.852635 0.000074 0.000027 0.000060
5 C 0.298145 0.879890 0.666942 -0.000032 -0.000000 -0.000055
6 C 1.421623 3.206940 1.063032 -0.000016 -0.000045 0.000019
7 C 4.028131 3.406947 0.982504 0.000014 -0.000026 0.000003
8 C 5.500179 1.286895 0.509753 -0.000007 0.000040 -0.000008
9 C 4.352084 -1.025975 0.128082 -0.000093 -0.000048 -0.000003
10 C 1.730776 -1.283770 0.205504 0.000031 0.000015 0.000023
11 C 0.719484 -3.903343 -0.207088 -0.000068 0.000021 0.000037
12 O 2.050865 -5.601404 -0.899349 0.000008 -0.000015 -0.000024
13 O -1.734010 -4.304066 0.263312 0.000051 0.000001 -0.000021
14 H -6.990298 1.582243 1.723757 0.000024 0.000064 -0.000011
15 H -6.911638 -0.510629 -0.863264 0.000023 0.000020 -0.000036
16 H -7.728869 2.707342 -1.375056 -0.000003 0.000019 0.000004
17 H 0.253030 4.844790 1.412033 0.000007 0.000010 -0.000000
18 H 4.906806 5.228933 1.289458 0.000006 0.000008 0.000003
19 H 7.538468 1.439953 0.445510 0.000013 -0.000008 0.000012
20 H 5.444913 -2.713604 -0.242807 0.000039 0.000021 0.000001
21 H -2.511559 -2.735529 0.789474 0.000006 -0.000001 0.000009
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.07 | 102.44 |
----------------------------------------
| WALL | 0.07 | 102.85 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 11 -648.17880898 -3.4D-07 0.00006 0.00001 0.00170 0.00511 7658.1
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 1.49319 0.00001
2 Stretch 1 14 1.08993 -0.00001
3 Stretch 1 15 1.09186 -0.00001
4 Stretch 1 16 1.08566 0.00001
5 Stretch 2 3 1.18994 0.00002
6 Stretch 2 4 1.38194 0.00005
7 Stretch 4 5 1.39389 -0.00004
8 Stretch 5 6 1.38340 -0.00002
9 Stretch 5 10 1.39474 -0.00001
10 Stretch 6 7 1.38402 0.00001
11 Stretch 6 17 1.08061 0.00000
12 Stretch 7 8 1.38853 -0.00003
13 Stretch 7 18 1.08267 0.00001
14 Stretch 8 9 1.38126 0.00002
15 Stretch 8 19 1.08219 0.00001
16 Stretch 9 10 1.39443 -0.00003
17 Stretch 9 20 1.08190 0.00000
18 Stretch 10 11 1.50189 -0.00001
19 Stretch 11 12 1.19917 0.00002
20 Stretch 11 13 1.33888 -0.00006
21 Stretch 13 21 0.96736 -0.00000
22 Bend 1 2 3 127.07487 0.00002
23 Bend 1 2 4 109.78529 -0.00001
24 Bend 2 1 14 110.40410 -0.00003
25 Bend 2 1 15 109.54800 -0.00001
26 Bend 2 1 16 109.22737 -0.00000
27 Bend 2 4 5 119.14490 0.00001
28 Bend 3 2 4 123.13885 -0.00001
29 Bend 4 5 6 119.53842 0.00001
30 Bend 4 5 10 118.80805 -0.00001
31 Bend 5 6 7 119.45215 0.00000
32 Bend 5 6 17 119.59809 0.00001
33 Bend 5 10 9 117.74537 0.00000
34 Bend 5 10 11 126.11889 -0.00000
35 Bend 6 5 10 121.57829 0.00000
36 Bend 6 7 8 120.18927 -0.00000
37 Bend 6 7 18 119.43854 0.00000
38 Bend 7 6 17 120.94690 -0.00001
39 Bend 7 8 9 119.70376 -0.00000
40 Bend 7 8 19 120.28789 0.00000
41 Bend 8 7 18 120.37217 0.00000
42 Bend 8 9 10 121.32818 0.00000
43 Bend 8 9 20 121.52298 -0.00002
44 Bend 9 8 19 120.00807 -0.00000
45 Bend 9 10 11 116.13468 0.00000
46 Bend 10 9 20 117.14885 0.00002
47 Bend 10 11 12 121.78182 -0.00000
48 Bend 10 11 13 117.68988 0.00000
49 Bend 11 13 21 109.27361 -0.00000
50 Bend 12 11 13 120.52032 -0.00000
51 Bend 14 1 15 107.66751 0.00003
52 Bend 14 1 16 110.52175 -0.00000
53 Bend 15 1 16 109.44799 0.00001
54 Torsion 1 2 4 5 177.53380 -0.00002
55 Torsion 2 4 5 6 60.03742 0.00000
56 Torsion 2 4 5 10 -123.06614 0.00000
57 Torsion 3 2 1 14 -128.78742 0.00002
58 Torsion 3 2 1 15 112.80828 -0.00000
59 Torsion 3 2 1 16 -7.06108 -0.00000
60 Torsion 3 2 4 5 -2.12845 -0.00003
61 Torsion 4 2 1 14 51.56705 0.00001
62 Torsion 4 2 1 15 -66.83725 -0.00001
63 Torsion 4 2 1 16 173.29339 -0.00001
64 Torsion 4 5 6 7 177.30640 0.00000
65 Torsion 4 5 6 17 -3.30197 -0.00000
66 Torsion 4 5 10 9 -177.49164 -0.00000
67 Torsion 4 5 10 11 2.11863 -0.00000
68 Torsion 5 6 7 8 -0.05010 0.00000
69 Torsion 5 6 7 18 179.89866 -0.00000
70 Torsion 5 10 9 8 0.39092 0.00000
71 Torsion 5 10 9 20 -179.62427 0.00000
72 Torsion 5 10 11 12 170.62664 -0.00001
73 Torsion 5 10 11 13 -10.39662 -0.00001
74 Torsion 6 5 10 9 -0.66121 -0.00001
75 Torsion 6 5 10 11 178.94907 -0.00000
76 Torsion 6 7 8 9 -0.21212 -0.00000
77 Torsion 6 7 8 19 179.97993 0.00000
78 Torsion 7 6 5 10 0.49863 0.00000
79 Torsion 7 8 9 10 0.03551 0.00000
80 Torsion 7 8 9 20 -179.94863 0.00000
81 Torsion 8 7 6 17 -179.43331 0.00000
82 Torsion 8 9 10 11 -179.25841 0.00000
83 Torsion 9 8 7 18 179.83960 -0.00000
84 Torsion 9 10 11 12 -9.75756 -0.00001
85 Torsion 9 10 11 13 169.21918 -0.00001
86 Torsion 10 5 6 17 179.89025 0.00000
87 Torsion 10 9 8 19 179.84400 -0.00000
88 Torsion 10 11 13 21 1.31709 -0.00001
89 Torsion 11 10 9 20 0.72640 -0.00000
90 Torsion 12 11 13 21 -179.69263 -0.00000
91 Torsion 17 6 7 18 0.51545 0.00000
92 Torsion 18 7 8 19 0.03165 0.00000
93 Torsion 19 8 9 20 -0.14013 -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=pbe0 formula=C9H8O4 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 : 21
No. of electrons : 94
Alpha electrons : 47
Beta electrons : 47
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: 457
number of shells: 191
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-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.
--- ---------- --------- --------- ---------
C 0.70 49 20.0 434
O 0.60 49 18.0 434
H 0.35 45 21.0 434
Grid pruning is: on
Number of quadrature shells: 997
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 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.62541E-07
Largest S eigenvalue : 7.79428E-06
!! The overlap matrix has 5 vectors deemed linearly dependent with
eigenvalues:
4.63D-07 1.32D-06 3.50D-06 5.64D-06 7.79D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe0 formula=C9H8O4 charge=0 mult=1
Time after variat. SCF: 7664.9
Time prior to 1st pass: 7665.0
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.08 62083302
Stack Space remaining (MW): 62.26 62256188
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -648.1788045159 -1.43D+03 1.69D-05 2.65D-05 7724.5
d= 0,ls=0.0,diis 2 -648.1788092134 -4.70D-06 2.42D-06 5.17D-07 7782.4
d= 0,ls=0.0,diis 3 -648.1788092708 -5.74D-08 1.05D-06 4.31D-07 7842.6
Total DFT energy = -648.178809270817
One electron energy = -2430.565893427462
Coulomb energy = 1088.073565504769
Exchange-Corr. energy = -85.539910922635
Nuclear repulsion energy = 779.853429574512
Numeric. integr. density = 93.999994420793
Total iterative time = 177.6s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.930201D+01
MO Center= -1.2D+00, 3.4D-01, 4.5D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.552835 4 O s 89 0.464187 4 O s
97 0.040648 4 O s
Vector 2 Occ=2.000000D+00 E=-1.925370D+01
MO Center= -9.2D-01, -2.3D+00, 1.4D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
349 0.552776 13 O s 350 0.464451 13 O s
358 0.031789 13 O s
Vector 3 Occ=2.000000D+00 E=-1.923252D+01
MO Center= -1.6D+00, 1.9D+00, -1.2D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.552749 3 O s 60 0.464518 3 O s
68 0.034358 3 O s
Vector 4 Occ=2.000000D+00 E=-1.919325D+01
MO Center= 1.1D+00, -3.0D+00, -4.7D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
320 0.552751 12 O s 321 0.464529 12 O s
329 0.034696 12 O s
Vector 5 Occ=2.000000D+00 E=-1.039241D+01
MO Center= -2.0D+00, 1.1D+00, -3.9D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565175 2 C s 31 0.455138 2 C s
39 0.078432 2 C s
Vector 6 Occ=2.000000D+00 E=-1.036346D+01
MO Center= 3.8D-01, -2.1D+00, -1.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
291 0.565209 11 C s 292 0.455025 11 C s
300 0.054861 11 C s 296 0.026044 11 C s
Vector 7 Occ=2.000000D+00 E=-1.032516D+01
MO Center= 1.6D-01, 4.7D-01, 3.5D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.565221 5 C s 118 0.454649 5 C s
126 0.047066 5 C s 122 0.029987 5 C s
Vector 8 Occ=2.000000D+00 E=-1.026775D+01
MO Center= 9.2D-01, -6.8D-01, 1.1D-01, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 0.565025 10 C s 263 0.454574 10 C s
271 0.036917 10 C s 267 0.032198 10 C s
Vector 9 Occ=2.000000D+00 E=-1.026013D+01
MO Center= -3.5D+00, 7.6D-01, -1.5D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565091 1 C s 2 0.455008 1 C s
10 0.055576 1 C s 14 0.031672 1 C s
6 0.027888 1 C s 43 -0.027511 2 C s
Vector 10 Occ=2.000000D+00 E=-1.025742D+01
MO Center= 2.1D+00, 1.8D+00, 5.2D-01, r^2= 8.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.556421 7 C s 176 0.447900 7 C s
146 0.096148 6 C s 147 0.077429 6 C s
184 0.041145 7 C s 180 0.031064 7 C s
Vector 11 Occ=2.000000D+00 E=-1.025546D+01
MO Center= 7.9D-01, 1.7D+00, 5.6D-01, r^2= 8.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.556839 6 C s 147 0.448107 6 C s
175 -0.096129 7 C s 176 -0.077333 7 C s
151 0.034005 6 C s 155 0.033461 6 C s
Vector 12 Occ=2.000000D+00 E=-1.025214D+01
MO Center= 2.3D+00, -5.3D-01, 7.1D-02, r^2= 5.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 0.561489 9 C s 234 0.451874 9 C s
204 0.062591 8 C s 205 0.050446 8 C s
238 0.033221 9 C s 242 0.031458 9 C s
Vector 13 Occ=2.000000D+00 E=-1.024910D+01
MO Center= 2.9D+00, 6.7D-01, 2.7D-01, r^2= 5.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 0.561185 8 C s 205 0.451690 8 C s
233 -0.062809 9 C s 234 -0.050478 9 C s
213 0.039445 8 C s 209 0.032707 8 C s
Vector 14 Occ=2.000000D+00 E=-1.183008D+00
MO Center= -1.3D+00, 7.2D-01, -3.5D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.418292 4 O s 97 0.255188 4 O s
64 0.230457 3 O s 35 0.197008 2 C s
68 0.147546 3 O s 89 -0.140012 4 O s
122 0.093141 5 C s 88 -0.090675 4 O s
31 -0.086178 2 C s 39 0.085182 2 C s
Vector 15 Occ=2.000000D+00 E=-1.141390D+00
MO Center= -2.7D-01, -2.1D+00, -5.0D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
354 0.407363 13 O s 325 0.242281 12 O s
358 0.241857 13 O s 296 0.221890 11 C s
350 -0.136639 13 O s 329 0.128301 12 O s
292 -0.095568 11 C s 349 -0.088593 13 O s
321 -0.082320 12 O s 64 -0.081354 3 O s
Vector 16 Occ=2.000000D+00 E=-1.098028D+00
MO Center= -1.5D+00, 1.2D+00, -5.5D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.415980 3 O s 93 -0.298187 4 O s
68 0.248438 3 O s 97 -0.197580 4 O s
60 -0.142035 3 O s 35 0.125862 2 C s
89 0.099514 4 O s 38 -0.092387 2 C pz
59 -0.092238 3 O s 37 0.088499 2 C py
Vector 17 Occ=2.000000D+00 E=-1.055839D+00
MO Center= 3.2D-01, -2.5D+00, -1.9D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 0.408935 12 O s 354 -0.315354 13 O s
329 0.281864 12 O s 358 -0.193878 13 O s
321 -0.140412 12 O s 297 0.112432 11 C px
350 0.105537 13 O s 296 0.098411 11 C s
320 -0.091096 12 O s 293 0.089736 11 C px
Vector 18 Occ=2.000000D+00 E=-9.176250D-01
MO Center= 1.3D+00, 4.9D-01, 2.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.215003 10 C s 122 0.213539 5 C s
238 0.200341 9 C s 151 0.196654 6 C s
180 0.197343 7 C s 209 0.182866 8 C s
93 -0.080392 4 O s 263 -0.080428 10 C s
271 0.078340 10 C s 118 -0.077506 5 C s
Vector 19 Occ=2.000000D+00 E=-8.321149D-01
MO Center= -9.6D-01, 7.0D-01, 7.7D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.271184 1 C s 35 0.201357 2 C s
209 0.180822 8 C s 122 -0.167144 5 C s
180 0.149304 7 C s 94 -0.126363 4 O px
68 -0.106985 3 O s 64 -0.104302 3 O s
238 0.104625 9 C s 2 -0.098583 1 C s
Vector 20 Occ=2.000000D+00 E=-8.127692D-01
MO Center= 1.1D+00, 3.5D-01, 2.6D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.278503 10 C s 151 -0.246109 6 C s
180 -0.223648 7 C s 238 0.200405 9 C s
263 -0.102153 10 C s 124 -0.089023 5 C py
147 0.088771 6 C s 6 0.086947 1 C s
296 0.085679 11 C s 176 0.084770 7 C s
Vector 21 Occ=2.000000D+00 E=-7.857352D-01
MO Center= -2.7D-01, 6.7D-01, 1.1D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.267904 1 C s 209 -0.233353 8 C s
122 0.191385 5 C s 151 0.173260 6 C s
238 -0.157588 9 C s 93 -0.111501 4 O s
2 -0.099300 1 C s 36 -0.090873 2 C px
205 0.085579 8 C s 10 0.080357 1 C s
Vector 22 Occ=2.000000D+00 E=-6.975776D-01
MO Center= -3.7D-01, 3.7D-01, 1.7D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.188360 4 O px 209 0.184430 8 C s
6 0.157813 1 C s 98 0.146032 4 O px
35 -0.143115 2 C s 90 0.125554 4 O px
296 -0.125245 11 C s 151 -0.123514 6 C s
267 -0.118612 10 C s 122 0.115940 5 C s
Vector 23 Occ=2.000000D+00 E=-6.807352D-01
MO Center= 1.2D+00, 2.4D-01, 2.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.241216 7 C s 238 -0.218641 9 C s
296 0.185681 11 C s 151 -0.152501 6 C s
124 -0.118334 5 C py 211 0.113292 8 C py
267 0.109686 10 C s 354 -0.105115 13 O s
268 -0.097131 10 C px 419 0.089081 18 H s
Vector 24 Occ=2.000000D+00 E=-6.449930D-01
MO Center= -3.3D-01, -1.5D+00, 1.5D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
355 0.246951 13 O px 296 0.207480 11 C s
351 0.165380 13 O px 359 0.158641 13 O px
449 -0.155649 21 H s 297 -0.131283 11 C px
325 -0.130468 12 O s 448 -0.127052 21 H s
356 -0.115615 13 O py 329 -0.109204 12 O s
Vector 25 Occ=2.000000D+00 E=-6.245732D-01
MO Center= 5.9D-01, 2.7D-01, 2.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.175226 5 C s 238 -0.150437 9 C s
269 0.146644 10 C py 35 0.142622 2 C s
123 0.127786 5 C px 151 -0.122292 6 C s
439 -0.103633 20 H s 265 0.099998 10 C py
242 -0.097765 9 C s 409 -0.097467 17 H s
Vector 26 Occ=2.000000D+00 E=-5.734331D-01
MO Center= 9.3D-01, -6.8D-02, 1.6D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.151029 8 C s 429 0.124257 19 H s
298 0.122421 11 C py 238 -0.121236 9 C s
93 -0.115503 4 O s 152 -0.115733 6 C px
356 0.108730 13 O py 269 -0.106155 10 C py
296 0.106589 11 C s 180 -0.105596 7 C s
Vector 27 Occ=2.000000D+00 E=-5.452687D-01
MO Center= -1.9D+00, 9.8D-01, -3.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.224993 2 C s 68 -0.166792 3 O s
36 -0.163631 2 C px 65 -0.160864 3 O px
7 0.151326 1 C px 14 -0.142423 1 C s
64 -0.142739 3 O s 69 -0.121678 3 O px
44 -0.113396 2 C px 61 -0.110746 3 O px
Vector 28 Occ=2.000000D+00 E=-5.429444D-01
MO Center= -3.6D-01, 8.1D-01, -1.1D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.187333 3 O s 68 0.164582 3 O s
94 -0.139242 4 O px 35 -0.131756 2 C s
95 -0.128311 4 O py 67 -0.124531 3 O pz
99 -0.121297 4 O py 98 -0.114963 4 O px
66 0.110007 3 O py 97 0.108743 4 O s
Vector 29 Occ=2.000000D+00 E=-5.364584D-01
MO Center= -7.8D-01, 6.1D-01, 5.0D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.200896 4 O pz 100 0.184287 4 O pz
92 0.135363 4 O pz 37 0.115460 2 C py
14 -0.111278 1 C s 304 0.110764 11 C s
66 0.101169 3 O py 38 0.096305 2 C pz
272 0.093195 10 C px 131 -0.090223 5 C px
Vector 30 Occ=2.000000D+00 E=-5.117494D-01
MO Center= 9.7D-01, 7.6D-01, 1.6D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.161191 7 C py 210 0.143050 8 C px
419 0.130589 18 H s 296 -0.121279 11 C s
178 0.111006 7 C py 429 0.103074 19 H s
124 -0.100240 5 C py 269 0.100723 10 C py
206 0.099421 8 C px 66 0.094797 3 O py
Vector 31 Occ=2.000000D+00 E=-4.974882D-01
MO Center= -7.0D-01, 6.7D-01, -1.3D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.161096 3 O pz 37 0.130986 2 C py
71 0.117972 3 O pz 181 -0.110554 7 C px
63 0.110001 3 O pz 379 0.104069 14 H s
211 -0.102529 8 C py 68 -0.100435 3 O s
240 0.099907 9 C py 9 0.097674 1 C pz
Vector 32 Occ=2.000000D+00 E=-4.763474D-01
MO Center= 1.8D-02, -1.7D+00, -1.2D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
299 0.223710 11 C pz 357 0.192186 13 O pz
361 0.163577 13 O pz 295 0.144198 11 C pz
353 0.128003 13 O pz 328 0.126200 12 O pz
303 0.114769 11 C pz 327 -0.113303 12 O py
332 0.108409 12 O pz 270 0.100050 10 C pz
Vector 33 Occ=2.000000D+00 E=-4.719903D-01
MO Center= 9.2D-01, -1.5D-01, 1.2D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.155417 6 C py 409 0.138377 17 H s
439 -0.138462 20 H s 240 0.122248 9 C py
239 -0.113035 9 C px 408 0.107801 17 H s
149 0.106912 6 C py 267 0.104321 10 C s
438 -0.104055 20 H s 122 -0.100858 5 C s
Vector 34 Occ=2.000000D+00 E=-4.644121D-01
MO Center= 6.3D-01, -1.4D+00, -1.3D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 0.213693 12 O s 325 0.188650 12 O s
327 -0.185863 12 O py 297 -0.134149 11 C px
323 -0.130969 12 O py 331 -0.127188 12 O py
326 0.121826 12 O px 298 0.112944 11 C py
328 -0.111878 12 O pz 239 -0.099609 9 C px
Vector 35 Occ=2.000000D+00 E=-4.570834D-01
MO Center= -2.1D+00, 4.6D-01, -3.0D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.178090 1 C py 399 0.148825 16 H s
96 -0.137719 4 O pz 68 0.134094 3 O s
66 0.128642 3 O py 389 -0.125390 15 H s
4 0.123245 1 C py 67 -0.118942 3 O pz
14 0.115074 1 C s 100 -0.115362 4 O pz
Vector 36 Occ=2.000000D+00 E=-4.482482D-01
MO Center= -1.7D+00, 7.6D-01, -5.5D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
399 0.184212 16 H s 7 -0.164265 1 C px
94 -0.140899 4 O px 9 -0.138583 1 C pz
398 0.128007 16 H s 98 -0.126874 4 O px
210 0.118258 8 C px 123 0.117105 5 C px
3 -0.112201 1 C px 93 0.108276 4 O s
Vector 37 Occ=2.000000D+00 E=-4.342263D-01
MO Center= -1.4D+00, 5.8D-01, 8.0D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.183655 4 O py 99 0.180464 4 O py
128 -0.158233 5 C py 379 -0.152534 14 H s
9 -0.148892 1 C pz 389 0.148643 15 H s
91 0.124601 4 O py 8 -0.123411 1 C py
66 0.109761 3 O py 211 -0.107686 8 C py
Vector 38 Occ=2.000000D+00 E=-4.286239D-01
MO Center= 6.4D-01, -4.3D-01, 2.1D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
356 0.221537 13 O py 358 -0.163946 13 O s
360 0.164620 13 O py 352 0.151256 13 O py
354 -0.137963 13 O s 181 0.130397 7 C px
419 0.123961 18 H s 152 -0.120886 6 C px
449 0.120317 21 H s 182 0.110599 7 C py
Vector 39 Occ=2.000000D+00 E=-4.083891D-01
MO Center= 1.1D-01, 6.3D-01, -7.2D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.153663 3 O pz 183 -0.123230 7 C pz
71 0.120578 3 O pz 125 -0.118096 5 C pz
66 0.115221 3 O py 154 -0.114383 6 C pz
241 -0.112144 9 C pz 70 0.104376 3 O py
63 0.103525 3 O pz 37 0.099826 2 C py
Vector 40 Occ=2.000000D+00 E=-3.975725D-01
MO Center= 1.3D+00, 5.5D-01, 1.6D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.143269 7 C py 240 0.131218 9 C py
212 -0.116086 8 C pz 439 -0.116019 20 H s
211 -0.103282 8 C py 186 0.097946 7 C py
178 0.096779 7 C py 124 0.090142 5 C py
244 0.088943 9 C py 438 -0.088944 20 H s
Vector 41 Occ=2.000000D+00 E=-3.881216D-01
MO Center= 8.9D-01, -3.7D-02, 1.5D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
356 0.161993 13 O py 268 0.146087 10 C px
210 0.142599 8 C px 239 -0.141482 9 C px
360 0.126783 13 O py 429 0.121165 19 H s
352 0.110109 13 O py 96 -0.109074 4 O pz
152 0.108829 6 C px 181 -0.107527 7 C px
Vector 42 Occ=2.000000D+00 E=-3.634819D-01
MO Center= -1.1D-01, 2.6D-01, -2.2D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 0.223828 5 C py 95 -0.198199 4 O py
99 -0.197361 4 O py 96 -0.135984 4 O pz
100 -0.136409 4 O pz 91 -0.134446 4 O py
66 0.130542 3 O py 67 0.126929 3 O pz
356 -0.126396 13 O py 70 0.115958 3 O py
Vector 43 Occ=2.000000D+00 E=-3.393190D-01
MO Center= 6.8D-02, -2.2D+00, -9.1D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
357 0.306129 13 O pz 361 0.280599 13 O pz
328 -0.261384 12 O pz 332 -0.221013 12 O pz
353 0.204118 13 O pz 324 -0.174004 12 O pz
299 -0.079231 11 C pz 355 0.075485 13 O px
101 -0.074014 4 O s 356 -0.072207 13 O py
Vector 44 Occ=2.000000D+00 E=-3.297984D-01
MO Center= -1.6D+00, 1.4D+00, -7.6D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.358745 3 O px 69 0.322112 3 O px
61 0.242991 3 O px 14 0.215388 1 C s
43 -0.163978 2 C s 44 0.143809 2 C px
95 -0.127267 4 O py 99 -0.117220 4 O py
67 0.113385 3 O pz 71 0.105151 3 O pz
Vector 45 Occ=2.000000D+00 E=-3.004503D-01
MO Center= 8.9D-01, -2.3D+00, -2.8D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
326 0.290673 12 O px 330 0.258999 12 O px
327 0.242123 12 O py 331 0.221231 12 O py
322 0.197808 12 O px 323 0.163908 12 O py
304 -0.124886 11 C s 355 0.125143 13 O px
269 0.122172 10 C py 300 -0.110969 11 C s
Vector 46 Occ=2.000000D+00 E=-2.908733D-01
MO Center= 1.3D+00, -3.3D-02, 1.5D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
270 0.223092 10 C pz 183 -0.198918 7 C pz
274 0.172749 10 C pz 187 -0.161853 7 C pz
154 -0.143809 6 C pz 241 0.144479 9 C pz
266 0.139182 10 C pz 328 -0.130554 12 O pz
179 -0.125389 7 C pz 158 -0.116205 6 C pz
Vector 47 Occ=2.000000D+00 E=-2.855944D-01
MO Center= 1.3D+00, 5.6D-01, 3.0D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.221532 5 C pz 212 -0.219103 8 C pz
129 0.189403 5 C pz 216 -0.181687 8 C pz
154 0.169820 6 C pz 241 -0.163117 9 C pz
121 0.138568 5 C pz 158 0.138699 6 C pz
208 -0.138118 8 C pz 245 -0.128338 9 C pz
Vector 48 Occ=0.000000D+00 E=-6.089239D-02
MO Center= 1.1D+00, -2.4D-01, 1.4D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 0.450718 10 C pz 133 -0.341878 5 C pz
187 0.270216 7 C pz 191 0.261051 7 C pz
274 0.243898 10 C pz 131 -0.233524 5 C px
249 -0.225392 9 C pz 43 -0.220963 2 C s
303 0.210553 11 C pz 129 -0.201857 5 C pz
Vector 49 Occ=0.000000D+00 E=-3.557859D-02
MO Center= 2.8D-01, 8.1D-01, 6.3D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -0.675586 2 C s 14 0.627297 1 C s
162 0.456820 6 C pz 131 -0.353913 5 C px
133 -0.354216 5 C pz 217 -0.343059 8 C s
160 0.329848 6 C px 188 -0.311554 7 C s
41 0.281018 2 C py 249 0.280230 9 C pz
Vector 50 Occ=0.000000D+00 E=-1.627641D-02
MO Center= -9.5D-01, 9.4D-01, 5.6D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.107712 1 C s 381 -0.746531 14 H s
411 -0.721647 17 H s 217 0.532477 8 C s
131 0.499235 5 C px 44 0.410908 2 C px
160 -0.407261 6 C px 161 0.342230 6 C py
42 0.322021 2 C pz 220 0.318493 8 C pz
Vector 51 Occ=0.000000D+00 E=-1.079815D-02
MO Center= -2.8D+00, 7.6D-01, 3.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.632653 1 C s 217 1.260621 8 C s
43 -1.229683 2 C s 381 -1.198968 14 H s
411 -1.129953 17 H s 391 -1.057070 15 H s
160 -0.913279 6 C px 401 -0.634104 16 H s
246 0.562481 9 C s 190 0.504612 7 C py
Vector 52 Occ=0.000000D+00 E= 1.383251D-03
MO Center= 2.3D+00, 2.1D+00, 5.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.073022 1 C s 43 -2.470989 2 C s
421 2.449650 18 H s 217 -2.244049 8 C s
190 -1.799161 7 C py 431 1.805431 19 H s
131 -1.494460 5 C px 188 -1.190609 7 C s
160 1.046228 6 C px 411 0.962276 17 H s
Vector 53 Occ=0.000000D+00 E= 1.725170D-02
MO Center= 1.4D+00, 9.8D-01, 5.1D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
411 3.439029 17 H s 217 2.824795 8 C s
431 -2.684403 19 H s 161 -2.252415 6 C py
159 -2.220192 6 C s 218 1.923821 8 C px
441 -1.899304 20 H s 189 -1.844506 7 C px
248 -1.656099 9 C py 421 1.113521 18 H s
Vector 54 Occ=0.000000D+00 E= 2.555373D-02
MO Center= -2.3D+00, 7.0D-01, 3.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.150118 1 C s 43 -4.388192 2 C s
401 -2.766498 16 H s 451 1.889479 21 H s
411 1.845754 17 H s 131 -1.758727 5 C px
160 1.592267 6 C px 248 1.361276 9 C py
161 -1.256006 6 C py 431 -1.260287 19 H s
Vector 55 Occ=0.000000D+00 E= 3.255821D-02
MO Center= -2.0D+00, 4.6D-01, 1.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.852486 1 C s 43 -4.859198 2 C s
381 -3.155193 14 H s 44 2.408566 2 C px
431 -2.093147 19 H s 15 1.816078 1 C px
411 1.819367 17 H s 160 1.710282 6 C px
218 1.662782 8 C px 391 1.599927 15 H s
Vector 56 Occ=0.000000D+00 E= 3.361078D-02
MO Center= 2.5D-01, 8.5D-01, 2.1D-01, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
421 -4.387788 18 H s 14 4.252194 1 C s
43 -3.452738 2 C s 190 3.372141 7 C py
411 2.836216 17 H s 441 2.831477 20 H s
161 -2.217141 6 C py 248 2.218015 9 C py
401 1.534178 16 H s 277 -1.524070 10 C py
Vector 57 Occ=0.000000D+00 E= 4.363211D-02
MO Center= 4.8D-01, -5.4D-01, 1.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 1.592825 15 H s 401 -1.292119 16 H s
14 -1.193836 1 C s 431 0.947031 19 H s
451 -0.920294 21 H s 220 0.803190 8 C pz
133 -0.790982 5 C pz 191 -0.761624 7 C pz
190 0.740990 7 C py 421 -0.733509 18 H s
Vector 58 Occ=0.000000D+00 E= 4.665977D-02
MO Center= -3.7D-01, 3.3D-01, 2.6D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.816293 1 C s 43 -5.210874 2 C s
44 2.225650 2 C px 188 -2.132656 7 C s
391 -2.116325 15 H s 401 2.094321 16 H s
441 -2.046359 20 H s 421 1.845480 18 H s
411 -1.830746 17 H s 15 1.629325 1 C px
Vector 59 Occ=0.000000D+00 E= 5.076129D-02
MO Center= 3.9D-01, 8.1D-03, 1.1D-01, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.729920 1 C s 43 -7.683569 2 C s
218 -4.345975 8 C px 431 4.274807 19 H s
441 -4.130169 20 H s 217 4.082431 8 C s
159 -3.896292 6 C s 44 3.845139 2 C px
247 3.150673 9 C px 15 2.959165 1 C px
Vector 60 Occ=0.000000D+00 E= 5.757686D-02
MO Center= 2.0D-01, 7.1D-01, -4.0D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.558232 1 C s 44 4.156646 2 C px
217 -3.418317 8 C s 160 2.809480 6 C px
431 -2.808758 19 H s 441 2.728736 20 H s
421 2.691640 18 H s 159 2.588962 6 C s
190 -2.562182 7 C py 381 2.382400 14 H s
Vector 61 Occ=0.000000D+00 E= 6.251722D-02
MO Center= -5.7D-01, 1.4D-01, 7.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 4.272747 5 C px 451 2.726465 21 H s
391 -2.711477 15 H s 14 2.473879 1 C s
411 -2.082443 17 H s 401 2.040380 16 H s
101 1.809048 4 O s 161 1.565244 6 C py
160 -1.549709 6 C px 304 -1.327218 11 C s
Vector 62 Occ=0.000000D+00 E= 7.127825D-02
MO Center= -7.2D-03, 8.4D-01, -6.9D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
411 3.221285 17 H s 160 2.791994 6 C px
421 -2.732584 18 H s 431 2.272043 19 H s
188 -2.191144 7 C s 304 1.810722 11 C s
381 -1.669486 14 H s 190 1.657811 7 C py
247 1.550599 9 C px 159 -1.505050 6 C s
Vector 63 Occ=0.000000D+00 E= 8.032433D-02
MO Center= -6.6D-01, -7.2D-01, 2.0D-02, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.674792 2 C s 14 -7.349227 1 C s
131 4.838762 5 C px 217 4.618224 8 C s
441 -4.418325 20 H s 160 -3.836485 6 C px
188 3.636665 7 C s 248 -3.176003 9 C py
15 -3.140505 1 C px 159 -3.076647 6 C s
Vector 64 Occ=0.000000D+00 E= 8.411863D-02
MO Center= 4.2D-01, 1.7D-01, -1.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 3.159073 10 C pz 133 -2.529496 5 C pz
304 -1.899455 11 C s 131 -1.880959 5 C px
14 -1.821307 1 C s 411 1.811176 17 H s
307 -1.770608 11 C pz 249 -1.646746 9 C pz
217 -1.608278 8 C s 188 1.585215 7 C s
Vector 65 Occ=0.000000D+00 E= 9.294075D-02
MO Center= -1.7D+00, 4.2D-01, 2.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 6.092034 7 C s 217 5.573079 8 C s
304 -4.778692 11 C s 17 3.670745 1 C pz
160 -3.551734 6 C px 381 -3.498250 14 H s
44 -3.465805 2 C px 130 -2.963964 5 C s
277 -2.681371 10 C py 189 -2.246409 7 C px
Vector 66 Occ=0.000000D+00 E= 9.442776D-02
MO Center= -7.9D-01, 7.8D-01, -5.0D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.817901 1 C s 44 3.592987 2 C px
131 2.961328 5 C px 421 2.472474 18 H s
190 -2.399041 7 C py 46 2.265251 2 C pz
278 -2.199589 10 C pz 133 2.128883 5 C pz
381 -2.092075 14 H s 16 2.069827 1 C py
Vector 67 Occ=0.000000D+00 E= 1.006445D-01
MO Center= -1.3D+00, 1.2D-01, -3.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.367997 2 C s 304 15.239855 11 C s
188 -10.861133 7 C s 14 -9.872830 1 C s
159 -6.814507 6 C s 277 6.609161 10 C py
219 6.444184 8 C py 247 5.359514 9 C px
190 5.147316 7 C py 15 -4.777589 1 C px
Vector 68 Occ=0.000000D+00 E= 1.047128D-01
MO Center= 1.6D+00, 1.0D+00, 2.9D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 8.985551 8 C s 131 6.201310 5 C px
190 5.532278 7 C py 159 -4.826586 6 C s
160 -4.364303 6 C px 14 3.984607 1 C s
421 -3.879968 18 H s 304 3.694196 11 C s
219 3.622751 8 C py 44 3.250581 2 C px
Vector 69 Occ=0.000000D+00 E= 1.079645D-01
MO Center= -4.6D-01, 7.7D-01, 3.4D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.809031 6 C s 217 -10.692116 8 C s
189 6.591670 7 C px 131 -5.252180 5 C px
161 4.954545 6 C py 275 4.827980 10 C s
130 4.623260 5 C s 411 -4.512708 17 H s
190 -4.315141 7 C py 43 3.840082 2 C s
Vector 70 Occ=0.000000D+00 E= 1.164039D-01
MO Center= -2.9D-01, 6.1D-01, 2.6D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.712165 1 C s 217 17.205253 8 C s
188 14.179520 7 C s 304 -13.128207 11 C s
43 -12.507513 2 C s 160 -9.923352 6 C px
130 -6.294144 5 C s 44 5.936763 2 C px
132 -5.682790 5 C py 159 -5.420534 6 C s
Vector 71 Occ=0.000000D+00 E= 1.226902D-01
MO Center= 7.1D-01, 2.8D-01, 3.4D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 8.084157 7 C s 304 -7.394205 11 C s
160 -5.291117 6 C px 411 -4.556742 17 H s
246 -4.114167 9 C s 43 3.941784 2 C s
219 -3.797854 8 C py 130 -3.651105 5 C s
218 -3.250706 8 C px 451 3.204841 21 H s
Vector 72 Occ=0.000000D+00 E= 1.240610D-01
MO Center= 1.8D+00, -3.3D-02, 4.3D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 -14.595401 11 C s 188 14.514728 7 C s
218 10.778096 8 C px 159 9.979995 6 C s
431 -8.655260 19 H s 219 -8.219444 8 C py
43 8.047782 2 C s 14 -7.479273 1 C s
247 -7.263045 9 C px 246 -5.728362 9 C s
Vector 73 Occ=0.000000D+00 E= 1.290284D-01
MO Center= 8.6D-01, 6.9D-01, 2.6D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.118965 8 C s 411 5.972195 17 H s
161 -4.730914 6 C py 431 -4.216102 19 H s
218 3.968940 8 C px 159 -3.327338 6 C s
248 -3.187438 9 C py 44 -3.101995 2 C px
189 -3.053466 7 C px 391 -2.586077 15 H s
Vector 74 Occ=0.000000D+00 E= 1.315998D-01
MO Center= 1.9D+00, 1.2D+00, 4.2D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 11.293083 11 C s 190 10.954770 7 C py
188 -9.931283 7 C s 421 -9.609790 18 H s
43 -6.973375 2 C s 159 -6.605010 6 C s
248 6.234627 9 C py 219 5.599680 8 C py
277 4.665002 10 C py 441 4.663822 20 H s
Vector 75 Occ=0.000000D+00 E= 1.365959D-01
MO Center= 4.5D-01, -4.3D-02, 4.6D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 7.438373 8 C s 14 -5.391278 1 C s
441 -4.826509 20 H s 44 -4.577832 2 C px
189 -4.592804 7 C px 451 -4.188170 21 H s
248 -4.144179 9 C py 131 -3.576925 5 C px
160 -3.291186 6 C px 246 3.294011 9 C s
Vector 76 Occ=0.000000D+00 E= 1.396667D-01
MO Center= -1.7D-01, 5.0D-01, 2.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.879454 8 C s 159 -4.040745 6 C s
401 -3.014464 16 H s 160 -2.963628 6 C px
17 -2.700975 1 C pz 451 2.650858 21 H s
189 -2.578188 7 C px 381 2.577478 14 H s
190 2.277342 7 C py 277 2.129863 10 C py
Vector 77 Occ=0.000000D+00 E= 1.415959D-01
MO Center= -1.0D+00, 7.0D-01, 3.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 21.898702 1 C s 43 -14.883804 2 C s
188 -10.495303 7 C s 160 8.662113 6 C px
217 -6.613005 8 C s 44 6.273320 2 C px
304 4.758667 11 C s 130 4.633309 5 C s
411 4.583580 17 H s 131 -4.291566 5 C px
Vector 78 Occ=0.000000D+00 E= 1.466859D-01
MO Center= 2.4D-01, -5.7D-01, -1.0D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 14.783358 8 C s 159 -9.075079 6 C s
14 -7.786379 1 C s 189 -7.312368 7 C px
160 -6.857426 6 C px 190 5.368723 7 C py
391 4.301761 15 H s 304 4.148103 11 C s
219 3.855654 8 C py 246 3.292472 9 C s
Vector 79 Occ=0.000000D+00 E= 1.513100D-01
MO Center= -1.0D+00, 1.3D+00, -8.5D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.699194 1 C s 44 8.831781 2 C px
43 -6.767687 2 C s 217 -6.641988 8 C s
160 5.640912 6 C px 133 4.409628 5 C pz
401 4.102911 16 H s 15 4.011606 1 C px
162 -3.926379 6 C pz 451 -3.668956 21 H s
Vector 80 Occ=0.000000D+00 E= 1.525965D-01
MO Center= 5.6D-01, -9.9D-02, 2.1D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 7.921310 20 H s 247 -7.140156 9 C px
219 -6.262182 8 C py 248 6.090651 9 C py
14 -5.933333 1 C s 217 -5.860563 8 C s
44 -5.772567 2 C px 189 5.305631 7 C px
305 -4.886619 11 C px 131 -4.850521 5 C px
Vector 81 Occ=0.000000D+00 E= 1.602483D-01
MO Center= -6.6D-01, 2.0D-01, 3.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.852119 1 C s 43 -16.913248 2 C s
217 -8.499199 8 C s 44 7.314427 2 C px
160 6.925763 6 C px 188 -5.961132 7 C s
132 4.892791 5 C py 248 4.599257 9 C py
15 4.191684 1 C px 381 -4.166676 14 H s
Vector 82 Occ=0.000000D+00 E= 1.647504D-01
MO Center= 7.2D-01, -8.0D-01, -1.8D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.611833 2 C s 14 -13.002950 1 C s
188 8.163052 7 C s 304 -7.666972 11 C s
218 6.369594 8 C px 130 -6.235512 5 C s
217 6.057186 8 C s 431 -5.749924 19 H s
246 -5.352819 9 C s 305 5.274139 11 C px
Vector 83 Occ=0.000000D+00 E= 1.709415D-01
MO Center= -5.6D-01, 6.7D-01, 1.2D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 10.130856 8 C s 219 8.179207 8 C py
159 -7.350827 6 C s 188 -7.316228 7 C s
189 -7.301344 7 C px 304 4.622220 11 C s
391 4.539936 15 H s 246 4.314243 9 C s
421 4.151032 18 H s 161 3.922709 6 C py
Vector 84 Occ=0.000000D+00 E= 1.729353D-01
MO Center= -5.1D-01, 2.5D-01, 6.0D-02, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 27.066669 8 C s 159 -19.899372 6 C s
160 -13.529932 6 C px 189 -11.307625 7 C px
190 10.300995 7 C py 275 -9.553322 10 C s
131 9.150286 5 C px 218 -9.067701 8 C px
130 -8.577318 5 C s 441 -8.610009 20 H s
Vector 85 Occ=0.000000D+00 E= 1.842583D-01
MO Center= -1.9D-01, 2.9D-01, 2.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 15.535600 1 C s 217 -13.175510 8 C s
188 -12.697297 7 C s 43 -9.674600 2 C s
161 8.140170 6 C py 44 7.724819 2 C px
159 7.678942 6 C s 218 7.097848 8 C px
411 -6.732885 17 H s 160 5.874359 6 C px
Vector 86 Occ=0.000000D+00 E= 1.873594D-01
MO Center= -2.1D-02, 4.7D-01, -1.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 34.799783 1 C s 43 -29.699262 2 C s
44 15.019149 2 C px 217 10.743392 8 C s
15 9.009635 1 C px 160 -7.193163 6 C px
159 -6.879371 6 C s 304 -5.907060 11 C s
131 4.703889 5 C px 218 -4.548377 8 C px
Vector 87 Occ=0.000000D+00 E= 1.910358D-01
MO Center= 8.8D-01, 4.9D-01, 2.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 24.271877 8 C s 159 -17.867403 6 C s
189 -15.466646 7 C px 304 9.309024 11 C s
275 -8.228730 10 C s 219 8.103136 8 C py
190 7.206682 7 C py 43 -7.091882 2 C s
131 -6.671582 5 C px 161 -6.305001 6 C py
Vector 88 Occ=0.000000D+00 E= 1.943982D-01
MO Center= 7.6D-01, 5.8D-01, 2.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.040520 1 C s 44 14.495540 2 C px
131 11.401796 5 C px 277 -7.410885 10 C py
130 -5.907449 5 C s 43 -4.942064 2 C s
246 -4.913713 9 C s 15 4.011059 1 C px
133 3.763916 5 C pz 247 3.229962 9 C px
Vector 89 Occ=0.000000D+00 E= 1.978688D-01
MO Center= 1.7D-01, 1.3D-01, 3.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -23.951222 2 C s 14 22.796647 1 C s
217 18.191622 8 C s 159 -10.417706 6 C s
131 -9.564853 5 C px 189 -9.434558 7 C px
44 8.186456 2 C px 304 -6.888739 11 C s
132 -4.994277 5 C py 247 -4.779474 9 C px
Vector 90 Occ=0.000000D+00 E= 2.017148D-01
MO Center= -2.8D-01, 1.1D-02, 4.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 24.020834 11 C s 188 -23.164603 7 C s
14 -21.072777 1 C s 43 20.389308 2 C s
277 12.652920 10 C py 276 11.278789 10 C px
246 10.991370 9 C s 219 10.560007 8 C py
130 7.994956 5 C s 160 7.367962 6 C px
Vector 91 Occ=0.000000D+00 E= 2.059031D-01
MO Center= 4.8D-01, 3.9D-01, 3.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 26.028808 1 C s 217 -26.124484 8 C s
43 -25.737922 2 C s 159 16.927408 6 C s
188 -16.441982 7 C s 189 13.572714 7 C px
130 13.199124 5 C s 160 12.720967 6 C px
161 10.258539 6 C py 304 9.253121 11 C s
Vector 92 Occ=0.000000D+00 E= 2.143472D-01
MO Center= -9.9D-01, 6.4D-02, 1.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 28.459458 8 C s 159 -18.150453 6 C s
43 -15.461280 2 C s 14 13.959213 1 C s
189 -12.903919 7 C px 160 -11.281918 6 C px
130 -8.898270 5 C s 188 7.490820 7 C s
275 -7.144815 10 C s 161 -6.661029 6 C py
Vector 93 Occ=0.000000D+00 E= 2.167067D-01
MO Center= 4.1D-01, 2.7D-01, 5.0D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 25.783880 1 C s 44 17.070819 2 C px
278 -10.731416 10 C pz 133 9.779023 5 C pz
43 -9.341290 2 C s 217 -8.744939 8 C s
131 8.614486 5 C px 160 7.895656 6 C px
132 -6.398890 5 C py 15 6.062515 1 C px
Vector 94 Occ=0.000000D+00 E= 2.276343D-01
MO Center= -3.6D-01, 8.6D-01, -1.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 39.084833 8 C s 160 -24.780574 6 C px
188 19.624298 7 C s 159 -18.578612 6 C s
43 -15.594120 2 C s 189 -13.906287 7 C px
130 -11.901631 5 C s 276 -10.698132 10 C px
304 -9.727450 11 C s 161 -8.550205 6 C py
Vector 95 Occ=0.000000D+00 E= 2.410457D-01
MO Center= 3.4D-01, -4.9D-01, 5.9D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 7.845304 5 C px 133 5.153187 5 C pz
189 4.836380 7 C px 304 4.712901 11 C s
217 -4.566847 8 C s 43 4.418707 2 C s
277 3.991117 10 C py 305 4.001114 11 C px
247 3.754092 9 C px 278 -3.589556 10 C pz
Vector 96 Occ=0.000000D+00 E= 2.427676D-01
MO Center= -6.5D-01, 7.5D-01, 2.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 46.184793 8 C s 159 -29.809067 6 C s
160 -24.404664 6 C px 189 -19.239758 7 C px
130 -15.162751 5 C s 131 14.556893 5 C px
190 14.305151 7 C py 275 -11.987441 10 C s
14 10.598079 1 C s 188 9.811055 7 C s
Vector 97 Occ=0.000000D+00 E= 2.495679D-01
MO Center= 7.7D-01, 2.3D-01, -2.0D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -32.587861 8 C s 159 31.969729 6 C s
188 28.904411 7 C s 304 -28.810292 11 C s
14 -24.222022 1 C s 219 -22.720581 8 C py
43 20.202378 2 C s 189 18.113381 7 C px
246 -16.183180 9 C s 190 -15.235551 7 C py
Vector 98 Occ=0.000000D+00 E= 2.535363D-01
MO Center= 1.3D+00, 2.0D-01, 3.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 37.383916 8 C s 159 -31.525476 6 C s
189 -22.244041 7 C px 219 18.031552 8 C py
304 16.855580 11 C s 190 15.142369 7 C py
275 -13.072845 10 C s 131 11.962012 5 C px
188 -11.245164 7 C s 161 -10.903865 6 C py
Vector 99 Occ=0.000000D+00 E= 2.602133D-01
MO Center= 5.4D-01, -2.2D-03, 1.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 -44.920350 11 C s 188 43.297248 7 C s
219 -19.153765 8 C py 247 -17.032154 9 C px
277 -16.112626 10 C py 159 15.958194 6 C s
14 13.650435 1 C s 246 -12.702961 9 C s
248 -11.092078 9 C py 306 -10.065715 11 C py
Vector 100 Occ=0.000000D+00 E= 2.663859D-01
MO Center= 2.6D-01, -2.6D-01, -1.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 47.834935 7 C s 304 -42.088024 11 C s
217 34.740266 8 C s 160 -20.021487 6 C px
130 -16.484863 5 C s 132 -14.275568 5 C py
276 -14.336831 10 C px 248 -14.158020 9 C py
277 -13.643446 10 C py 247 -13.447380 9 C px
Vector 101 Occ=0.000000D+00 E= 2.729927D-01
MO Center= -1.2D+00, 2.3D-01, -1.8D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 29.517431 8 C s 188 24.563409 7 C s
160 -17.952313 6 C px 130 -16.083101 5 C s
159 -14.640241 6 C s 304 -14.615512 11 C s
131 14.392736 5 C px 43 11.544659 2 C s
189 -10.412223 7 C px 248 -9.722462 9 C py
Vector 102 Occ=0.000000D+00 E= 2.832733D-01
MO Center= 7.4D-01, 1.4D+00, 4.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 17.183729 7 C s 304 -16.904859 11 C s
131 11.493168 5 C px 160 -11.288721 6 C px
43 11.216302 2 C s 190 -11.187560 7 C py
130 -10.358270 5 C s 421 8.884449 18 H s
217 8.569998 8 C s 246 -7.912199 9 C s
Vector 103 Occ=0.000000D+00 E= 2.892057D-01
MO Center= 5.1D-01, -6.6D-01, 3.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 14.958980 7 C s 160 -13.405927 6 C px
131 11.903543 5 C px 217 10.351567 8 C s
304 -10.078878 11 C s 130 -9.388254 5 C s
246 -7.857714 9 C s 247 -7.818086 9 C px
441 6.672707 20 H s 14 -6.440893 1 C s
Vector 104 Occ=0.000000D+00 E= 2.913487D-01
MO Center= -5.7D-01, -3.7D-01, -7.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.503312 2 C s 14 -12.395469 1 C s
39 6.314005 2 C s 44 -5.014213 2 C px
72 -4.325279 3 O s 101 -4.273860 4 O s
15 -3.940705 1 C px 277 3.282991 10 C py
304 2.553638 11 C s 391 -2.404255 15 H s
Vector 105 Occ=0.000000D+00 E= 3.018920D-01
MO Center= -7.3D-01, 2.0D-01, -3.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 7.917338 8 C s 159 -6.691503 6 C s
218 -6.389100 8 C px 160 -6.276221 6 C px
131 5.924705 5 C px 247 4.797529 9 C px
43 4.464718 2 C s 219 4.163467 8 C py
248 -3.998758 9 C py 275 -3.638159 10 C s
Vector 106 Occ=0.000000D+00 E= 3.085726D-01
MO Center= -4.2D-01, -1.3D+00, 2.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 26.389239 1 C s 43 -15.675859 2 C s
159 -15.041136 6 C s 217 12.334146 8 C s
188 -12.072310 7 C s 44 11.480327 2 C px
190 9.309836 7 C py 219 8.395120 8 C py
247 8.420426 9 C px 304 8.225447 11 C s
Vector 107 Occ=0.000000D+00 E= 3.110469D-01
MO Center= 4.6D-01, -2.1D-01, 2.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 43.626642 8 C s 159 -29.526934 6 C s
189 -21.450570 7 C px 160 -17.387200 6 C px
161 -14.538848 6 C py 190 13.299079 7 C py
275 -13.016229 10 C s 219 10.568162 8 C py
130 -10.350816 5 C s 248 -9.931495 9 C py
Vector 108 Occ=0.000000D+00 E= 3.126833D-01
MO Center= 3.0D-01, -1.8D+00, -4.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.884450 1 C s 306 -5.283684 11 C py
304 -5.151006 11 C s 190 -4.909990 7 C py
218 4.928589 8 C px 160 3.589335 6 C px
132 -3.518029 5 C py 248 -3.423932 9 C py
188 3.397588 7 C s 450 -3.203174 21 H s
Vector 109 Occ=0.000000D+00 E= 3.174167D-01
MO Center= -8.3D-01, 5.4D-01, -5.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 23.830914 8 C s 14 22.623187 1 C s
43 -17.846784 2 C s 160 -14.216203 6 C px
159 -12.787902 6 C s 304 -9.896940 11 C s
188 9.833593 7 C s 218 -8.294545 8 C px
130 -7.519600 5 C s 189 -7.546189 7 C px
Vector 110 Occ=0.000000D+00 E= 3.212457D-01
MO Center= -5.4D-01, -9.3D-01, 2.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 10.764975 8 C s 159 -8.426907 6 C s
218 -7.469469 8 C px 160 -7.362330 6 C px
304 7.323747 11 C s 276 -6.164997 10 C px
362 -5.821056 13 O s 247 5.143289 9 C px
101 -5.002508 4 O s 189 -4.750723 7 C px
Vector 111 Occ=0.000000D+00 E= 3.243498D-01
MO Center= -4.6D-01, 7.4D-01, -2.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 29.499507 1 C s 43 -28.793678 2 C s
159 14.697573 6 C s 217 -13.449394 8 C s
218 10.878289 8 C px 160 10.037510 6 C px
131 -9.435248 5 C px 275 8.227841 10 C s
277 -8.061280 10 C py 190 -8.016661 7 C py
Vector 112 Occ=0.000000D+00 E= 3.303634D-01
MO Center= 6.7D-01, -7.8D-01, -2.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 35.407308 8 C s 160 -19.946394 6 C px
159 -19.186035 6 C s 43 -18.446201 2 C s
189 -13.601712 7 C px 218 -13.035483 8 C px
14 11.193078 1 C s 188 10.683401 7 C s
130 -8.628402 5 C s 275 -8.030300 10 C s
Vector 113 Occ=0.000000D+00 E= 3.396357D-01
MO Center= 1.1D-01, 2.9D-01, 3.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 21.684518 1 C s 217 -15.021904 8 C s
188 -14.463585 7 C s 160 12.732242 6 C px
304 12.313647 11 C s 132 11.873498 5 C py
43 -10.924304 2 C s 276 9.805572 10 C px
44 9.156671 2 C px 411 8.565009 17 H s
Vector 114 Occ=0.000000D+00 E= 3.418944D-01
MO Center= 5.3D-01, 4.5D-01, -7.6D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.350030 1 C s 44 10.743224 2 C px
248 -9.090262 9 C py 304 -8.821835 11 C s
43 -7.088465 2 C s 131 6.523380 5 C px
190 -6.498331 7 C py 217 6.403061 8 C s
161 6.035470 6 C py 132 -5.366313 5 C py
Vector 115 Occ=0.000000D+00 E= 3.539479D-01
MO Center= -4.3D-01, -1.1D-02, 6.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.388321 4 O s 131 7.741596 5 C px
276 -6.110987 10 C px 247 5.982377 9 C px
218 -5.819265 8 C px 441 -4.291599 20 H s
132 -3.904310 5 C py 431 3.504805 19 H s
14 3.158120 1 C s 184 -3.055792 7 C s
Vector 116 Occ=0.000000D+00 E= 3.554052D-01
MO Center= -3.2D-01, -3.4D-01, -4.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -17.408440 2 C s 14 17.166010 1 C s
217 -13.076552 8 C s 159 12.013356 6 C s
190 -10.381605 7 C py 362 -7.365880 13 O s
277 -7.177391 10 C py 305 -6.693211 11 C px
275 6.418904 10 C s 160 6.054529 6 C px
Vector 117 Occ=0.000000D+00 E= 3.590740D-01
MO Center= 1.2D+00, -6.1D-01, -4.0D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 23.732328 7 C s 14 -21.206965 1 C s
43 18.629285 2 C s 304 -18.682933 11 C s
217 17.199529 8 C s 248 -11.881801 9 C py
189 -10.537859 7 C px 44 -10.289434 2 C px
130 -9.803832 5 C s 218 7.792286 8 C px
Vector 118 Occ=0.000000D+00 E= 3.646811D-01
MO Center= 1.6D-01, -9.0D-01, 3.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.597458 2 C s 14 -13.534243 1 C s
217 -7.564560 8 C s 190 -7.501911 7 C py
246 -7.299287 9 C s 277 -7.300083 10 C py
188 7.255859 7 C s 101 6.821760 4 O s
130 -5.504410 5 C s 304 -5.398305 11 C s
Vector 119 Occ=0.000000D+00 E= 3.726830D-01
MO Center= 4.0D-01, -6.2D-01, -1.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 21.421380 8 C s 160 -14.054115 6 C px
159 -13.007556 6 C s 362 -12.532746 13 O s
247 12.463678 9 C px 218 -10.688700 8 C px
276 -10.601258 10 C px 219 9.205740 8 C py
304 8.706707 11 C s 441 -8.303605 20 H s
Vector 120 Occ=0.000000D+00 E= 3.832640D-01
MO Center= -4.6D-01, 6.1D-01, -4.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.377813 1 C s 44 11.534772 2 C px
188 -5.747000 7 C s 160 5.609785 6 C px
217 -4.933446 8 C s 271 4.639081 10 C s
43 -3.831092 2 C s 184 -3.437549 7 C s
101 -3.362257 4 O s 102 3.331530 4 O px
Vector 121 Occ=0.000000D+00 E= 3.898775D-01
MO Center= 3.9D-01, 2.6D-01, -1.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 7.716486 5 C px 304 -7.606855 11 C s
218 7.501593 8 C px 44 6.360621 2 C px
271 -6.131205 10 C s 43 5.512433 2 C s
188 5.465493 7 C s 247 -5.440012 9 C px
431 -4.113519 19 H s 130 -4.009047 5 C s
Vector 122 Occ=0.000000D+00 E= 4.013698D-01
MO Center= -1.5D+00, 2.0D-01, 1.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 25.186051 2 C s 14 -21.930583 1 C s
217 -18.754125 8 C s 160 13.220397 6 C px
44 -10.447326 2 C px 159 9.412552 6 C s
362 -9.450846 13 O s 304 8.324680 11 C s
450 7.603775 21 H s 188 -6.664870 7 C s
Vector 123 Occ=0.000000D+00 E= 4.224357D-01
MO Center= 2.0D-01, 3.1D-01, 2.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 17.801981 8 C s 160 -12.506908 6 C px
159 -11.072078 6 C s 190 8.530476 7 C py
44 -8.328847 2 C px 14 -7.425456 1 C s
131 7.235284 5 C px 218 -7.265684 8 C px
188 6.033550 7 C s 276 -5.682876 10 C px
Vector 124 Occ=0.000000D+00 E= 4.278480D-01
MO Center= 2.5D-01, -1.3D+00, 8.2D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.096597 2 C s 159 -12.334887 6 C s
217 11.641407 8 C s 14 -11.086989 1 C s
304 10.224249 11 C s 219 6.911104 8 C py
189 -6.777752 7 C px 190 6.682335 7 C py
276 6.533937 10 C px 101 6.329090 4 O s
Vector 125 Occ=0.000000D+00 E= 4.348315D-01
MO Center= -1.3D+00, 1.9D-01, -1.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 6.926813 5 C px 277 5.014547 10 C py
10 4.870210 1 C s 160 -4.265137 6 C px
155 -4.240574 6 C s 217 3.776827 8 C s
247 3.689278 9 C px 39 3.473524 2 C s
304 3.447049 11 C s 72 -3.213929 3 O s
Vector 126 Occ=0.000000D+00 E= 4.415037D-01
MO Center= 3.1D-02, -3.3D-02, 1.8D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 17.637008 8 C s 188 12.360483 7 C s
160 -10.493867 6 C px 43 -10.077459 2 C s
130 -9.359786 5 C s 159 -8.998562 6 C s
277 -8.964511 10 C py 14 8.336162 1 C s
304 -8.062893 11 C s 126 6.729389 5 C s
Vector 127 Occ=0.000000D+00 E= 4.502392D-01
MO Center= -1.3D+00, 8.0D-01, -1.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 -7.820182 11 C s 188 7.623819 7 C s
72 6.060500 3 O s 131 5.971508 5 C px
217 5.563352 8 C s 10 -5.264476 1 C s
242 -5.287208 9 C s 248 -4.975652 9 C py
362 4.634194 13 O s 160 -4.273317 6 C px
Vector 128 Occ=0.000000D+00 E= 4.545246D-01
MO Center= 8.4D-01, 8.5D-01, 2.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 13.133651 11 C s 188 -10.600178 7 C s
242 6.171157 9 C s 217 -6.119994 8 C s
247 6.051902 9 C px 132 5.052593 5 C py
130 4.659899 5 C s 219 4.516508 8 C py
160 4.423119 6 C px 248 4.382279 9 C py
Vector 129 Occ=0.000000D+00 E= 4.772629D-01
MO Center= 6.7D-02, 5.8D-01, -1.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.828450 1 C s 217 -7.416659 8 C s
43 -6.802256 2 C s 160 4.945614 6 C px
189 4.834923 7 C px 155 4.164299 6 C s
277 -4.102065 10 C py 159 3.840417 6 C s
304 -3.845614 11 C s 72 3.809815 3 O s
Vector 130 Occ=0.000000D+00 E= 4.777441D-01
MO Center= -2.1D-01, 6.7D-02, 1.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.206761 2 C s 14 -10.933170 1 C s
217 -9.440295 8 C s 160 7.687281 6 C px
155 5.622773 6 C s 72 -5.524294 3 O s
131 -5.496617 5 C px 159 5.069882 6 C s
305 4.501874 11 C px 333 -4.323430 12 O s
Vector 131 Occ=0.000000D+00 E= 4.868941D-01
MO Center= 1.2D-01, 2.3D-01, 1.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -29.773177 2 C s 14 29.189297 1 C s
217 25.517683 8 C s 160 -13.102940 6 C px
159 -10.923909 6 C s 44 10.456554 2 C px
188 10.360744 7 C s 304 -9.145753 11 C s
126 8.237993 5 C s 189 -7.088423 7 C px
Vector 132 Occ=0.000000D+00 E= 4.972099D-01
MO Center= 1.4D+00, -1.1D-01, 2.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 15.065466 11 C s 43 13.988867 2 C s
14 -10.810108 1 C s 188 -10.760471 7 C s
300 8.248475 11 C s 247 6.139244 9 C px
131 5.948966 5 C px 333 -5.702795 12 O s
126 -5.633137 5 C s 132 4.945388 5 C py
Vector 133 Occ=0.000000D+00 E= 5.046631D-01
MO Center= 5.5D-01, 3.6D-01, 3.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 20.392459 8 C s 159 -17.694085 6 C s
43 -11.042115 2 C s 300 10.433842 11 C s
14 9.958147 1 C s 189 -9.052411 7 C px
190 7.911510 7 C py 219 7.653074 8 C py
304 7.597194 11 C s 160 -7.461915 6 C px
Vector 134 Occ=0.000000D+00 E= 5.079670D-01
MO Center= -2.8D-01, 3.1D-01, 1.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.537428 1 C s 43 -10.072274 2 C s
217 8.878209 8 C s 126 -8.001982 5 C s
159 -5.658575 6 C s 161 -5.597667 6 C py
190 5.375519 7 C py 277 -4.743211 10 C py
188 4.195486 7 C s 44 4.161694 2 C px
Vector 135 Occ=0.000000D+00 E= 5.169573D-01
MO Center= -4.8D-01, 6.6D-01, 1.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 22.008448 7 C s 304 -15.146357 11 C s
217 12.296174 8 C s 14 -10.940452 1 C s
43 9.925758 2 C s 160 -9.608822 6 C px
130 -9.560046 5 C s 131 8.482919 5 C px
10 -8.001014 1 C s 246 -7.828312 9 C s
Vector 136 Occ=0.000000D+00 E= 5.336121D-01
MO Center= 1.5D+00, 3.2D-01, 2.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 12.658334 9 C s 213 -9.522415 8 C s
184 7.255494 7 C s 271 -7.063222 10 C s
155 -6.445283 6 C s 101 6.268908 4 O s
131 6.176529 5 C px 190 -5.651391 7 C py
218 5.492268 8 C px 160 -5.202551 6 C px
Vector 137 Occ=0.000000D+00 E= 5.372411D-01
MO Center= -2.5D-01, 2.4D-01, 3.5D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 16.089046 11 C s 188 -13.283461 7 C s
39 8.147409 2 C s 219 6.847255 8 C py
14 -6.069501 1 C s 247 5.688361 9 C px
159 -5.337183 6 C s 10 -4.850292 1 C s
246 4.184058 9 C s 132 4.143127 5 C py
Vector 138 Occ=0.000000D+00 E= 5.469744D-01
MO Center= -1.7D+00, 2.9D-01, -2.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 8.032152 7 C s 304 -7.947311 11 C s
10 -6.203761 1 C s 159 5.293452 6 C s
219 -4.322734 8 C py 300 -3.686860 11 C s
247 -3.604041 9 C px 11 2.896436 1 C px
246 -2.792150 9 C s 189 2.738833 7 C px
Vector 139 Occ=0.000000D+00 E= 5.534948D-01
MO Center= -2.7D-01, 6.1D-01, -2.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.484675 1 C s 14 -5.758241 1 C s
131 -5.169575 5 C px 184 -4.090449 7 C s
44 -3.946617 2 C px 126 -3.867553 5 C s
217 -3.721401 8 C s 43 3.436544 2 C s
130 3.266665 5 C s 155 3.247435 6 C s
Vector 140 Occ=0.000000D+00 E= 5.541955D-01
MO Center= -2.2D+00, 7.3D-01, 5.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 -9.727511 11 C s 188 9.564053 7 C s
159 5.814511 6 C s 219 -4.733880 8 C py
39 -4.400821 2 C s 10 4.308232 1 C s
247 -4.052048 9 C px 275 3.406268 10 C s
380 -3.418303 14 H s 248 -3.317628 9 C py
Vector 141 Occ=0.000000D+00 E= 5.616091D-01
MO Center= -4.1D-02, 3.2D-01, 2.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 21.448340 8 C s 159 -16.713524 6 C s
39 -11.329399 2 C s 189 -10.410056 7 C px
14 8.010073 1 C s 275 -7.054909 10 C s
190 6.898556 7 C py 219 6.909710 8 C py
300 6.929933 11 C s 161 -6.681256 6 C py
Vector 142 Occ=0.000000D+00 E= 5.655345D-01
MO Center= 1.1D+00, 4.9D-01, 6.7D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 14.990221 11 C s 188 -11.308981 7 C s
14 -8.507140 1 C s 159 -8.271320 6 C s
219 7.028463 8 C py 10 -5.697274 1 C s
217 5.681781 8 C s 44 -5.394583 2 C px
246 5.154289 9 C s 189 -5.093772 7 C px
Vector 143 Occ=0.000000D+00 E= 5.782040D-01
MO Center= -1.3D+00, 4.5D-01, 5.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 21.637270 8 C s 39 14.158190 2 C s
188 11.229292 7 C s 159 -10.773891 6 C s
160 -10.495693 6 C px 189 -8.524268 7 C px
161 -7.886849 6 C py 14 -6.844677 1 C s
450 -6.516882 21 H s 10 -6.421294 1 C s
Vector 144 Occ=0.000000D+00 E= 5.840971D-01
MO Center= -1.2D+00, 7.0D-01, -9.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.880931 1 C s 126 7.809122 5 C s
217 -7.632984 8 C s 39 -6.197896 2 C s
159 5.382435 6 C s 44 5.354279 2 C px
277 -5.090977 10 C py 190 -4.493259 7 C py
219 -3.579495 8 C py 189 3.513427 7 C px
Vector 145 Occ=0.000000D+00 E= 5.986321D-01
MO Center= 6.7D-01, 1.1D+00, 2.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 12.025511 7 C s 43 11.635777 2 C s
304 -11.594636 11 C s 14 -10.656969 1 C s
155 9.988476 6 C s 184 -9.554779 7 C s
159 6.600925 6 C s 213 6.407109 8 C s
219 -5.811760 8 C py 271 -5.493396 10 C s
Vector 146 Occ=0.000000D+00 E= 6.071482D-01
MO Center= 4.9D-01, 4.0D-01, 2.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 6.693740 11 C s 217 5.633758 8 C s
43 5.539154 2 C s 131 5.372680 5 C px
44 4.642738 2 C px 304 -3.912438 11 C s
218 3.301519 8 C px 160 -3.217682 6 C px
132 -3.080413 5 C py 188 2.743309 7 C s
Vector 147 Occ=0.000000D+00 E= 6.129940D-01
MO Center= 5.2D-01, 2.5D-01, 5.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.421508 1 C s 39 5.355613 2 C s
300 -5.350656 11 C s 43 -4.949526 2 C s
44 4.926926 2 C px 242 4.820984 9 C s
184 -4.773639 7 C s 159 -4.542993 6 C s
126 -4.176264 5 C s 218 -3.910273 8 C px
Vector 148 Occ=0.000000D+00 E= 6.254195D-01
MO Center= 1.3D+00, 7.3D-01, 2.1D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 11.464833 8 C s 159 -9.602995 6 C s
43 -7.370922 2 C s 213 -6.853343 8 C s
304 6.276693 11 C s 219 5.451964 8 C py
189 -5.414002 7 C px 39 -5.229399 2 C s
126 -5.245296 5 C s 184 5.165733 7 C s
Vector 149 Occ=0.000000D+00 E= 6.324436D-01
MO Center= 4.9D-01, 2.0D-01, 3.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.823202 1 C s 43 -11.610886 2 C s
213 -10.898841 8 C s 217 10.782567 8 C s
184 8.941598 7 C s 242 7.445079 9 C s
160 -7.056939 6 C px 450 -6.826201 21 H s
271 -5.703917 10 C s 155 5.299412 6 C s
Vector 150 Occ=0.000000D+00 E= 6.363087D-01
MO Center= -9.9D-02, 2.1D-01, 8.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.389024 1 C s 14 7.955128 1 C s
126 7.985086 5 C s 184 6.930044 7 C s
39 -6.604143 2 C s 155 -6.566667 6 C s
300 4.819478 11 C s 43 -4.582267 2 C s
159 -4.131144 6 C s 213 -4.057160 8 C s
Vector 151 Occ=0.000000D+00 E= 6.399848D-01
MO Center= 3.2D-01, 1.6D-01, 6.8D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.282448 1 C s 43 -13.108263 2 C s
304 -10.569632 11 C s 188 10.469819 7 C s
300 -7.182587 11 C s 217 6.821118 8 C s
39 -6.345057 2 C s 44 5.104811 2 C px
450 -5.054750 21 H s 362 4.986603 13 O s
Vector 152 Occ=0.000000D+00 E= 6.443168D-01
MO Center= 1.2D+00, 8.0D-01, 5.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 11.708053 11 C s 131 9.627301 5 C px
159 -9.367762 6 C s 190 9.371512 7 C py
247 7.848315 9 C px 188 -7.214858 7 C s
218 -6.867858 8 C px 160 -6.452552 6 C px
43 5.650760 2 C s 217 5.439766 8 C s
Vector 153 Occ=0.000000D+00 E= 6.493521D-01
MO Center= 2.6D-01, 3.3D-01, 1.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.905511 1 C s 43 -13.411247 2 C s
159 11.940826 6 C s 304 -11.933617 11 C s
217 -10.778019 8 C s 190 -10.426559 7 C py
160 8.128583 6 C px 10 6.843576 1 C s
213 6.763459 8 C s 155 -6.695078 6 C s
Vector 154 Occ=0.000000D+00 E= 6.565187D-01
MO Center= -1.0D+00, 6.0D-01, -1.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 26.668009 1 C s 43 -17.678311 2 C s
217 9.774357 8 C s 159 -9.335109 6 C s
44 8.158388 2 C px 188 -7.795180 7 C s
190 7.552116 7 C py 10 7.388944 1 C s
304 6.652743 11 C s 160 -5.924026 6 C px
Vector 155 Occ=0.000000D+00 E= 6.706948D-01
MO Center= 1.3D+00, 1.0D+00, 2.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 10.468330 8 C px 14 9.454365 1 C s
161 -9.280021 6 C py 184 -7.403031 7 C s
304 -7.007946 11 C s 188 6.449122 7 C s
242 6.340736 9 C s 247 -6.115400 9 C px
43 -5.493788 2 C s 430 -5.319289 19 H s
Vector 156 Occ=0.000000D+00 E= 6.734762D-01
MO Center= 6.7D-01, -2.4D-02, -4.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 12.705057 8 C s 43 12.545202 2 C s
14 -10.963120 1 C s 159 -7.375685 6 C s
189 -7.204023 7 C px 160 -6.644981 6 C px
248 -5.881492 9 C py 242 5.576472 9 C s
131 5.538974 5 C px 126 -5.455553 5 C s
Vector 157 Occ=0.000000D+00 E= 6.766915D-01
MO Center= 1.0D+00, -1.5D-01, 2.9D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.587814 1 C s 217 13.143050 8 C s
159 -10.118284 6 C s 39 -9.635100 2 C s
219 9.436154 8 C py 189 -9.051176 7 C px
126 -7.863275 5 C s 43 -7.759627 2 C s
247 7.428851 9 C px 131 7.367978 5 C px
Vector 158 Occ=0.000000D+00 E= 6.785629D-01
MO Center= 3.7D-01, 6.7D-01, -2.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 17.109435 8 C s 159 -12.576690 6 C s
213 -11.403657 8 C s 189 -9.442742 7 C px
155 6.070731 6 C s 160 -5.503547 6 C px
39 5.327526 2 C s 132 -5.324977 5 C py
219 5.268817 8 C py 275 -4.970321 10 C s
Vector 159 Occ=0.000000D+00 E= 6.928278D-01
MO Center= 1.1D+00, 5.0D-02, 2.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 14.033006 5 C s 188 10.325125 7 C s
242 9.265412 9 C s 300 9.235215 11 C s
248 -8.267759 9 C py 184 -7.825630 7 C s
43 -7.326221 2 C s 304 -7.026622 11 C s
218 -6.862853 8 C px 276 -6.532020 10 C px
Vector 160 Occ=0.000000D+00 E= 6.947446D-01
MO Center= 6.2D-01, 5.6D-01, -8.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.447708 1 C s 43 -12.572045 2 C s
155 6.878514 6 C s 44 5.581496 2 C px
213 -4.835140 8 C s 131 -4.595592 5 C px
161 4.421230 6 C py 218 -4.020747 8 C px
184 -3.989256 7 C s 271 3.918985 10 C s
Vector 161 Occ=0.000000D+00 E= 7.025918D-01
MO Center= 7.7D-01, 7.0D-01, 2.1D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -6.313507 8 C s 155 5.796255 6 C s
126 -4.848859 5 C s 271 4.372803 10 C s
131 -4.320894 5 C px 450 4.149251 21 H s
39 -4.100150 2 C s 188 -3.782194 7 C s
300 -3.716184 11 C s 10 3.534999 1 C s
Vector 162 Occ=0.000000D+00 E= 7.092430D-01
MO Center= 9.3D-01, -2.0D-01, 3.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 16.559281 11 C s 362 -9.815744 13 O s
242 9.693449 9 C s 271 -9.684994 10 C s
184 -9.546031 7 C s 450 6.768469 21 H s
277 -5.780261 10 C py 190 -5.207749 7 C py
126 -4.455709 5 C s 296 -4.330138 11 C s
Vector 163 Occ=0.000000D+00 E= 7.190086D-01
MO Center= 1.2D+00, 5.9D-02, 1.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 18.710908 8 C s 160 -15.137393 6 C px
188 14.469567 7 C s 213 -10.651160 8 C s
304 -10.622638 11 C s 130 -10.034843 5 C s
300 -9.614557 11 C s 276 -8.810716 10 C px
159 -8.465142 6 C s 218 -8.397957 8 C px
Vector 164 Occ=0.000000D+00 E= 7.254906D-01
MO Center= 4.4D-02, 1.4D-01, -8.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.355345 2 C s 126 5.054858 5 C s
271 5.021493 10 C s 155 -4.427136 6 C s
131 4.397299 5 C px 362 4.394315 13 O s
184 3.979812 7 C s 217 3.709920 8 C s
450 -3.466242 21 H s 10 -3.384934 1 C s
Vector 165 Occ=0.000000D+00 E= 7.416553D-01
MO Center= -3.2D-01, 4.3D-02, 2.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.824891 1 C s 43 -9.118453 2 C s
304 -8.388314 11 C s 188 6.801672 7 C s
10 -6.133395 1 C s 271 5.955979 10 C s
242 -5.733556 9 C s 217 5.157311 8 C s
362 4.716479 13 O s 160 -4.463500 6 C px
Vector 166 Occ=0.000000D+00 E= 7.522924D-01
MO Center= 6.2D-01, -1.2D-01, -8.2D-03, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.766327 2 C s 131 7.206217 5 C px
271 -6.162197 10 C s 155 5.380321 6 C s
10 -4.067391 1 C s 242 -3.918477 9 C s
130 -3.739024 5 C s 159 -3.746943 6 C s
217 3.701672 8 C s 301 3.691389 11 C px
Vector 167 Occ=0.000000D+00 E= 7.559860D-01
MO Center= 1.2D+00, -7.5D-02, 1.3D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.015675 1 C s 43 -7.006602 2 C s
217 -6.275100 8 C s 271 -5.392230 10 C s
450 5.078122 21 H s 160 4.935504 6 C px
188 -3.657602 7 C s 159 3.056525 6 C s
302 3.004479 11 C py 44 2.817256 2 C px
Vector 168 Occ=0.000000D+00 E= 7.644247D-01
MO Center= 4.4D-01, -8.7D-01, 2.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 8.536546 11 C s 188 -7.851893 7 C s
14 7.708386 1 C s 302 -7.498513 11 C py
184 6.380646 7 C s 273 -6.003892 10 C py
272 -5.578029 10 C px 43 -5.413369 2 C s
243 -5.062321 9 C px 215 -4.434499 8 C py
Vector 169 Occ=0.000000D+00 E= 7.744996D-01
MO Center= -6.5D-01, 1.5D-01, 1.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 20.783765 8 C s 159 -13.880623 6 C s
10 -13.471905 1 C s 160 -13.078222 6 C px
190 9.688887 7 C py 39 8.712234 2 C s
304 8.328215 11 C s 218 -8.027950 8 C px
189 -7.608087 7 C px 219 7.478929 8 C py
Vector 170 Occ=0.000000D+00 E= 7.845303D-01
MO Center= -5.5D-01, 3.9D-01, 8.5D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 8.727507 7 C s 304 -8.206728 11 C s
242 7.952651 9 C s 126 7.904592 5 C s
271 -7.123655 10 C s 213 -5.403391 8 C s
132 -5.218265 5 C py 190 -5.238674 7 C py
276 -5.020017 10 C px 39 -4.958675 2 C s
Vector 171 Occ=0.000000D+00 E= 8.007673D-01
MO Center= 1.3D+00, 6.9D-01, 2.8D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.653743 5 C s 242 10.525590 9 C s
159 9.631914 6 C s 188 8.020626 7 C s
271 -7.973799 10 C s 304 -7.929162 11 C s
184 7.360876 7 C s 39 7.291249 2 C s
155 -7.036205 6 C s 217 -6.349920 8 C s
Vector 172 Occ=0.000000D+00 E= 8.032114D-01
MO Center= 1.0D+00, 2.9D-01, 1.6D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -10.302535 6 C s 126 9.802015 5 C s
271 -8.113106 10 C s 14 -5.758466 1 C s
188 5.519728 7 C s 184 5.444905 7 C s
159 5.238942 6 C s 247 -5.131425 9 C px
304 -4.803973 11 C s 213 -4.771620 8 C s
Vector 173 Occ=0.000000D+00 E= 8.226463D-01
MO Center= 5.9D-01, 5.9D-01, 2.1D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 17.695307 8 C s 126 13.266940 5 C s
159 -10.447354 6 C s 160 -10.441402 6 C px
101 -9.972522 4 O s 39 8.552074 2 C s
189 -8.107073 7 C px 10 -6.758275 1 C s
271 -6.759478 10 C s 14 -6.638034 1 C s
Vector 174 Occ=0.000000D+00 E= 8.407252D-01
MO Center= -4.9D-01, 8.9D-02, 5.8D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -9.523664 10 C s 101 8.843745 4 O s
217 8.655575 8 C s 160 -5.580824 6 C px
39 -5.528826 2 C s 10 4.389281 1 C s
43 -4.241739 2 C s 185 4.183808 7 C px
41 4.084545 2 C py 156 3.965191 6 C px
Vector 175 Occ=0.000000D+00 E= 8.611141D-01
MO Center= -1.1D+00, 1.5D-01, 3.1D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.288396 2 C s 14 -6.762329 1 C s
188 5.499645 7 C s 10 5.134897 1 C s
300 -4.071395 11 C s 304 -3.790195 11 C s
40 3.487381 2 C px 271 3.409221 10 C s
242 -3.229839 9 C s 450 -2.898963 21 H s
Vector 176 Occ=0.000000D+00 E= 8.664186D-01
MO Center= -6.5D-02, -3.0D-01, 1.7D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 14.592301 8 C s 188 12.178684 7 C s
304 -10.354739 11 C s 43 -10.173352 2 C s
39 -9.335130 2 C s 160 -8.966770 6 C px
362 8.929102 13 O s 301 7.287167 11 C px
10 7.008583 1 C s 300 -4.938017 11 C s
Vector 177 Occ=0.000000D+00 E= 8.747377D-01
MO Center= -1.9D+00, 4.7D-02, -9.0D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.534461 2 C s 10 5.924082 1 C s
450 5.713404 21 H s 101 -5.437089 4 O s
14 -5.318740 1 C s 362 -4.968227 13 O s
131 4.791361 5 C px 155 3.708828 6 C s
40 3.486631 2 C px 104 3.304945 4 O pz
Vector 178 Occ=0.000000D+00 E= 8.871608D-01
MO Center= -1.1D+00, 2.8D-01, -5.1D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 -8.205799 10 C px 128 8.066915 5 C py
155 -6.613061 6 C s 217 6.602912 8 C s
242 5.615053 9 C s 159 -4.931064 6 C s
304 4.594718 11 C s 300 4.419688 11 C s
160 -4.048837 6 C px 184 3.845412 7 C s
Vector 179 Occ=0.000000D+00 E= 8.920726D-01
MO Center= 3.8D-01, -4.2D-01, 2.4D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -5.287850 8 C s 155 5.230475 6 C s
14 4.883633 1 C s 159 3.782017 6 C s
160 3.766453 6 C px 271 3.629980 10 C s
126 -3.611512 5 C s 301 3.500811 11 C px
128 -3.463790 5 C py 44 3.382622 2 C px
Vector 180 Occ=0.000000D+00 E= 8.992698D-01
MO Center= 6.9D-01, 2.4D-01, 1.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 14.330263 10 C s 155 -8.260309 6 C s
300 -7.679888 11 C s 126 5.543881 5 C s
242 -5.360297 9 C s 243 5.221560 9 C px
273 -4.754449 10 C py 301 -4.709065 11 C px
131 -4.165614 5 C px 186 -4.069071 7 C py
Vector 181 Occ=0.000000D+00 E= 9.387051D-01
MO Center= 1.9D-01, 2.0D-01, 1.7D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 10.044006 8 C s 271 9.396781 10 C s
14 7.770761 1 C s 155 -7.754214 6 C s
43 -6.923672 2 C s 39 -6.557312 2 C s
128 5.839427 5 C py 101 5.374748 4 O s
188 5.380116 7 C s 160 -5.215480 6 C px
Vector 182 Occ=0.000000D+00 E= 9.557763D-01
MO Center= -8.1D-01, -5.1D-02, 8.4D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 7.404681 8 C s 188 6.475709 7 C s
160 -5.826260 6 C px 131 5.393045 5 C px
304 -4.561719 11 C s 101 -4.276400 4 O s
130 -4.046215 5 C s 276 -3.871221 10 C px
132 -3.654249 5 C py 242 3.600094 9 C s
Vector 183 Occ=0.000000D+00 E= 9.587624D-01
MO Center= 2.5D-01, 3.3D-01, 2.2D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.455047 4 O s 272 5.673234 10 C px
242 -5.609727 9 C s 14 5.366903 1 C s
243 5.092784 9 C px 128 -4.938268 5 C py
156 -4.838089 6 C px 127 4.486724 5 C px
214 -4.340623 8 C px 304 -4.206432 11 C s
Vector 184 Occ=0.000000D+00 E= 9.682893D-01
MO Center= -3.5D-01, 5.4D-01, 2.6D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.670853 5 C s 273 -7.537685 10 C py
127 6.756710 5 C px 271 -5.976488 10 C s
272 5.067524 10 C px 128 -4.936606 5 C py
188 4.397134 7 C s 362 -4.381912 13 O s
304 -3.638150 11 C s 450 3.406914 21 H s
Vector 185 Occ=0.000000D+00 E= 9.823846D-01
MO Center= 5.4D-01, 3.0D-01, 1.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -7.573571 9 C s 126 7.493788 5 C s
272 6.270663 10 C px 217 5.039856 8 C s
213 4.936463 8 C s 243 4.428335 9 C px
101 -3.997318 4 O s 188 3.761861 7 C s
160 -3.698239 6 C px 214 -3.670623 8 C px
Vector 186 Occ=0.000000D+00 E= 9.860145D-01
MO Center= -1.2D-01, 6.1D-01, 1.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.104557 5 C s 43 -7.328861 2 C s
14 6.671621 1 C s 271 -5.808559 10 C s
242 -5.447764 9 C s 128 -5.111613 5 C py
272 5.086960 10 C px 156 -4.129515 6 C px
217 4.141071 8 C s 159 -4.029569 6 C s
Vector 187 Occ=0.000000D+00 E= 1.013475D+00
MO Center= 2.1D-01, -4.1D-01, 1.5D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 10.518972 10 C px 188 7.003033 7 C s
301 -6.214732 11 C px 128 -6.085033 5 C py
101 -5.721894 4 O s 304 -5.651825 11 C s
243 5.606730 9 C px 126 5.353966 5 C s
242 -5.256226 9 C s 362 -5.274306 13 O s
Vector 188 Occ=0.000000D+00 E= 1.025663D+00
MO Center= -1.2D+00, 9.4D-02, 2.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.194336 2 C s 14 -6.856783 1 C s
39 5.058250 2 C s 300 4.523515 11 C s
126 4.310175 5 C s 101 -3.913541 4 O s
272 3.873227 10 C px 304 -3.890510 11 C s
159 3.828322 6 C s 190 -3.777976 7 C py
Vector 189 Occ=0.000000D+00 E= 1.028549D+00
MO Center= 4.3D-01, -2.0D-02, 1.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.085880 7 C s 213 -4.520725 8 C s
271 -4.385579 10 C s 242 4.063642 9 C s
300 4.069842 11 C s 214 3.645907 8 C px
155 -2.963747 6 C s 186 -2.960863 7 C py
243 -2.758466 9 C px 329 -2.388811 12 O s
Vector 190 Occ=0.000000D+00 E= 1.033548D+00
MO Center= -1.7D-01, -3.2D-01, 3.8D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 14.097095 10 C s 184 -10.006656 7 C s
126 -8.043108 5 C s 213 7.490706 8 C s
155 6.367845 6 C s 300 -6.101891 11 C s
304 -5.730752 11 C s 43 -5.504201 2 C s
242 -5.325018 9 C s 186 4.872206 7 C py
Vector 191 Occ=0.000000D+00 E= 1.036847D+00
MO Center= -2.0D-01, 2.9D-01, 7.7D-03, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 11.805317 5 C s 272 10.615927 10 C px
128 -8.665469 5 C py 242 -8.619717 9 C s
273 -8.099723 10 C py 155 6.613520 6 C s
184 -5.751697 7 C s 301 -4.193748 11 C px
243 3.606808 9 C px 186 3.520044 7 C py
Vector 192 Occ=0.000000D+00 E= 1.063998D+00
MO Center= 5.4D-01, 1.5D-01, 4.3D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.086282 5 C s 39 3.832574 2 C s
101 -3.544624 4 O s 300 -3.142984 11 C s
97 -2.606261 4 O s 155 -2.555307 6 C s
217 2.247056 8 C s 333 2.144987 12 O s
273 -2.110966 10 C py 131 1.985689 5 C px
Vector 193 Occ=0.000000D+00 E= 1.066332D+00
MO Center= 1.0D+00, -4.7D-01, 9.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 4.905366 10 C s 300 -3.771922 11 C s
217 3.260621 8 C s 101 -3.193252 4 O s
184 -2.420637 7 C s 243 2.058314 9 C px
10 2.007401 1 C s 362 1.968540 13 O s
245 1.862831 9 C pz 274 -1.856492 10 C pz
Vector 194 Occ=0.000000D+00 E= 1.081512D+00
MO Center= -9.0D-01, -2.5D-01, 1.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 5.803293 5 C px 213 4.433663 8 C s
155 3.212210 6 C s 271 -2.877846 10 C s
272 -2.823573 10 C px 184 -2.808722 7 C s
159 -2.727712 6 C s 160 -2.710486 6 C px
44 2.658756 2 C px 12 2.617593 1 C py
Vector 195 Occ=0.000000D+00 E= 1.090140D+00
MO Center= 9.2D-01, 4.0D-01, 2.3D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.410969 1 C s 43 -8.246931 2 C s
271 -6.396242 10 C s 242 6.346533 9 C s
304 -4.656784 11 C s 44 4.457852 2 C px
126 3.956804 5 C s 155 3.648432 6 C s
358 -3.449232 13 O s 329 -2.492051 12 O s
Vector 196 Occ=0.000000D+00 E= 1.095474D+00
MO Center= 1.6D-01, -9.0D-01, -2.0D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 13.797295 8 C s 242 -11.792785 9 C s
159 -9.894196 6 C s 300 9.761800 11 C s
272 8.037945 10 C px 160 -6.619096 6 C px
189 -6.390969 7 C px 219 4.747098 8 C py
273 4.445456 10 C py 243 4.221858 9 C px
Vector 197 Occ=0.000000D+00 E= 1.100805D+00
MO Center= 2.6D-01, 6.5D-01, -2.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 12.692210 5 C s 155 -7.736711 6 C s
184 6.681509 7 C s 43 -6.205019 2 C s
14 6.127493 1 C s 213 -5.515605 8 C s
271 -5.304511 10 C s 273 -3.718766 10 C py
72 -3.651322 3 O s 44 3.624015 2 C px
Vector 198 Occ=0.000000D+00 E= 1.109312D+00
MO Center= -2.9D-01, 7.6D-01, -2.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.713775 5 C s 271 -5.868564 10 C s
72 -4.443789 3 O s 217 -4.176523 8 C s
184 3.884957 7 C s 14 3.571512 1 C s
159 3.345066 6 C s 155 -3.277472 6 C s
44 2.932164 2 C px 189 2.855892 7 C px
Vector 199 Occ=0.000000D+00 E= 1.118043D+00
MO Center= -9.5D-01, 6.7D-01, -3.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.558398 5 C s 273 -6.537636 10 C py
127 5.916137 5 C px 217 -4.688284 8 C s
300 -4.449870 11 C s 159 4.404853 6 C s
72 4.346838 3 O s 304 -4.039406 11 C s
155 -3.919898 6 C s 39 -3.489912 2 C s
Vector 200 Occ=0.000000D+00 E= 1.122402D+00
MO Center= -1.8D-01, 5.1D-01, -1.6D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.255593 5 C s 273 -8.602848 10 C py
271 -8.502703 10 C s 127 8.263336 5 C px
43 -7.896856 2 C s 300 -7.156807 11 C s
155 -6.668396 6 C s 14 6.477511 1 C s
157 4.307643 6 C py 362 -3.049996 13 O s
Vector 201 Occ=0.000000D+00 E= 1.135176D+00
MO Center= -1.3D-01, 1.1D-01, 3.3D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -21.943544 9 C s 213 21.271138 8 C s
184 -18.934070 7 C s 155 17.661790 6 C s
271 14.077402 10 C s 126 -10.594456 5 C s
214 -10.063992 8 C px 244 -8.460251 9 C py
186 8.342084 7 C py 127 -7.863785 5 C px
Vector 202 Occ=0.000000D+00 E= 1.143019D+00
MO Center= -5.6D-01, 1.0D+00, -3.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.943603 7 C s 10 -6.305941 1 C s
155 -5.998527 6 C s 126 5.754172 5 C s
188 4.738567 7 C s 271 -4.647372 10 C s
304 -4.081434 11 C s 213 -3.819702 8 C s
130 -3.498961 5 C s 131 3.439381 5 C px
Vector 203 Occ=0.000000D+00 E= 1.146739D+00
MO Center= -6.2D-02, -1.1D+00, -8.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -15.851818 7 C s 155 15.427645 6 C s
242 -15.220382 9 C s 213 14.985176 8 C s
271 8.412185 10 C s 126 -7.634974 5 C s
214 -7.272718 8 C px 186 6.699105 7 C py
272 5.446490 10 C px 244 -5.119461 9 C py
Vector 204 Occ=0.000000D+00 E= 1.152765D+00
MO Center= -2.7D-01, -9.0D-01, 6.9D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 10.443064 13 O s 217 8.986322 8 C s
304 8.793421 11 C s 159 -8.378515 6 C s
272 -6.368601 10 C px 126 -5.569089 5 C s
271 5.460880 10 C s 128 4.990880 5 C py
189 -4.744762 7 C px 219 4.359075 8 C py
Vector 205 Occ=0.000000D+00 E= 1.164283D+00
MO Center= 4.2D-01, -2.7D-01, -1.0D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 13.390554 11 C s 213 -11.184960 8 C s
155 -11.076613 6 C s 271 -7.979649 10 C s
242 7.824506 9 C s 126 5.750142 5 C s
214 5.340239 8 C px 43 5.176008 2 C s
184 5.166229 7 C s 273 4.561869 10 C py
Vector 206 Occ=0.000000D+00 E= 1.173646D+00
MO Center= -1.5D+00, 5.0D-01, -1.8D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 11.938475 5 C s 242 10.413192 9 C s
213 -8.806655 8 C s 155 -8.338708 6 C s
217 7.257061 8 C s 39 5.608370 2 C s
160 -4.943915 6 C px 271 -4.670976 10 C s
244 4.600862 9 C py 159 -4.292013 6 C s
Vector 207 Occ=0.000000D+00 E= 1.177652D+00
MO Center= 2.5D-01, -1.7D+00, -1.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 10.710734 6 C s 184 -8.421200 7 C s
271 7.566277 10 C s 213 7.022726 8 C s
242 -6.164848 9 C s 333 -6.146915 12 O s
217 5.452299 8 C s 305 5.336437 11 C px
362 4.849733 13 O s 159 -4.309217 6 C s
Vector 208 Occ=0.000000D+00 E= 1.190879D+00
MO Center= -4.5D-01, -4.8D-01, -1.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 15.070312 6 C s 126 -12.205675 5 C s
242 -12.160460 9 C s 213 11.486853 8 C s
184 -11.275250 7 C s 271 9.637518 10 C s
157 -6.571820 6 C py 186 6.214288 7 C py
188 -5.768499 7 C s 214 -5.064117 8 C px
Vector 209 Occ=0.000000D+00 E= 1.197983D+00
MO Center= 2.3D-01, -1.1D+00, -3.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 21.153298 9 C s 155 -19.094196 6 C s
184 16.804358 7 C s 271 -14.577161 10 C s
213 -12.690656 8 C s 126 9.840013 5 C s
127 8.344875 5 C px 272 -8.174547 10 C px
243 -7.170632 9 C px 304 6.977003 11 C s
Vector 210 Occ=0.000000D+00 E= 1.201580D+00
MO Center= 8.7D-01, -2.1D-01, 6.7D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -6.555136 10 C s 242 6.341163 9 C s
184 5.723033 7 C s 213 5.194552 8 C s
156 -4.302875 6 C px 155 -4.265361 6 C s
243 -4.250525 9 C px 238 -3.683912 9 C s
273 -3.205592 10 C py 215 -3.108596 8 C py
Vector 211 Occ=0.000000D+00 E= 1.209303D+00
MO Center= -1.2D-02, -1.4D-01, -9.0D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -11.413023 9 C s 155 10.422166 6 C s
271 -6.514888 10 C s 272 6.466082 10 C px
128 -5.338400 5 C py 39 -5.189969 2 C s
304 -4.636083 11 C s 14 -4.533933 1 C s
43 4.426610 2 C s 126 -4.286316 5 C s
Vector 212 Occ=0.000000D+00 E= 1.221534D+00
MO Center= -1.4D+00, 6.8D-01, -2.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.416882 1 C s 43 -12.350652 2 C s
217 8.990357 8 C s 126 7.774599 5 C s
184 7.706477 7 C s 271 -6.255853 10 C s
273 -5.333835 10 C py 128 -5.198695 5 C py
159 -4.652018 6 C s 68 -4.523581 3 O s
Vector 213 Occ=0.000000D+00 E= 1.227054D+00
MO Center= 4.6D-01, 4.6D-01, 1.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 22.910347 5 C s 213 -23.006171 8 C s
184 17.647461 7 C s 273 -10.355759 10 C py
242 9.411063 9 C s 214 8.257407 8 C px
186 -8.027260 7 C py 244 7.950988 9 C py
271 -7.555325 10 C s 155 -6.817073 6 C s
Vector 214 Occ=0.000000D+00 E= 1.237440D+00
MO Center= -4.6D-01, 6.6D-01, 3.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.711191 1 C s 126 8.793270 5 C s
300 -8.444192 11 C s 43 -6.302337 2 C s
217 5.684767 8 C s 213 -5.430391 8 C s
44 4.794656 2 C px 271 4.121182 10 C s
184 -4.080580 7 C s 242 3.903802 9 C s
Vector 215 Occ=0.000000D+00 E= 1.237843D+00
MO Center= -4.2D-01, 1.9D-01, -7.5D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 25.321075 10 C s 126 -21.426456 5 C s
184 -20.724408 7 C s 213 20.696627 8 C s
155 17.950812 6 C s 242 -16.210262 9 C s
214 -8.991929 8 C px 127 -7.442619 5 C px
186 7.221872 7 C py 244 -7.177568 9 C py
Vector 216 Occ=0.000000D+00 E= 1.252343D+00
MO Center= -2.4D-01, 3.8D-01, -1.1D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 17.154632 5 C s 273 -13.770679 10 C py
300 -12.123474 11 C s 155 -9.494645 6 C s
213 -8.797520 8 C s 127 8.204373 5 C px
242 7.218898 9 C s 39 -6.978472 2 C s
302 -6.287395 11 C py 188 6.179038 7 C s
Vector 217 Occ=0.000000D+00 E= 1.270095D+00
MO Center= -4.2D-01, -1.3D-02, 3.1D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.672279 8 C s 126 5.140457 5 C s
217 -4.666784 8 C s 159 4.278453 6 C s
450 -4.197488 21 H s 10 -3.981894 1 C s
304 -3.894416 11 C s 300 -3.629472 11 C s
128 -3.425089 5 C py 188 3.080743 7 C s
Vector 218 Occ=0.000000D+00 E= 1.275453D+00
MO Center= 4.4D-01, 5.9D-01, 1.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 12.060239 7 C s 155 -8.871460 6 C s
271 -7.475365 10 C s 14 7.046220 1 C s
10 5.799600 1 C s 156 -5.685018 6 C px
188 -5.575499 7 C s 217 -5.517429 8 C s
185 -4.637436 7 C px 243 -4.365189 9 C px
Vector 219 Occ=0.000000D+00 E= 1.287071D+00
MO Center= 2.2D-01, 4.6D-01, 2.4D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.257839 1 C s 242 8.068362 9 C s
43 -4.981191 2 C s 217 -5.004103 8 C s
44 4.962297 2 C px 155 -4.940584 6 C s
215 4.388773 8 C py 127 3.873607 5 C px
185 -3.807712 7 C px 39 -3.557541 2 C s
Vector 220 Occ=0.000000D+00 E= 1.299282D+00
MO Center= 1.0D-01, -3.4D-01, 1.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 14.121431 7 C s 304 -11.900830 11 C s
271 10.789846 10 C s 184 -8.363702 7 C s
128 6.998445 5 C py 277 -6.612666 10 C py
155 -5.882591 6 C s 213 5.718953 8 C s
219 -5.602156 8 C py 246 -5.586103 9 C s
Vector 221 Occ=0.000000D+00 E= 1.305227D+00
MO Center= 7.6D-01, 3.3D-01, 6.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.037464 5 C s 271 -8.885568 10 C s
39 -7.567566 2 C s 213 -7.303859 8 C s
215 7.134127 8 C py 244 6.590849 9 C py
242 5.779504 9 C s 188 5.525964 7 C s
272 5.509164 10 C px 185 -5.350408 7 C px
Vector 222 Occ=0.000000D+00 E= 1.320946D+00
MO Center= 6.3D-01, -4.1D-01, 1.5D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 19.926449 5 C s 271 -15.054552 10 C s
300 -14.941624 11 C s 217 -9.696602 8 C s
242 9.680968 9 C s 159 9.584852 6 C s
273 -8.135861 10 C py 14 -7.387818 1 C s
188 6.926971 7 C s 219 -6.067481 8 C py
Vector 223 Occ=0.000000D+00 E= 1.326195D+00
MO Center= 7.5D-01, 4.8D-01, 2.3D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 16.129881 5 C s 217 -5.978272 8 C s
271 -5.970297 10 C s 10 -4.327566 1 C s
101 -4.229410 4 O s 159 4.127721 6 C s
329 -4.106399 12 O s 128 -4.067094 5 C py
242 -3.859908 9 C s 155 -3.681932 6 C s
Vector 224 Occ=0.000000D+00 E= 1.335400D+00
MO Center= 8.8D-01, 5.3D-01, 2.7D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.007704 6 C s 184 -10.821634 7 C s
213 8.375644 8 C s 39 -6.135845 2 C s
43 -6.112984 2 C s 14 5.431245 1 C s
127 -4.829543 5 C px 128 -4.610183 5 C py
186 3.999565 7 C py 304 -3.836717 11 C s
Vector 225 Occ=0.000000D+00 E= 1.342664D+00
MO Center= 2.4D-02, 3.7D-01, 2.1D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -19.719342 10 C s 126 18.666188 5 C s
184 16.358010 7 C s 127 15.852135 5 C px
273 -12.936813 10 C py 213 -12.389251 8 C s
155 -12.173934 6 C s 39 8.175330 2 C s
97 7.734304 4 O s 156 -7.630353 6 C px
Vector 226 Occ=0.000000D+00 E= 1.355350D+00
MO Center= -1.0D+00, 6.0D-01, -3.3D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 6.432545 10 C s 39 -5.058258 2 C s
304 -4.221591 11 C s 159 4.016127 6 C s
217 -3.981431 8 C s 14 -3.663110 1 C s
127 -3.594470 5 C px 126 -3.531234 5 C s
131 -3.520265 5 C px 10 -3.115302 1 C s
Vector 227 Occ=0.000000D+00 E= 1.357794D+00
MO Center= 9.2D-01, 5.3D-01, 1.5D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.258199 7 C s 188 -4.741196 7 C s
97 -4.038583 4 O s 156 -4.048037 6 C px
213 4.033732 8 C s 217 -3.930889 8 C s
304 3.921687 11 C s 155 3.685122 6 C s
242 -3.519013 9 C s 244 -3.369572 9 C py
Vector 228 Occ=0.000000D+00 E= 1.366485D+00
MO Center= 1.4D+00, 6.0D-01, 3.3D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -11.888957 9 C s 213 11.596655 8 C s
155 -7.554346 6 C s 14 -6.112716 1 C s
43 5.357786 2 C s 244 -5.198247 9 C py
10 -4.890593 1 C s 300 4.581695 11 C s
39 -3.777218 2 C s 215 -3.744238 8 C py
Vector 229 Occ=0.000000D+00 E= 1.374177D+00
MO Center= 7.3D-01, 4.9D-01, 1.4D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 11.080317 10 C s 155 -5.995974 6 C s
300 -5.201086 11 C s 156 -4.713012 6 C px
39 4.459256 2 C s 185 -4.442674 7 C px
217 -3.831128 8 C s 242 -3.627390 9 C s
184 3.499689 7 C s 159 3.248905 6 C s
Vector 230 Occ=0.000000D+00 E= 1.385572D+00
MO Center= 7.8D-01, 6.6D-02, 1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 10.347938 7 C s 215 10.023494 8 C py
213 -9.692517 8 C s 185 -9.599406 7 C px
156 -9.198685 6 C px 244 8.395082 9 C py
242 8.153637 9 C s 273 -8.102781 10 C py
217 -7.551270 8 C s 159 6.691520 6 C s
Vector 231 Occ=0.000000D+00 E= 1.401639D+00
MO Center= 4.4D-01, 2.0D-01, 1.4D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 19.471409 10 C s 242 -13.887597 9 C s
155 -13.249326 6 C s 126 7.756987 5 C s
217 -7.118657 8 C s 243 6.511752 9 C px
273 6.176795 10 C py 101 -5.543582 4 O s
128 5.388829 5 C py 188 -5.192125 7 C s
Vector 232 Occ=0.000000D+00 E= 1.410470D+00
MO Center= 8.4D-02, -1.2D-02, 9.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.367738 7 C s 39 -7.057307 2 C s
128 -4.606484 5 C py 188 -4.343230 7 C s
271 4.265119 10 C s 272 4.109194 10 C px
14 3.992753 1 C s 248 3.629504 9 C py
217 -3.450135 8 C s 180 -3.256136 7 C s
Vector 233 Occ=0.000000D+00 E= 1.417704D+00
MO Center= -4.1D-01, 9.2D-01, -9.8D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 13.126444 8 C s 155 11.687447 6 C s
242 -11.240091 9 C s 39 8.519687 2 C s
184 -6.727615 7 C s 186 6.480526 7 C py
128 -6.128534 5 C py 272 5.703304 10 C px
43 -5.283766 2 C s 157 -5.241029 6 C py
Vector 234 Occ=0.000000D+00 E= 1.424846D+00
MO Center= 2.6D-01, -8.1D-02, 4.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 12.789155 8 C s 242 -11.904018 9 C s
126 10.916561 5 C s 184 -10.398029 7 C s
214 -5.669936 8 C px 272 4.487787 10 C px
39 -3.536279 2 C s 186 3.450041 7 C py
218 -3.097896 8 C px 273 -3.055444 10 C py
Vector 235 Occ=0.000000D+00 E= 1.432127D+00
MO Center= -1.5D+00, 7.7D-01, 3.9D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 7.072537 8 C s 271 -5.834980 10 C s
10 5.278617 1 C s 272 -5.267360 10 C px
14 5.185506 1 C s 126 4.777740 5 C s
184 -3.568633 7 C s 243 -3.196339 9 C px
358 3.202955 13 O s 39 -3.052856 2 C s
Vector 236 Occ=0.000000D+00 E= 1.434367D+00
MO Center= -1.6D+00, 4.7D-01, 2.2D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -9.526124 8 C s 184 8.830786 7 C s
271 7.274474 10 C s 273 5.572688 10 C py
127 -4.919890 5 C px 217 4.941285 8 C s
128 4.326732 5 C py 97 -4.160519 4 O s
186 -3.934787 7 C py 215 -3.894457 8 C py
Vector 237 Occ=0.000000D+00 E= 1.444021D+00
MO Center= 7.8D-01, 4.4D-01, 1.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.540101 6 C s 184 -7.103582 7 C s
242 -5.951570 9 C s 218 -5.786044 8 C px
43 -5.588674 2 C s 185 5.501484 7 C px
156 5.456836 6 C px 14 4.563705 1 C s
213 -4.208138 8 C s 217 4.070932 8 C s
Vector 238 Occ=0.000000D+00 E= 1.452507D+00
MO Center= -5.4D-01, 3.0D-01, 1.6D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 11.928567 8 C s 242 -9.711563 9 C s
39 -8.800004 2 C s 43 -8.289106 2 C s
14 8.061174 1 C s 271 7.763888 10 C s
300 -7.259988 11 C s 159 -6.733947 6 C s
213 6.224098 8 C s 272 6.156284 10 C px
Vector 239 Occ=0.000000D+00 E= 1.456337D+00
MO Center= -1.1D+00, 6.4D-01, 1.0D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 7.654614 9 C s 43 -6.648433 2 C s
39 -6.591605 2 C s 272 -6.377472 10 C px
300 6.142782 11 C s 14 5.472464 1 C s
10 4.726455 1 C s 127 -4.006589 5 C px
128 3.901950 5 C py 243 -3.753773 9 C px
Vector 240 Occ=0.000000D+00 E= 1.468261D+00
MO Center= -1.6D+00, 7.2D-01, -9.4D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 7.200779 10 C s 68 6.330399 3 O s
242 -4.512414 9 C s 40 -4.412031 2 C px
6 -4.264881 1 C s 304 4.102307 11 C s
126 3.861733 5 C s 215 -3.871558 8 C py
10 3.733054 1 C s 29 -3.470133 1 C dzz
Vector 241 Occ=0.000000D+00 E= 1.483072D+00
MO Center= 1.7D-01, 4.1D-01, 1.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 7.547348 9 C s 128 -6.962400 5 C py
271 -6.470023 10 C s 39 -6.366029 2 C s
184 -6.198816 7 C s 126 -5.501976 5 C s
215 5.160169 8 C py 156 -4.624746 6 C px
157 -4.250414 6 C py 185 -4.265712 7 C px
Vector 242 Occ=0.000000D+00 E= 1.517153D+00
MO Center= 4.1D-01, 6.3D-01, 2.6D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 29.345244 5 C s 271 -25.457935 10 C s
155 -23.395941 6 C s 242 14.391425 9 C s
184 12.359726 7 C s 213 -10.411764 8 C s
304 -8.891987 11 C s 188 8.608385 7 C s
159 8.321517 6 C s 190 -7.640269 7 C py
Vector 243 Occ=0.000000D+00 E= 1.519974D+00
MO Center= 3.8D-02, 5.7D-01, -4.1D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 14.336609 5 C s 271 -12.913569 10 C s
300 11.591287 11 C s 39 11.083511 2 C s
14 -10.592653 1 C s 242 8.627544 9 C s
155 -8.401217 6 C s 43 8.232060 2 C s
101 -7.418042 4 O s 10 -6.124834 1 C s
Vector 244 Occ=0.000000D+00 E= 1.524237D+00
MO Center= 9.3D-01, 1.4D+00, 3.2D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 12.607937 7 C s 155 -11.139363 6 C s
213 -10.681652 8 C s 126 9.819143 5 C s
271 -7.065691 10 C s 272 6.573255 10 C px
128 -5.820040 5 C py 304 4.952275 11 C s
39 4.641847 2 C s 131 -4.136302 5 C px
Vector 245 Occ=0.000000D+00 E= 1.545673D+00
MO Center= 2.0D-01, -3.1D-01, 5.8D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 18.580562 5 C s 271 -11.391176 10 C s
300 9.608472 11 C s 273 -7.067977 10 C py
128 -6.763400 5 C py 362 -6.639876 13 O s
10 -6.386819 1 C s 272 6.208399 10 C px
301 -5.282661 11 C px 329 5.220217 12 O s
Vector 246 Occ=0.000000D+00 E= 1.554686D+00
MO Center= -1.5D-01, -8.5D-02, -1.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 20.759667 5 C s 271 -18.533710 10 C s
242 16.490909 9 C s 213 -12.189662 8 C s
155 -11.582075 6 C s 273 -11.219750 10 C py
127 10.952105 5 C px 184 10.993986 7 C s
10 8.861698 1 C s 14 5.980412 1 C s
Vector 247 Occ=0.000000D+00 E= 1.561095D+00
MO Center= 2.1D-01, 6.5D-01, 8.4D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 11.427294 5 C s 271 -10.196908 10 C s
188 9.453793 7 C s 272 9.388790 10 C px
304 -7.858376 11 C s 128 -6.528136 5 C py
39 6.344804 2 C s 10 -6.152072 1 C s
160 -5.680042 6 C px 217 5.525820 8 C s
Vector 248 Occ=0.000000D+00 E= 1.566359D+00
MO Center= -1.4D+00, 4.0D-01, 2.7D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.874023 1 C s 43 -10.613915 2 C s
155 10.123476 6 C s 217 9.744314 8 C s
272 7.810136 10 C px 128 -7.564890 5 C py
159 -6.519371 6 C s 160 -5.539216 6 C px
127 -4.234727 5 C px 131 4.032887 5 C px
Vector 249 Occ=0.000000D+00 E= 1.587428D+00
MO Center= 3.9D-01, -4.0D-01, 1.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 15.592059 9 C s 217 15.248773 8 C s
213 -11.399546 8 C s 273 10.940386 10 C py
159 -10.594306 6 C s 160 -9.576570 6 C px
184 8.597661 7 C s 14 -7.883964 1 C s
128 6.915575 5 C py 127 -6.768424 5 C px
Vector 250 Occ=0.000000D+00 E= 1.606041D+00
MO Center= -9.7D-01, 4.9D-02, 7.0D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 14.184491 10 C px 128 -12.333608 5 C py
126 11.621583 5 C s 242 -8.200578 9 C s
39 -8.067122 2 C s 273 -7.955781 10 C py
14 -7.562278 1 C s 271 -7.318168 10 C s
243 6.555986 9 C px 217 -6.200623 8 C s
Vector 251 Occ=0.000000D+00 E= 1.632788D+00
MO Center= -5.0D-01, -4.2D-01, -1.7D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 18.162126 6 C s 126 -14.405397 5 C s
184 -12.953671 7 C s 242 -12.614186 9 C s
213 10.826260 8 C s 271 8.281921 10 C s
10 8.019422 1 C s 127 -8.009145 5 C px
97 -7.470299 4 O s 272 6.425551 10 C px
Vector 252 Occ=0.000000D+00 E= 1.645919D+00
MO Center= 2.8D-01, -8.9D-01, -1.1D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.296787 1 C s 271 -4.602807 10 C s
300 4.451566 11 C s 97 -3.281817 4 O s
184 -3.244210 7 C s 329 3.152663 12 O s
101 -2.918568 4 O s 40 2.828305 2 C px
302 2.638568 11 C py 14 -2.401768 1 C s
Vector 253 Occ=0.000000D+00 E= 1.657012D+00
MO Center= 1.0D+00, -9.3D-01, -5.6D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 10.456879 10 C px 242 -9.147303 9 C s
271 8.789663 10 C s 128 -8.687836 5 C py
243 7.566826 9 C px 155 7.342931 6 C s
126 -5.957679 5 C s 300 -5.543840 11 C s
157 -5.406972 6 C py 213 5.114605 8 C s
Vector 254 Occ=0.000000D+00 E= 1.675900D+00
MO Center= 4.8D-01, 4.0D-01, 1.6D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.104591 5 C s 271 -10.972137 10 C s
272 7.196309 10 C px 128 -5.487288 5 C py
302 4.870096 11 C py 10 -3.708262 1 C s
184 3.574512 7 C s 39 3.426424 2 C s
329 3.143952 12 O s 242 -2.833755 9 C s
Vector 255 Occ=0.000000D+00 E= 1.691546D+00
MO Center= 9.3D-01, 5.4D-01, 2.6D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
273 7.515558 10 C py 14 -5.120065 1 C s
128 5.127513 5 C py 43 5.070696 2 C s
127 -4.882228 5 C px 271 4.486471 10 C s
156 4.411135 6 C px 126 -4.298544 5 C s
300 4.248922 11 C s 185 2.924220 7 C px
Vector 256 Occ=0.000000D+00 E= 1.711181D+00
MO Center= -1.1D+00, 4.1D-01, -6.7D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.343102 2 C s 126 6.936206 5 C s
101 -6.820080 4 O s 10 -6.054967 1 C s
35 -4.895067 2 C s 304 -4.838536 11 C s
6 4.807563 1 C s 188 4.663309 7 C s
14 3.901079 1 C s 58 -3.800163 2 C dzz
Vector 257 Occ=0.000000D+00 E= 1.732136D+00
MO Center= -6.5D-01, 2.1D-01, 2.0D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 11.563591 5 C s 271 -8.730377 10 C s
217 6.734317 8 C s 184 6.676880 7 C s
155 -6.251875 6 C s 160 -6.099442 6 C px
242 5.458688 9 C s 39 4.893299 2 C s
127 4.503641 5 C px 188 4.517659 7 C s
Vector 258 Occ=0.000000D+00 E= 1.770349D+00
MO Center= 7.0D-01, 5.9D-01, 2.2D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 -5.750922 5 C px 39 5.543875 2 C s
273 4.768350 10 C py 101 -4.546221 4 O s
97 -4.158180 4 O s 155 3.568878 6 C s
14 -3.530822 1 C s 43 3.414134 2 C s
300 2.875531 11 C s 98 -2.775865 4 O px
Vector 259 Occ=0.000000D+00 E= 1.785572D+00
MO Center= -6.2D-01, -2.1D-01, -8.0D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 4.081654 10 C s 43 -2.975590 2 C s
155 2.582002 6 C s 128 2.343182 5 C py
10 2.254365 1 C s 169 -2.033317 6 C dxx
101 -1.986368 4 O s 14 1.956447 1 C s
213 1.812274 8 C s 304 -1.720934 11 C s
Vector 260 Occ=0.000000D+00 E= 1.830669D+00
MO Center= -1.0D+00, 7.3D-01, -3.2D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 5.717221 9 C s 272 -5.105296 10 C px
128 4.041978 5 C py 271 -3.323394 10 C s
243 -2.848090 9 C px 126 2.827489 5 C s
39 -2.729115 2 C s 301 2.416500 11 C px
6 -2.348131 1 C s 14 2.355258 1 C s
Vector 261 Occ=0.000000D+00 E= 1.855933D+00
MO Center= -2.7D-01, -1.1D+00, -8.8D-03, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.074336 5 C s 155 -4.618267 6 C s
128 4.470911 5 C py 217 3.923017 8 C s
39 3.278284 2 C s 157 3.169108 6 C py
159 -2.922444 6 C s 300 2.811000 11 C s
14 -2.795532 1 C s 362 -2.791024 13 O s
Vector 262 Occ=0.000000D+00 E= 1.890728D+00
MO Center= -6.1D-01, -3.0D-01, -2.6D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.279905 4 O s 217 5.243473 8 C s
126 -4.381709 5 C s 160 -3.913510 6 C px
450 -3.786117 21 H s 188 3.719271 7 C s
271 3.556941 10 C s 362 3.493634 13 O s
300 -3.295136 11 C s 43 -3.139080 2 C s
Vector 263 Occ=0.000000D+00 E= 1.927590D+00
MO Center= 1.6D+00, 1.9D-01, 2.5D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 7.230371 10 C px 128 -6.198247 5 C py
126 5.979699 5 C s 273 -4.641992 10 C py
185 -4.268976 7 C px 242 -4.254397 9 C s
271 -4.204811 10 C s 156 -4.085262 6 C px
213 4.077152 8 C s 243 3.957369 9 C px
Vector 264 Occ=0.000000D+00 E= 1.956678D+00
MO Center= 7.4D-01, -3.8D-01, -6.3D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 5.673163 9 C s 215 3.516469 8 C py
273 -3.398536 10 C py 185 -3.176447 7 C px
228 3.028675 8 C dxy 213 -2.955469 8 C s
155 -2.809164 6 C s 244 2.570723 9 C py
317 -2.442261 11 C dyy 314 -2.376285 11 C dxx
Vector 265 Occ=0.000000D+00 E= 1.983068D+00
MO Center= 1.2D+00, -6.1D-01, 1.0D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 8.086856 9 C s 213 -5.639664 8 C s
271 -5.466276 10 C s 257 5.394670 9 C dxy
286 4.109755 10 C dxy 273 -3.486036 10 C py
228 3.251869 8 C dxy 126 3.113671 5 C s
244 3.095967 9 C py 256 2.673744 9 C dxx
Vector 266 Occ=0.000000D+00 E= 2.026555D+00
MO Center= 1.5D+00, 1.4D+00, 4.4D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 13.125894 7 C s 155 -10.401387 6 C s
213 -9.977719 8 C s 242 7.994255 9 C s
199 -5.985939 7 C dxy 127 5.224316 5 C px
170 -5.111382 6 C dxy 214 5.116413 8 C px
156 -4.735470 6 C px 272 -4.690044 10 C px
Vector 267 Occ=0.000000D+00 E= 2.040776D+00
MO Center= 1.6D+00, -1.4D-01, 1.1D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 5.051243 8 C s 286 3.254011 10 C dxy
213 3.020560 8 C s 159 -2.906649 6 C s
155 -2.788586 6 C s 256 -2.668510 9 C dxx
257 2.337718 9 C dxy 160 -2.241536 6 C px
230 2.177097 8 C dyy 244 -2.074157 9 C py
Vector 268 Occ=0.000000D+00 E= 2.043174D+00
MO Center= -1.0D+00, 8.3D-01, -2.1D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.343186 6 C s 128 -4.974812 5 C py
242 -4.928439 9 C s 213 4.640455 8 C s
272 3.769559 10 C px 126 -3.699621 5 C s
157 -3.253557 6 C py 184 -3.162505 7 C s
304 -2.989794 11 C s 217 -2.376027 8 C s
Vector 269 Occ=0.000000D+00 E= 2.075972D+00
MO Center= -1.0D+00, -2.0D-01, -2.2D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 2.000413 10 C dxx 271 1.881306 10 C s
213 1.740841 8 C s 143 -1.638291 5 C dyy
362 -1.578280 13 O s 242 -1.468910 9 C s
128 1.447448 5 C py 101 1.412823 4 O s
316 1.382800 11 C dxz 184 -1.308166 7 C s
Vector 270 Occ=0.000000D+00 E= 2.092935D+00
MO Center= 3.8D-01, -5.8D-01, 1.6D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 8.415431 6 C s 213 7.439184 8 C s
184 -7.332375 7 C s 242 -7.020347 9 C s
300 6.085186 11 C s 127 -5.178595 5 C px
288 4.528164 10 C dyy 238 -4.493791 9 C s
285 4.460683 10 C dxx 272 4.381087 10 C px
Vector 271 Occ=0.000000D+00 E= 2.125434D+00
MO Center= -1.1D+00, 2.1D-01, -3.2D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.150318 8 C s 97 4.894281 4 O s
160 -4.109450 6 C px 101 3.583795 4 O s
159 -3.376184 6 C s 10 -3.280062 1 C s
188 2.687738 7 C s 54 2.667935 2 C dxy
99 2.391904 4 O py 126 2.388605 5 C s
Vector 272 Occ=0.000000D+00 E= 2.164774D+00
MO Center= -2.9D-01, -6.1D-01, 1.5D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
273 4.798118 10 C py 271 4.667646 10 C s
128 4.580611 5 C py 439 4.125907 20 H s
288 4.092374 10 C dyy 127 -3.857106 5 C px
259 -3.828024 9 C dyy 126 -3.523665 5 C s
227 3.217709 8 C dxx 140 -2.957258 5 C dxx
Vector 273 Occ=0.000000D+00 E= 2.202712D+00
MO Center= 2.6D-01, -1.8D+00, -1.2D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 3.299086 11 C s 97 3.039278 4 O s
273 2.997392 10 C py 127 -2.390513 5 C px
131 -2.366812 5 C px 140 -2.242542 5 C dxx
172 2.184764 6 C dyy 288 2.142198 10 C dyy
40 -2.104250 2 C px 122 -2.110188 5 C s
Vector 274 Occ=0.000000D+00 E= 2.209963D+00
MO Center= 3.8D-01, 3.7D-01, 2.9D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 5.638523 6 C s 180 -5.546409 7 C s
409 -5.392648 17 H s 169 5.332176 6 C dxx
201 -5.085434 7 C dyy 419 4.895458 18 H s
172 4.701430 6 C dyy 97 4.628552 4 O s
126 3.991831 5 C s 257 -3.985552 9 C dxy
Vector 275 Occ=0.000000D+00 E= 2.272330D+00
MO Center= 8.0D-01, 3.7D-01, 3.3D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 10.168583 8 C dxx 429 -9.067383 19 H s
209 7.507686 8 C s 439 6.634676 20 H s
259 -6.219016 9 C dyy 238 -5.521022 9 C s
201 -5.468297 7 C dyy 419 4.942017 18 H s
180 -4.880571 7 C s 213 -4.686718 8 C s
Vector 276 Occ=0.000000D+00 E= 2.292130D+00
MO Center= 2.1D-02, 4.1D-02, 2.1D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
419 -6.985401 18 H s 201 6.743290 7 C dyy
227 -6.287719 8 C dxx 180 5.777511 7 C s
429 5.398915 19 H s 43 5.318008 2 C s
209 -4.938997 8 C s 199 4.630421 7 C dxy
14 -4.416778 1 C s 151 -4.410159 6 C s
Vector 277 Occ=0.000000D+00 E= 2.379725D+00
MO Center= 5.0D-01, -2.7D-01, 2.4D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 10.896748 6 C dxy 419 -9.917879 18 H s
184 -9.479499 7 C s 199 9.409958 7 C dxy
409 8.948164 17 H s 227 -8.451298 8 C dxx
429 8.231414 19 H s 201 7.757342 7 C dyy
213 7.286528 8 C s 257 -7.028719 9 C dxy
Vector 278 Occ=0.000000D+00 E= 2.398822D+00
MO Center= -3.8D-01, -1.3D+00, 8.9D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 11.502696 13 O s 449 -6.101726 21 H s
97 -4.960983 4 O s 360 4.722767 13 O py
242 4.628880 9 C s 213 -3.698522 8 C s
271 3.602823 10 C s 439 3.528759 20 H s
227 3.212299 8 C dxx 429 -3.170297 19 H s
Vector 279 Occ=0.000000D+00 E= 2.455362D+00
MO Center= -4.3D-01, -3.0D-01, 1.5D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.192815 5 C s 213 -7.242888 8 C s
184 7.171056 7 C s 170 -6.448526 6 C dxy
199 -5.504452 7 C dxy 419 5.268637 18 H s
257 5.115130 9 C dxy 155 -5.040810 6 C s
429 -4.884034 19 H s 409 -4.802465 17 H s
Vector 280 Occ=0.000000D+00 E= 2.478622D+00
MO Center= -1.3D-01, -8.9D-01, 1.3D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 5.883990 9 C dxy 286 5.810845 10 C dxy
358 4.606100 13 O s 242 3.663382 9 C s
439 3.540360 20 H s 14 3.333782 1 C s
126 -3.330358 5 C s 301 2.675275 11 C px
97 2.613465 4 O s 98 2.590759 4 O px
Vector 281 Occ=0.000000D+00 E= 2.507080D+00
MO Center= -1.1D+00, 4.0D-01, -5.9D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.305390 4 O s 155 -8.805455 6 C s
358 7.386465 13 O s 127 6.452453 5 C px
170 -5.279668 6 C dxy 184 5.104453 7 C s
409 -5.108122 17 H s 242 5.039739 9 C s
273 -4.665978 10 C py 140 -4.302927 5 C dxx
Vector 282 Occ=0.000000D+00 E= 2.587190D+00
MO Center= -6.4D-01, 3.7D-01, -7.0D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.451606 3 O s 329 5.347080 12 O s
242 4.457067 9 C s 213 -3.795034 8 C s
217 -3.731776 8 C s 227 3.430264 8 C dxx
184 3.350024 7 C s 238 -3.103145 9 C s
155 -3.082788 6 C s 35 -3.065992 2 C s
Vector 283 Occ=0.000000D+00 E= 2.618092D+00
MO Center= 9.9D-02, -1.0D+00, -4.9D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 8.944059 12 O s 68 -6.732168 3 O s
43 -4.870312 2 C s 126 4.501679 5 C s
14 3.985227 1 C s 213 -3.993017 8 C s
227 3.748267 8 C dxx 302 3.744760 11 C py
439 3.635374 20 H s 257 3.428266 9 C dxy
Vector 284 Occ=0.000000D+00 E= 2.635167D+00
MO Center= -1.3D+00, 6.1D-01, -1.9D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.298536 3 O s 155 3.318680 6 C s
358 -3.165230 13 O s 14 3.114085 1 C s
170 2.916992 6 C dxy 272 2.863589 10 C px
242 -2.842025 9 C s 141 2.809150 5 C dxy
140 2.523623 5 C dxx 409 2.478617 17 H s
Vector 285 Occ=0.000000D+00 E= 2.665850D+00
MO Center= 5.8D-01, -9.3D-01, -9.6D-03, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 5.939081 12 O s 126 4.120701 5 C s
314 -3.456674 11 C dxx 217 3.149439 8 C s
140 -3.125629 5 C dxx 296 -2.869655 11 C s
331 2.724620 12 O py 159 -2.439069 6 C s
242 -2.403279 9 C s 301 -2.331138 11 C px
Vector 286 Occ=0.000000D+00 E= 2.684317D+00
MO Center= 1.4D+00, -2.5D-01, 1.3D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 -2.611159 12 O s 217 -2.519400 8 C s
14 2.471246 1 C s 314 2.305981 11 C dxx
126 -2.280924 5 C s 286 2.082436 10 C dxy
44 1.835534 2 C px 257 1.772456 9 C dxy
429 -1.720050 19 H s 302 -1.708338 11 C py
Vector 287 Occ=0.000000D+00 E= 2.710536D+00
MO Center= -4.6D-01, -1.1D+00, 7.0D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
450 4.219436 21 H s 315 -4.170938 11 C dxy
304 4.129550 11 C s 362 -3.741041 13 O s
188 -3.305533 7 C s 449 -2.805197 21 H s
68 2.439344 3 O s 285 -2.172522 10 C dxx
141 2.118423 5 C dxy 217 -1.980266 8 C s
Vector 288 Occ=0.000000D+00 E= 2.778177D+00
MO Center= -2.4D+00, 2.3D-01, 1.2D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 3.028927 8 C s 358 -2.857662 13 O s
304 -2.806878 11 C s 379 -2.750973 14 H s
188 2.664280 7 C s 362 2.566212 13 O s
131 2.380105 5 C px 130 -2.097483 5 C s
160 -1.950635 6 C px 389 1.951498 15 H s
Vector 289 Occ=0.000000D+00 E= 2.825427D+00
MO Center= 1.8D+00, 1.0D+00, 3.4D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 1.913044 8 C s 159 -1.260351 6 C s
160 -1.266114 6 C px 183 -1.163987 7 C pz
39 -1.073707 2 C s 179 0.868997 7 C pz
241 0.863028 9 C pz 161 -0.807908 6 C py
131 0.799824 5 C px 189 -0.779634 7 C px
Vector 290 Occ=0.000000D+00 E= 2.835397D+00
MO Center= -2.2D-01, 6.2D-01, -6.2D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 5.858836 8 C s 159 -4.114919 6 C s
14 3.634429 1 C s 160 -3.277129 6 C px
131 3.179421 5 C px 97 -2.980595 4 O s
43 -2.523758 2 C s 399 -2.426853 16 H s
189 -2.377763 7 C px 130 -2.205725 5 C s
Vector 291 Occ=0.000000D+00 E= 2.844751D+00
MO Center= -3.0D-01, 8.0D-01, -1.3D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.734773 8 C s 159 -4.667163 6 C s
43 -3.853142 2 C s 160 -3.464703 6 C px
189 -2.887220 7 C px 399 -2.736555 16 H s
14 2.593585 1 C s 190 2.519483 7 C py
161 -2.112748 6 C py 213 2.048365 8 C s
Vector 292 Occ=0.000000D+00 E= 2.864334D+00
MO Center= 4.4D-01, -3.9D-01, 2.0D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 3.746580 8 C s 43 -3.356766 2 C s
14 3.208818 1 C s 358 2.763680 13 O s
450 -2.368811 21 H s 155 2.271474 6 C s
188 2.205824 7 C s 429 2.103779 19 H s
304 -2.040877 11 C s 273 -1.902265 10 C py
Vector 293 Occ=0.000000D+00 E= 2.871077D+00
MO Center= 1.7D+00, 9.0D-01, 2.7D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 4.574005 8 C s 188 4.474641 7 C s
97 -3.616460 4 O s 271 3.379218 10 C s
429 3.151288 19 H s 304 -3.113160 11 C s
127 -2.881132 5 C px 419 2.633767 18 H s
409 2.478557 17 H s 160 -2.318626 6 C px
Vector 294 Occ=0.000000D+00 E= 2.898587D+00
MO Center= -2.1D-01, -7.0D-01, 1.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
450 3.059781 21 H s 39 -2.256339 2 C s
14 -2.138738 1 C s 101 2.130285 4 O s
217 -2.122519 8 C s 358 -2.081301 13 O s
126 -1.929244 5 C s 188 -1.925850 7 C s
399 -1.598194 16 H s 304 1.419724 11 C s
Vector 295 Occ=0.000000D+00 E= 2.912755D+00
MO Center= -1.0D+00, 5.7D-01, -2.1D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
450 2.188799 21 H s 188 -1.839209 7 C s
217 -1.644348 8 C s 271 -1.561059 10 C s
126 1.537376 5 C s 97 1.505695 4 O s
304 1.486207 11 C s 43 1.473707 2 C s
160 1.457728 6 C px 103 1.293590 4 O py
Vector 296 Occ=0.000000D+00 E= 2.929821D+00
MO Center= 2.1D-01, -4.1D-01, -4.7D-03, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 5.137351 8 C s 160 -3.249223 6 C px
188 2.747632 7 C s 155 2.693385 6 C s
159 -2.445476 6 C s 14 2.420964 1 C s
101 2.403034 4 O s 131 2.335925 5 C px
39 -2.093743 2 C s 130 -2.100057 5 C s
Vector 297 Occ=0.000000D+00 E= 2.974937D+00
MO Center= -1.2D+00, 3.2D-01, -1.3D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.472817 1 C s 43 -5.332676 2 C s
97 -2.902820 4 O s 39 2.543803 2 C s
44 2.291647 2 C px 68 -2.164715 3 O s
389 1.999999 15 H s 399 1.958772 16 H s
6 -1.758156 1 C s 188 -1.515231 7 C s
Vector 298 Occ=0.000000D+00 E= 2.989232D+00
MO Center= -4.7D-01, 3.0D-01, 2.8D-03, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.156697 2 C s 14 -6.486937 1 C s
131 2.474708 5 C px 68 2.209781 3 O s
184 -2.173587 7 C s 419 -2.126194 18 H s
188 1.845476 7 C s 130 -1.709994 5 C s
6 1.582279 1 C s 213 1.466773 8 C s
Vector 299 Occ=0.000000D+00 E= 3.001594D+00
MO Center= 1.5D+00, 5.9D-01, 2.8D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 5.162139 10 C s 126 -4.292147 5 C s
273 3.250577 10 C py 127 -3.092120 5 C px
429 -2.885101 19 H s 419 2.764667 18 H s
409 2.719525 17 H s 439 -2.503818 20 H s
156 2.344473 6 C px 244 -2.310592 9 C py
Vector 300 Occ=0.000000D+00 E= 3.066092D+00
MO Center= 1.4D+00, 7.2D-01, 2.9D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.754649 6 C s 242 3.523813 9 C s
409 2.803059 17 H s 244 2.786221 9 C py
97 2.647326 4 O s 184 -2.652149 7 C s
273 -2.260219 10 C py 157 -2.245741 6 C py
271 -2.008350 10 C s 156 1.913592 6 C px
Vector 301 Occ=0.000000D+00 E= 3.087130D+00
MO Center= -2.7D-01, 6.2D-01, 7.7D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.281762 5 C s 217 5.277598 8 C s
97 4.799332 4 O s 155 -4.762974 6 C s
68 -3.944887 3 O s 184 3.625896 7 C s
188 3.244829 7 C s 160 -3.169694 6 C px
10 -3.036181 1 C s 101 -2.890601 4 O s
Vector 302 Occ=0.000000D+00 E= 3.092069D+00
MO Center= 9.9D-01, 4.3D-01, 2.6D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 4.990142 9 C s 213 -3.655291 8 C s
439 3.501699 20 H s 155 3.326258 6 C s
217 -3.051469 8 C s 244 2.845047 9 C py
409 2.592963 17 H s 429 -2.528022 19 H s
214 2.468611 8 C px 157 -2.362370 6 C py
Vector 303 Occ=0.000000D+00 E= 3.130277D+00
MO Center= -1.1D+00, 9.6D-01, -2.0D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.102116 3 O s 72 -3.421035 3 O s
10 -2.919920 1 C s 43 2.745981 2 C s
379 2.687940 14 H s 389 2.660565 15 H s
39 2.062427 2 C s 217 1.942021 8 C s
242 1.470154 9 C s 184 1.437097 7 C s
Vector 304 Occ=0.000000D+00 E= 3.138247D+00
MO Center= -1.7D-02, 7.4D-01, 6.2D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.607363 4 O s 39 -2.210888 2 C s
68 1.868458 3 O s 155 -1.717217 6 C s
131 -1.700154 5 C px 43 -1.610941 2 C s
379 1.574113 14 H s 72 -1.385530 3 O s
101 1.249742 4 O s 127 1.195794 5 C px
Vector 305 Occ=0.000000D+00 E= 3.156156D+00
MO Center= -2.7D+00, 6.1D-01, -5.4D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
389 2.544355 15 H s 155 1.755351 6 C s
213 1.657915 8 C s 39 -1.094464 2 C s
27 -1.085186 1 C dyy 242 -1.056147 9 C s
379 -1.047215 14 H s 128 -1.020698 5 C py
10 -0.998506 1 C s 272 0.968074 10 C px
Vector 306 Occ=0.000000D+00 E= 3.162933D+00
MO Center= 3.8D-01, 3.8D-01, 2.1D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.506556 5 C s 97 6.012269 4 O s
242 5.524346 9 C s 155 -5.178201 6 C s
213 -4.594523 8 C s 271 -3.815940 10 C s
184 3.749207 7 C s 127 2.614676 5 C px
68 -2.552985 3 O s 101 -2.405705 4 O s
Vector 307 Occ=0.000000D+00 E= 3.175176D+00
MO Center= 1.3D+00, 5.8D-01, 2.5D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.280293 5 C s 68 -1.628173 3 O s
43 -1.579365 2 C s 273 -1.232100 10 C py
131 -1.196890 5 C px 242 1.116501 9 C s
213 -1.092511 8 C s 101 -1.043737 4 O s
155 -1.041864 6 C s 127 0.986465 5 C px
Vector 308 Occ=0.000000D+00 E= 3.185270D+00
MO Center= -4.5D-01, 7.3D-01, 1.0D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.920764 2 C s 68 3.582877 3 O s
10 3.421384 1 C s 39 2.539430 2 C s
127 2.365733 5 C px 379 -2.198952 14 H s
358 2.146532 13 O s 217 -2.032669 8 C s
40 2.010726 2 C px 97 1.957254 4 O s
Vector 309 Occ=0.000000D+00 E= 3.218349D+00
MO Center= 5.2D-01, -1.5D+00, -1.2D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 7.358106 12 O s 358 -4.560735 13 O s
272 2.593473 10 C px 362 2.360286 13 O s
126 2.300505 5 C s 333 -2.227862 12 O s
97 -2.195973 4 O s 305 2.175732 11 C px
348 -2.107253 12 O dzz 213 -2.005996 8 C s
Vector 310 Occ=0.000000D+00 E= 3.233613D+00
MO Center= -1.9D+00, 6.4D-01, -1.8D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.800539 3 O s 126 -3.249063 5 C s
329 -2.623345 12 O s 217 -2.399392 8 C s
10 -1.982150 1 C s 399 1.954783 16 H s
213 -1.738870 8 C s 159 1.525597 6 C s
160 1.454031 6 C px 39 -1.428298 2 C s
Vector 311 Occ=0.000000D+00 E= 3.251298D+00
MO Center= -5.8D-02, 4.8D-01, 3.1D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.631485 5 C s 97 5.311029 4 O s
127 4.219250 5 C px 184 3.501335 7 C s
271 -3.434434 10 C s 155 -3.294008 6 C s
68 3.009111 3 O s 101 -2.904331 4 O s
156 -2.456381 6 C px 409 -2.415319 17 H s
Vector 312 Occ=0.000000D+00 E= 3.284095D+00
MO Center= 1.2D+00, 6.2D-01, 2.2D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.884504 4 O s 127 2.658874 5 C px
213 -2.596464 8 C s 155 -2.285526 6 C s
271 -2.161390 10 C s 43 2.055748 2 C s
40 1.742755 2 C px 10 1.697334 1 C s
39 1.438427 2 C s 101 -1.427962 4 O s
Vector 313 Occ=0.000000D+00 E= 3.287775D+00
MO Center= -2.3D-02, -7.1D-01, 9.9D-03, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 4.197885 12 O s 213 3.768805 8 C s
358 3.253797 13 O s 184 -3.090464 7 C s
242 -3.097264 9 C s 155 3.070075 6 C s
140 2.710784 5 C dxx 304 2.625140 11 C s
429 2.380017 19 H s 439 -2.366100 20 H s
Vector 314 Occ=0.000000D+00 E= 3.298763D+00
MO Center= 5.6D-01, -1.8D-02, 1.3D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.674882 6 C s 126 1.867985 5 C s
329 -1.546096 12 O s 101 -1.348048 4 O s
358 1.326543 13 O s 419 -1.314281 18 H s
14 1.222498 1 C s 300 -1.226624 11 C s
286 -1.219602 10 C dxy 242 -1.152253 9 C s
Vector 315 Occ=0.000000D+00 E= 3.315541D+00
MO Center= 1.2D+00, 5.1D-01, 1.6D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.370873 6 C s 184 -3.702692 7 C s
68 -3.235487 3 O s 358 2.490020 13 O s
43 -2.450862 2 C s 300 -2.449312 11 C s
14 2.282909 1 C s 97 -1.955659 4 O s
429 1.939847 19 H s 271 1.823694 10 C s
Vector 316 Occ=0.000000D+00 E= 3.330103D+00
MO Center= 1.0D+00, -1.2D-01, 1.8D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.718202 5 C s 273 -3.182151 10 C py
43 -2.990285 2 C s 128 -2.564151 5 C py
131 -2.476442 5 C px 217 -2.383976 8 C s
39 -2.279200 2 C s 300 -2.289651 11 C s
155 2.190217 6 C s 159 1.870042 6 C s
Vector 317 Occ=0.000000D+00 E= 3.340980D+00
MO Center= 6.5D-01, -2.0D-01, 1.2D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.195742 5 C s 217 2.947021 8 C s
213 -2.915677 8 C s 14 -2.179816 1 C s
329 2.042909 12 O s 272 1.940689 10 C px
188 1.719917 7 C s 184 -1.666457 7 C s
419 1.580923 18 H s 160 -1.485948 6 C px
Vector 318 Occ=0.000000D+00 E= 3.346492D+00
MO Center= 1.7D-01, 1.8D-01, 4.1D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.059485 5 C s 273 -3.284415 10 C py
272 2.613764 10 C px 128 -2.294035 5 C py
127 1.843607 5 C px 358 -1.712578 13 O s
188 1.614797 7 C s 301 -1.587057 11 C px
300 -1.571784 11 C s 184 -1.548108 7 C s
Vector 319 Occ=0.000000D+00 E= 3.362547D+00
MO Center= 4.9D-01, 2.9D-01, 1.1D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.491331 9 C s 271 -3.380576 10 C s
126 -2.912313 5 C s 243 -2.788051 9 C px
184 2.768333 7 C s 272 -2.760752 10 C px
217 -2.623934 8 C s 429 -2.519646 19 H s
214 2.144480 8 C px 157 -1.613182 6 C py
Vector 320 Occ=0.000000D+00 E= 3.376002D+00
MO Center= 4.1D-01, -5.7D-01, 4.0D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.760539 5 C s 213 -3.175687 8 C s
272 2.567868 10 C px 157 2.041013 6 C py
409 -1.809582 17 H s 39 -1.688022 2 C s
242 -1.695631 9 C s 329 -1.693715 12 O s
419 1.625398 18 H s 68 1.569260 3 O s
Vector 321 Occ=0.000000D+00 E= 3.406812D+00
MO Center= 1.2D+00, 3.0D-01, 2.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.474452 6 C s 242 -6.348208 9 C s
271 -5.297815 10 C s 128 -4.265974 5 C py
213 3.705955 8 C s 272 3.663076 10 C px
157 -3.133972 6 C py 358 -2.482157 13 O s
126 -2.464269 5 C s 419 -2.203383 18 H s
Vector 322 Occ=0.000000D+00 E= 3.410272D+00
MO Center= 5.5D-01, 6.2D-01, 2.0D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.190033 5 C s 155 -3.803935 6 C s
304 3.340235 11 C s 271 -3.015193 10 C s
184 2.940140 7 C s 127 2.903549 5 C px
190 2.346894 7 C py 273 -2.103969 10 C py
159 -1.985532 6 C s 188 -1.961278 7 C s
Vector 323 Occ=0.000000D+00 E= 3.427454D+00
MO Center= 6.4D-01, 3.4D-01, 1.5D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 4.364881 13 O s 329 -3.489894 12 O s
155 2.956010 6 C s 244 2.842767 9 C py
242 2.291040 9 C s 131 -2.208178 5 C px
243 -2.171801 9 C px 214 2.068122 8 C px
218 2.028529 8 C px 157 -1.994921 6 C py
Vector 324 Occ=0.000000D+00 E= 3.437793D+00
MO Center= 9.7D-01, 6.6D-01, 2.5D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 5.100040 10 C s 273 2.886127 10 C py
127 -2.214005 5 C px 126 -1.937433 5 C s
217 1.804115 8 C s 128 1.738325 5 C py
419 1.601037 18 H s 101 -1.579407 4 O s
161 -1.572589 6 C py 440 -1.578851 20 H s
Vector 325 Occ=0.000000D+00 E= 3.451652D+00
MO Center= 3.6D-01, -7.7D-02, 1.1D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.703514 7 C s 126 6.168973 5 C s
213 -6.137148 8 C s 300 4.180815 11 C s
159 -3.638834 6 C s 217 3.495002 8 C s
409 -3.496901 17 H s 358 3.426664 13 O s
140 -2.820428 5 C dxx 271 -2.689314 10 C s
Vector 326 Occ=0.000000D+00 E= 3.465887D+00
MO Center= 6.5D-01, -4.6D-02, 1.1D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -3.006867 9 C s 10 2.947874 1 C s
127 2.281639 5 C px 126 2.205743 5 C s
156 -2.193977 6 C px 213 2.108428 8 C s
271 -1.949933 10 C s 272 1.901870 10 C px
97 1.795240 4 O s 40 1.715531 2 C px
Vector 327 Occ=0.000000D+00 E= 3.468359D+00
MO Center= 9.3D-01, 1.8D-01, 1.4D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.336027 7 C s 213 -2.428874 8 C s
68 2.389725 3 O s 217 2.266698 8 C s
409 -2.260395 17 H s 300 1.929709 11 C s
160 -1.884586 6 C px 156 -1.846661 6 C px
186 -1.824932 7 C py 358 1.728620 13 O s
Vector 328 Occ=0.000000D+00 E= 3.485452D+00
MO Center= -2.3D+00, 8.5D-01, -8.7D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.953812 1 C s 126 -4.636574 5 C s
11 3.567711 1 C px 39 -3.523382 2 C s
68 3.031970 3 O s 40 2.849828 2 C px
271 2.513793 10 C s 156 2.344475 6 C px
7 1.846864 1 C px 35 -1.813873 2 C s
Vector 329 Occ=0.000000D+00 E= 3.502581D+00
MO Center= 2.5D-01, 5.8D-01, 1.3D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.201727 5 C s 242 -4.683645 9 C s
213 4.081770 8 C s 68 -3.047560 3 O s
272 2.514761 10 C px 227 -2.242051 8 C dxx
419 -2.095932 18 H s 301 -2.072001 11 C px
315 -1.957063 11 C dxy 439 -1.956570 20 H s
Vector 330 Occ=0.000000D+00 E= 3.506499D+00
MO Center= 3.6D-01, 7.1D-01, 1.6D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.454924 1 C s 155 3.344902 6 C s
39 -2.902230 2 C s 14 2.130205 1 C s
271 -1.893109 10 C s 128 -1.813936 5 C py
11 1.790183 1 C px 126 -1.711762 5 C s
156 -1.583619 6 C px 242 1.405452 9 C s
Vector 331 Occ=0.000000D+00 E= 3.538244D+00
MO Center= -6.1D-01, 4.2D-01, -1.1D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
273 3.249280 10 C py 358 2.768862 13 O s
127 -2.423261 5 C px 217 -2.152473 8 C s
300 2.007170 11 C s 131 -1.939630 5 C px
155 -1.929268 6 C s 160 1.764052 6 C px
213 1.748792 8 C s 159 1.658191 6 C s
Vector 332 Occ=0.000000D+00 E= 3.548798D+00
MO Center= 1.8D-01, 1.1D-01, 1.1D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.649347 7 C s 242 7.857934 9 C s
155 -7.408524 6 C s 213 -6.570193 8 C s
271 -4.917121 10 C s 304 4.893912 11 C s
300 4.518083 11 C s 272 -3.853898 10 C px
214 3.296703 8 C px 188 -3.242129 7 C s
Vector 333 Occ=0.000000D+00 E= 3.565035D+00
MO Center= -3.7D-01, 7.3D-01, 1.2D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 3.854874 10 C px 126 3.534553 5 C s
300 3.011312 11 C s 217 2.965149 8 C s
127 -2.920313 5 C px 101 -2.278075 4 O s
155 2.269308 6 C s 128 -2.176306 5 C py
242 -2.078491 9 C s 159 -1.748912 6 C s
Vector 334 Occ=0.000000D+00 E= 3.566996D+00
MO Center= 8.9D-01, 3.6D-01, 1.9D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.133564 4 O s 300 -4.033371 11 C s
127 3.648387 5 C px 273 -3.536161 10 C py
184 -3.475139 7 C s 14 3.277597 1 C s
272 -2.521819 10 C px 10 2.419866 1 C s
101 2.295103 4 O s 186 2.223295 7 C py
Vector 335 Occ=0.000000D+00 E= 3.586040D+00
MO Center= -3.7D-01, 4.8D-01, 2.4D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.876889 4 O s 68 -2.018858 3 O s
213 2.004966 8 C s 42 -1.653970 2 C pz
217 1.657654 8 C s 39 -1.620601 2 C s
273 1.536897 10 C py 379 -1.531381 14 H s
300 1.521807 11 C s 131 1.470296 5 C px
Vector 336 Occ=0.000000D+00 E= 3.591808D+00
MO Center= 1.0D+00, 7.1D-01, 2.2D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.676331 3 O s 97 -2.524034 4 O s
155 2.415549 6 C s 184 -2.296525 7 C s
242 -1.887538 9 C s 126 1.702845 5 C s
101 -1.649685 4 O s 272 1.598162 10 C px
301 -1.539338 11 C px 42 1.430548 2 C pz
Vector 337 Occ=0.000000D+00 E= 3.598535D+00
MO Center= -1.0D+00, 4.4D-01, 4.9D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 2.311272 8 C s 379 2.134706 14 H s
9 -1.793651 1 C pz 126 -1.793069 5 C s
271 -1.757430 10 C s 14 1.543207 1 C s
43 -1.458433 2 C s 244 -1.398055 9 C py
184 -1.377026 7 C s 273 1.373026 10 C py
Vector 338 Occ=0.000000D+00 E= 3.612152D+00
MO Center= -3.7D-01, 4.1D-01, 1.0D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 4.510174 11 C s 271 -3.623044 10 C s
273 2.797686 10 C py 126 -2.288308 5 C s
43 1.673705 2 C s 170 1.619347 6 C dxy
14 -1.578346 1 C s 302 1.576942 11 C py
450 1.508296 21 H s 128 -1.475051 5 C py
Vector 339 Occ=0.000000D+00 E= 3.619676D+00
MO Center= -6.6D-01, 1.5D-01, 3.5D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.958462 5 C s 300 -3.595670 11 C s
273 -3.165586 10 C py 184 2.488531 7 C s
379 -2.202333 14 H s 43 -2.167013 2 C s
409 -2.064080 17 H s 14 1.902512 1 C s
329 1.721999 12 O s 301 -1.687924 11 C px
Vector 340 Occ=0.000000D+00 E= 3.634150D+00
MO Center= -1.6D+00, 5.3D-01, -1.6D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -4.418122 5 C s 97 4.204970 4 O s
399 3.012505 16 H s 213 2.874261 8 C s
272 -2.781651 10 C px 184 -2.310222 7 C s
358 1.903169 13 O s 8 -1.757491 1 C py
9 1.689713 1 C pz 12 -1.685708 1 C py
Vector 341 Occ=0.000000D+00 E= 3.638461D+00
MO Center= 5.1D-01, 1.2D-01, 9.8D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 5.229837 9 C s 155 -4.749798 6 C s
300 -4.591669 11 C s 272 -3.735016 10 C px
273 -3.476312 10 C py 126 3.284981 5 C s
358 2.876787 13 O s 128 2.502166 5 C py
243 -2.327016 9 C px 302 -2.291941 11 C py
Vector 342 Occ=0.000000D+00 E= 3.649625D+00
MO Center= 4.6D-01, 4.0D-01, 1.2D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.548960 4 O s 126 3.459715 5 C s
358 -2.699633 13 O s 409 -2.469184 17 H s
151 2.424118 6 C s 155 -2.305964 6 C s
329 2.268415 12 O s 14 -2.228784 1 C s
419 1.994739 18 H s 172 1.939094 6 C dyy
Vector 343 Occ=0.000000D+00 E= 3.666839D+00
MO Center= -3.6D-01, 4.7D-01, 1.3D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 5.150872 8 C s 160 -3.565388 6 C px
126 3.317018 5 C s 213 3.144405 8 C s
170 -3.066852 6 C dxy 188 3.039812 7 C s
159 -3.019332 6 C s 184 -2.980876 7 C s
140 -2.356559 5 C dxx 190 2.363924 7 C py
Vector 344 Occ=0.000000D+00 E= 3.694791D+00
MO Center= 7.4D-01, 2.1D-01, 1.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 3.959933 10 C s 68 -2.637067 3 O s
155 -2.630452 6 C s 128 2.471012 5 C py
304 -2.000708 11 C s 217 -1.839692 8 C s
159 1.811680 6 C s 302 -1.636184 11 C py
244 1.592811 9 C py 188 1.564791 7 C s
Vector 345 Occ=0.000000D+00 E= 3.723921D+00
MO Center= 7.1D-01, -1.6D-01, 1.4D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -6.538453 7 C s 155 5.989243 6 C s
213 5.360332 8 C s 242 -4.053328 9 C s
273 3.853717 10 C py 126 -3.452250 5 C s
127 -3.348597 5 C px 217 3.128515 8 C s
271 3.041870 10 C s 244 -2.819969 9 C py
Vector 346 Occ=0.000000D+00 E= 3.728336D+00
MO Center= 7.3D-01, 5.2D-01, 2.2D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 10.719568 9 C s 126 10.543117 5 C s
184 10.355088 7 C s 213 -10.373636 8 C s
271 -9.200356 10 C s 155 -9.027503 6 C s
273 -6.778526 10 C py 127 5.021273 5 C px
186 -4.536414 7 C py 214 4.511667 8 C px
Vector 347 Occ=0.000000D+00 E= 3.766501D+00
MO Center= 7.3D-01, 1.0D-01, 1.6D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.737948 9 C s 271 -5.871143 10 C s
213 -3.635430 8 C s 272 -3.237388 10 C px
39 3.119765 2 C s 329 -2.725645 12 O s
300 2.629573 11 C s 199 2.543061 7 C dxy
358 2.350037 13 O s 409 -2.292255 17 H s
Vector 348 Occ=0.000000D+00 E= 3.777510D+00
MO Center= -2.4D-01, 6.5D-01, 3.2D-03, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.000437 2 C s 188 3.402702 7 C s
155 -2.931509 6 C s 217 2.510682 8 C s
160 -2.386372 6 C px 126 2.258754 5 C s
43 2.224123 2 C s 14 -2.168506 1 C s
157 2.146950 6 C py 127 2.071133 5 C px
Vector 349 Occ=0.000000D+00 E= 3.804559D+00
MO Center= 9.3D-01, 4.1D-01, 2.7D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.326933 4 O s 217 3.127871 8 C s
429 3.079030 19 H s 227 -2.947932 8 C dxx
242 2.830072 9 C s 439 -2.628329 20 H s
213 -2.463697 8 C s 300 -2.417520 11 C s
358 2.331199 13 O s 419 -2.316781 18 H s
Vector 350 Occ=0.000000D+00 E= 3.810251D+00
MO Center= -8.4D-01, 3.8D-01, 3.7D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.773480 6 C s 213 4.309706 8 C s
126 -4.162561 5 C s 97 3.187092 4 O s
242 -3.131114 9 C s 184 -2.875519 7 C s
14 -2.798271 1 C s 286 2.549983 10 C dxy
199 -2.496429 7 C dxy 304 2.499044 11 C s
Vector 351 Occ=0.000000D+00 E= 3.823353D+00
MO Center= -1.2D+00, 3.1D-02, -3.2D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 3.188007 8 C s 271 2.865051 10 C s
329 2.726709 12 O s 97 -2.509587 4 O s
300 -2.493342 11 C s 272 2.328088 10 C px
242 -2.266505 9 C s 155 2.218495 6 C s
14 2.152192 1 C s 302 2.038885 11 C py
Vector 352 Occ=0.000000D+00 E= 3.828827D+00
MO Center= 4.9D-01, 5.7D-01, 2.2D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 6.062702 5 C px 273 -5.284617 10 C py
271 -5.202521 10 C s 213 -4.898818 8 C s
242 4.214464 9 C s 300 -3.972894 11 C s
184 3.930118 7 C s 101 3.705280 4 O s
97 2.825296 4 O s 217 2.817192 8 C s
Vector 353 Occ=0.000000D+00 E= 3.845913D+00
MO Center= -1.3D-01, 4.7D-01, 5.6D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 12.436603 9 C s 184 12.249062 7 C s
213 -12.059055 8 C s 271 -12.045053 10 C s
155 -11.104102 6 C s 126 9.162441 5 C s
214 5.698981 8 C px 244 5.142860 9 C py
217 -4.706579 8 C s 127 4.406115 5 C px
Vector 354 Occ=0.000000D+00 E= 3.856520D+00
MO Center= 5.8D-01, 1.7D-01, 1.8D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
429 -4.886647 19 H s 227 4.452251 8 C dxx
199 -4.215673 7 C dxy 122 3.928462 5 C s
257 3.836890 9 C dxy 143 3.565748 5 C dyy
419 3.498996 18 H s 39 -3.184987 2 C s
286 3.108322 10 C dxy 439 3.021741 20 H s
Vector 355 Occ=0.000000D+00 E= 3.913238D+00
MO Center= -2.1D+00, 6.6D-01, -1.7D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.572294 5 C s 271 -5.781375 10 C s
97 -4.255955 4 O s 272 3.666775 10 C px
184 3.015915 7 C s 213 -2.940048 8 C s
155 -2.796775 6 C s 128 -2.463724 5 C py
358 -2.337936 13 O s 188 2.212647 7 C s
Vector 356 Occ=0.000000D+00 E= 3.940052D+00
MO Center= 2.0D-01, -1.7D-01, 2.2D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 15.002077 10 C s 126 -13.606750 5 C s
155 8.731643 6 C s 213 8.676289 8 C s
184 -8.263198 7 C s 242 -7.790038 9 C s
273 6.735921 10 C py 127 -6.390964 5 C px
170 -4.489981 6 C dxy 199 -4.313515 7 C dxy
Vector 357 Occ=0.000000D+00 E= 3.947801D+00
MO Center= -4.0D-01, -4.1D-01, 2.5D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.753853 5 C s 155 -7.079695 6 C s
271 -6.667129 10 C s 184 5.022565 7 C s
257 -3.848471 9 C dxy 213 -3.550273 8 C s
227 -2.914533 8 C dxx 242 2.871690 9 C s
429 2.723642 19 H s 43 -2.630485 2 C s
Vector 358 Occ=0.000000D+00 E= 3.967375D+00
MO Center= 2.4D+00, 1.1D+00, 3.3D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 3.969507 10 C s 126 -3.280955 5 C s
155 2.265152 6 C s 242 -2.110376 9 C s
184 -1.832590 7 C s 213 1.810856 8 C s
257 1.286771 9 C dxy 199 -1.037938 7 C dxy
214 -1.042089 8 C px 157 -1.026700 6 C py
Vector 359 Occ=0.000000D+00 E= 3.978724D+00
MO Center= -2.2D+00, 3.4D-01, 1.0D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.291186 5 C s 271 -3.159684 10 C s
97 -2.245917 4 O s 242 1.981598 9 C s
14 1.901008 1 C s 243 -1.589441 9 C px
184 1.503669 7 C s 155 -1.468273 6 C s
213 -1.354433 8 C s 302 1.212587 11 C py
Vector 360 Occ=0.000000D+00 E= 4.004198D+00
MO Center= 2.1D+00, 1.0D+00, 3.5D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 1.547511 9 C s 271 -1.349162 10 C s
126 1.072537 5 C s 315 1.003494 11 C dxy
272 -0.962875 10 C px 155 -0.853694 6 C s
184 0.810259 7 C s 285 0.720725 10 C dxx
301 0.720187 11 C px 362 0.712458 13 O s
Vector 361 Occ=0.000000D+00 E= 4.007701D+00
MO Center= 7.2D-02, -1.2D+00, -3.8D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.334550 9 C s 272 -4.394740 10 C px
155 -3.244395 6 C s 213 -3.230425 8 C s
271 -3.006941 10 C s 184 2.968684 7 C s
301 2.599452 11 C px 243 -2.448491 9 C px
329 -2.339621 12 O s 128 2.277217 5 C py
Vector 362 Occ=0.000000D+00 E= 4.018125D+00
MO Center= 7.3D-01, 9.9D-01, 3.4D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 1.257088 9 C s 272 -1.181126 10 C px
43 0.970179 2 C s 273 0.953659 10 C py
128 0.934890 5 C py 243 -0.939211 9 C px
450 0.817039 21 H s 11 -0.798412 1 C px
126 -0.799679 5 C s 141 0.801848 5 C dxy
Vector 363 Occ=0.000000D+00 E= 4.030310D+00
MO Center= -1.6D+00, 7.1D-01, -1.4D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.730589 5 C s 271 -3.441313 10 C s
14 -2.969497 1 C s 273 -2.220541 10 C py
184 1.984413 7 C s 155 -1.815227 6 C s
128 -1.781419 5 C py 11 1.731002 1 C px
242 1.719204 9 C s 213 -1.698883 8 C s
Vector 364 Occ=0.000000D+00 E= 4.043889D+00
MO Center= 1.7D+00, 8.6D-01, 2.9D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.105089 1 C s 43 -1.501065 2 C s
217 1.406166 8 C s 242 -1.154790 9 C s
131 1.070152 5 C px 160 -1.046423 6 C px
184 -1.024222 7 C s 213 0.970984 8 C s
155 0.882932 6 C s 159 -0.821351 6 C s
Vector 365 Occ=0.000000D+00 E= 4.052512D+00
MO Center= 4.0D-01, 1.8D-01, 1.6D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 4.424414 11 C s 273 4.390279 10 C py
126 -3.956629 5 C s 14 -3.606055 1 C s
128 3.402627 5 C py 43 3.272110 2 C s
170 -3.256191 6 C dxy 141 3.221052 5 C dxy
127 -2.549900 5 C px 285 -2.560797 10 C dxx
Vector 366 Occ=0.000000D+00 E= 4.095840D+00
MO Center= 9.2D-01, 1.5D-01, 1.6D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 9.383532 10 C s 242 -6.995206 9 C s
126 -6.902674 5 C s 213 6.403920 8 C s
227 -5.542976 8 C dxx 429 5.336874 19 H s
257 -3.532737 9 C dxy 439 -3.326001 20 H s
209 -3.309032 8 C s 259 2.903441 9 C dyy
Vector 367 Occ=0.000000D+00 E= 4.118838D+00
MO Center= -8.2D-01, 9.1D-01, 2.9D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.259643 7 C s 271 -4.863956 10 C s
419 4.147516 18 H s 14 3.732959 1 C s
213 -3.583620 8 C s 242 3.424638 9 C s
201 -3.271465 7 C dyy 97 -3.221312 4 O s
199 -3.187069 7 C dxy 180 -3.161859 7 C s
Vector 368 Occ=0.000000D+00 E= 4.124922D+00
MO Center= -2.8D+00, 6.9D-01, -1.8D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.882407 5 C s 242 -2.131519 9 C s
272 2.121875 10 C px 450 -2.130030 21 H s
419 -2.111178 18 H s 199 2.061650 7 C dxy
128 -2.003201 5 C py 273 -1.961438 10 C py
184 -1.718011 7 C s 97 1.658621 4 O s
Vector 369 Occ=0.000000D+00 E= 4.138395D+00
MO Center= -1.5D+00, 7.8D-01, -1.4D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -9.230022 10 C s 126 8.747710 5 C s
184 7.025293 7 C s 155 -6.302943 6 C s
213 -6.150051 8 C s 242 4.963963 9 C s
14 -2.908214 1 C s 127 2.797508 5 C px
188 2.809035 7 C s 419 2.688935 18 H s
Vector 370 Occ=0.000000D+00 E= 4.150043D+00
MO Center= 1.4D+00, 3.9D-01, 2.3D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.860885 7 C s 126 5.029647 5 C s
213 -4.600093 8 C s 257 -4.055413 9 C dxy
439 -3.672112 20 H s 180 -3.247872 7 C s
141 3.203295 5 C dxy 419 3.145887 18 H s
271 -2.991456 10 C s 286 -3.002294 10 C dxy
Vector 371 Occ=0.000000D+00 E= 4.155305D+00
MO Center= -2.4D+00, 4.7D-01, 1.6D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.282575 4 O s 242 -3.734682 9 C s
184 -3.141730 7 C s 419 -2.392667 18 H s
155 2.375885 6 C s 199 2.330168 7 C dxy
271 2.287399 10 C s 213 2.152702 8 C s
170 2.031008 6 C dxy 201 1.962718 7 C dyy
Vector 372 Occ=0.000000D+00 E= 4.172320D+00
MO Center= 1.7D+00, 8.0D-01, 3.3D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 5.286680 9 C s 409 5.019675 17 H s
213 -4.913116 8 C s 155 4.475271 6 C s
439 4.179803 20 H s 170 3.340088 6 C dxy
259 -3.276174 9 C dyy 209 3.105073 8 C s
127 -2.978706 5 C px 172 -2.913645 6 C dyy
Vector 373 Occ=0.000000D+00 E= 4.195223D+00
MO Center= 5.8D-01, 3.0D-01, 2.8D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 9.229404 6 C s 184 -7.937672 7 C s
213 6.865408 8 C s 242 -4.418368 9 C s
300 4.104593 11 C s 288 3.575404 10 C dyy
286 3.159538 10 C dxy 214 -2.941251 8 C px
126 -2.919230 5 C s 128 -2.805602 5 C py
Vector 374 Occ=0.000000D+00 E= 4.230141D+00
MO Center= 8.9D-01, 6.5D-01, 3.2D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 10.280818 6 C s 242 -9.504118 9 C s
184 -9.006266 7 C s 213 8.610911 8 C s
126 -6.566637 5 C s 151 -4.835891 6 C s
271 4.590124 10 C s 238 4.458356 9 C s
180 4.181322 7 C s 169 -3.710321 6 C dxx
Vector 375 Occ=0.000000D+00 E= 4.260413D+00
MO Center= 7.7D-02, -2.3D-01, 2.2D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 4.639645 8 C s 184 -3.955231 7 C s
217 -3.457747 8 C s 170 -3.400774 6 C dxy
199 -3.237076 7 C dxy 68 -2.966122 3 O s
159 2.782381 6 C s 271 -2.635607 10 C s
450 2.369004 21 H s 230 -2.189852 8 C dyy
Vector 376 Occ=0.000000D+00 E= 4.269920D+00
MO Center= 1.7D+00, 9.4D-01, 3.3D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.223641 5 C s 244 2.979749 9 C py
213 -2.910780 8 C s 184 -2.462713 7 C s
257 -2.428557 9 C dxy 215 2.201326 8 C py
273 -2.160284 10 C py 156 2.030866 6 C px
155 -2.018269 6 C s 170 -1.930433 6 C dxy
Vector 377 Occ=0.000000D+00 E= 4.274558D+00
MO Center= -1.9D+00, 4.3D-02, 2.4D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 2.843290 10 C s 242 -2.410955 9 C s
39 2.018644 2 C s 409 1.948852 17 H s
10 -1.745913 1 C s 302 1.720154 11 C py
272 1.708767 10 C px 68 -1.699216 3 O s
329 1.672072 12 O s 217 -1.573557 8 C s
Vector 378 Occ=0.000000D+00 E= 4.301993D+00
MO Center= 1.3D+00, 3.5D-01, 2.7D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 4.291638 10 C s 156 3.991575 6 C px
126 -3.651671 5 C s 185 3.536928 7 C px
155 3.289528 6 C s 217 2.842183 8 C s
128 2.696900 5 C py 184 -2.708282 7 C s
122 2.631473 5 C s 329 -2.522689 12 O s
Vector 379 Occ=0.000000D+00 E= 4.339879D+00
MO Center= 1.5D+00, 6.2D-01, 3.0D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 4.878946 8 C py 126 4.261323 5 C s
185 -4.002159 7 C px 300 -3.948536 11 C s
243 3.924186 9 C px 140 3.900727 5 C dxx
159 3.657353 6 C s 288 -3.621337 10 C dyy
217 -3.481389 8 C s 304 -3.484991 11 C s
Vector 380 Occ=0.000000D+00 E= 4.404556D+00
MO Center= 6.7D-01, 4.1D-02, 3.4D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 5.759669 5 C py 156 4.999180 6 C px
215 -4.837332 8 C py 185 4.700446 7 C px
213 4.545424 8 C s 242 -4.131916 9 C s
244 -3.922949 9 C py 272 -3.929040 10 C px
273 3.808706 10 C py 243 -3.446528 9 C px
Vector 381 Occ=0.000000D+00 E= 4.411150D+00
MO Center= -2.9D-01, -5.0D-01, 3.5D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 4.619013 10 C px 128 -3.563104 5 C py
185 -3.323429 7 C px 243 3.178127 9 C px
215 3.128003 8 C py 156 -3.022190 6 C px
409 -2.504098 17 H s 180 -2.212304 7 C s
140 -2.026353 5 C dxx 419 2.017407 18 H s
Vector 382 Occ=0.000000D+00 E= 4.444780D+00
MO Center= 1.4D+00, 3.9D-01, 3.0D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.162915 5 C s 217 -5.999468 8 C s
128 -5.939316 5 C py 429 -5.965554 19 H s
272 5.564501 10 C px 227 5.409068 8 C dxx
439 4.470087 20 H s 159 4.388403 6 C s
257 3.782439 9 C dxy 243 3.426326 9 C px
Vector 383 Occ=0.000000D+00 E= 4.576777D+00
MO Center= 1.2D+00, -3.0D-01, 1.6D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
439 4.949762 20 H s 170 4.790600 6 C dxy
199 3.935429 7 C dxy 300 3.549118 11 C s
184 3.199112 7 C s 259 -2.991969 9 C dyy
419 -2.953239 18 H s 409 2.653842 17 H s
217 -2.636415 8 C s 242 -2.329646 9 C s
Vector 384 Occ=0.000000D+00 E= 4.628773D+00
MO Center= 1.4D+00, 4.9D-01, 3.0D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.817944 5 C s 271 -10.041151 10 C s
242 8.373265 9 C s 213 -7.655624 8 C s
143 -7.502059 5 C dyy 286 -7.188092 10 C dxy
155 -6.944182 6 C s 151 6.597159 6 C s
209 6.333735 8 C s 122 -6.112679 5 C s
Vector 385 Occ=0.000000D+00 E= 4.689906D+00
MO Center= -3.0D+00, 7.6D-01, -1.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.566096 1 C s 43 -4.719411 2 C s
39 2.062454 2 C s 6 1.866976 1 C s
44 1.717819 2 C px 36 1.623264 2 C px
10 -1.580272 1 C s 7 1.543411 1 C px
24 1.461360 1 C dxx 53 -1.433565 2 C dxx
Vector 386 Occ=0.000000D+00 E= 4.729764D+00
MO Center= 2.3D+00, 8.2D-01, 3.1D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -4.500091 10 C s 184 4.358396 7 C s
242 3.880270 9 C s 155 -2.902527 6 C s
286 -2.884805 10 C dxy 217 2.610229 8 C s
131 2.513883 5 C px 126 2.491740 5 C s
429 -2.425047 19 H s 300 -2.066760 11 C s
Vector 387 Occ=0.000000D+00 E= 4.787990D+00
MO Center= 1.2D+00, 7.2D-01, 3.6D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.445006 6 C s 242 -3.557566 9 C s
170 -3.215760 6 C dxy 409 -3.095748 17 H s
257 2.604543 9 C dxy 272 2.030756 10 C px
127 -1.949447 5 C px 439 1.950951 20 H s
126 1.762985 5 C s 160 -1.738851 6 C px
Vector 388 Occ=0.000000D+00 E= 4.997039D+00
MO Center= 1.4D+00, 1.6D-01, 2.4D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.219196 5 C s 101 -1.916811 4 O s
271 1.902815 10 C s 14 -1.874542 1 C s
122 -1.729048 5 C s 304 1.722595 11 C s
300 1.698613 11 C s 429 1.664211 19 H s
239 -1.650405 9 C px 277 1.644600 10 C py
Vector 389 Occ=0.000000D+00 E= 5.045933D+00
MO Center= -3.2D+00, 4.9D-01, -1.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 1.154711 5 C py 272 -0.961560 10 C px
8 -0.955431 1 C py 271 0.950355 10 C s
9 -0.862437 1 C pz 393 -0.857306 15 H py
389 -0.836849 15 H s 384 -0.751427 14 H pz
155 -0.731155 6 C s 390 0.682970 15 H s
Vector 390 Occ=0.000000D+00 E= 5.079208D+00
MO Center= -9.0D-01, -2.1D+00, 1.1D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
357 1.428661 13 O pz 353 -1.147692 13 O pz
361 -1.055364 13 O pz 217 1.020261 8 C s
126 -0.808942 5 C s 188 0.727497 7 C s
14 -0.711872 1 C s 304 -0.658852 11 C s
365 0.640354 13 O pz 273 0.599741 10 C py
Vector 391 Occ=0.000000D+00 E= 5.107645D+00
MO Center= -3.7D-01, 5.4D-01, -1.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.749214 2 C s 14 -1.566854 1 C s
286 -1.270224 10 C dxy 124 1.055420 5 C py
126 1.053101 5 C s 182 1.024099 7 C py
184 0.974434 7 C s 180 -0.914743 7 C s
228 -0.893708 8 C dxy 268 -0.888753 10 C px
Vector 392 Occ=0.000000D+00 E= 5.117672D+00
MO Center= -1.2D+00, 1.0D+00, -3.5D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.942330 1 C s 43 -1.943670 2 C s
126 -1.467492 5 C s 188 -1.272898 7 C s
131 -1.254085 5 C px 160 1.050421 6 C px
124 0.998026 5 C py 44 0.988500 2 C px
39 0.974740 2 C s 153 0.865858 6 C py
Vector 393 Occ=0.000000D+00 E= 5.121564D+00
MO Center= 2.6D-01, -1.6D+00, -3.4D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.521240 5 C s 217 1.522496 8 C s
304 -1.430189 11 C s 188 1.368249 7 C s
248 -1.260822 9 C py 14 1.223511 1 C s
160 -1.218883 6 C px 328 -1.195873 12 O pz
131 1.163550 5 C px 324 0.961229 12 O pz
Vector 394 Occ=0.000000D+00 E= 5.132337D+00
MO Center= 1.8D+00, 3.6D-01, 2.0D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 1.909194 6 C px 300 1.606871 11 C s
248 1.593700 9 C py 217 -1.584759 8 C s
188 -1.558949 7 C s 151 -1.476880 6 C s
155 1.401209 6 C s 180 1.357943 7 C s
304 1.341102 11 C s 126 -1.330597 5 C s
Vector 395 Occ=0.000000D+00 E= 5.143498D+00
MO Center= -1.0D+00, 1.2D+00, -5.8D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.039485 4 O s 127 0.992591 5 C px
156 -0.902722 6 C px 209 -0.907029 8 C s
155 -0.882288 6 C s 184 0.885648 7 C s
66 0.874882 3 O py 67 0.875220 3 O pz
101 0.852228 4 O s 141 -0.825810 5 C dxy
Vector 396 Occ=0.000000D+00 E= 5.242261D+00
MO Center= 1.3D+00, 7.9D-01, 3.6D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 4.672380 8 C dxx 201 -3.989973 7 C dyy
257 3.686889 9 C dxy 429 -3.532953 19 H s
419 3.476915 18 H s 273 3.247832 10 C py
180 -2.798674 7 C s 209 2.775083 8 C s
170 -2.674616 6 C dxy 199 -2.490738 7 C dxy
Vector 397 Occ=0.000000D+00 E= 5.256299D+00
MO Center= 6.0D-01, 6.3D-01, 3.4D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 3.988236 5 C py 272 -3.884260 10 C px
199 3.383527 7 C dxy 155 -3.168921 6 C s
227 -3.154442 8 C dxx 170 2.628479 6 C dxy
429 2.610981 19 H s 101 2.494121 4 O s
259 2.298234 9 C dyy 188 2.267615 7 C s
Vector 398 Occ=0.000000D+00 E= 5.339793D+00
MO Center= -4.1D-01, 8.3D-01, -4.4D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.426000 1 C s 217 3.083418 8 C s
43 -2.760784 2 C s 101 2.757559 4 O s
40 -2.372732 2 C px 159 -2.264411 6 C s
44 1.964643 2 C px 39 -1.938334 2 C s
141 1.816064 5 C dxy 228 1.667478 8 C dxy
Vector 399 Occ=0.000000D+00 E= 5.370751D+00
MO Center= -2.2D-01, 5.0D-01, -2.9D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 -3.413587 5 C py 14 3.386683 1 C s
43 -2.792236 2 C s 272 2.744945 10 C px
155 2.168515 6 C s 44 1.865477 2 C px
141 -1.769644 5 C dxy 157 -1.717924 6 C py
271 -1.709587 10 C s 228 -1.679036 8 C dxy
Vector 400 Occ=0.000000D+00 E= 5.431746D+00
MO Center= 8.3D-01, -1.7D+00, -1.8D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 3.611484 10 C dxy 273 -2.838040 10 C py
141 -2.688564 5 C dxy 124 -2.144141 5 C py
302 -1.881943 11 C py 358 -1.781407 13 O s
288 -1.670681 10 C dyy 127 1.550937 5 C px
301 -1.534677 11 C px 128 -1.481915 5 C py
Vector 401 Occ=0.000000D+00 E= 5.641263D+00
MO Center= -1.3D+00, 5.3D-01, 1.7D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
273 3.402388 10 C py 271 3.043379 10 C s
217 2.564505 8 C s 140 -2.491894 5 C dxx
127 -2.386964 5 C px 170 -2.372708 6 C dxy
300 2.279694 11 C s 128 2.253353 5 C py
39 2.220769 2 C s 43 -1.938758 2 C s
Vector 402 Occ=0.000000D+00 E= 5.774562D+00
MO Center= -6.5D-01, -2.0D+00, 1.3D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 3.564372 10 C s 126 -2.991677 5 C s
272 -2.349656 10 C px 285 -2.291651 10 C dxx
300 -1.903607 11 C s 362 1.844679 13 O s
329 -1.740537 12 O s 128 1.720003 5 C py
302 -1.665574 11 C py 143 1.638063 5 C dyy
Vector 403 Occ=0.000000D+00 E= 5.953733D+00
MO Center= -9.8D-01, 3.9D-01, 2.7D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.670219 6 C s 271 4.482812 10 C s
127 -4.182444 5 C px 242 -3.765250 9 C s
184 -3.068234 7 C s 126 -2.934164 5 C s
272 2.873143 10 C px 273 2.377771 10 C py
170 -2.241680 6 C dxy 213 2.061450 8 C s
Vector 404 Occ=0.000000D+00 E= 6.133412D+00
MO Center= -3.0D-01, -2.1D+00, 1.6D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 3.464192 10 C dxy 155 2.615786 6 C s
242 -2.032614 9 C s 257 1.938376 9 C dxy
143 1.876612 5 C dyy 298 -1.742744 11 C py
128 -1.643796 5 C py 126 -1.582830 5 C s
184 -1.575307 7 C s 272 1.500394 10 C px
Vector 405 Occ=0.000000D+00 E= 6.327771D+00
MO Center= -1.6D+00, 1.5D+00, -8.5D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 2.324827 2 C s 155 -2.317476 6 C s
39 -1.982719 2 C s 38 -1.955004 2 C pz
37 1.887337 2 C py 67 -1.560351 3 O pz
66 1.548616 3 O py 126 1.480977 5 C s
184 1.416474 7 C s 57 -1.395180 2 C dyz
Vector 406 Occ=0.000000D+00 E= 6.470030D+00
MO Center= 4.7D-01, -2.6D+00, -2.4D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 2.711906 9 C s 315 2.489893 11 C dxy
297 -2.186278 11 C px 285 1.922949 10 C dxx
298 1.846412 11 C py 317 -1.829553 11 C dyy
238 -1.604056 9 C s 296 -1.604190 11 C s
327 1.574664 12 O py 213 -1.486552 8 C s
Vector 407 Occ=0.000000D+00 E= 6.823560D+00
MO Center= 6.1D-01, -2.7D+00, -3.6D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 -1.281952 12 O dxz 126 1.249075 5 C s
341 -1.008082 12 O dyz 368 -0.778315 13 O dxz
272 0.723248 10 C px 273 -0.705089 10 C py
345 0.641207 12 O dxz 155 -0.555741 6 C s
347 0.512457 12 O dyz 301 -0.435113 11 C px
Vector 408 Occ=0.000000D+00 E= 6.836921D+00
MO Center= -1.5D+00, 1.6D+00, -1.0D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 -1.337489 6 C px 77 1.303335 3 O dxy
78 1.136070 3 O dxz 97 1.053521 4 O s
128 -0.950714 5 C py 184 0.795086 7 C s
83 -0.692967 3 O dxy 185 -0.661390 7 C px
143 -0.637069 5 C dyy 84 -0.608516 3 O dxz
Vector 409 Occ=0.000000D+00 E= 6.901701D+00
MO Center= -1.5D+00, 1.7D+00, -1.1D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 1.412851 5 C px 101 1.285837 4 O s
97 1.188245 4 O s 155 -1.091659 6 C s
273 -1.044475 10 C py 39 -1.002988 2 C s
80 0.915828 3 O dyz 184 0.897489 7 C s
271 -0.897244 10 C s 76 -0.834453 3 O dxx
Vector 410 Occ=0.000000D+00 E= 6.914968D+00
MO Center= -5.5D-01, -2.3D+00, 9.5D-03, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
370 1.536645 13 O dyz 217 1.261756 8 C s
272 -1.213680 10 C px 97 1.150395 4 O s
128 1.132525 5 C py 155 -1.127823 6 C s
242 0.965430 9 C s 376 -0.938209 13 O dyz
160 -0.758468 6 C px 159 -0.676518 6 C s
Vector 411 Occ=0.000000D+00 E= 6.947922D+00
MO Center= 8.8D-01, -2.7D+00, -4.6D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.526498 5 C s 301 -1.285987 11 C px
273 -1.243415 10 C py 358 -1.209068 13 O s
338 1.101774 12 O dxy 315 1.060163 11 C dxy
127 1.012022 5 C px 329 0.996920 12 O s
362 -0.946157 13 O s 271 -0.840230 10 C s
Vector 412 Occ=0.000000D+00 E= 7.019060D+00
MO Center= -1.3D+00, 6.2D-01, -4.6D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 1.782601 5 C py 155 -1.487440 6 C s
272 -1.390900 10 C px 271 1.321348 10 C s
141 -1.014134 5 C dxy 242 0.930946 9 C s
170 -0.836472 6 C dxy 107 0.809561 4 O dxz
273 0.773773 10 C py 79 0.652297 3 O dyy
Vector 413 Occ=0.000000D+00 E= 7.027203D+00
MO Center= -6.6D-01, -1.7D+00, -1.1D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 1.348047 13 O dxz 155 1.113468 6 C s
374 -0.959237 13 O dxz 170 0.830584 6 C dxy
271 -0.802940 10 C s 128 -0.756934 5 C py
43 0.655905 2 C s 286 -0.618219 10 C dxy
339 -0.609264 12 O dxz 316 -0.550792 11 C dxz
Vector 414 Occ=0.000000D+00 E= 7.070922D+00
MO Center= -1.2D+00, 4.9D-01, 6.9D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.792074 4 O s 217 1.491191 8 C s
109 1.318971 4 O dyz 155 -1.308543 6 C s
122 -1.145228 5 C s 126 1.120179 5 C s
115 -0.997426 4 O dyz 140 -1.000296 5 C dxx
160 -0.856499 6 C px 159 -0.850840 6 C s
Vector 415 Occ=0.000000D+00 E= 7.122390D+00
MO Center= -4.9D-02, -1.6D+00, -2.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 1.060420 11 C dxy 341 -0.877199 12 O dyz
126 0.858047 5 C s 286 0.776349 10 C dxy
347 0.704688 12 O dyz 339 0.666869 12 O dxz
170 -0.640020 6 C dxy 43 -0.609224 2 C s
128 -0.563714 5 C py 345 -0.536855 12 O dxz
Vector 416 Occ=0.000000D+00 E= 7.132234D+00
MO Center= -5.9D-01, -6.6D-01, -2.5D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 1.213095 10 C dxy 170 -1.052841 6 C dxy
257 0.863734 9 C dxy 341 0.814763 12 O dyz
143 0.760024 5 C dyy 199 -0.686245 7 C dxy
107 0.654819 4 O dxz 409 -0.632543 17 H s
347 -0.610997 12 O dyz 140 -0.581566 5 C dxx
Vector 417 Occ=0.000000D+00 E= 7.197697D+00
MO Center= -1.1D+00, 6.3D-02, 1.3D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 -1.255775 5 C dxy 286 -1.232146 10 C dxy
107 1.144800 4 O dxz 106 1.010696 4 O dxy
113 -0.985942 4 O dxz 257 -0.944055 9 C dxy
97 -0.928179 4 O s 112 -0.895073 4 O dxy
315 -0.819146 11 C dxy 155 -0.802112 6 C s
Vector 418 Occ=0.000000D+00 E= 7.281104D+00
MO Center= -4.1D-01, -2.0D+00, -1.0D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 4.616830 13 O s 329 -3.028712 12 O s
301 3.000377 11 C px 272 -2.155552 10 C px
126 -2.116677 5 C s 333 -1.559802 12 O s
68 1.527495 3 O s 302 -1.487086 11 C py
362 1.417657 13 O s 242 1.398950 9 C s
Vector 419 Occ=0.000000D+00 E= 7.295878D+00
MO Center= -1.4D+00, 1.0D+00, -7.7D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.438064 3 O s 39 2.019380 2 C s
42 1.959790 2 C pz 101 -1.929924 4 O s
41 -1.872905 2 C py 56 -1.455156 2 C dyy
58 -1.353272 2 C dzz 300 1.307244 11 C s
69 -1.239052 3 O px 71 1.197257 3 O pz
Vector 420 Occ=0.000000D+00 E= 7.330466D+00
MO Center= 1.4D-01, -1.6D+00, -4.8D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.617880 3 O s 329 2.363832 12 O s
317 -2.190333 11 C dyy 286 1.966222 10 C dxy
97 1.776726 4 O s 242 1.639211 9 C s
271 -1.404588 10 C s 155 -1.304659 6 C s
330 -1.277889 12 O px 257 1.231622 9 C dxy
Vector 421 Occ=0.000000D+00 E= 7.367349D+00
MO Center= -7.4D-01, -8.2D-02, -5.7D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.042113 3 O s 97 2.761080 4 O s
53 -1.930111 2 C dxx 10 -1.686383 1 C s
358 1.633057 13 O s 39 1.319765 2 C s
35 -1.307689 2 C s 86 -1.151906 3 O dyz
71 1.132855 3 O pz 70 -1.110992 3 O py
Vector 422 Occ=0.000000D+00 E= 7.391521D+00
MO Center= -9.1D-02, -2.0D+00, -2.2D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 4.419461 13 O s 329 3.873560 12 O s
314 -2.555920 11 C dxx 126 2.414521 5 C s
68 -2.023501 3 O s 242 2.005424 9 C s
296 -1.921517 11 C s 317 -1.775292 11 C dyy
331 1.733804 12 O py 273 -1.686151 10 C py
Vector 423 Occ=0.000000D+00 E= 7.468905D+00
MO Center= -1.0D+00, -5.5D-01, 1.6D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.071958 5 C s 14 -2.008272 1 C s
97 1.939368 4 O s 271 -1.871734 10 C s
155 -1.724605 6 C s 329 1.697212 12 O s
43 1.646446 2 C s 213 -1.569573 8 C s
304 1.521141 11 C s 314 -1.361113 11 C dxx
Vector 424 Occ=0.000000D+00 E= 7.494765D+00
MO Center= -9.4D-01, -9.3D-01, 1.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 2.119747 12 O s 217 2.012295 8 C s
300 1.815972 11 C s 159 -1.788167 6 C s
141 1.768816 5 C dxy 43 -1.735987 2 C s
14 1.598131 1 C s 126 1.595947 5 C s
314 -1.441183 11 C dxx 304 1.424592 11 C s
Vector 425 Occ=0.000000D+00 E= 7.581804D+00
MO Center= -1.0D+00, -5.8D-01, 2.6D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.957134 4 O s 155 -2.547699 6 C s
127 2.470921 5 C px 98 2.329869 4 O px
122 -1.985613 5 C s 242 1.593380 9 C s
271 -1.558834 10 C s 272 -1.429941 10 C px
140 -1.290908 5 C dxx 143 -1.255138 5 C dyy
Vector 426 Occ=0.000000D+00 E= 7.652155D+00
MO Center= -9.0D-01, -1.2D+00, 2.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
273 -2.387692 10 C py 97 2.248563 4 O s
127 2.070226 5 C px 358 2.016313 13 O s
98 1.869755 4 O px 449 -1.876793 21 H s
126 1.748551 5 C s 140 -1.717693 5 C dxx
122 -1.594300 5 C s 373 -1.433310 13 O dxy
Vector 427 Occ=0.000000D+00 E= 8.613479D+00
MO Center= 1.8D+00, 7.1D-01, 3.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 3.547997 8 C s 126 3.452597 5 C s
180 3.326998 7 C s 238 3.066115 9 C s
151 3.039245 6 C s 14 2.794780 1 C s
184 2.592379 7 C s 43 -2.477747 2 C s
267 2.475455 10 C s 242 2.092901 9 C s
Vector 428 Occ=0.000000D+00 E= 8.742738D+00
MO Center= 1.5D+00, 4.5D-01, 2.9D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 -3.755498 9 C s 151 3.697909 6 C s
267 -3.585489 10 C s 180 3.034782 7 C s
271 -2.689577 10 C s 184 2.627168 7 C s
155 2.461300 6 C s 242 -2.265323 9 C s
284 1.683847 10 C dzz 255 1.657051 9 C dzz
Vector 429 Occ=0.000000D+00 E= 8.752130D+00
MO Center= 1.2D+00, 5.1D-01, 3.1D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.104664 5 C s 122 3.653146 5 C s
209 -3.525302 8 C s 213 -3.090435 8 C s
267 2.986987 10 C s 151 2.459345 6 C s
140 -2.433211 5 C dxx 134 -2.036979 5 C dxx
139 -2.044457 5 C dzz 137 -2.007927 5 C dyy
Vector 430 Occ=0.000000D+00 E= 8.823859D+00
MO Center= -3.1D+00, 8.4D-01, -2.1D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.128845 1 C s 6 5.981087 1 C s
39 4.123574 2 C s 14 3.517401 1 C s
43 -3.333509 2 C s 18 -2.829565 1 C dxx
21 -2.827848 1 C dyy 23 -2.826136 1 C dzz
35 2.687772 2 C s 27 -2.190060 1 C dyy
Vector 431 Occ=0.000000D+00 E= 8.898248D+00
MO Center= -1.4D+00, 1.1D-01, -2.8D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.102028 2 C s 10 -4.800158 1 C s
300 -4.023324 11 C s 35 3.985291 2 C s
296 -3.170470 11 C s 50 -2.296177 2 C dyy
52 -2.298906 2 C dzz 56 -2.291401 2 C dyy
58 -2.297775 2 C dzz 47 -2.241144 2 C dxx
Vector 432 Occ=0.000000D+00 E= 8.905578D+00
MO Center= -4.1D-01, -9.6D-01, -1.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 6.768412 11 C s 39 5.566421 2 C s
296 4.546931 11 C s 10 -3.360754 1 C s
304 2.671543 11 C s 35 2.544355 2 C s
308 -2.466000 11 C dxx 311 -2.468705 11 C dyy
313 -2.457942 11 C dzz 314 -2.449033 11 C dxx
Vector 433 Occ=0.000000D+00 E= 8.977200D+00
MO Center= 1.5D+00, 6.9D-01, 3.4D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.816872 7 C s 271 5.360712 10 C s
155 -4.571113 6 C s 242 -4.179676 9 C s
188 -3.529577 7 C s 304 3.467546 11 C s
180 3.340357 7 C s 151 -2.709231 6 C s
267 2.680329 10 C s 300 -2.612752 11 C s
Vector 434 Occ=0.000000D+00 E= 8.994673D+00
MO Center= 1.6D+00, 4.9D-01, 2.9D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.122940 5 C s 213 5.626603 8 C s
155 -4.429019 6 C s 217 -4.337211 8 C s
159 3.654955 6 C s 242 -3.368793 9 C s
209 3.268053 8 C s 271 -2.659310 10 C s
122 2.526696 5 C s 140 -2.362750 5 C dxx
Vector 435 Occ=0.000000D+00 E= 9.105400D+00
MO Center= 1.5D+00, 3.7D-01, 2.8D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.136941 5 C s 271 -8.148880 10 C s
242 7.002227 9 C s 155 -6.589746 6 C s
213 -6.261971 8 C s 184 6.009792 7 C s
300 2.929394 11 C s 238 2.346181 9 C s
209 -2.153517 8 C s 217 2.089400 8 C s
Vector 436 Occ=0.000000D+00 E= 1.773403D+01
MO Center= -1.2D-01, -2.4D+00, -1.6D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
354 5.823378 13 O s 325 4.992460 12 O s
358 4.321058 13 O s 329 3.925184 12 O s
217 2.910455 8 C s 366 -2.472690 13 O dxx
369 -2.475116 13 O dyy 371 -2.484375 13 O dzz
337 -2.112275 12 O dxx 340 -2.117228 12 O dyy
Vector 437 Occ=0.000000D+00 E= 1.785579D+01
MO Center= -1.5D+00, 1.6D+00, -1.0D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 7.185182 3 O s 68 6.778267 3 O s
76 -3.143129 3 O dxx 79 -3.148057 3 O dyy
81 -3.148402 3 O dzz 217 -2.733707 8 C s
82 -2.694192 3 O dxx 85 -2.647871 3 O dyy
87 -2.645049 3 O dzz 72 -2.423845 3 O s
Vector 438 Occ=0.000000D+00 E= 1.798305D+01
MO Center= 9.6D-02, -2.3D+00, -2.0D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 6.091252 12 O s 325 5.406679 12 O s
358 -4.887515 13 O s 354 -4.358830 13 O s
126 2.875065 5 C s 337 -2.417390 12 O dxx
340 -2.425767 12 O dyy 342 -2.422278 12 O dzz
97 2.404072 4 O s 93 2.217416 4 O s
Vector 439 Occ=0.000000D+00 E= 1.801772D+01
MO Center= -1.1D+00, 6.4D-02, 3.2D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.550180 4 O s 93 6.742043 4 O s
108 -3.080372 4 O dyy 105 -3.057740 4 O dxx
110 -3.071830 4 O dzz 111 -2.885050 4 O dxx
116 -2.794843 4 O dzz 114 -2.779375 4 O dyy
127 2.375162 5 C px 68 -2.341019 3 O s
Vector 440 Occ=0.000000D+00 E= 3.482788D+01
MO Center= 1.8D+00, 6.3D-01, 3.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.069363 5 C s 242 3.275008 9 C s
14 3.238507 1 C s 209 3.228582 8 C s
184 3.163129 7 C s 151 2.861573 6 C s
238 2.711656 9 C s 180 2.692020 7 C s
43 -2.547053 2 C s 205 -2.155148 8 C s
Vector 441 Occ=0.000000D+00 E= 3.535147D+01
MO Center= -3.1D+00, 8.1D-01, -1.6D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.639162 1 C s 6 5.630873 1 C s
14 4.425114 1 C s 43 -4.206355 2 C s
2 -4.152280 1 C s 39 3.958000 2 C s
18 -2.541804 1 C dxx 21 -2.530563 1 C dyy
23 -2.529020 1 C dzz 24 -2.485261 1 C dxx
Vector 442 Occ=0.000000D+00 E= 3.582746D+01
MO Center= 1.5D+00, 8.5D-02, 2.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 7.047373 11 C s 184 -5.762631 7 C s
242 4.303454 9 C s 271 -4.256935 10 C s
180 -3.979138 7 C s 176 3.105207 7 C s
296 2.829764 11 C s 292 -2.717633 11 C s
43 2.692699 2 C s 14 -2.545977 1 C s
Vector 443 Occ=0.000000D+00 E= 3.588772D+01
MO Center= -2.0D+00, 1.0D+00, -3.1D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.621692 2 C s 10 -5.917838 1 C s
35 4.236475 2 C s 31 -4.175754 2 C s
53 -3.371542 2 C dxx 56 -3.308180 2 C dyy
58 -3.246017 2 C dzz 50 -2.566446 2 C dyy
52 -2.570196 2 C dzz 47 -2.532843 2 C dxx
Vector 444 Occ=0.000000D+00 E= 3.596682D+01
MO Center= 1.7D+00, 9.7D-01, 3.8D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.153341 6 C s 213 -5.360252 8 C s
217 4.759225 8 C s 242 4.533712 9 C s
151 3.608568 6 C s 209 -3.250938 8 C s
147 -3.134432 6 C s 160 -2.794807 6 C px
172 -2.724352 6 C dyy 205 2.677449 8 C s
Vector 445 Occ=0.000000D+00 E= 3.614795D+01
MO Center= 1.3D+00, -4.7D-01, 1.1D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.758700 8 C s 304 -5.352414 11 C s
188 4.831984 7 C s 184 -4.102776 7 C s
267 -3.978507 10 C s 271 -3.917149 10 C s
300 -3.683147 11 C s 296 -3.533941 11 C s
209 3.168577 8 C s 159 3.029905 6 C s
Vector 446 Occ=0.000000D+00 E= 3.630623D+01
MO Center= 1.2D+00, -4.9D-01, 1.2D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 5.014208 10 C s 300 -4.676354 11 C s
238 4.514041 9 C s 126 -4.155303 5 C s
151 -3.413841 6 C s 234 -2.796185 9 C s
285 -2.381747 10 C dxx 127 -2.298133 5 C px
292 2.295325 11 C s 217 2.256768 8 C s
Vector 447 Occ=0.000000D+00 E= 3.639544D+01
MO Center= 7.2D-01, 2.6D-01, 2.6D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.890165 5 C s 122 3.715766 5 C s
242 -3.267522 9 C s 267 3.186501 10 C s
118 -3.089908 5 C s 180 -3.101238 7 C s
140 -3.001420 5 C dxx 217 -2.793341 8 C s
184 -2.603253 7 C s 300 -2.583593 11 C s
Vector 448 Occ=0.000000D+00 E= 3.686530D+01
MO Center= 9.4D-01, 4.0D-01, 3.0D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.998075 5 C s 271 -5.747910 10 C s
155 -4.443968 6 C s 122 4.084392 5 C s
242 3.936206 9 C s 300 3.636004 11 C s
118 -3.063213 5 C s 151 -2.977907 6 C s
209 -2.980819 8 C s 238 2.964944 9 C s
Vector 449 Occ=0.000000D+00 E= 6.723145D+01
MO Center= 1.3D-01, -2.4D+00, -2.9D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 4.693759 12 O s 325 3.921258 12 O s
354 3.373589 13 O s 358 3.267856 13 O s
321 -3.194141 12 O s 217 2.869462 8 C s
350 -2.694570 13 O s 159 -2.090615 6 C s
320 1.999207 12 O s 343 -1.829841 12 O dxx
Vector 450 Occ=0.000000D+00 E= 6.768164D+01
MO Center= -1.5D+00, 1.5D+00, -1.1D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.227197 3 O s 64 4.980084 3 O s
60 -4.199856 3 O s 217 -2.693660 8 C s
59 2.612307 3 O s 82 -2.518361 3 O dxx
85 -2.482145 3 O dyy 87 -2.482029 3 O dzz
72 -2.457398 3 O s 76 -2.286897 3 O dxx
Vector 451 Occ=0.000000D+00 E= 6.811232D+01
MO Center= -4.8D-02, -2.6D+00, -1.4D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 -6.057816 13 O s 329 5.913249 12 O s
354 -3.814115 13 O s 325 3.328811 12 O s
350 3.286681 13 O s 321 -2.912045 12 O s
126 2.722391 5 C s 272 2.314101 10 C px
377 2.065099 13 O dzz 349 -2.033239 13 O s
Vector 452 Occ=0.000000D+00 E= 6.898112D+01
MO Center= -1.2D+00, 3.4D-01, 4.7D-01, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.802248 4 O s 93 5.084130 4 O s
89 -4.476697 4 O s 127 3.170185 5 C px
217 -3.148939 8 C s 111 -3.052272 4 O dxx
116 -2.950639 4 O dzz 114 -2.921740 4 O dyy
88 2.742734 4 O s 108 -2.496310 4 O dyy
center of mass
--------------
x = 0.03201149 y = -0.04915880 z = -0.00640798
moments of inertia (a.u.)
------------------
1823.899462749729 272.316943209019 -217.868337745384
272.316943209019 2323.544247970624 -34.899496057605
-217.868337745384 -34.899496057605 3831.931538857689
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -47.000000 -47.000000 94.000000
1 1 0 0 -0.659905 -0.275303 -0.275303 -0.109299
1 0 1 0 1.577706 0.565435 0.565435 0.446835
1 0 0 1 0.846521 -0.075062 -0.075062 0.996645
2 2 0 0 -42.581503 -630.605710 -630.605710 1218.629916
2 1 1 0 3.142356 69.415599 69.415599 -135.688842
2 1 0 1 -0.357824 -57.434026 -57.434026 114.510228
2 0 2 0 -65.529085 -468.800266 -468.800266 872.071446
2 0 1 1 1.804737 -10.852768 -10.852768 23.510273
2 0 0 2 -58.078544 -71.001595 -71.001595 83.924646
Line search:
step= 1.00 grad=-3.1D-07 hess= 2.1D-08 energy= -648.178809 mode=accept
new step= 1.00 predicted energy= -648.178809
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 C 6.0000 -3.46471525 0.76069492 -0.14859113
2 C 6.0000 -2.02922146 1.09233989 -0.39129983
3 O 8.0000 -1.59636882 1.86913102 -1.18197660
4 O 8.0000 -1.22755247 0.34474129 0.45004921
5 C 6.0000 0.15769916 0.46505403 0.35214697
6 C 6.0000 0.75182609 1.69665314 0.56200428
7 C 6.0000 2.13110347 1.80291034 0.51978372
8 C 6.0000 2.91051643 0.68123937 0.26990539
9 C 6.0000 2.30340655 -0.54290114 0.06805851
10 C 6.0000 0.91627226 -0.67975584 0.10856078
11 C 6.0000 0.38167682 -2.06627114 -0.10934322
12 O 8.0000 1.08690873 -2.96501465 -0.47389131
13 O 8.0000 -0.91702807 -2.27835934 0.13783338
14 H 1.0000 -3.69859783 0.83820184 0.91313512
15 H 1.0000 -3.65911822 -0.26874795 -0.45620120
16 H 1.0000 -4.08994148 1.43461993 -0.72613752
17 H 1.0000 0.13311441 2.56313084 0.74672032
18 H 1.0000 2.59570142 2.76721312 0.68234825
19 H 1.0000 3.98909869 0.76258297 0.23616342
20 H 1.0000 2.88186392 -1.43597478 -0.12763292
21 H 1.0000 -1.32901862 -1.44833920 0.41553584
Atomic Mass
-----------
C 12.000000
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 779.8534295745
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.1092986083 0.4468346219 0.9966445604
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C9H8O4 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 : 21
No. of electrons : 94
Alpha electrons : 47
Beta electrons : 47
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: 457
number of shells: 191
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-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.
--- ---------- --------- --------- ---------
C 0.70 49 20.0 434
O 0.60 49 18.0 434
H 0.35 45 21.0 434
Grid pruning is: on
Number of quadrature shells: 997
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 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.62541E-07
Largest S eigenvalue : 7.79428E-06
!! The overlap matrix has 5 vectors deemed linearly dependent with
eigenvalues:
4.63D-07 1.32D-06 3.50D-06 5.64D-06 7.79D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe0 formula=C9H8O4 charge=0 mult=1
Time after variat. SCF: 7856.0
Time prior to 1st pass: 7856.1
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.08 62083302
Stack Space remaining (MW): 62.26 62256188
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -648.1788093051 -1.43D+03 6.64D-07 4.98D-08 7917.3
d= 0,ls=0.0,diis 2 -648.1788092967 8.45D-09 4.31D-07 1.52D-07 7978.8
Total DFT energy = -648.178809296673
One electron energy = -2430.565477176927
Coulomb energy = 1088.073089519467
Exchange-Corr. energy = -85.539851213725
Nuclear repulsion energy = 779.853429574512
Numeric. integr. density = 93.999994419751
Total iterative time = 122.7s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.930198D+01
MO Center= -1.2D+00, 3.4D-01, 4.5D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.552835 4 O s 89 0.464187 4 O s
97 0.040649 4 O s
Vector 2 Occ=2.000000D+00 E=-1.925375D+01
MO Center= -9.2D-01, -2.3D+00, 1.4D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
349 0.552776 13 O s 350 0.464451 13 O s
358 0.031788 13 O s
Vector 3 Occ=2.000000D+00 E=-1.923253D+01
MO Center= -1.6D+00, 1.9D+00, -1.2D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.552749 3 O s 60 0.464518 3 O s
68 0.034358 3 O s
Vector 4 Occ=2.000000D+00 E=-1.919325D+01
MO Center= 1.1D+00, -3.0D+00, -4.7D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
320 0.552751 12 O s 321 0.464529 12 O s
329 0.034696 12 O s
Vector 5 Occ=2.000000D+00 E=-1.039241D+01
MO Center= -2.0D+00, 1.1D+00, -3.9D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565175 2 C s 31 0.455138 2 C s
39 0.078432 2 C s
Vector 6 Occ=2.000000D+00 E=-1.036346D+01
MO Center= 3.8D-01, -2.1D+00, -1.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
291 0.565209 11 C s 292 0.455025 11 C s
300 0.054861 11 C s 296 0.026044 11 C s
Vector 7 Occ=2.000000D+00 E=-1.032516D+01
MO Center= 1.6D-01, 4.7D-01, 3.5D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.565221 5 C s 118 0.454650 5 C s
126 0.047066 5 C s 122 0.029987 5 C s
Vector 8 Occ=2.000000D+00 E=-1.026775D+01
MO Center= 9.2D-01, -6.8D-01, 1.1D-01, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 0.565025 10 C s 263 0.454574 10 C s
271 0.036917 10 C s 267 0.032198 10 C s
Vector 9 Occ=2.000000D+00 E=-1.026013D+01
MO Center= -3.5D+00, 7.6D-01, -1.5D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565091 1 C s 2 0.455008 1 C s
10 0.055576 1 C s 14 0.031672 1 C s
6 0.027888 1 C s 43 -0.027511 2 C s
Vector 10 Occ=2.000000D+00 E=-1.025742D+01
MO Center= 2.1D+00, 1.8D+00, 5.2D-01, r^2= 8.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.556430 7 C s 176 0.447908 7 C s
146 0.096090 6 C s 147 0.077383 6 C s
184 0.041145 7 C s 180 0.031065 7 C s
Vector 11 Occ=2.000000D+00 E=-1.025545D+01
MO Center= 7.9D-01, 1.7D+00, 5.6D-01, r^2= 8.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.556849 6 C s 147 0.448115 6 C s
175 -0.096070 7 C s 176 -0.077286 7 C s
151 0.034006 6 C s 155 0.033461 6 C s
Vector 12 Occ=2.000000D+00 E=-1.025214D+01
MO Center= 2.3D+00, -5.3D-01, 7.1D-02, r^2= 5.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 0.561493 9 C s 234 0.451878 9 C s
204 0.062552 8 C s 205 0.050415 8 C s
238 0.033221 9 C s 242 0.031459 9 C s
Vector 13 Occ=2.000000D+00 E=-1.024909D+01
MO Center= 2.9D+00, 6.7D-01, 2.7D-01, r^2= 5.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 0.561189 8 C s 205 0.451693 8 C s
233 -0.062770 9 C s 234 -0.050447 9 C s
213 0.039446 8 C s 209 0.032707 8 C s
Vector 14 Occ=2.000000D+00 E=-1.183001D+00
MO Center= -1.3D+00, 7.2D-01, -3.5D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.418267 4 O s 97 0.255173 4 O s
64 0.230479 3 O s 35 0.197015 2 C s
68 0.147559 3 O s 89 -0.140004 4 O s
122 0.093137 5 C s 88 -0.090670 4 O s
31 -0.086181 2 C s 39 0.085186 2 C s
Vector 15 Occ=2.000000D+00 E=-1.141401D+00
MO Center= -2.7D-01, -2.1D+00, -5.0D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
354 0.407399 13 O s 325 0.242239 12 O s
358 0.241877 13 O s 296 0.221874 11 C s
350 -0.136651 13 O s 329 0.128274 12 O s
292 -0.095561 11 C s 349 -0.088600 13 O s
321 -0.082305 12 O s 64 -0.081362 3 O s
Vector 16 Occ=2.000000D+00 E=-1.098026D+00
MO Center= -1.5D+00, 1.2D+00, -5.5D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.415966 3 O s 93 -0.298212 4 O s
68 0.248429 3 O s 97 -0.197595 4 O s
60 -0.142030 3 O s 35 0.125848 2 C s
89 0.099523 4 O s 38 -0.092388 2 C pz
59 -0.092235 3 O s 37 0.088500 2 C py
Vector 17 Occ=2.000000D+00 E=-1.055844D+00
MO Center= 3.2D-01, -2.5D+00, -1.9D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 0.408959 12 O s 354 -0.315317 13 O s
329 0.281877 12 O s 358 -0.193855 13 O s
321 -0.140420 12 O s 297 0.112427 11 C px
350 0.105524 13 O s 296 0.098439 11 C s
320 -0.091102 12 O s 293 0.089733 11 C px
Vector 18 Occ=2.000000D+00 E=-9.176223D-01
MO Center= 1.3D+00, 4.9D-01, 2.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.215010 10 C s 122 0.213539 5 C s
238 0.200345 9 C s 151 0.196648 6 C s
180 0.197338 7 C s 209 0.182864 8 C s
93 -0.080394 4 O s 263 -0.080430 10 C s
271 0.078343 10 C s 118 -0.077506 5 C s
Vector 19 Occ=2.000000D+00 E=-8.321125D-01
MO Center= -9.6D-01, 7.0D-01, 7.7D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.271197 1 C s 35 0.201357 2 C s
209 0.180818 8 C s 122 -0.167137 5 C s
180 0.149297 7 C s 94 -0.126356 4 O px
68 -0.106984 3 O s 64 -0.104302 3 O s
238 0.104627 9 C s 2 -0.098588 1 C s
Vector 20 Occ=2.000000D+00 E=-8.127673D-01
MO Center= 1.1D+00, 3.5D-01, 2.6D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.278505 10 C s 151 -0.246106 6 C s
180 -0.223653 7 C s 238 0.200393 9 C s
263 -0.102154 10 C s 124 -0.089023 5 C py
147 0.088769 6 C s 6 0.086952 1 C s
296 0.085683 11 C s 176 0.084772 7 C s
Vector 21 Occ=2.000000D+00 E=-7.857337D-01
MO Center= -2.7D-01, 6.7D-01, 1.1D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.267894 1 C s 209 -0.233355 8 C s
122 0.191391 5 C s 151 0.173266 6 C s
238 -0.157600 9 C s 93 -0.111501 4 O s
2 -0.099296 1 C s 36 -0.090871 2 C px
205 0.085580 8 C s 10 0.080355 1 C s
Vector 22 Occ=2.000000D+00 E=-6.975734D-01
MO Center= -3.7D-01, 3.7D-01, 1.7D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.188353 4 O px 209 0.184424 8 C s
6 0.157804 1 C s 98 0.146027 4 O px
35 -0.143119 2 C s 90 0.125549 4 O px
296 -0.125268 11 C s 151 -0.123505 6 C s
267 -0.118615 10 C s 122 0.115951 5 C s
Vector 23 Occ=2.000000D+00 E=-6.807338D-01
MO Center= 1.2D+00, 2.4D-01, 2.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.241201 7 C s 238 -0.218641 9 C s
296 0.185690 11 C s 151 -0.152509 6 C s
124 -0.118330 5 C py 211 0.113287 8 C py
267 0.109666 10 C s 354 -0.105118 13 O s
268 -0.097137 10 C px 419 0.089076 18 H s
Vector 24 Occ=2.000000D+00 E=-6.450017D-01
MO Center= -3.3D-01, -1.5D+00, 1.5D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
355 0.246958 13 O px 296 0.207444 11 C s
351 0.165385 13 O px 359 0.158643 13 O px
449 -0.155650 21 H s 297 -0.131292 11 C px
325 -0.130453 12 O s 448 -0.127053 21 H s
356 -0.115626 13 O py 329 -0.109188 12 O s
Vector 25 Occ=2.000000D+00 E=-6.245709D-01
MO Center= 5.9D-01, 2.7D-01, 2.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.175218 5 C s 238 -0.150432 9 C s
269 0.146648 10 C py 35 0.142629 2 C s
123 0.127789 5 C px 151 -0.122291 6 C s
439 -0.103633 20 H s 265 0.100000 10 C py
242 -0.097764 9 C s 409 -0.097468 17 H s
Vector 26 Occ=2.000000D+00 E=-5.734333D-01
MO Center= 9.3D-01, -6.8D-02, 1.6D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.151040 8 C s 429 0.124257 19 H s
298 0.122417 11 C py 238 -0.121236 9 C s
93 -0.115501 4 O s 152 -0.115732 6 C px
356 0.108735 13 O py 269 -0.106154 10 C py
296 0.106612 11 C s 180 -0.105609 7 C s
Vector 27 Occ=2.000000D+00 E=-5.452684D-01
MO Center= -1.9D+00, 9.8D-01, -3.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.225053 2 C s 68 -0.166872 3 O s
36 -0.163601 2 C px 65 -0.160885 3 O px
7 0.151314 1 C px 14 -0.142429 1 C s
64 -0.142833 3 O s 69 -0.121693 3 O px
44 -0.113396 2 C px 61 -0.110761 3 O px
Vector 28 Occ=2.000000D+00 E=-5.429419D-01
MO Center= -3.6D-01, 8.1D-01, -1.1D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.187259 3 O s 68 0.164500 3 O s
94 -0.139215 4 O px 35 -0.131637 2 C s
95 -0.128372 4 O py 67 -0.124523 3 O pz
99 -0.121352 4 O py 98 -0.114934 4 O px
66 0.109962 3 O py 97 0.108750 4 O s
Vector 29 Occ=2.000000D+00 E=-5.364542D-01
MO Center= -7.8D-01, 6.1D-01, 5.0D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.200899 4 O pz 100 0.184291 4 O pz
92 0.135364 4 O pz 37 0.115449 2 C py
14 -0.111270 1 C s 304 0.110752 11 C s
66 0.101196 3 O py 38 0.096317 2 C pz
272 0.093180 10 C px 131 -0.090236 5 C px
Vector 30 Occ=2.000000D+00 E=-5.117478D-01
MO Center= 9.7D-01, 7.6D-01, 1.6D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.161188 7 C py 210 0.143054 8 C px
419 0.130586 18 H s 296 -0.121277 11 C s
178 0.111004 7 C py 429 0.103078 19 H s
124 -0.100239 5 C py 269 0.100718 10 C py
206 0.099424 8 C px 66 0.094800 3 O py
Vector 31 Occ=2.000000D+00 E=-4.974882D-01
MO Center= -7.0D-01, 6.7D-01, -1.3D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.161101 3 O pz 37 0.130988 2 C py
71 0.117975 3 O pz 63 0.110004 3 O pz
181 -0.110547 7 C px 379 0.104072 14 H s
211 -0.102527 8 C py 68 -0.100440 3 O s
240 0.099899 9 C py 9 0.097678 1 C pz
Vector 32 Occ=2.000000D+00 E=-4.763522D-01
MO Center= 1.8D-02, -1.7D+00, -1.2D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
299 0.223715 11 C pz 357 0.192227 13 O pz
361 0.163611 13 O pz 295 0.144201 11 C pz
353 0.128031 13 O pz 328 0.126211 12 O pz
303 0.114771 11 C pz 327 -0.113291 12 O py
332 0.108417 12 O pz 270 0.100046 10 C pz
Vector 33 Occ=2.000000D+00 E=-4.719901D-01
MO Center= 9.2D-01, -1.5D-01, 1.2D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.155410 6 C py 409 0.138359 17 H s
439 -0.138452 20 H s 240 0.122247 9 C py
239 -0.113002 9 C px 408 0.107787 17 H s
149 0.106908 6 C py 267 0.104313 10 C s
438 -0.104047 20 H s 122 -0.100849 5 C s
Vector 34 Occ=2.000000D+00 E=-4.644121D-01
MO Center= 6.3D-01, -1.4D+00, -1.3D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 0.213668 12 O s 325 0.188630 12 O s
327 -0.185845 12 O py 297 -0.134135 11 C px
323 -0.130956 12 O py 331 -0.127178 12 O py
326 0.121800 12 O px 298 0.112913 11 C py
328 -0.111853 12 O pz 239 -0.099645 9 C px
Vector 35 Occ=2.000000D+00 E=-4.570837D-01
MO Center= -2.1D+00, 4.6D-01, -3.0D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.178108 1 C py 399 0.148858 16 H s
96 -0.137710 4 O pz 68 0.134088 3 O s
66 0.128637 3 O py 389 -0.125395 15 H s
4 0.123258 1 C py 67 -0.118937 3 O pz
14 0.115072 1 C s 100 -0.115354 4 O pz
Vector 36 Occ=2.000000D+00 E=-4.482467D-01
MO Center= -1.7D+00, 7.6D-01, -5.5D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
399 0.184183 16 H s 7 -0.164263 1 C px
94 -0.140909 4 O px 9 -0.138563 1 C pz
398 0.127987 16 H s 98 -0.126883 4 O px
210 0.118266 8 C px 123 0.117118 5 C px
3 -0.112199 1 C px 93 0.108279 4 O s
Vector 37 Occ=2.000000D+00 E=-4.342240D-01
MO Center= -1.4D+00, 5.8D-01, 8.0D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.183642 4 O py 99 0.180452 4 O py
128 -0.158223 5 C py 379 -0.152533 14 H s
9 -0.148888 1 C pz 389 0.148647 15 H s
91 0.124592 4 O py 8 -0.123415 1 C py
66 0.109776 3 O py 211 -0.107682 8 C py
Vector 38 Occ=2.000000D+00 E=-4.286290D-01
MO Center= 6.4D-01, -4.3D-01, 2.1D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
356 0.221553 13 O py 358 -0.163949 13 O s
360 0.164631 13 O py 352 0.151267 13 O py
354 -0.137963 13 O s 181 0.130384 7 C px
419 0.123954 18 H s 152 -0.120873 6 C px
449 0.120324 21 H s 182 0.110599 7 C py
Vector 39 Occ=2.000000D+00 E=-4.083884D-01
MO Center= 1.1D-01, 6.3D-01, -7.2D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.153656 3 O pz 183 -0.123226 7 C pz
71 0.120574 3 O pz 125 -0.118099 5 C pz
66 0.115219 3 O py 154 -0.114379 6 C pz
241 -0.112148 9 C pz 70 0.104375 3 O py
63 0.103521 3 O pz 37 0.099824 2 C py
Vector 40 Occ=2.000000D+00 E=-3.975703D-01
MO Center= 1.3D+00, 5.5D-01, 1.6D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.143273 7 C py 240 0.131220 9 C py
212 -0.116081 8 C pz 439 -0.116020 20 H s
211 -0.103289 8 C py 186 0.097949 7 C py
178 0.096781 7 C py 124 0.090141 5 C py
244 0.088945 9 C py 438 -0.088945 20 H s
Vector 41 Occ=2.000000D+00 E=-3.881222D-01
MO Center= 8.9D-01, -3.7D-02, 1.5D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
356 0.161969 13 O py 268 0.146078 10 C px
210 0.142608 8 C px 239 -0.141479 9 C px
360 0.126764 13 O py 429 0.121174 19 H s
352 0.110093 13 O py 96 -0.109069 4 O pz
152 0.108851 6 C px 181 -0.107548 7 C px
Vector 42 Occ=2.000000D+00 E=-3.634803D-01
MO Center= -1.1D-01, 2.6D-01, -2.2D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 0.223845 5 C py 95 -0.198204 4 O py
99 -0.197369 4 O py 96 -0.135998 4 O pz
100 -0.136424 4 O pz 91 -0.134450 4 O py
66 0.130550 3 O py 67 0.126931 3 O pz
356 -0.126355 13 O py 70 0.115964 3 O py
Vector 43 Occ=2.000000D+00 E=-3.393281D-01
MO Center= 6.9D-02, -2.2D+00, -9.1D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
357 0.306108 13 O pz 361 0.280576 13 O pz
328 -0.261398 12 O pz 332 -0.221024 12 O pz
353 0.204105 13 O pz 324 -0.174013 12 O pz
299 -0.079250 11 C pz 355 0.075479 13 O px
101 -0.073998 4 O s 356 -0.072213 13 O py
Vector 44 Occ=2.000000D+00 E=-3.297980D-01
MO Center= -1.6D+00, 1.4D+00, -7.6D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.358744 3 O px 69 0.322112 3 O px
61 0.242990 3 O px 14 0.215387 1 C s
43 -0.163977 2 C s 44 0.143809 2 C px
95 -0.127276 4 O py 99 -0.117229 4 O py
67 0.113386 3 O pz 71 0.105151 3 O pz
Vector 45 Occ=2.000000D+00 E=-3.004510D-01
MO Center= 8.9D-01, -2.3D+00, -2.8D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
326 0.290677 12 O px 330 0.259003 12 O px
327 0.242132 12 O py 331 0.221240 12 O py
322 0.197811 12 O px 323 0.163915 12 O py
304 -0.124889 11 C s 355 0.125142 13 O px
269 0.122171 10 C py 300 -0.110972 11 C s
Vector 46 Occ=2.000000D+00 E=-2.908714D-01
MO Center= 1.3D+00, -3.3D-02, 1.5D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
270 0.223094 10 C pz 183 -0.198923 7 C pz
274 0.172752 10 C pz 187 -0.161856 7 C pz
154 -0.143814 6 C pz 241 0.144479 9 C pz
266 0.139183 10 C pz 328 -0.130557 12 O pz
179 -0.125392 7 C pz 158 -0.116209 6 C pz
Vector 47 Occ=2.000000D+00 E=-2.855912D-01
MO Center= 1.3D+00, 5.6D-01, 3.0D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.221530 5 C pz 212 -0.219101 8 C pz
129 0.189402 5 C pz 216 -0.181685 8 C pz
154 0.169822 6 C pz 241 -0.163119 9 C pz
121 0.138567 5 C pz 158 0.138702 6 C pz
208 -0.138116 8 C pz 245 -0.128340 9 C pz
Vector 48 Occ=0.000000D+00 E=-6.089161D-02
MO Center= 1.1D+00, -2.4D-01, 1.4D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 0.450719 10 C pz 133 -0.341883 5 C pz
187 0.270212 7 C pz 191 0.261044 7 C pz
274 0.243894 10 C pz 131 -0.233532 5 C px
249 -0.225398 9 C pz 43 -0.220972 2 C s
303 0.210560 11 C pz 129 -0.201858 5 C pz
Vector 49 Occ=0.000000D+00 E=-3.557703D-02
MO Center= 2.8D-01, 8.1D-01, 6.3D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -0.675568 2 C s 14 0.627291 1 C s
162 0.456817 6 C pz 131 -0.353907 5 C px
133 -0.354208 5 C pz 217 -0.343062 8 C s
160 0.329852 6 C px 188 -0.311571 7 C s
41 0.281030 2 C py 249 0.280228 9 C pz
Vector 50 Occ=0.000000D+00 E=-1.627479D-02
MO Center= -9.5D-01, 9.4D-01, 5.7D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.107917 1 C s 381 -0.746644 14 H s
411 -0.721744 17 H s 217 0.532569 8 C s
131 0.499290 5 C px 44 0.410899 2 C px
160 -0.407338 6 C px 161 0.342277 6 C py
42 0.322009 2 C pz 220 0.318506 8 C pz
Vector 51 Occ=0.000000D+00 E=-1.079823D-02
MO Center= -2.8D+00, 7.6D-01, 3.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.632706 1 C s 217 1.260486 8 C s
43 -1.229816 2 C s 381 -1.198918 14 H s
411 -1.129839 17 H s 391 -1.057112 15 H s
160 -0.913176 6 C px 401 -0.634132 16 H s
246 0.562458 9 C s 190 0.504542 7 C py
Vector 52 Occ=0.000000D+00 E= 1.383961D-03
MO Center= 2.3D+00, 2.1D+00, 5.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.072977 1 C s 43 -2.471017 2 C s
421 2.449662 18 H s 217 -2.244135 8 C s
190 -1.799181 7 C py 431 1.805459 19 H s
131 -1.494514 5 C px 188 -1.190641 7 C s
160 1.046295 6 C px 411 0.962340 17 H s
Vector 53 Occ=0.000000D+00 E= 1.725195D-02
MO Center= 1.4D+00, 9.8D-01, 5.1D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
411 3.439004 17 H s 217 2.824773 8 C s
431 -2.684292 19 H s 161 -2.252398 6 C py
159 -2.220214 6 C s 218 1.923740 8 C px
441 -1.899330 20 H s 189 -1.844504 7 C px
248 -1.656123 9 C py 421 1.113524 18 H s
Vector 54 Occ=0.000000D+00 E= 2.555366D-02
MO Center= -2.3D+00, 7.0D-01, 3.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.149862 1 C s 43 -4.387919 2 C s
401 -2.766569 16 H s 451 1.889523 21 H s
411 1.845789 17 H s 131 -1.758596 5 C px
160 1.592225 6 C px 248 1.361090 9 C py
161 -1.256016 6 C py 431 -1.260492 19 H s
Vector 55 Occ=0.000000D+00 E= 3.255800D-02
MO Center= -2.0D+00, 4.6D-01, 1.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.852194 1 C s 43 -4.859002 2 C s
381 -3.155209 14 H s 44 2.408456 2 C px
431 -2.093193 19 H s 15 1.816030 1 C px
411 1.819272 17 H s 160 1.710218 6 C px
218 1.662806 8 C px 391 1.599974 15 H s
Vector 56 Occ=0.000000D+00 E= 3.361079D-02
MO Center= 2.5D-01, 8.5D-01, 2.1D-01, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
421 -4.387838 18 H s 14 4.252952 1 C s
43 -3.453331 2 C s 190 3.372166 7 C py
411 2.836274 17 H s 441 2.831670 20 H s
161 -2.217177 6 C py 248 2.218210 9 C py
401 1.534088 16 H s 277 -1.524182 10 C py
Vector 57 Occ=0.000000D+00 E= 4.363267D-02
MO Center= 4.8D-01, -5.4D-01, 1.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 1.592919 15 H s 401 -1.292114 16 H s
14 -1.194052 1 C s 431 0.946888 19 H s
451 -0.920367 21 H s 220 0.803154 8 C pz
133 -0.790949 5 C pz 191 -0.761641 7 C pz
190 0.740916 7 C py 421 -0.733462 18 H s
Vector 58 Occ=0.000000D+00 E= 4.666021D-02
MO Center= -3.7D-01, 3.3D-01, 2.6D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.815727 1 C s 43 -5.210423 2 C s
44 2.225433 2 C px 188 -2.132616 7 C s
391 -2.116410 15 H s 401 2.094391 16 H s
441 -2.046221 20 H s 421 1.845589 18 H s
411 -1.830826 17 H s 15 1.629172 1 C px
Vector 59 Occ=0.000000D+00 E= 5.076116D-02
MO Center= 3.9D-01, 8.0D-03, 1.1D-01, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.730155 1 C s 43 -7.683935 2 C s
218 -4.346125 8 C px 431 4.274954 19 H s
441 -4.130267 20 H s 217 4.082459 8 C s
159 -3.896262 6 C s 44 3.845180 2 C px
247 3.150735 9 C px 15 2.959256 1 C px
Vector 60 Occ=0.000000D+00 E= 5.757704D-02
MO Center= 2.0D-01, 7.1D-01, -4.0D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.558408 1 C s 44 4.156696 2 C px
217 -3.418301 8 C s 160 2.809580 6 C px
431 -2.808697 19 H s 441 2.728714 20 H s
421 2.691622 18 H s 159 2.588960 6 C s
190 -2.562185 7 C py 381 2.382376 14 H s
Vector 61 Occ=0.000000D+00 E= 6.251751D-02
MO Center= -5.7D-01, 1.4D-01, 7.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 4.272890 5 C px 451 2.726317 21 H s
391 -2.711411 15 H s 14 2.474048 1 C s
411 -2.082583 17 H s 401 2.040210 16 H s
101 1.809137 4 O s 161 1.565320 6 C py
160 -1.549731 6 C px 304 -1.327425 11 C s
Vector 62 Occ=0.000000D+00 E= 7.127842D-02
MO Center= -7.3D-03, 8.4D-01, -6.9D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
411 3.221270 17 H s 160 2.792127 6 C px
421 -2.732597 18 H s 431 2.271997 19 H s
188 -2.191325 7 C s 304 1.810839 11 C s
381 -1.669432 14 H s 190 1.657816 7 C py
247 1.550601 9 C px 159 -1.504963 6 C s
Vector 63 Occ=0.000000D+00 E= 8.032406D-02
MO Center= -6.6D-01, -7.2D-01, 2.0D-02, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.674612 2 C s 14 -7.348995 1 C s
131 4.838678 5 C px 217 4.618234 8 C s
441 -4.418355 20 H s 160 -3.836415 6 C px
188 3.636714 7 C s 248 -3.176029 9 C py
15 -3.140488 1 C px 159 -3.076687 6 C s
Vector 64 Occ=0.000000D+00 E= 8.411898D-02
MO Center= 4.2D-01, 1.7D-01, -1.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 3.159083 10 C pz 133 -2.529494 5 C pz
304 -1.899590 11 C s 131 -1.880989 5 C px
14 -1.820873 1 C s 411 1.811182 17 H s
307 -1.770614 11 C pz 249 -1.646755 9 C pz
217 -1.608208 8 C s 188 1.585255 7 C s
Vector 65 Occ=0.000000D+00 E= 9.294074D-02
MO Center= -1.7D+00, 4.2D-01, 2.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 6.091857 7 C s 217 5.572825 8 C s
304 -4.778749 11 C s 17 3.670704 1 C pz
160 -3.551759 6 C px 381 -3.498672 14 H s
44 -3.465169 2 C px 130 -2.964086 5 C s
277 -2.681427 10 C py 189 -2.246311 7 C px
Vector 66 Occ=0.000000D+00 E= 9.442800D-02
MO Center= -7.9D-01, 7.8D-01, -5.0D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.818786 1 C s 44 3.593923 2 C px
131 2.961340 5 C px 421 2.472049 18 H s
190 -2.398714 7 C py 46 2.265499 2 C pz
278 -2.199635 10 C pz 133 2.129156 5 C pz
381 -2.091468 14 H s 16 2.069821 1 C py
Vector 67 Occ=0.000000D+00 E= 1.006446D-01
MO Center= -1.3D+00, 1.2D-01, -3.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.368011 2 C s 304 15.240167 11 C s
188 -10.861340 7 C s 14 -9.872689 1 C s
159 -6.814865 6 C s 277 6.609205 10 C py
219 6.444406 8 C py 247 5.359720 9 C px
190 5.147477 7 C py 15 -4.777535 1 C px
Vector 68 Occ=0.000000D+00 E= 1.047140D-01
MO Center= 1.6D+00, 1.0D+00, 2.9D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 8.986344 8 C s 131 6.201705 5 C px
190 5.532723 7 C py 159 -4.827407 6 C s
160 -4.364369 6 C px 14 3.984487 1 C s
421 -3.880117 18 H s 304 3.694531 11 C s
219 3.623006 8 C py 44 3.250860 2 C px
Vector 69 Occ=0.000000D+00 E= 1.079647D-01
MO Center= -4.6D-01, 7.7D-01, 3.4D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.808339 6 C s 217 -10.691069 8 C s
189 6.591341 7 C px 131 -5.251551 5 C px
161 4.954509 6 C py 275 4.827727 10 C s
130 4.623170 5 C s 411 -4.512984 17 H s
190 -4.314470 7 C py 43 3.840368 2 C s
Vector 70 Occ=0.000000D+00 E= 1.164040D-01
MO Center= -2.9D-01, 6.1D-01, 2.6D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.712607 1 C s 217 17.205122 8 C s
188 14.179533 7 C s 304 -13.128329 11 C s
43 -12.507685 2 C s 160 -9.923176 6 C px
130 -6.294135 5 C s 44 5.936910 2 C px
132 -5.682750 5 C py 159 -5.420434 6 C s
Vector 71 Occ=0.000000D+00 E= 1.226905D-01
MO Center= 7.1D-01, 2.8D-01, 3.4D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 8.085163 7 C s 304 -7.395224 11 C s
160 -5.290863 6 C px 411 -4.556513 17 H s
246 -4.114568 9 C s 43 3.942408 2 C s
219 -3.798439 8 C py 130 -3.651190 5 C s
218 -3.249744 8 C px 451 3.204997 21 H s
Vector 72 Occ=0.000000D+00 E= 1.240616D-01
MO Center= 1.8D+00, -3.3D-02, 4.3D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 -14.595212 11 C s 188 14.514125 7 C s
218 10.778406 8 C px 159 9.980716 6 C s
431 -8.655423 19 H s 219 -8.219558 8 C py
43 8.048026 2 C s 14 -7.479241 1 C s
247 -7.262975 9 C px 246 -5.728318 9 C s
Vector 73 Occ=0.000000D+00 E= 1.290288D-01
MO Center= 8.6D-01, 6.9D-01, 2.6D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.118726 8 C s 411 5.972241 17 H s
161 -4.731118 6 C py 431 -4.216491 19 H s
218 3.969460 8 C px 159 -3.326627 6 C s
248 -3.187898 9 C py 44 -3.102143 2 C px
189 -3.053382 7 C px 391 -2.585972 15 H s
Vector 74 Occ=0.000000D+00 E= 1.316005D-01
MO Center= 1.9D+00, 1.2D+00, 4.2D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 11.292176 11 C s 190 10.954563 7 C py
188 -9.930378 7 C s 421 -9.609701 18 H s
43 -6.973239 2 C s 159 -6.604678 6 C s
248 6.234308 9 C py 219 5.599331 8 C py
277 4.664749 10 C py 441 4.663820 20 H s
Vector 75 Occ=0.000000D+00 E= 1.365962D-01
MO Center= 4.5D-01, -4.3D-02, 4.6D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 7.438566 8 C s 14 -5.391726 1 C s
441 -4.826474 20 H s 44 -4.577922 2 C px
189 -4.592813 7 C px 451 -4.188142 21 H s
248 -4.144222 9 C py 131 -3.576885 5 C px
160 -3.291452 6 C px 246 3.293880 9 C s
Vector 76 Occ=0.000000D+00 E= 1.396671D-01
MO Center= -1.7D-01, 5.0D-01, 2.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.877630 8 C s 159 -4.040396 6 C s
401 -3.015425 16 H s 160 -2.961602 6 C px
17 -2.701300 1 C pz 451 2.651320 21 H s
189 -2.577691 7 C px 381 2.577190 14 H s
190 2.277633 7 C py 277 2.130000 10 C py
Vector 77 Occ=0.000000D+00 E= 1.415962D-01
MO Center= -1.0D+00, 7.0D-01, 3.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 21.899432 1 C s 43 -14.884290 2 C s
188 -10.495795 7 C s 160 8.663037 6 C px
217 -6.614938 8 C s 44 6.273402 2 C px
304 4.758736 11 C s 130 4.633696 5 C s
411 4.584038 17 H s 131 -4.291933 5 C px
Vector 78 Occ=0.000000D+00 E= 1.466866D-01
MO Center= 2.4D-01, -5.7D-01, -1.0D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 14.782755 8 C s 159 -9.074899 6 C s
14 -7.784883 1 C s 189 -7.312237 7 C px
160 -6.856725 6 C px 190 5.368698 7 C py
391 4.301865 15 H s 304 4.148093 11 C s
219 3.855586 8 C py 246 3.292450 9 C s
Vector 79 Occ=0.000000D+00 E= 1.513100D-01
MO Center= -1.0D+00, 1.3D+00, -8.5D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.699035 1 C s 44 8.831240 2 C px
43 -6.767463 2 C s 217 -6.642741 8 C s
160 5.641333 6 C px 133 4.409600 5 C pz
401 4.103076 16 H s 15 4.011485 1 C px
162 -3.926478 6 C pz 451 -3.669208 21 H s
Vector 80 Occ=0.000000D+00 E= 1.525966D-01
MO Center= 5.6D-01, -9.9D-02, 2.1D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 7.920995 20 H s 247 -7.139794 9 C px
219 -6.261651 8 C py 248 6.090498 9 C py
14 -5.934760 1 C s 217 -5.859309 8 C s
44 -5.773817 2 C px 189 5.305056 7 C px
305 -4.886278 11 C px 131 -4.850589 5 C px
Vector 81 Occ=0.000000D+00 E= 1.602482D-01
MO Center= -6.6D-01, 2.0D-01, 3.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.851798 1 C s 43 -16.912504 2 C s
217 -8.499195 8 C s 44 7.314669 2 C px
160 6.925652 6 C px 188 -5.961142 7 C s
132 4.892656 5 C py 248 4.599071 9 C py
15 4.191767 1 C px 381 -4.166820 14 H s
Vector 82 Occ=0.000000D+00 E= 1.647503D-01
MO Center= 7.2D-01, -8.0D-01, -1.8D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.612835 2 C s 14 -13.003830 1 C s
188 8.163926 7 C s 304 -7.667343 11 C s
218 6.369188 8 C px 130 -6.235798 5 C s
217 6.057557 8 C s 431 -5.749589 19 H s
246 -5.352995 9 C s 305 5.274242 11 C px
Vector 83 Occ=0.000000D+00 E= 1.709418D-01
MO Center= -5.6D-01, 6.7D-01, 1.2D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 10.133326 8 C s 219 8.179515 8 C py
159 -7.352312 6 C s 188 -7.315106 7 C s
189 -7.302374 7 C px 304 4.621859 11 C s
391 4.539900 15 H s 246 4.314169 9 C s
421 4.150927 18 H s 161 3.922274 6 C py
Vector 84 Occ=0.000000D+00 E= 1.729355D-01
MO Center= -5.1D-01, 2.5D-01, 6.0D-02, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 27.066694 8 C s 159 -19.899225 6 C s
160 -13.530058 6 C px 189 -11.307352 7 C px
190 10.301316 7 C py 275 -9.553175 10 C s
131 9.150167 5 C px 218 -9.068205 8 C px
130 -8.577226 5 C s 441 -8.610391 20 H s
Vector 85 Occ=0.000000D+00 E= 1.842589D-01
MO Center= -1.9D-01, 2.9D-01, 2.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 15.532996 1 C s 217 -13.173546 8 C s
188 -12.697400 7 C s 43 -9.672618 2 C s
161 8.140028 6 C py 44 7.723643 2 C px
159 7.677599 6 C s 218 7.097901 8 C px
411 -6.732992 17 H s 160 5.873766 6 C px
Vector 86 Occ=0.000000D+00 E= 1.873596D-01
MO Center= -2.1D-02, 4.7D-01, -1.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 34.800511 1 C s 43 -29.699522 2 C s
44 15.019487 2 C px 217 10.741193 8 C s
15 9.009804 1 C px 160 -7.192551 6 C px
159 -6.877848 6 C s 304 -5.907499 11 C s
131 4.704406 5 C px 218 -4.548098 8 C px
Vector 87 Occ=0.000000D+00 E= 1.910361D-01
MO Center= 8.8D-01, 4.9D-01, 2.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 24.274042 8 C s 159 -17.868647 6 C s
189 -15.467269 7 C px 304 9.307664 11 C s
275 -8.229184 10 C s 219 8.102994 8 C py
190 7.207335 7 C py 43 -7.094480 2 C s
131 -6.670945 5 C px 161 -6.305609 6 C py
Vector 88 Occ=0.000000D+00 E= 1.943990D-01
MO Center= 7.6D-01, 5.8D-01, 2.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.039099 1 C s 44 14.495052 2 C px
131 11.402094 5 C px 277 -7.410361 10 C py
130 -5.907151 5 C s 43 -4.940573 2 C s
246 -4.913604 9 C s 15 4.010763 1 C px
133 3.763915 5 C pz 247 3.230195 9 C px
Vector 89 Occ=0.000000D+00 E= 1.978692D-01
MO Center= 1.7D-01, 1.3D-01, 3.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -23.951885 2 C s 14 22.797576 1 C s
217 18.190521 8 C s 159 -10.416218 6 C s
131 -9.564080 5 C px 189 -9.433536 7 C px
44 8.186646 2 C px 304 -6.891217 11 C s
132 -4.994641 5 C py 247 -4.779981 9 C px
Vector 90 Occ=0.000000D+00 E= 2.017146D-01
MO Center= -2.8D-01, 1.1D-02, 4.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 24.020365 11 C s 188 -23.164179 7 C s
14 -21.071701 1 C s 43 20.387363 2 C s
277 12.652971 10 C py 276 11.278943 10 C px
246 10.992048 9 C s 219 10.561054 8 C py
130 7.994217 5 C s 160 7.366773 6 C px
Vector 91 Occ=0.000000D+00 E= 2.059034D-01
MO Center= 4.8D-01, 3.9D-01, 3.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 26.028880 1 C s 217 -26.123541 8 C s
43 -25.738074 2 C s 159 16.926596 6 C s
188 -16.442791 7 C s 189 13.572010 7 C px
130 13.199186 5 C s 160 12.720821 6 C px
161 10.258599 6 C py 304 9.253892 11 C s
Vector 92 Occ=0.000000D+00 E= 2.143470D-01
MO Center= -9.9D-01, 6.4D-02, 1.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 28.463597 8 C s 159 -18.151918 6 C s
43 -15.462239 2 C s 14 13.957703 1 C s
189 -12.905252 7 C px 160 -11.284626 6 C px
130 -8.898872 5 C s 188 7.493243 7 C s
275 -7.145399 10 C s 161 -6.662174 6 C py
Vector 93 Occ=0.000000D+00 E= 2.167071D-01
MO Center= 4.1D-01, 2.7D-01, 5.1D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 25.785824 1 C s 44 17.071300 2 C px
278 -10.731678 10 C pz 133 9.779373 5 C pz
43 -9.343366 2 C s 217 -8.740282 8 C s
131 8.615132 5 C px 160 7.893685 6 C px
132 -6.399649 5 C py 15 6.063344 1 C px
Vector 94 Occ=0.000000D+00 E= 2.276351D-01
MO Center= -3.6D-01, 8.6D-01, -1.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 39.083281 8 C s 160 -24.780206 6 C px
188 19.624367 7 C s 159 -18.577547 6 C s
43 -15.592595 2 C s 189 -13.905522 7 C px
130 -11.901337 5 C s 276 -10.697880 10 C px
304 -9.727325 11 C s 161 -8.550088 6 C py
Vector 95 Occ=0.000000D+00 E= 2.410449D-01
MO Center= 3.4D-01, -4.9D-01, 5.9D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 7.845819 5 C px 133 5.152717 5 C pz
189 4.836218 7 C px 304 4.712511 11 C s
217 -4.565032 8 C s 43 4.419079 2 C s
277 3.991145 10 C py 305 4.001285 11 C px
247 3.754234 9 C px 278 -3.589084 10 C pz
Vector 96 Occ=0.000000D+00 E= 2.427687D-01
MO Center= -6.5D-01, 7.5D-01, 2.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 46.187329 8 C s 159 -29.810922 6 C s
160 -24.404841 6 C px 189 -19.241655 7 C px
130 -15.163567 5 C s 131 14.556628 5 C px
190 14.305227 7 C py 275 -11.988324 10 C s
14 10.597515 1 C s 188 9.811299 7 C s
Vector 97 Occ=0.000000D+00 E= 2.495686D-01
MO Center= 7.7D-01, 2.3D-01, -2.0D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -32.587368 8 C s 159 31.969182 6 C s
188 28.903641 7 C s 304 -28.809795 11 C s
14 -24.221023 1 C s 219 -22.719973 8 C py
43 20.201934 2 C s 189 18.112825 7 C px
246 -16.182720 9 C s 190 -15.235201 7 C py
Vector 98 Occ=0.000000D+00 E= 2.535366D-01
MO Center= 1.3D+00, 2.0D-01, 3.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 37.380970 8 C s 159 -31.525546 6 C s
189 -22.243259 7 C px 219 18.033348 8 C py
304 16.860946 11 C s 190 15.142870 7 C py
275 -13.072873 10 C s 131 11.961377 5 C px
188 -11.251394 7 C s 161 -10.902430 6 C py
Vector 99 Occ=0.000000D+00 E= 2.602138D-01
MO Center= 5.4D-01, -2.2D-03, 1.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 -44.916613 11 C s 188 43.293482 7 C s
219 -19.151796 8 C py 247 -17.030961 9 C px
277 -16.111272 10 C py 159 15.956269 6 C s
14 13.651093 1 C s 246 -12.701590 9 C s
248 -11.091446 9 C py 306 -10.064929 11 C py
Vector 100 Occ=0.000000D+00 E= 2.663859D-01
MO Center= 2.6D-01, -2.6D-01, -1.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 47.837683 7 C s 304 -42.090600 11 C s
217 34.741837 8 C s 160 -20.022495 6 C px
130 -16.485798 5 C s 132 -14.276359 5 C py
276 -14.337392 10 C px 248 -14.158778 9 C py
277 -13.644307 10 C py 247 -13.448332 9 C px
Vector 101 Occ=0.000000D+00 E= 2.729932D-01
MO Center= -1.2D+00, 2.3D-01, -1.8D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 29.516759 8 C s 188 24.561901 7 C s
160 -17.951273 6 C px 130 -16.082499 5 C s
159 -14.640249 6 C s 304 -14.614343 11 C s
131 14.392245 5 C px 43 11.544504 2 C s
189 -10.412464 7 C px 248 -9.722644 9 C py
Vector 102 Occ=0.000000D+00 E= 2.832746D-01
MO Center= 7.4D-01, 1.4D+00, 4.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 17.184119 7 C s 304 -16.905439 11 C s
131 11.493492 5 C px 160 -11.288938 6 C px
43 11.216108 2 C s 190 -11.187314 7 C py
130 -10.358462 5 C s 421 8.884258 18 H s
217 8.570123 8 C s 246 -7.912412 9 C s
Vector 103 Occ=0.000000D+00 E= 2.892057D-01
MO Center= 5.1D-01, -6.6D-01, 3.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 14.959288 7 C s 160 -13.406935 6 C px
131 11.904436 5 C px 217 10.353914 8 C s
304 -10.077823 11 C s 130 -9.389088 5 C s
246 -7.857275 9 C s 247 -7.817679 9 C px
441 6.672078 20 H s 14 -6.443767 1 C s
Vector 104 Occ=0.000000D+00 E= 2.913484D-01
MO Center= -5.7D-01, -3.7D-01, -7.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.502254 2 C s 14 -12.393549 1 C s
39 6.313703 2 C s 44 -5.013657 2 C px
72 -4.325180 3 O s 101 -4.274331 4 O s
15 -3.940398 1 C px 277 3.283633 10 C py
304 2.555179 11 C s 391 -2.404311 15 H s
Vector 105 Occ=0.000000D+00 E= 3.018919D-01
MO Center= -7.3D-01, 2.0D-01, -3.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 7.917185 8 C s 159 -6.691741 6 C s
218 -6.389175 8 C px 160 -6.275887 6 C px
131 5.924968 5 C px 247 4.798039 9 C px
43 4.463787 2 C s 219 4.163775 8 C py
248 -3.998694 9 C py 275 -3.638311 10 C s
Vector 106 Occ=0.000000D+00 E= 3.085720D-01
MO Center= -4.2D-01, -1.3D+00, 2.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 26.389326 1 C s 43 -15.675904 2 C s
159 -15.039325 6 C s 217 12.330991 8 C s
188 -12.073652 7 C s 44 11.480729 2 C px
190 9.309201 7 C py 219 8.394695 8 C py
247 8.420342 9 C px 304 8.226157 11 C s
Vector 107 Occ=0.000000D+00 E= 3.110471D-01
MO Center= 4.6D-01, -2.1D-01, 2.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 43.626343 8 C s 159 -29.526407 6 C s
189 -21.451100 7 C px 160 -17.385674 6 C px
161 -14.539294 6 C py 190 13.297734 7 C py
275 -13.015869 10 C s 219 10.568575 8 C py
130 -10.350255 5 C s 248 -9.933117 9 C py
Vector 108 Occ=0.000000D+00 E= 3.126831D-01
MO Center= 3.0D-01, -1.8D+00, -4.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.890203 1 C s 306 -5.283791 11 C py
304 -5.152779 11 C s 190 -4.913352 7 C py
218 4.929782 8 C px 160 3.593118 6 C px
132 -3.517711 5 C py 248 -3.421588 9 C py
188 3.396049 7 C s 450 -3.203417 21 H s
Vector 109 Occ=0.000000D+00 E= 3.174167D-01
MO Center= -8.3D-01, 5.4D-01, -5.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 23.829691 8 C s 14 22.623497 1 C s
43 -17.847291 2 C s 160 -14.215729 6 C px
159 -12.787806 6 C s 304 -9.895709 11 C s
188 9.832170 7 C s 218 -8.294903 8 C px
130 -7.519171 5 C s 189 -7.545458 7 C px
Vector 110 Occ=0.000000D+00 E= 3.212450D-01
MO Center= -5.4D-01, -9.3D-01, 2.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 10.765125 8 C s 159 -8.426258 6 C s
218 -7.468718 8 C px 160 -7.362325 6 C px
304 7.322396 11 C s 276 -6.165393 10 C px
362 -5.821184 13 O s 247 5.142730 9 C px
101 -5.002139 4 O s 189 -4.750866 7 C px
Vector 111 Occ=0.000000D+00 E= 3.243499D-01
MO Center= -4.6D-01, 7.4D-01, -2.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 29.498948 1 C s 43 -28.793190 2 C s
159 14.698259 6 C s 217 -13.450468 8 C s
218 10.879029 8 C px 160 10.038163 6 C px
131 -9.435492 5 C px 275 8.228142 10 C s
277 -8.060847 10 C py 190 -8.016672 7 C py
Vector 112 Occ=0.000000D+00 E= 3.303632D-01
MO Center= 6.7D-01, -7.8D-01, -2.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 35.407960 8 C s 160 -19.946405 6 C px
159 -19.186791 6 C s 43 -18.447434 2 C s
189 -13.601966 7 C px 218 -13.035811 8 C px
14 11.194770 1 C s 188 10.683158 7 C s
130 -8.628532 5 C s 275 -8.030612 10 C s
Vector 113 Occ=0.000000D+00 E= 3.396364D-01
MO Center= 1.1D-01, 2.9D-01, 3.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 21.684052 1 C s 217 -15.024817 8 C s
188 -14.464514 7 C s 160 12.733789 6 C px
304 12.314335 11 C s 132 11.874139 5 C py
43 -10.923598 2 C s 276 9.805978 10 C px
44 9.156552 2 C px 411 8.565323 17 H s
Vector 114 Occ=0.000000D+00 E= 3.418947D-01
MO Center= 5.3D-01, 4.5D-01, -7.6D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.352553 1 C s 44 10.744166 2 C px
248 -9.089340 9 C py 304 -8.820902 11 C s
43 -7.090436 2 C s 131 6.522853 5 C px
190 -6.498007 7 C py 217 6.401380 8 C s
161 6.035656 6 C py 132 -5.365300 5 C py
Vector 115 Occ=0.000000D+00 E= 3.539483D-01
MO Center= -4.3D-01, -1.1D-02, 6.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.386945 4 O s 131 7.740925 5 C px
276 -6.110670 10 C px 247 5.981375 9 C px
218 -5.818100 8 C px 441 -4.291532 20 H s
132 -3.905386 5 C py 431 3.503949 19 H s
14 3.153455 1 C s 184 -3.055023 7 C s
Vector 116 Occ=0.000000D+00 E= 3.554051D-01
MO Center= -3.2D-01, -3.4D-01, -4.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -17.412058 2 C s 14 17.170150 1 C s
217 -13.079260 8 C s 159 12.013520 6 C s
190 -10.380421 7 C py 362 -7.366390 13 O s
277 -7.176680 10 C py 305 -6.692886 11 C px
275 6.419212 10 C s 160 6.055458 6 C px
Vector 117 Occ=0.000000D+00 E= 3.590746D-01
MO Center= 1.2D+00, -6.1D-01, -4.0D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 23.731961 7 C s 14 -21.203187 1 C s
43 18.625568 2 C s 304 -18.683933 11 C s
217 17.197213 8 C s 248 -11.882059 9 C py
189 -10.537208 7 C px 44 -10.288099 2 C px
130 -9.802929 5 C s 218 7.793839 8 C px
Vector 118 Occ=0.000000D+00 E= 3.646816D-01
MO Center= 1.6D-01, -9.0D-01, 3.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.596964 2 C s 14 -13.534192 1 C s
217 -7.561998 8 C s 190 -7.501838 7 C py
246 -7.299031 9 C s 277 -7.299939 10 C py
188 7.256782 7 C s 101 6.822423 4 O s
130 -5.504943 5 C s 304 -5.398244 11 C s
Vector 119 Occ=0.000000D+00 E= 3.726829D-01
MO Center= 4.0D-01, -6.2D-01, -1.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 21.421335 8 C s 160 -14.053633 6 C px
159 -13.007977 6 C s 362 -12.532765 13 O s
247 12.463839 9 C px 218 -10.688599 8 C px
276 -10.600658 10 C px 219 9.206347 8 C py
304 8.707567 11 C s 441 -8.303528 20 H s
Vector 120 Occ=0.000000D+00 E= 3.832644D-01
MO Center= -4.6D-01, 6.1D-01, -4.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.378315 1 C s 44 11.535178 2 C px
188 -5.746265 7 C s 160 5.609851 6 C px
217 -4.933510 8 C s 271 4.639147 10 C s
43 -3.831183 2 C s 184 -3.437695 7 C s
101 -3.361830 4 O s 102 3.331574 4 O px
Vector 121 Occ=0.000000D+00 E= 3.898781D-01
MO Center= 3.9D-01, 2.6D-01, -1.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 7.716412 5 C px 304 -7.606891 11 C s
218 7.501469 8 C px 44 6.360474 2 C px
271 -6.131236 10 C s 43 5.512218 2 C s
188 5.465514 7 C s 247 -5.440111 9 C px
431 -4.113439 19 H s 130 -4.009018 5 C s
Vector 122 Occ=0.000000D+00 E= 4.013699D-01
MO Center= -1.5D+00, 2.0D-01, 1.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 25.186162 2 C s 14 -21.930315 1 C s
217 -18.753716 8 C s 160 13.220385 6 C px
44 -10.447022 2 C px 159 9.412169 6 C s
362 -9.450476 13 O s 304 8.324256 11 C s
450 7.603367 21 H s 188 -6.664577 7 C s
Vector 123 Occ=0.000000D+00 E= 4.224360D-01
MO Center= 2.0D-01, 3.1D-01, 2.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 17.801472 8 C s 160 -12.506853 6 C px
159 -11.071265 6 C s 190 8.529951 7 C py
44 -8.328715 2 C px 14 -7.424467 1 C s
131 7.234631 5 C px 218 -7.266012 8 C px
188 6.034493 7 C s 276 -5.683408 10 C px
Vector 124 Occ=0.000000D+00 E= 4.278477D-01
MO Center= 2.5D-01, -1.3D+00, 8.2D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.096520 2 C s 159 -12.335632 6 C s
217 11.642533 8 C s 14 -11.087299 1 C s
304 10.223930 11 C s 219 6.911147 8 C py
189 -6.778088 7 C px 190 6.682760 7 C py
276 6.533739 10 C px 101 6.329321 4 O s
Vector 125 Occ=0.000000D+00 E= 4.348311D-01
MO Center= -1.3D+00, 1.9D-01, -1.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 6.927705 5 C px 277 5.014414 10 C py
10 4.870447 1 C s 160 -4.266455 6 C px
155 -4.240642 6 C s 217 3.779572 8 C s
247 3.689063 9 C px 39 3.473226 2 C s
304 3.447283 11 C s 72 -3.213945 3 O s
Vector 126 Occ=0.000000D+00 E= 4.415043D-01
MO Center= 3.1D-02, -3.4D-02, 1.8D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 17.637146 8 C s 188 12.361119 7 C s
160 -10.493905 6 C px 43 -10.077927 2 C s
130 -9.360057 5 C s 159 -8.998527 6 C s
277 -8.964989 10 C py 14 8.336319 1 C s
304 -8.063659 11 C s 126 6.729516 5 C s
Vector 127 Occ=0.000000D+00 E= 4.502393D-01
MO Center= -1.3D+00, 8.0D-01, -1.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 -7.819040 11 C s 188 7.623023 7 C s
72 6.060798 3 O s 131 5.971673 5 C px
217 5.562968 8 C s 10 -5.264688 1 C s
242 -5.286885 9 C s 248 -4.975380 9 C py
362 4.633955 13 O s 160 -4.273061 6 C px
Vector 128 Occ=0.000000D+00 E= 4.545251D-01
MO Center= 8.4D-01, 8.5D-01, 2.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 13.134351 11 C s 188 -10.600504 7 C s
242 6.171269 9 C s 217 -6.118897 8 C s
247 6.051870 9 C px 132 5.052853 5 C py
130 4.659781 5 C s 219 4.517063 8 C py
160 4.422645 6 C px 248 4.382474 9 C py
Vector 129 Occ=0.000000D+00 E= 4.772637D-01
MO Center= 6.7D-02, 5.8D-01, -1.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.819210 1 C s 217 -7.425508 8 C s
43 -6.790135 2 C s 160 4.952438 6 C px
189 4.838782 7 C px 155 4.168690 6 C s
277 -4.099150 10 C py 159 3.845227 6 C s
304 -3.842567 11 C s 72 3.805174 3 O s
Vector 130 Occ=0.000000D+00 E= 4.777446D-01
MO Center= -2.1D-01, 6.8D-02, 1.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.212917 2 C s 14 -10.939998 1 C s
217 -9.434827 8 C s 160 7.683521 6 C px
155 5.619151 6 C s 72 -5.527328 3 O s
131 -5.496755 5 C px 159 5.067089 6 C s
305 4.500917 11 C px 333 -4.321046 12 O s
Vector 131 Occ=0.000000D+00 E= 4.868949D-01
MO Center= 1.2D-01, 2.3D-01, 1.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -29.773038 2 C s 14 29.189243 1 C s
217 25.517562 8 C s 160 -13.102915 6 C px
159 -10.923783 6 C s 44 10.456634 2 C px
188 10.360921 7 C s 304 -9.145884 11 C s
126 8.237894 5 C s 189 -7.088349 7 C px
Vector 132 Occ=0.000000D+00 E= 4.972111D-01
MO Center= 1.4D+00, -1.1D-01, 2.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 15.065850 11 C s 43 13.988121 2 C s
14 -10.809454 1 C s 188 -10.760651 7 C s
300 8.248931 11 C s 247 6.139365 9 C px
131 5.949198 5 C px 333 -5.702828 12 O s
126 -5.633538 5 C s 132 4.945451 5 C py
Vector 133 Occ=0.000000D+00 E= 5.046640D-01
MO Center= 5.5D-01, 3.6D-01, 3.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 20.392310 8 C s 159 -17.693967 6 C s
43 -11.042404 2 C s 300 10.433751 11 C s
14 9.958388 1 C s 189 -9.052258 7 C px
190 7.911332 7 C py 219 7.652983 8 C py
304 7.596784 11 C s 160 -7.461624 6 C px
Vector 134 Occ=0.000000D+00 E= 5.079675D-01
MO Center= -2.8D-01, 3.1D-01, 1.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.537063 1 C s 43 -10.072142 2 C s
217 8.879196 8 C s 126 -8.001861 5 C s
159 -5.659161 6 C s 161 -5.597930 6 C py
190 5.375560 7 C py 277 -4.743421 10 C py
188 4.195958 7 C s 44 4.161587 2 C px
Vector 135 Occ=0.000000D+00 E= 5.169577D-01
MO Center= -4.8D-01, 6.6D-01, 1.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 22.008079 7 C s 304 -15.146068 11 C s
217 12.295865 8 C s 14 -10.940727 1 C s
43 9.926112 2 C s 160 -9.608675 6 C px
130 -9.559999 5 C s 131 8.482969 5 C px
10 -8.001284 1 C s 246 -7.828300 9 C s
Vector 136 Occ=0.000000D+00 E= 5.336132D-01
MO Center= 1.5D+00, 3.2D-01, 2.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 12.658180 9 C s 213 -9.522656 8 C s
184 7.255894 7 C s 271 -7.063157 10 C s
155 -6.445560 6 C s 101 6.268732 4 O s
131 6.176333 5 C px 190 -5.651435 7 C py
218 5.492288 8 C px 160 -5.202485 6 C px
Vector 137 Occ=0.000000D+00 E= 5.372416D-01
MO Center= -2.5D-01, 2.4D-01, 3.5D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 16.089475 11 C s 188 -13.284006 7 C s
39 8.147338 2 C s 219 6.847340 8 C py
14 -6.069539 1 C s 247 5.688557 9 C px
159 -5.337076 6 C s 10 -4.850266 1 C s
246 4.184238 9 C s 132 4.143253 5 C py
Vector 138 Occ=0.000000D+00 E= 5.469745D-01
MO Center= -1.7D+00, 2.9D-01, -2.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 8.030985 7 C s 304 -7.945852 11 C s
10 -6.204990 1 C s 159 5.291940 6 C s
219 -4.321825 8 C py 300 -3.686419 11 C s
247 -3.603497 9 C px 11 2.896515 1 C px
246 -2.791694 9 C s 189 2.738002 7 C px
Vector 139 Occ=0.000000D+00 E= 5.534958D-01
MO Center= -2.7D-01, 6.1D-01, -2.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.483633 1 C s 14 -5.757695 1 C s
131 -5.169779 5 C px 184 -4.090545 7 C s
44 -3.946305 2 C px 126 -3.867282 5 C s
217 -3.721265 8 C s 43 3.436622 2 C s
130 3.266505 5 C s 155 3.247630 6 C s
Vector 140 Occ=0.000000D+00 E= 5.541951D-01
MO Center= -2.2D+00, 7.3D-01, 5.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 -9.728654 11 C s 188 9.565122 7 C s
159 5.814813 6 C s 219 -4.734217 8 C py
39 -4.401938 2 C s 10 4.309310 1 C s
247 -4.052329 9 C px 275 3.406401 10 C s
380 -3.418344 14 H s 248 -3.318169 9 C py
Vector 141 Occ=0.000000D+00 E= 5.616097D-01
MO Center= -4.1D-02, 3.2D-01, 2.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 21.448610 8 C s 159 -16.713988 6 C s
39 -11.329161 2 C s 189 -10.410331 7 C px
14 8.010203 1 C s 275 -7.055235 10 C s
190 6.898622 7 C py 219 6.910038 8 C py
300 6.929802 11 C s 161 -6.681335 6 C py
Vector 142 Occ=0.000000D+00 E= 5.655358D-01
MO Center= 1.1D+00, 4.9D-01, 6.7D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 14.989787 11 C s 188 -11.308708 7 C s
14 -8.507306 1 C s 159 -8.270745 6 C s
219 7.028158 8 C py 10 -5.696401 1 C s
217 5.681212 8 C s 44 -5.394711 2 C px
246 5.154156 9 C s 189 -5.093440 7 C px
Vector 143 Occ=0.000000D+00 E= 5.782045D-01
MO Center= -1.3D+00, 4.5D-01, 5.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 21.636951 8 C s 39 14.158345 2 C s
188 11.229461 7 C s 159 -10.773608 6 C s
160 -10.495627 6 C px 189 -8.524108 7 C px
161 -7.886684 6 C py 14 -6.844423 1 C s
450 -6.517038 21 H s 10 -6.421492 1 C s
Vector 144 Occ=0.000000D+00 E= 5.840971D-01
MO Center= -1.2D+00, 7.0D-01, -9.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.881258 1 C s 126 7.809167 5 C s
217 -7.633772 8 C s 39 -6.198384 2 C s
159 5.382771 6 C s 44 5.354478 2 C px
277 -5.090874 10 C py 190 -4.493363 7 C py
219 -3.579529 8 C py 189 3.513753 7 C px
Vector 145 Occ=0.000000D+00 E= 5.986333D-01
MO Center= 6.7D-01, 1.1D+00, 2.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 12.025486 7 C s 43 11.635566 2 C s
304 -11.594715 11 C s 14 -10.656538 1 C s
155 9.988529 6 C s 184 -9.554883 7 C s
159 6.601062 6 C s 213 6.407074 8 C s
219 -5.811847 8 C py 271 -5.493484 10 C s
Vector 146 Occ=0.000000D+00 E= 6.071492D-01
MO Center= 4.9D-01, 4.0D-01, 2.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 6.694367 11 C s 217 5.633526 8 C s
43 5.539822 2 C s 131 5.372345 5 C px
44 4.642184 2 C px 304 -3.912666 11 C s
218 3.301893 8 C px 160 -3.217421 6 C px
132 -3.080516 5 C py 188 2.743550 7 C s
Vector 147 Occ=0.000000D+00 E= 6.129947D-01
MO Center= 5.2D-01, 2.5D-01, 5.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.421982 1 C s 39 5.355486 2 C s
300 -5.350242 11 C s 43 -4.949428 2 C s
44 4.927453 2 C px 242 4.821085 9 C s
184 -4.773156 7 C s 159 -4.543320 6 C s
126 -4.176798 5 C s 218 -3.910059 8 C px
Vector 148 Occ=0.000000D+00 E= 6.254210D-01
MO Center= 1.3D+00, 7.3D-01, 2.1D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 11.465316 8 C s 159 -9.603099 6 C s
43 -7.371458 2 C s 213 -6.853386 8 C s
304 6.276174 11 C s 219 5.451844 8 C py
189 -5.414059 7 C px 39 -5.229450 2 C s
126 -5.245507 5 C s 184 5.165737 7 C s
Vector 149 Occ=0.000000D+00 E= 6.324444D-01
MO Center= 4.9D-01, 2.0D-01, 3.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.823565 1 C s 43 -11.611369 2 C s
213 -10.898177 8 C s 217 10.782259 8 C s
184 8.940989 7 C s 242 7.445011 9 C s
160 -7.056812 6 C px 450 -6.826662 21 H s
271 -5.703843 10 C s 155 5.299517 6 C s
Vector 150 Occ=0.000000D+00 E= 6.363094D-01
MO Center= -9.9D-02, 2.1D-01, 8.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.389006 1 C s 14 7.955064 1 C s
126 7.984233 5 C s 184 6.930775 7 C s
39 -6.603657 2 C s 155 -6.566421 6 C s
300 4.820138 11 C s 43 -4.582158 2 C s
159 -4.131383 6 C s 213 -4.058044 8 C s
Vector 151 Occ=0.000000D+00 E= 6.399850D-01
MO Center= 3.2D-01, 1.6D-01, 6.8D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.282327 1 C s 43 -13.108241 2 C s
304 -10.570690 11 C s 188 10.470296 7 C s
300 -7.182245 11 C s 217 6.819740 8 C s
39 -6.345743 2 C s 44 5.104684 2 C px
450 -5.054513 21 H s 362 4.986449 13 O s
Vector 152 Occ=0.000000D+00 E= 6.443183D-01
MO Center= 1.2D+00, 8.0D-01, 5.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 11.707374 11 C s 131 9.627442 5 C px
159 -9.368527 6 C s 190 9.372401 7 C py
247 7.847995 9 C px 188 -7.213680 7 C s
218 -6.868167 8 C px 160 -6.453447 6 C px
43 5.650902 2 C s 217 5.441187 8 C s
Vector 153 Occ=0.000000D+00 E= 6.493531D-01
MO Center= 2.6D-01, 3.3D-01, 1.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.906619 1 C s 43 -13.411604 2 C s
159 11.939937 6 C s 304 -11.932516 11 C s
217 -10.777517 8 C s 190 -10.425642 7 C py
160 8.128119 6 C px 10 6.844101 1 C s
213 6.763547 8 C s 155 -6.695176 6 C s
Vector 154 Occ=0.000000D+00 E= 6.565187D-01
MO Center= -1.0D+00, 6.0D-01, -1.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 26.667606 1 C s 43 -17.678049 2 C s
217 9.775449 8 C s 159 -9.336144 6 C s
44 8.158371 2 C px 188 -7.795380 7 C s
190 7.553036 7 C py 10 7.388436 1 C s
304 6.653389 11 C s 160 -5.924554 6 C px
Vector 155 Occ=0.000000D+00 E= 6.706960D-01
MO Center= 1.3D+00, 1.0D+00, 2.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 10.468816 8 C px 14 9.454923 1 C s
161 -9.279740 6 C py 184 -7.402983 7 C s
304 -7.008100 11 C s 188 6.448787 7 C s
242 6.339988 9 C s 247 -6.115655 9 C px
43 -5.494508 2 C s 430 -5.319441 19 H s
Vector 156 Occ=0.000000D+00 E= 6.734766D-01
MO Center= 6.7D-01, -2.4D-02, -4.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 12.704736 8 C s 43 12.544407 2 C s
14 -10.961906 1 C s 159 -7.375273 6 C s
189 -7.204017 7 C px 160 -6.644545 6 C px
248 -5.881647 9 C py 242 5.576874 9 C s
131 5.539093 5 C px 126 -5.455320 5 C s
Vector 157 Occ=0.000000D+00 E= 6.766921D-01
MO Center= 1.0D+00, -1.5D-01, 2.9D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.587477 1 C s 217 13.139787 8 C s
159 -10.115988 6 C s 39 -9.636013 2 C s
219 9.435370 8 C py 189 -9.049395 7 C px
126 -7.863798 5 C s 43 -7.759609 2 C s
247 7.428824 9 C px 131 7.367781 5 C px
Vector 158 Occ=0.000000D+00 E= 6.785641D-01
MO Center= 3.7D-01, 6.7D-01, -2.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 17.111908 8 C s 159 -12.578314 6 C s
213 -11.403364 8 C s 189 -9.444533 7 C px
155 6.070488 6 C s 160 -5.504218 6 C px
39 5.326039 2 C s 132 -5.325633 5 C py
219 5.270029 8 C py 275 -4.971145 10 C s
Vector 159 Occ=0.000000D+00 E= 6.928289D-01
MO Center= 1.1D+00, 5.0D-02, 2.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 14.033397 5 C s 188 10.325203 7 C s
242 9.265485 9 C s 300 9.235260 11 C s
248 -8.267626 9 C py 184 -7.825700 7 C s
43 -7.326163 2 C s 304 -7.026684 11 C s
218 -6.862637 8 C px 276 -6.531918 10 C px
Vector 160 Occ=0.000000D+00 E= 6.947451D-01
MO Center= 6.2D-01, 5.6D-01, -8.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.447553 1 C s 43 -12.571815 2 C s
155 6.878981 6 C s 44 5.581568 2 C px
213 -4.835768 8 C s 131 -4.595596 5 C px
161 4.421247 6 C py 218 -4.020983 8 C px
184 -3.989348 7 C s 271 3.919106 10 C s
Vector 161 Occ=0.000000D+00 E= 7.025932D-01
MO Center= 7.7D-01, 7.0D-01, 2.1D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -6.313486 8 C s 155 5.795961 6 C s
126 -4.848293 5 C s 271 4.372631 10 C s
131 -4.320776 5 C px 450 4.149206 21 H s
39 -4.099936 2 C s 188 -3.781795 7 C s
300 -3.715985 11 C s 10 3.535008 1 C s
Vector 162 Occ=0.000000D+00 E= 7.092437D-01
MO Center= 9.3D-01, -2.0D-01, 3.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 16.559190 11 C s 362 -9.815708 13 O s
242 9.693582 9 C s 271 -9.685021 10 C s
184 -9.545973 7 C s 450 6.768393 21 H s
277 -5.780254 10 C py 190 -5.207683 7 C py
126 -4.455465 5 C s 296 -4.330123 11 C s
Vector 163 Occ=0.000000D+00 E= 7.190098D-01
MO Center= 1.2D+00, 5.9D-02, 1.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 18.711309 8 C s 160 -15.137647 6 C px
188 14.469683 7 C s 213 -10.651109 8 C s
304 -10.622668 11 C s 130 -10.034982 5 C s
300 -9.614710 11 C s 276 -8.810808 10 C px
159 -8.465379 6 C s 218 -8.397986 8 C px
Vector 164 Occ=0.000000D+00 E= 7.254912D-01
MO Center= 4.4D-02, 1.4D-01, -8.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.355346 2 C s 126 5.055047 5 C s
271 5.021597 10 C s 155 -4.427347 6 C s
131 4.397422 5 C px 362 4.394575 13 O s
184 3.980078 7 C s 217 3.709713 8 C s
450 -3.466403 21 H s 10 -3.385198 1 C s
Vector 165 Occ=0.000000D+00 E= 7.416559D-01
MO Center= -3.2D-01, 4.3D-02, 2.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.824450 1 C s 43 -9.118314 2 C s
304 -8.388520 11 C s 188 6.801895 7 C s
10 -6.133333 1 C s 271 5.955738 10 C s
242 -5.733557 9 C s 217 5.157278 8 C s
362 4.716357 13 O s 160 -4.463537 6 C px
Vector 166 Occ=0.000000D+00 E= 7.522932D-01
MO Center= 6.2D-01, -1.2D-01, -8.2D-03, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.766150 2 C s 131 7.205996 5 C px
271 -6.162593 10 C s 155 5.380273 6 C s
10 -4.067377 1 C s 242 -3.918554 9 C s
130 -3.738937 5 C s 159 -3.746629 6 C s
217 3.701318 8 C s 301 3.691602 11 C px
Vector 167 Occ=0.000000D+00 E= 7.559868D-01
MO Center= 1.2D+00, -7.5D-02, 1.3D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.014889 1 C s 43 -7.006298 2 C s
217 -6.274931 8 C s 271 -5.392238 10 C s
450 5.078090 21 H s 160 4.935273 6 C px
188 -3.657135 7 C s 159 3.056595 6 C s
302 3.004770 11 C py 44 2.816770 2 C px
Vector 168 Occ=0.000000D+00 E= 7.644246D-01
MO Center= 4.4D-01, -8.7D-01, 2.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 8.536783 11 C s 188 -7.851979 7 C s
14 7.708896 1 C s 302 -7.498271 11 C py
184 6.380428 7 C s 273 -6.003727 10 C py
272 -5.577745 10 C px 43 -5.413927 2 C s
243 -5.062182 9 C px 215 -4.434544 8 C py
Vector 169 Occ=0.000000D+00 E= 7.745004D-01
MO Center= -6.5D-01, 1.5D-01, 1.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 20.783595 8 C s 159 -13.880213 6 C s
10 -13.471883 1 C s 160 -13.078340 6 C px
190 9.688604 7 C py 39 8.712191 2 C s
304 8.327515 11 C s 218 -8.027827 8 C px
189 -7.607939 7 C px 219 7.478570 8 C py
Vector 170 Occ=0.000000D+00 E= 7.845308D-01
MO Center= -5.5D-01, 3.9D-01, 8.5D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 8.727195 7 C s 304 -8.206702 11 C s
242 7.952211 9 C s 126 7.903887 5 C s
271 -7.123107 10 C s 213 -5.403265 8 C s
132 -5.218191 5 C py 190 -5.238658 7 C py
276 -5.019808 10 C px 39 -4.959090 2 C s
Vector 171 Occ=0.000000D+00 E= 8.007689D-01
MO Center= 1.3D+00, 6.9D-01, 2.8D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.654022 5 C s 242 10.525802 9 C s
159 9.632249 6 C s 188 8.020812 7 C s
271 -7.974139 10 C s 304 -7.929400 11 C s
184 7.361127 7 C s 39 7.291007 2 C s
155 -7.036523 6 C s 217 -6.350231 8 C s
Vector 172 Occ=0.000000D+00 E= 8.032127D-01
MO Center= 1.0D+00, 2.9D-01, 1.6D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -10.302424 6 C s 126 9.801611 5 C s
271 -8.112850 10 C s 14 -5.758362 1 C s
188 5.519819 7 C s 184 5.444702 7 C s
159 5.239215 6 C s 247 -5.131550 9 C px
304 -4.804266 11 C s 213 -4.771687 8 C s
Vector 173 Occ=0.000000D+00 E= 8.226475D-01
MO Center= 5.9D-01, 5.9D-01, 2.1D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 17.695304 8 C s 126 13.267021 5 C s
159 -10.447279 6 C s 160 -10.441413 6 C px
101 -9.972100 4 O s 39 8.551740 2 C s
189 -8.107077 7 C px 10 -6.757906 1 C s
271 -6.759779 10 C s 14 -6.638072 1 C s
Vector 174 Occ=0.000000D+00 E= 8.407257D-01
MO Center= -4.9D-01, 8.9D-02, 5.8D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -9.523587 10 C s 101 8.843834 4 O s
217 8.654820 8 C s 160 -5.580352 6 C px
39 -5.528689 2 C s 10 4.389411 1 C s
43 -4.241348 2 C s 185 4.183748 7 C px
41 4.084500 2 C py 156 3.965072 6 C px
Vector 175 Occ=0.000000D+00 E= 8.611142D-01
MO Center= -1.1D+00, 1.5D-01, 3.1D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.287985 2 C s 14 -6.762195 1 C s
188 5.500152 7 C s 10 5.135356 1 C s
300 -4.071779 11 C s 304 -3.790756 11 C s
40 3.487612 2 C px 271 3.409373 10 C s
242 -3.229988 9 C s 450 -2.899049 21 H s
Vector 176 Occ=0.000000D+00 E= 8.664193D-01
MO Center= -6.5D-02, -3.0D-01, 1.7D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 14.592267 8 C s 188 12.178477 7 C s
304 -10.354756 11 C s 43 -10.174389 2 C s
39 -9.335427 2 C s 160 -8.966721 6 C px
362 8.929296 13 O s 301 7.287426 11 C px
10 7.007985 1 C s 300 -4.937755 11 C s
Vector 177 Occ=0.000000D+00 E= 8.747372D-01
MO Center= -1.9D+00, 4.7D-02, -9.0D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.533798 2 C s 10 5.924388 1 C s
450 5.713387 21 H s 101 -5.437291 4 O s
14 -5.318332 1 C s 362 -4.967735 13 O s
131 4.791174 5 C px 155 3.708942 6 C s
40 3.486750 2 C px 104 3.304880 4 O pz
Vector 178 Occ=0.000000D+00 E= 8.871614D-01
MO Center= -1.1D+00, 2.8D-01, -5.1D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 -8.206030 10 C px 128 8.067179 5 C py
155 -6.613409 6 C s 217 6.603739 8 C s
242 5.615475 9 C s 159 -4.931521 6 C s
304 4.594763 11 C s 300 4.419835 11 C s
160 -4.049475 6 C px 184 3.845538 7 C s
Vector 179 Occ=0.000000D+00 E= 8.920722D-01
MO Center= 3.8D-01, -4.2D-01, 2.4D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -5.287555 8 C s 155 5.229830 6 C s
14 4.883565 1 C s 159 3.781644 6 C s
160 3.766321 6 C px 271 3.630390 10 C s
126 -3.611633 5 C s 301 3.500914 11 C px
128 -3.462875 5 C py 44 3.382583 2 C px
Vector 180 Occ=0.000000D+00 E= 8.992706D-01
MO Center= 6.9D-01, 2.4D-01, 1.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 14.330232 10 C s 155 -8.260548 6 C s
300 -7.679781 11 C s 126 5.543845 5 C s
242 -5.360172 9 C s 243 5.221481 9 C px
273 -4.754272 10 C py 301 -4.708895 11 C px
131 -4.165657 5 C px 186 -4.069106 7 C py
Vector 181 Occ=0.000000D+00 E= 9.387057D-01
MO Center= 1.9D-01, 2.0D-01, 1.7D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 10.044020 8 C s 271 9.396868 10 C s
14 7.770759 1 C s 155 -7.754369 6 C s
43 -6.923760 2 C s 39 -6.557264 2 C s
128 5.839474 5 C py 101 5.374752 4 O s
188 5.380090 7 C s 160 -5.215466 6 C px
Vector 182 Occ=0.000000D+00 E= 9.557766D-01
MO Center= -8.1D-01, -5.1D-02, 8.4D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 7.404997 8 C s 188 6.475720 7 C s
160 -5.826371 6 C px 131 5.392892 5 C px
304 -4.561592 11 C s 101 -4.276958 4 O s
130 -4.046215 5 C s 276 -3.871197 10 C px
132 -3.654242 5 C py 242 3.600394 9 C s
Vector 183 Occ=0.000000D+00 E= 9.587633D-01
MO Center= 2.5D-01, 3.3D-01, 2.2D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.454738 4 O s 272 5.672689 10 C px
242 -5.609251 9 C s 14 5.366654 1 C s
243 5.092662 9 C px 128 -4.938061 5 C py
156 -4.837991 6 C px 127 4.486220 5 C px
214 -4.340522 8 C px 304 -4.206536 11 C s
Vector 184 Occ=0.000000D+00 E= 9.682908D-01
MO Center= -3.5D-01, 5.4D-01, 2.6D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.670719 5 C s 273 -7.537784 10 C py
127 6.756799 5 C px 271 -5.976838 10 C s
272 5.067833 10 C px 128 -4.937105 5 C py
188 4.397312 7 C s 362 -4.381787 13 O s
304 -3.638422 11 C s 450 3.406752 21 H s
Vector 185 Occ=0.000000D+00 E= 9.823851D-01
MO Center= 5.4D-01, 3.0D-01, 1.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -7.574280 9 C s 126 7.494985 5 C s
272 6.271429 10 C px 217 5.040088 8 C s
213 4.936737 8 C s 243 4.428725 9 C px
101 -3.997417 4 O s 188 3.761657 7 C s
160 -3.698533 6 C px 214 -3.670977 8 C px
Vector 186 Occ=0.000000D+00 E= 9.860155D-01
MO Center= -1.2D-01, 6.1D-01, 1.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.104143 5 C s 43 -7.328753 2 C s
14 6.671741 1 C s 271 -5.808875 10 C s
242 -5.447160 9 C s 128 -5.111582 5 C py
272 5.086530 10 C px 156 -4.129352 6 C px
217 4.140573 8 C s 159 -4.029355 6 C s
Vector 187 Occ=0.000000D+00 E= 1.013475D+00
MO Center= 2.1D-01, -4.1D-01, 1.5D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 10.518831 10 C px 188 7.002953 7 C s
301 -6.214616 11 C px 128 -6.085068 5 C py
101 -5.721988 4 O s 304 -5.651664 11 C s
243 5.606501 9 C px 126 5.354047 5 C s
242 -5.255868 9 C s 362 -5.274364 13 O s
Vector 188 Occ=0.000000D+00 E= 1.025664D+00
MO Center= -1.2D+00, 9.4D-02, 2.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.193727 2 C s 14 -6.856806 1 C s
39 5.057764 2 C s 300 4.523984 11 C s
126 4.307988 5 C s 101 -3.912507 4 O s
272 3.871718 10 C px 304 -3.890808 11 C s
159 3.828177 6 C s 190 -3.777774 7 C py
Vector 189 Occ=0.000000D+00 E= 1.028549D+00
MO Center= 4.3D-01, -2.0D-02, 1.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.084903 7 C s 213 -4.520293 8 C s
271 -4.383782 10 C s 242 4.064329 9 C s
300 4.068121 11 C s 214 3.645692 8 C px
155 -2.963288 6 C s 186 -2.960077 7 C py
243 -2.759121 9 C px 329 -2.388651 12 O s
Vector 190 Occ=0.000000D+00 E= 1.033547D+00
MO Center= -1.7D-01, -3.2D-01, 3.8D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 14.097623 10 C s 184 -10.006740 7 C s
126 -8.044235 5 C s 213 7.490695 8 C s
155 6.367728 6 C s 300 -6.101993 11 C s
304 -5.730281 11 C s 43 -5.505276 2 C s
242 -5.324336 9 C s 186 4.872353 7 C py
Vector 191 Occ=0.000000D+00 E= 1.036848D+00
MO Center= -2.0D-01, 2.9D-01, 7.7D-03, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 11.804857 5 C s 272 10.615646 10 C px
128 -8.665237 5 C py 242 -8.619965 9 C s
273 -8.099625 10 C py 155 6.613892 6 C s
184 -5.752231 7 C s 301 -4.193670 11 C px
243 3.606803 9 C px 186 3.520282 7 C py
Vector 192 Occ=0.000000D+00 E= 1.063999D+00
MO Center= 5.4D-01, 1.5D-01, 4.3D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.086309 5 C s 39 3.832526 2 C s
101 -3.545048 4 O s 300 -3.143571 11 C s
97 -2.606135 4 O s 155 -2.555072 6 C s
217 2.247268 8 C s 333 2.145235 12 O s
273 -2.110892 10 C py 131 1.985451 5 C px
Vector 193 Occ=0.000000D+00 E= 1.066332D+00
MO Center= 1.0D+00, -4.7D-01, 9.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 4.905709 10 C s 300 -3.771478 11 C s
217 3.259926 8 C s 101 -3.193031 4 O s
184 -2.420514 7 C s 243 2.058441 9 C px
10 2.007126 1 C s 362 1.968452 13 O s
245 1.862837 9 C pz 274 -1.856462 10 C pz
Vector 194 Occ=0.000000D+00 E= 1.081511D+00
MO Center= -9.0D-01, -2.5D-01, 1.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 5.803260 5 C px 213 4.433633 8 C s
155 3.212325 6 C s 271 -2.877798 10 C s
272 -2.823271 10 C px 184 -2.808902 7 C s
159 -2.728159 6 C s 160 -2.710671 6 C px
44 2.658984 2 C px 12 2.617636 1 C py
Vector 195 Occ=0.000000D+00 E= 1.090141D+00
MO Center= 9.2D-01, 4.0D-01, 2.3D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.409884 1 C s 43 -8.246230 2 C s
271 -6.396340 10 C s 242 6.344965 9 C s
304 -4.656708 11 C s 44 4.457274 2 C px
126 3.956788 5 C s 155 3.647964 6 C s
358 -3.449603 13 O s 329 -2.492054 12 O s
Vector 196 Occ=0.000000D+00 E= 1.095473D+00
MO Center= 1.6D-01, -9.0D-01, -2.0D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 13.796940 8 C s 242 -11.793846 9 C s
159 -9.894230 6 C s 300 9.761846 11 C s
272 8.037895 10 C px 160 -6.618893 6 C px
189 -6.390932 7 C px 219 4.747299 8 C py
273 4.446225 10 C py 243 4.222181 9 C px
Vector 197 Occ=0.000000D+00 E= 1.100805D+00
MO Center= 2.6D-01, 6.5D-01, -2.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 12.691685 5 C s 155 -7.736363 6 C s
184 6.680999 7 C s 43 -6.205375 2 C s
14 6.127767 1 C s 213 -5.515364 8 C s
271 -5.304312 10 C s 273 -3.718329 10 C py
72 -3.651351 3 O s 44 3.624082 2 C px
Vector 198 Occ=0.000000D+00 E= 1.109312D+00
MO Center= -2.9D-01, 7.6D-01, -2.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.713648 5 C s 271 -5.868455 10 C s
72 -4.443960 3 O s 217 -4.176145 8 C s
184 3.884805 7 C s 14 3.571043 1 C s
159 3.344824 6 C s 155 -3.277346 6 C s
44 2.932116 2 C px 189 2.855680 7 C px
Vector 199 Occ=0.000000D+00 E= 1.118043D+00
MO Center= -9.5D-01, 6.7D-01, -3.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.557259 5 C s 273 -6.536756 10 C py
127 5.915376 5 C px 217 -4.688047 8 C s
300 -4.449026 11 C s 159 4.404744 6 C s
72 4.346519 3 O s 304 -4.039498 11 C s
155 -3.919422 6 C s 39 -3.489915 2 C s
Vector 200 Occ=0.000000D+00 E= 1.122403D+00
MO Center= -1.8D-01, 5.1D-01, -1.6D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.256403 5 C s 273 -8.603504 10 C py
271 -8.503088 10 C s 127 8.263908 5 C px
43 -7.897056 2 C s 300 -7.157405 11 C s
155 -6.668643 6 C s 14 6.477612 1 C s
157 4.307761 6 C py 362 -3.049982 13 O s
Vector 201 Occ=0.000000D+00 E= 1.135175D+00
MO Center= -1.3D-01, 1.1D-01, 3.3D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -21.940359 9 C s 213 21.268008 8 C s
184 -18.930947 7 C s 155 17.658823 6 C s
271 14.075780 10 C s 126 -10.592822 5 C s
214 -10.062469 8 C px 244 -8.459109 9 C py
186 8.340745 7 C py 127 -7.863089 5 C px
Vector 202 Occ=0.000000D+00 E= 1.143020D+00
MO Center= -5.6D-01, 1.0D+00, -3.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.944443 7 C s 10 -6.306138 1 C s
155 -5.999508 6 C s 126 5.754653 5 C s
188 4.738775 7 C s 271 -4.647709 10 C s
304 -4.081350 11 C s 213 -3.820596 8 C s
130 -3.499167 5 C s 131 3.439559 5 C px
Vector 203 Occ=0.000000D+00 E= 1.146736D+00
MO Center= -6.2D-02, -1.1D+00, -8.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -15.854499 7 C s 155 15.430159 6 C s
242 -15.224710 9 C s 213 14.988862 8 C s
271 8.413883 10 C s 126 -7.636484 5 C s
214 -7.274328 8 C px 186 6.700396 7 C py
272 5.448186 10 C px 244 -5.121057 9 C py
Vector 204 Occ=0.000000D+00 E= 1.152763D+00
MO Center= -2.7D-01, -9.0D-01, 6.9D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 10.443083 13 O s 217 8.986076 8 C s
304 8.793153 11 C s 159 -8.378234 6 C s
272 -6.368489 10 C px 126 -5.570244 5 C s
271 5.462036 10 C s 128 4.990926 5 C py
189 -4.744556 7 C px 219 4.358972 8 C py
Vector 205 Occ=0.000000D+00 E= 1.164284D+00
MO Center= 4.2D-01, -2.7D-01, -1.0D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 13.390190 11 C s 213 -11.185615 8 C s
155 -11.077500 6 C s 271 -7.980037 10 C s
242 7.824957 9 C s 126 5.749864 5 C s
214 5.340569 8 C px 43 5.176107 2 C s
184 5.167238 7 C s 273 4.561941 10 C py
Vector 206 Occ=0.000000D+00 E= 1.173646D+00
MO Center= -1.5D+00, 5.0D-01, -1.8D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 11.937585 5 C s 242 10.412400 9 C s
213 -8.805865 8 C s 155 -8.336681 6 C s
217 7.257549 8 C s 39 5.608122 2 C s
160 -4.943813 6 C px 271 -4.669985 10 C s
244 4.600357 9 C py 159 -4.292779 6 C s
Vector 207 Occ=0.000000D+00 E= 1.177650D+00
MO Center= 2.5D-01, -1.7D+00, -1.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 10.711327 6 C s 184 -8.421627 7 C s
271 7.566702 10 C s 213 7.023783 8 C s
242 -6.166105 9 C s 333 -6.147389 12 O s
217 5.451641 8 C s 305 5.336640 11 C px
362 4.849824 13 O s 159 -4.309101 6 C s
Vector 208 Occ=0.000000D+00 E= 1.190878D+00
MO Center= -4.5D-01, -4.8D-01, -1.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 15.067662 6 C s 126 -12.204308 5 C s
242 -12.157261 9 C s 213 11.484959 8 C s
184 -11.272321 7 C s 271 9.635175 10 C s
157 -6.571071 6 C py 186 6.213405 7 C py
188 -5.769265 7 C s 214 -5.063089 8 C px
Vector 209 Occ=0.000000D+00 E= 1.197983D+00
MO Center= 2.3D-01, -1.1D+00, -3.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 21.153326 9 C s 155 -19.095010 6 C s
184 16.805592 7 C s 271 -14.578044 10 C s
213 -12.693171 8 C s 126 9.841247 5 C s
127 8.344696 5 C px 272 -8.174707 10 C px
243 -7.170135 9 C px 304 6.975334 11 C s
Vector 210 Occ=0.000000D+00 E= 1.201581D+00
MO Center= 8.7D-01, -2.1D-01, 6.7D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -6.556891 10 C s 242 6.345683 9 C s
184 5.725605 7 C s 213 5.192092 8 C s
156 -4.303531 6 C px 155 -4.269545 6 C s
243 -4.251936 9 C px 238 -3.684488 9 C s
273 -3.207165 10 C py 215 -3.108483 8 C py
Vector 211 Occ=0.000000D+00 E= 1.209302D+00
MO Center= -1.2D-02, -1.4D-01, -9.0D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -11.413993 9 C s 155 10.423309 6 C s
271 -6.514113 10 C s 272 6.466329 10 C px
128 -5.338350 5 C py 39 -5.190309 2 C s
304 -4.636270 11 C s 14 -4.533652 1 C s
43 4.426756 2 C s 126 -4.287918 5 C s
Vector 212 Occ=0.000000D+00 E= 1.221534D+00
MO Center= -1.4D+00, 6.8D-01, -2.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.417532 1 C s 43 -12.350807 2 C s
217 8.990004 8 C s 126 7.771811 5 C s
184 7.703981 7 C s 271 -6.254599 10 C s
273 -5.332575 10 C py 128 -5.198601 5 C py
159 -4.651749 6 C s 68 -4.523477 3 O s
Vector 213 Occ=0.000000D+00 E= 1.227055D+00
MO Center= 4.6D-01, 4.6D-01, 1.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 22.912094 5 C s 213 -23.006911 8 C s
184 17.648764 7 C s 273 -10.356744 10 C py
242 9.410846 9 C s 214 8.257708 8 C px
186 -8.027661 7 C py 244 7.951261 9 C py
271 -7.556672 10 C s 155 -6.817078 6 C s
Vector 214 Occ=0.000000D+00 E= 1.237441D+00
MO Center= -4.6D-01, 6.6D-01, 3.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.711876 1 C s 126 8.765553 5 C s
300 -8.448856 11 C s 43 -6.302125 2 C s
217 5.687430 8 C s 213 -5.403936 8 C s
44 4.796067 2 C px 271 4.153485 10 C s
184 -4.106800 7 C s 242 3.883142 9 C s
Vector 215 Occ=0.000000D+00 E= 1.237843D+00
MO Center= -4.3D-01, 1.9D-01, -7.5D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 25.315893 10 C s 126 -21.436777 5 C s
184 -20.719017 7 C s 213 20.702747 8 C s
155 17.946825 6 C s 242 -16.214914 9 C s
214 -8.992891 8 C px 127 -7.444825 5 C px
186 7.223264 7 C py 244 -7.179374 9 C py
Vector 216 Occ=0.000000D+00 E= 1.252344D+00
MO Center= -2.4D-01, 3.8D-01, -1.1D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 17.155384 5 C s 273 -13.770796 10 C py
300 -12.123330 11 C s 155 -9.495380 6 C s
213 -8.798154 8 C s 127 8.204568 5 C px
242 7.219466 9 C s 39 -6.978300 2 C s
302 -6.287132 11 C py 188 6.179114 7 C s
Vector 217 Occ=0.000000D+00 E= 1.270096D+00
MO Center= -4.2D-01, -1.3D-02, 3.1D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.672062 8 C s 126 5.140597 5 C s
217 -4.667541 8 C s 159 4.278549 6 C s
450 -4.197512 21 H s 10 -3.981263 1 C s
304 -3.893725 11 C s 300 -3.629312 11 C s
128 -3.425559 5 C py 188 3.079818 7 C s
Vector 218 Occ=0.000000D+00 E= 1.275454D+00
MO Center= 4.4D-01, 5.9D-01, 1.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 12.060696 7 C s 155 -8.871897 6 C s
271 -7.475754 10 C s 14 7.046181 1 C s
10 5.799903 1 C s 156 -5.684893 6 C px
188 -5.575887 7 C s 217 -5.517138 8 C s
185 -4.637380 7 C px 243 -4.365277 9 C px
Vector 219 Occ=0.000000D+00 E= 1.287072D+00
MO Center= 2.2D-01, 4.6D-01, 2.4D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.257724 1 C s 242 8.068309 9 C s
43 -4.981175 2 C s 217 -5.003870 8 C s
44 4.962210 2 C px 155 -4.940289 6 C s
215 4.388640 8 C py 127 3.873549 5 C px
185 -3.807539 7 C px 39 -3.557637 2 C s
Vector 220 Occ=0.000000D+00 E= 1.299283D+00
MO Center= 1.0D-01, -3.4D-01, 1.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 14.120603 7 C s 304 -11.900212 11 C s
271 10.790324 10 C s 184 -8.363156 7 C s
128 6.998441 5 C py 277 -6.612508 10 C py
155 -5.882752 6 C s 213 5.719978 8 C s
219 -5.601848 8 C py 246 -5.585831 9 C s
Vector 221 Occ=0.000000D+00 E= 1.305228D+00
MO Center= 7.6D-01, 3.3D-01, 6.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.037086 5 C s 271 -8.884015 10 C s
39 -7.567271 2 C s 213 -7.303069 8 C s
215 7.134648 8 C py 244 6.590939 9 C py
242 5.778984 9 C s 188 5.527642 7 C s
272 5.509285 10 C px 185 -5.350491 7 C px
Vector 222 Occ=0.000000D+00 E= 1.320946D+00
MO Center= 6.3D-01, -4.1D-01, 1.5D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 19.924131 5 C s 271 -15.053354 10 C s
300 -14.941807 11 C s 217 -9.695783 8 C s
242 9.681392 9 C s 159 9.584315 6 C s
273 -8.135069 10 C py 14 -7.387159 1 C s
188 6.927064 7 C s 219 -6.067330 8 C py
Vector 223 Occ=0.000000D+00 E= 1.326197D+00
MO Center= 7.5D-01, 4.8D-01, 2.3D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 16.131030 5 C s 217 -5.979380 8 C s
271 -5.971035 10 C s 10 -4.327850 1 C s
101 -4.230075 4 O s 159 4.128745 6 C s
329 -4.106075 12 O s 128 -4.067584 5 C py
242 -3.859232 9 C s 155 -3.681605 6 C s
Vector 224 Occ=0.000000D+00 E= 1.335402D+00
MO Center= 8.8D-01, 5.3D-01, 2.7D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.008360 6 C s 184 -10.822060 7 C s
213 8.376027 8 C s 39 -6.136404 2 C s
43 -6.113130 2 C s 14 5.431429 1 C s
127 -4.830517 5 C px 128 -4.609634 5 C py
186 3.999660 7 C py 304 -3.836506 11 C s
Vector 225 Occ=0.000000D+00 E= 1.342665D+00
MO Center= 2.4D-02, 3.7D-01, 2.1D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -19.720252 10 C s 126 18.667351 5 C s
184 16.357865 7 C s 127 15.851929 5 C px
273 -12.936888 10 C py 213 -12.388648 8 C s
155 -12.173342 6 C s 39 8.174701 2 C s
97 7.734186 4 O s 156 -7.630685 6 C px
Vector 226 Occ=0.000000D+00 E= 1.355351D+00
MO Center= -1.0D+00, 6.0D-01, -3.3D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 6.432674 10 C s 39 -5.058509 2 C s
304 -4.221401 11 C s 159 4.016418 6 C s
217 -3.981859 8 C s 14 -3.663368 1 C s
127 -3.595011 5 C px 126 -3.531508 5 C s
131 -3.520245 5 C px 10 -3.115409 1 C s
Vector 227 Occ=0.000000D+00 E= 1.357795D+00
MO Center= 9.2D-01, 5.3D-01, 1.5D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.257203 7 C s 188 -4.741498 7 C s
97 -4.038868 4 O s 156 -4.047451 6 C px
213 4.034128 8 C s 217 -3.930365 8 C s
304 3.921982 11 C s 155 3.686018 6 C s
242 -3.519123 9 C s 244 -3.369823 9 C py
Vector 228 Occ=0.000000D+00 E= 1.366486D+00
MO Center= 1.4D+00, 6.0D-01, 3.3D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -11.888585 9 C s 213 11.596377 8 C s
155 -7.553955 6 C s 14 -6.112909 1 C s
43 5.358003 2 C s 244 -5.198180 9 C py
10 -4.890509 1 C s 300 4.581974 11 C s
39 -3.777262 2 C s 215 -3.744377 8 C py
Vector 229 Occ=0.000000D+00 E= 1.374179D+00
MO Center= 7.3D-01, 4.9D-01, 1.4D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 11.079757 10 C s 155 -5.995985 6 C s
300 -5.200957 11 C s 156 -4.713062 6 C px
39 4.458819 2 C s 185 -4.442593 7 C px
217 -3.831344 8 C s 242 -3.628177 9 C s
184 3.499834 7 C s 159 3.249032 6 C s
Vector 230 Occ=0.000000D+00 E= 1.385572D+00
MO Center= 7.8D-01, 6.6D-02, 1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 10.348037 7 C s 215 10.023368 8 C py
213 -9.692625 8 C s 185 -9.599380 7 C px
156 -9.198733 6 C px 244 8.395039 9 C py
242 8.153939 9 C s 273 -8.102754 10 C py
217 -7.551196 8 C s 159 6.691496 6 C s
Vector 231 Occ=0.000000D+00 E= 1.401640D+00
MO Center= 4.4D-01, 2.0D-01, 1.4D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 19.471693 10 C s 242 -13.887546 9 C s
155 -13.249538 6 C s 126 7.756626 5 C s
217 -7.118755 8 C s 243 6.511933 9 C px
273 6.176645 10 C py 101 -5.543476 4 O s
128 5.388810 5 C py 188 -5.192017 7 C s
Vector 232 Occ=0.000000D+00 E= 1.410470D+00
MO Center= 8.4D-02, -1.2D-02, 9.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.367249 7 C s 39 -7.058418 2 C s
128 -4.606375 5 C py 188 -4.343431 7 C s
271 4.264866 10 C s 272 4.109210 10 C px
14 3.992160 1 C s 248 3.629454 9 C py
217 -3.450498 8 C s 180 -3.255999 7 C s
Vector 233 Occ=0.000000D+00 E= 1.417705D+00
MO Center= -4.1D-01, 9.2D-01, -9.8D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 13.125401 8 C s 155 11.687339 6 C s
242 -11.239921 9 C s 39 8.518922 2 C s
184 -6.726084 7 C s 186 6.480295 7 C py
128 -6.128789 5 C py 272 5.703759 10 C px
43 -5.284141 2 C s 157 -5.241293 6 C py
Vector 234 Occ=0.000000D+00 E= 1.424846D+00
MO Center= 2.6D-01, -8.1D-02, 4.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 12.789541 8 C s 242 -11.904388 9 C s
126 10.917124 5 C s 184 -10.398991 7 C s
214 -5.670186 8 C px 272 4.487669 10 C px
39 -3.535679 2 C s 186 3.450110 7 C py
218 -3.098247 8 C px 273 -3.055156 10 C py
Vector 235 Occ=0.000000D+00 E= 1.432127D+00
MO Center= -1.5D+00, 7.7D-01, 3.9D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 7.070618 8 C s 271 -5.833365 10 C s
10 5.278093 1 C s 272 -5.267175 10 C px
14 5.185800 1 C s 126 4.777499 5 C s
184 -3.566422 7 C s 243 -3.196445 9 C px
358 3.202604 13 O s 39 -3.052908 2 C s
Vector 236 Occ=0.000000D+00 E= 1.434367D+00
MO Center= -1.6D+00, 4.7D-01, 2.2D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -9.528420 8 C s 184 8.832815 7 C s
271 7.275764 10 C s 273 5.572748 10 C py
127 -4.920255 5 C px 217 4.940677 8 C s
128 4.326261 5 C py 97 -4.159710 4 O s
186 -3.935370 7 C py 215 -3.893914 8 C py
Vector 237 Occ=0.000000D+00 E= 1.444022D+00
MO Center= 7.8D-01, 4.4D-01, 1.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.540018 6 C s 184 -7.103207 7 C s
242 -5.951619 9 C s 218 -5.786060 8 C px
43 -5.588830 2 C s 185 5.501677 7 C px
156 5.457036 6 C px 14 4.563909 1 C s
213 -4.208469 8 C s 217 4.071032 8 C s
Vector 238 Occ=0.000000D+00 E= 1.452508D+00
MO Center= -5.4D-01, 3.0D-01, 1.6D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 11.928691 8 C s 242 -9.711443 9 C s
39 -8.800541 2 C s 43 -8.289586 2 C s
14 8.061665 1 C s 271 7.763885 10 C s
300 -7.259728 11 C s 159 -6.733983 6 C s
213 6.224033 8 C s 272 6.156092 10 C px
Vector 239 Occ=0.000000D+00 E= 1.456337D+00
MO Center= -1.1D+00, 6.4D-01, 1.0D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 7.655446 9 C s 43 -6.647986 2 C s
39 -6.591662 2 C s 272 -6.377698 10 C px
300 6.142909 11 C s 14 5.472091 1 C s
10 4.726275 1 C s 127 -4.006111 5 C px
128 3.901784 5 C py 243 -3.753867 9 C px
Vector 240 Occ=0.000000D+00 E= 1.468261D+00
MO Center= -1.6D+00, 7.2D-01, -9.4D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 7.200466 10 C s 68 6.330356 3 O s
242 -4.512089 9 C s 40 -4.411994 2 C px
6 -4.264917 1 C s 304 4.102352 11 C s
126 3.861940 5 C s 215 -3.871630 8 C py
10 3.733243 1 C s 29 -3.470185 1 C dzz
Vector 241 Occ=0.000000D+00 E= 1.483073D+00
MO Center= 1.7D-01, 4.1D-01, 1.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 7.547577 9 C s 128 -6.962127 5 C py
271 -6.470095 10 C s 39 -6.366232 2 C s
184 -6.198728 7 C s 126 -5.502018 5 C s
215 5.160046 8 C py 156 -4.624628 6 C px
157 -4.250231 6 C py 185 -4.265600 7 C px
Vector 242 Occ=0.000000D+00 E= 1.517154D+00
MO Center= 4.1D-01, 6.3D-01, 2.6D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 29.342607 5 C s 271 -25.455520 10 C s
155 -23.394429 6 C s 242 14.389916 9 C s
184 12.358756 7 C s 213 -10.411331 8 C s
304 -8.892379 11 C s 188 8.608016 7 C s
159 8.321479 6 C s 190 -7.640263 7 C py
Vector 243 Occ=0.000000D+00 E= 1.519975D+00
MO Center= 3.8D-02, 5.7D-01, -4.0D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 14.340704 5 C s 271 -12.916963 10 C s
300 11.591862 11 C s 39 11.082170 2 C s
14 -10.592250 1 C s 242 8.629729 9 C s
155 -8.404054 6 C s 43 8.231619 2 C s
101 -7.418271 4 O s 10 -6.124163 1 C s
Vector 244 Occ=0.000000D+00 E= 1.524239D+00
MO Center= 9.3D-01, 1.4D+00, 3.2D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 12.608377 7 C s 155 -11.140313 6 C s
213 -10.681886 8 C s 126 9.821361 5 C s
271 -7.067748 10 C s 272 6.573509 10 C px
128 -5.820570 5 C py 304 4.952020 11 C s
39 4.642824 2 C s 131 -4.136345 5 C px
Vector 245 Occ=0.000000D+00 E= 1.545673D+00
MO Center= 2.0D-01, -3.1D-01, 5.8D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 18.581692 5 C s 271 -11.392303 10 C s
300 9.608425 11 C s 273 -7.068406 10 C py
128 -6.763725 5 C py 362 -6.639866 13 O s
10 -6.386561 1 C s 272 6.208729 10 C px
301 -5.282767 11 C px 329 5.220343 12 O s
Vector 246 Occ=0.000000D+00 E= 1.554686D+00
MO Center= -1.5D-01, -8.5D-02, -1.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 20.758732 5 C s 271 -18.532947 10 C s
242 16.490315 9 C s 213 -12.189343 8 C s
155 -11.582086 6 C s 273 -11.219718 10 C py
127 10.952239 5 C px 184 10.993934 7 C s
10 8.862067 1 C s 14 5.980689 1 C s
Vector 247 Occ=0.000000D+00 E= 1.561096D+00
MO Center= 2.1D-01, 6.5D-01, 8.4D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 11.426918 5 C s 271 -10.196993 10 C s
188 9.453763 7 C s 272 9.389129 10 C px
304 -7.858527 11 C s 128 -6.528544 5 C py
39 6.344306 2 C s 10 -6.151524 1 C s
160 -5.680484 6 C px 217 5.526451 8 C s
Vector 248 Occ=0.000000D+00 E= 1.566360D+00
MO Center= -1.4D+00, 4.0D-01, 2.7D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.874539 1 C s 43 -10.614174 2 C s
155 10.122998 6 C s 217 9.743916 8 C s
272 7.809088 10 C px 128 -7.564214 5 C py
159 -6.519464 6 C s 160 -5.538782 6 C px
127 -4.234461 5 C px 131 4.032724 5 C px
Vector 249 Occ=0.000000D+00 E= 1.587428D+00
MO Center= 3.9D-01, -4.0D-01, 1.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 15.592078 9 C s 217 15.248898 8 C s
213 -11.399767 8 C s 273 10.940171 10 C py
159 -10.594421 6 C s 160 -9.576668 6 C px
184 8.597832 7 C s 14 -7.883675 1 C s
128 6.915319 5 C py 127 -6.768349 5 C px
Vector 250 Occ=0.000000D+00 E= 1.606042D+00
MO Center= -9.7D-01, 4.9D-02, 7.0D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 14.184394 10 C px 128 -12.333669 5 C py
126 11.621642 5 C s 242 -8.200261 9 C s
39 -8.067396 2 C s 273 -7.955988 10 C py
14 -7.561982 1 C s 271 -7.318429 10 C s
243 6.555919 9 C px 217 -6.200666 8 C s
Vector 251 Occ=0.000000D+00 E= 1.632788D+00
MO Center= -5.0D-01, -4.2D-01, -1.7D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 18.162129 6 C s 126 -14.405212 5 C s
184 -12.953478 7 C s 242 -12.614419 9 C s
213 10.826442 8 C s 271 8.281874 10 C s
10 8.018868 1 C s 127 -8.008917 5 C px
97 -7.469885 4 O s 272 6.425569 10 C px
Vector 252 Occ=0.000000D+00 E= 1.645919D+00
MO Center= 2.8D-01, -8.9D-01, -1.1D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.297137 1 C s 271 -4.602525 10 C s
300 4.451568 11 C s 97 -3.282529 4 O s
184 -3.244997 7 C s 329 3.152798 12 O s
101 -2.919199 4 O s 40 2.828645 2 C px
302 2.638890 11 C py 14 -2.401363 1 C s
Vector 253 Occ=0.000000D+00 E= 1.657012D+00
MO Center= 1.0D+00, -9.3D-01, -5.6D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 10.456944 10 C px 242 -9.147502 9 C s
271 8.789924 10 C s 128 -8.687941 5 C py
243 7.566919 9 C px 155 7.343262 6 C s
126 -5.958005 5 C s 300 -5.543993 11 C s
157 -5.407105 6 C py 213 5.114807 8 C s
Vector 254 Occ=0.000000D+00 E= 1.675901D+00
MO Center= 4.8D-01, 4.0D-01, 1.6D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.104350 5 C s 271 -10.971829 10 C s
272 7.196381 10 C px 128 -5.487458 5 C py
302 4.869931 11 C py 10 -3.708373 1 C s
184 3.574620 7 C s 39 3.426221 2 C s
329 3.143807 12 O s 242 -2.833817 9 C s
Vector 255 Occ=0.000000D+00 E= 1.691548D+00
MO Center= 9.3D-01, 5.4D-01, 2.6D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
273 7.515585 10 C py 14 -5.119898 1 C s
128 5.127379 5 C py 43 5.070634 2 C s
127 -4.882374 5 C px 271 4.486444 10 C s
156 4.411080 6 C px 126 -4.298356 5 C s
300 4.248920 11 C s 185 2.924180 7 C px
Vector 256 Occ=0.000000D+00 E= 1.711182D+00
MO Center= -1.1D+00, 4.1D-01, -6.7D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.343214 2 C s 126 6.936563 5 C s
101 -6.820018 4 O s 10 -6.055142 1 C s
35 -4.895090 2 C s 304 -4.838603 11 C s
6 4.807610 1 C s 188 4.663447 7 C s
14 3.901237 1 C s 58 -3.800178 2 C dzz
Vector 257 Occ=0.000000D+00 E= 1.732137D+00
MO Center= -6.5D-01, 2.1D-01, 2.0D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 11.563588 5 C s 271 -8.730586 10 C s
217 6.734438 8 C s 184 6.677071 7 C s
155 -6.252134 6 C s 160 -6.099541 6 C px
242 5.458823 9 C s 39 4.893041 2 C s
127 4.503905 5 C px 188 4.517578 7 C s
Vector 258 Occ=0.000000D+00 E= 1.770351D+00
MO Center= 7.0D-01, 5.9D-01, 2.2D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 -5.750905 5 C px 39 5.543903 2 C s
273 4.768262 10 C py 101 -4.546258 4 O s
97 -4.158227 4 O s 155 3.568897 6 C s
14 -3.530800 1 C s 43 3.414084 2 C s
300 2.875526 11 C s 98 -2.775846 4 O px
Vector 259 Occ=0.000000D+00 E= 1.785571D+00
MO Center= -6.2D-01, -2.1D-01, -8.0D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 4.081391 10 C s 43 -2.975703 2 C s
155 2.582088 6 C s 128 2.342792 5 C py
10 2.254341 1 C s 169 -2.033317 6 C dxx
101 -1.986358 4 O s 14 1.956582 1 C s
213 1.812297 8 C s 304 -1.721010 11 C s
Vector 260 Occ=0.000000D+00 E= 1.830669D+00
MO Center= -1.0D+00, 7.3D-01, -3.2D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 5.717179 9 C s 272 -5.105333 10 C px
128 4.042113 5 C py 271 -3.323244 10 C s
243 -2.848108 9 C px 126 2.827509 5 C s
39 -2.729004 2 C s 301 2.416490 11 C px
6 -2.348150 1 C s 14 2.355223 1 C s
Vector 261 Occ=0.000000D+00 E= 1.855931D+00
MO Center= -2.7D-01, -1.1D+00, -8.8D-03, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.074074 5 C s 155 -4.618025 6 C s
128 4.471001 5 C py 217 3.923221 8 C s
39 3.278345 2 C s 157 3.169051 6 C py
159 -2.922414 6 C s 300 2.810763 11 C s
14 -2.795427 1 C s 362 -2.790859 13 O s
Vector 262 Occ=0.000000D+00 E= 1.890727D+00
MO Center= -6.1D-01, -3.0D-01, -2.6D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.280001 4 O s 217 5.243293 8 C s
126 -4.382036 5 C s 160 -3.913424 6 C px
450 -3.786226 21 H s 188 3.719247 7 C s
271 3.557002 10 C s 362 3.493818 13 O s
300 -3.295298 11 C s 43 -3.139227 2 C s
Vector 263 Occ=0.000000D+00 E= 1.927591D+00
MO Center= 1.6D+00, 1.9D-01, 2.5D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 7.230478 10 C px 128 -6.198208 5 C py
126 5.979739 5 C s 273 -4.641833 10 C py
185 -4.268772 7 C px 242 -4.254772 9 C s
271 -4.204736 10 C s 156 -4.085105 6 C px
213 4.077342 8 C s 243 3.957337 9 C px
Vector 264 Occ=0.000000D+00 E= 1.956678D+00
MO Center= 7.4D-01, -3.8D-01, -6.3D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 5.672922 9 C s 215 3.516598 8 C py
273 -3.398672 10 C py 185 -3.176646 7 C px
228 3.028804 8 C dxy 213 -2.955276 8 C s
155 -2.809204 6 C s 244 2.570762 9 C py
317 -2.442173 11 C dyy 314 -2.376256 11 C dxx
Vector 265 Occ=0.000000D+00 E= 1.983067D+00
MO Center= 1.2D+00, -6.1D-01, 1.0D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 8.086879 9 C s 213 -5.639666 8 C s
271 -5.466328 10 C s 257 5.394706 9 C dxy
286 4.109769 10 C dxy 273 -3.486112 10 C py
228 3.251887 8 C dxy 126 3.113682 5 C s
244 3.095996 9 C py 256 2.673717 9 C dxx
Vector 266 Occ=0.000000D+00 E= 2.026557D+00
MO Center= 1.5D+00, 1.4D+00, 4.4D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 13.125886 7 C s 155 -10.401454 6 C s
213 -9.977710 8 C s 242 7.994197 9 C s
199 -5.985925 7 C dxy 127 5.224245 5 C px
170 -5.111385 6 C dxy 214 5.116391 8 C px
156 -4.735381 6 C px 272 -4.690044 10 C px
Vector 267 Occ=0.000000D+00 E= 2.040778D+00
MO Center= 1.6D+00, -1.4D-01, 1.1D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 5.051531 8 C s 286 3.253825 10 C dxy
213 3.020044 8 C s 159 -2.906957 6 C s
155 -2.789404 6 C s 256 -2.668354 9 C dxx
257 2.337611 9 C dxy 160 -2.241678 6 C px
230 2.176997 8 C dyy 244 -2.074087 9 C py
Vector 268 Occ=0.000000D+00 E= 2.043174D+00
MO Center= -1.0D+00, 8.3D-01, -2.1D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.342282 6 C s 128 -4.974358 5 C py
242 -4.928156 9 C s 213 4.640461 8 C s
272 3.769153 10 C px 126 -3.699689 5 C s
157 -3.253324 6 C py 184 -3.161945 7 C s
304 -2.989718 11 C s 217 -2.375183 8 C s
Vector 269 Occ=0.000000D+00 E= 2.075971D+00
MO Center= -1.0D+00, -2.0D-01, -2.2D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 2.000053 10 C dxx 271 1.881213 10 C s
213 1.740108 8 C s 143 -1.637999 5 C dyy
362 -1.577922 13 O s 242 -1.468184 9 C s
128 1.447964 5 C py 101 1.413088 4 O s
316 1.382880 11 C dxz 184 -1.307397 7 C s
Vector 270 Occ=0.000000D+00 E= 2.092935D+00
MO Center= 3.8D-01, -5.8D-01, 1.6D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 8.415733 6 C s 213 7.439542 8 C s
184 -7.332744 7 C s 242 -7.020744 9 C s
300 6.085162 11 C s 127 -5.178666 5 C px
288 4.528056 10 C dyy 238 -4.493830 9 C s
285 4.460815 10 C dxx 272 4.381276 10 C px
Vector 271 Occ=0.000000D+00 E= 2.125434D+00
MO Center= -1.1D+00, 2.1D-01, -3.2D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.150427 8 C s 97 4.894278 4 O s
160 -4.109502 6 C px 101 3.583698 4 O s
159 -3.376217 6 C s 10 -3.280088 1 C s
188 2.687775 7 C s 54 2.667974 2 C dxy
99 2.391917 4 O py 126 2.388473 5 C s
Vector 272 Occ=0.000000D+00 E= 2.164775D+00
MO Center= -2.9D-01, -6.1D-01, 1.5D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
273 4.798257 10 C py 271 4.667651 10 C s
128 4.580579 5 C py 439 4.126005 20 H s
288 4.092405 10 C dyy 127 -3.857259 5 C px
259 -3.828081 9 C dyy 126 -3.523801 5 C s
227 3.217761 8 C dxx 140 -2.957254 5 C dxx
Vector 273 Occ=0.000000D+00 E= 2.202710D+00
MO Center= 2.6D-01, -1.8D+00, -1.2D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 3.299134 11 C s 97 3.038160 4 O s
273 2.997395 10 C py 127 -2.390634 5 C px
131 -2.367157 5 C px 140 -2.241953 5 C dxx
172 2.183831 6 C dyy 288 2.142202 10 C dyy
40 -2.103979 2 C px 122 -2.109457 5 C s
Vector 274 Occ=0.000000D+00 E= 2.209965D+00
MO Center= 3.8D-01, 3.7D-01, 2.9D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 5.639007 6 C s 180 -5.546842 7 C s
409 -5.393112 17 H s 169 5.332521 6 C dxx
201 -5.085879 7 C dyy 419 4.895811 18 H s
172 4.701930 6 C dyy 97 4.629252 4 O s
126 3.991844 5 C s 257 -3.985407 9 C dxy
Vector 275 Occ=0.000000D+00 E= 2.272333D+00
MO Center= 8.0D-01, 3.7D-01, 3.3D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 10.168790 8 C dxx 429 -9.067573 19 H s
209 7.507813 8 C s 439 6.634741 20 H s
259 -6.219078 9 C dyy 238 -5.521050 9 C s
201 -5.468497 7 C dyy 419 4.942248 18 H s
180 -4.880710 7 C s 213 -4.686908 8 C s
Vector 276 Occ=0.000000D+00 E= 2.292132D+00
MO Center= 2.0D-02, 4.1D-02, 2.1D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
419 -6.985019 18 H s 201 6.742943 7 C dyy
227 -6.287264 8 C dxx 180 5.777251 7 C s
429 5.398501 19 H s 43 5.317988 2 C s
209 -4.938716 8 C s 199 4.630123 7 C dxy
14 -4.416764 1 C s 151 -4.410033 6 C s
Vector 277 Occ=0.000000D+00 E= 2.379724D+00
MO Center= 5.0D-01, -2.7D-01, 2.4D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 10.896566 6 C dxy 419 -9.917809 18 H s
184 -9.479277 7 C s 199 9.409812 7 C dxy
409 8.948117 17 H s 227 -8.451048 8 C dxx
429 8.231131 19 H s 201 7.757336 7 C dyy
213 7.286106 8 C s 257 -7.028147 9 C dxy
Vector 278 Occ=0.000000D+00 E= 2.398818D+00
MO Center= -3.8D-01, -1.3D+00, 8.9D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 11.502993 13 O s 449 -6.101981 21 H s
97 -4.960610 4 O s 360 4.722974 13 O py
242 4.629216 9 C s 213 -3.698745 8 C s
271 3.603029 10 C s 439 3.528967 20 H s
227 3.212583 8 C dxx 429 -3.170573 19 H s
Vector 279 Occ=0.000000D+00 E= 2.455362D+00
MO Center= -4.3D-01, -3.0D-01, 1.5D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.192418 5 C s 213 -7.243237 8 C s
184 7.171214 7 C s 170 -6.448811 6 C dxy
199 -5.504694 7 C dxy 419 5.268825 18 H s
257 5.116109 9 C dxy 155 -5.040575 6 C s
429 -4.884497 19 H s 409 -4.802610 17 H s
Vector 280 Occ=0.000000D+00 E= 2.478621D+00
MO Center= -1.3D-01, -8.9D-01, 1.3D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 5.883698 9 C dxy 286 5.810830 10 C dxy
358 4.606381 13 O s 242 3.663499 9 C s
439 3.540150 20 H s 14 3.334466 1 C s
126 -3.330991 5 C s 301 2.675109 11 C px
97 2.614411 4 O s 98 2.591425 4 O px
Vector 281 Occ=0.000000D+00 E= 2.507081D+00
MO Center= -1.1D+00, 4.0D-01, -5.9D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.305304 4 O s 155 -8.805729 6 C s
358 7.385628 13 O s 127 6.452301 5 C px
170 -5.279844 6 C dxy 184 5.104699 7 C s
409 -5.108280 17 H s 242 5.039528 9 C s
273 -4.665932 10 C py 140 -4.302829 5 C dxx
Vector 282 Occ=0.000000D+00 E= 2.587189D+00
MO Center= -6.4D-01, 3.7D-01, -7.0D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.451721 3 O s 329 5.346927 12 O s
242 4.456936 9 C s 213 -3.794941 8 C s
217 -3.731776 8 C s 227 3.430198 8 C dxx
184 3.349972 7 C s 238 -3.103085 9 C s
155 -3.082741 6 C s 35 -3.066039 2 C s
Vector 283 Occ=0.000000D+00 E= 2.618093D+00
MO Center= 9.9D-02, -1.0D+00, -4.9D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 8.944289 12 O s 68 -6.732271 3 O s
43 -4.870246 2 C s 126 4.501823 5 C s
14 3.984958 1 C s 213 -3.993103 8 C s
227 3.748354 8 C dxx 302 3.744770 11 C py
439 3.635409 20 H s 257 3.428284 9 C dxy
Vector 284 Occ=0.000000D+00 E= 2.635169D+00
MO Center= -1.3D+00, 6.1D-01, -1.9D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.298117 3 O s 155 3.318609 6 C s
358 -3.165093 13 O s 14 3.114273 1 C s
170 2.916949 6 C dxy 272 2.863696 10 C px
242 -2.841866 9 C s 141 2.809183 5 C dxy
140 2.523585 5 C dxx 409 2.478574 17 H s
Vector 285 Occ=0.000000D+00 E= 2.665851D+00
MO Center= 5.8D-01, -9.3D-01, -9.6D-03, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 5.939102 12 O s 126 4.120679 5 C s
314 -3.456748 11 C dxx 217 3.149526 8 C s
140 -3.125737 5 C dxx 296 -2.869689 11 C s
331 2.724649 12 O py 159 -2.439074 6 C s
242 -2.403325 9 C s 301 -2.331150 11 C px
Vector 286 Occ=0.000000D+00 E= 2.684319D+00
MO Center= 1.4D+00, -2.5D-01, 1.3D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 -2.610772 12 O s 217 -2.519459 8 C s
14 2.471126 1 C s 314 2.305873 11 C dxx
126 -2.280572 5 C s 286 2.082317 10 C dxy
44 1.835505 2 C px 257 1.772373 9 C dxy
429 -1.719923 19 H s 302 -1.708237 11 C py
Vector 287 Occ=0.000000D+00 E= 2.710533D+00
MO Center= -4.6D-01, -1.1D+00, 7.0D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
450 4.219349 21 H s 315 -4.170931 11 C dxy
304 4.129584 11 C s 362 -3.741116 13 O s
188 -3.305514 7 C s 449 -2.805156 21 H s
68 2.439470 3 O s 285 -2.172547 10 C dxx
141 2.118495 5 C dxy 217 -1.980198 8 C s
Vector 288 Occ=0.000000D+00 E= 2.778177D+00
MO Center= -2.4D+00, 2.3D-01, 1.2D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 3.028526 8 C s 358 -2.857723 13 O s
304 -2.806771 11 C s 379 -2.751007 14 H s
188 2.664130 7 C s 362 2.566184 13 O s
131 2.380032 5 C px 130 -2.097382 5 C s
160 -1.950423 6 C px 389 1.951443 15 H s
Vector 289 Occ=0.000000D+00 E= 2.825431D+00
MO Center= 1.8D+00, 1.0D+00, 3.4D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 1.913685 8 C s 159 -1.260767 6 C s
160 -1.266455 6 C px 183 -1.163979 7 C pz
39 -1.073802 2 C s 179 0.868994 7 C pz
241 0.863045 9 C pz 161 -0.808120 6 C py
131 0.800056 5 C px 189 -0.779897 7 C px
Vector 290 Occ=0.000000D+00 E= 2.835399D+00
MO Center= -2.2D-01, 6.2D-01, -6.2D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 5.859458 8 C s 159 -4.115339 6 C s
14 3.634649 1 C s 160 -3.277447 6 C px
131 3.179563 5 C px 97 -2.980710 4 O s
43 -2.524095 2 C s 399 -2.427101 16 H s
189 -2.378017 7 C px 130 -2.205822 5 C s
Vector 291 Occ=0.000000D+00 E= 2.844752D+00
MO Center= -3.0D-01, 8.0D-01, -1.3D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.734493 8 C s 159 -4.666809 6 C s
43 -3.853066 2 C s 160 -3.464501 6 C px
189 -2.887080 7 C px 399 -2.736297 16 H s
14 2.593428 1 C s 190 2.519269 7 C py
161 -2.112558 6 C py 213 2.048439 8 C s
Vector 292 Occ=0.000000D+00 E= 2.864333D+00
MO Center= 4.4D-01, -3.9D-01, 2.0D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 3.745682 8 C s 43 -3.356312 2 C s
14 3.208751 1 C s 358 2.763995 13 O s
450 -2.369528 21 H s 155 2.271064 6 C s
188 2.205265 7 C s 429 2.103105 19 H s
304 -2.040599 11 C s 273 -1.902117 10 C py
Vector 293 Occ=0.000000D+00 E= 2.871078D+00
MO Center= 1.7D+00, 9.0D-01, 2.7D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 4.574357 8 C s 188 4.474881 7 C s
97 -3.616414 4 O s 271 3.379439 10 C s
429 3.151730 19 H s 304 -3.113434 11 C s
127 -2.881218 5 C px 419 2.633826 18 H s
409 2.478632 17 H s 160 -2.318687 6 C px
Vector 294 Occ=0.000000D+00 E= 2.898585D+00
MO Center= -2.1D-01, -7.0D-01, 1.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
450 3.059558 21 H s 39 -2.256206 2 C s
14 -2.138557 1 C s 101 2.130269 4 O s
217 -2.122784 8 C s 358 -2.081115 13 O s
126 -1.928991 5 C s 188 -1.926097 7 C s
399 -1.598106 16 H s 304 1.419837 11 C s
Vector 295 Occ=0.000000D+00 E= 2.912755D+00
MO Center= -1.0D+00, 5.7D-01, -2.1D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
450 2.188751 21 H s 188 -1.839322 7 C s
217 -1.644595 8 C s 271 -1.561203 10 C s
126 1.537521 5 C s 97 1.505803 4 O s
304 1.486286 11 C s 43 1.473723 2 C s
160 1.457893 6 C px 103 1.293599 4 O py
Vector 296 Occ=0.000000D+00 E= 2.929822D+00
MO Center= 2.1D-01, -4.1D-01, -4.7D-03, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 5.137137 8 C s 160 -3.249085 6 C px
188 2.747464 7 C s 155 2.693305 6 C s
159 -2.445438 6 C s 14 2.420842 1 C s
101 2.403035 4 O s 131 2.335982 5 C px
39 -2.093771 2 C s 130 -2.100013 5 C s
Vector 297 Occ=0.000000D+00 E= 2.974937D+00
MO Center= -1.2D+00, 3.2D-01, -1.3D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.473039 1 C s 43 -5.332909 2 C s
97 -2.902842 4 O s 39 2.543812 2 C s
44 2.291695 2 C px 68 -2.164797 3 O s
389 2.000067 15 H s 399 1.958801 16 H s
6 -1.758209 1 C s 188 -1.515286 7 C s
Vector 298 Occ=0.000000D+00 E= 2.989233D+00
MO Center= -4.7D-01, 3.0D-01, 2.8D-03, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.156647 2 C s 14 -6.486785 1 C s
131 2.474741 5 C px 68 2.209713 3 O s
184 -2.173494 7 C s 419 -2.126090 18 H s
188 1.845460 7 C s 130 -1.710013 5 C s
6 1.582258 1 C s 213 1.466688 8 C s
Vector 299 Occ=0.000000D+00 E= 3.001596D+00
MO Center= 1.5D+00, 5.9D-01, 2.8D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 5.162245 10 C s 126 -4.292224 5 C s
273 3.250640 10 C py 127 -3.092163 5 C px
429 -2.885147 19 H s 419 2.764842 18 H s
409 2.719546 17 H s 439 -2.503881 20 H s
156 2.344465 6 C px 244 -2.310660 9 C py
Vector 300 Occ=0.000000D+00 E= 3.066095D+00
MO Center= 1.4D+00, 7.2D-01, 2.9D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.754947 6 C s 242 3.523767 9 C s
409 2.803209 17 H s 244 2.786209 9 C py
97 2.646993 4 O s 184 -2.652304 7 C s
273 -2.260120 10 C py 157 -2.245927 6 C py
271 -2.008191 10 C s 156 1.913697 6 C px
Vector 301 Occ=0.000000D+00 E= 3.087132D+00
MO Center= -2.7D-01, 6.2D-01, 7.7D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.281656 5 C s 217 5.277653 8 C s
97 4.799285 4 O s 155 -4.762643 6 C s
68 -3.944961 3 O s 184 3.625711 7 C s
188 3.244898 7 C s 160 -3.169717 6 C px
10 -3.036186 1 C s 101 -2.890616 4 O s
Vector 302 Occ=0.000000D+00 E= 3.092070D+00
MO Center= 9.9D-01, 4.3D-01, 2.6D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 4.990147 9 C s 213 -3.655291 8 C s
439 3.501685 20 H s 155 3.326256 6 C s
217 -3.051477 8 C s 244 2.845026 9 C py
409 2.592973 17 H s 429 -2.528038 19 H s
214 2.468620 8 C px 157 -2.362385 6 C py
Vector 303 Occ=0.000000D+00 E= 3.130278D+00
MO Center= -1.1D+00, 9.6D-01, -2.0D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.102568 3 O s 72 -3.421288 3 O s
10 -2.920011 1 C s 43 2.745764 2 C s
379 2.688154 14 H s 389 2.660697 15 H s
39 2.062037 2 C s 217 1.941933 8 C s
242 1.470081 9 C s 184 1.437184 7 C s
Vector 304 Occ=0.000000D+00 E= 3.138249D+00
MO Center= -1.7D-02, 7.4D-01, 6.3D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.607102 4 O s 39 -2.211205 2 C s
68 1.867840 3 O s 155 -1.717096 6 C s
131 -1.700301 5 C px 43 -1.611347 2 C s
379 1.573716 14 H s 72 -1.384947 3 O s
101 1.249871 4 O s 127 1.195871 5 C px
Vector 305 Occ=0.000000D+00 E= 3.156156D+00
MO Center= -2.7D+00, 6.1D-01, -5.4D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
389 2.544359 15 H s 155 1.755052 6 C s
213 1.657679 8 C s 39 -1.094374 2 C s
27 -1.085174 1 C dyy 242 -1.055910 9 C s
379 -1.047246 14 H s 128 -1.020584 5 C py
10 -0.998473 1 C s 272 0.967945 10 C px
Vector 306 Occ=0.000000D+00 E= 3.162936D+00
MO Center= 3.8D-01, 3.8D-01, 2.1D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.506593 5 C s 97 6.012207 4 O s
242 5.524426 9 C s 155 -5.178213 6 C s
213 -4.594667 8 C s 271 -3.815983 10 C s
184 3.749328 7 C s 127 2.614521 5 C px
68 -2.552925 3 O s 101 -2.405640 4 O s
Vector 307 Occ=0.000000D+00 E= 3.175178D+00
MO Center= 1.3D+00, 5.8D-01, 2.5D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.280510 5 C s 68 -1.628114 3 O s
43 -1.579262 2 C s 273 -1.232182 10 C py
131 -1.196928 5 C px 242 1.116699 9 C s
213 -1.092691 8 C s 101 -1.043816 4 O s
155 -1.042091 6 C s 127 0.986581 5 C px
Vector 308 Occ=0.000000D+00 E= 3.185271D+00
MO Center= -4.5D-01, 7.3D-01, 1.0D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.920821 2 C s 68 3.582722 3 O s
10 3.421389 1 C s 39 2.539557 2 C s
127 2.365837 5 C px 379 -2.198930 14 H s
358 2.146690 13 O s 217 -2.032641 8 C s
40 2.010778 2 C px 97 1.957501 4 O s
Vector 309 Occ=0.000000D+00 E= 3.218347D+00
MO Center= 5.2D-01, -1.5D+00, -1.2D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 7.358197 12 O s 358 -4.561078 13 O s
272 2.593592 10 C px 362 2.360484 13 O s
126 2.301006 5 C s 333 -2.227795 12 O s
97 -2.195602 4 O s 305 2.175766 11 C px
348 -2.107260 12 O dzz 213 -2.005871 8 C s
Vector 310 Occ=0.000000D+00 E= 3.233613D+00
MO Center= -1.9D+00, 6.4D-01, -1.8D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.800649 3 O s 126 -3.248824 5 C s
329 -2.623115 12 O s 217 -2.399406 8 C s
10 -1.982157 1 C s 399 1.954799 16 H s
213 -1.738829 8 C s 159 1.525588 6 C s
160 1.454047 6 C px 39 -1.428286 2 C s
Vector 311 Occ=0.000000D+00 E= 3.251299D+00
MO Center= -5.8D-02, 4.8D-01, 3.1D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.631633 5 C s 97 5.311193 4 O s
127 4.219434 5 C px 184 3.501473 7 C s
271 -3.434474 10 C s 155 -3.294238 6 C s
68 3.009052 3 O s 101 -2.904296 4 O s
156 -2.456481 6 C px 409 -2.415474 17 H s
Vector 312 Occ=0.000000D+00 E= 3.284097D+00
MO Center= 1.2D+00, 6.2D-01, 2.2D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.884699 4 O s 127 2.659185 5 C px
213 -2.597180 8 C s 155 -2.286234 6 C s
271 -2.161938 10 C s 43 2.055735 2 C s
40 1.742762 2 C px 10 1.697576 1 C s
39 1.438392 2 C s 101 -1.427788 4 O s
Vector 313 Occ=0.000000D+00 E= 3.287774D+00
MO Center= -2.4D-02, -7.1D-01, 9.9D-03, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 4.198613 12 O s 213 3.767991 8 C s
358 3.253794 13 O s 184 -3.090398 7 C s
242 -3.097001 9 C s 155 3.069233 6 C s
140 2.710849 5 C dxx 304 2.625425 11 C s
429 2.380163 19 H s 439 -2.366091 20 H s
Vector 314 Occ=0.000000D+00 E= 3.298765D+00
MO Center= 5.6D-01, -1.8D-02, 1.3D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.675066 6 C s 126 1.868047 5 C s
329 -1.545948 12 O s 101 -1.348135 4 O s
358 1.326753 13 O s 419 -1.314431 18 H s
14 1.222532 1 C s 300 -1.226735 11 C s
286 -1.219724 10 C dxy 242 -1.152400 9 C s
Vector 315 Occ=0.000000D+00 E= 3.315543D+00
MO Center= 1.2D+00, 5.1D-01, 1.6D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.370735 6 C s 184 -3.702606 7 C s
68 -3.235379 3 O s 358 2.489826 13 O s
43 -2.450880 2 C s 300 -2.449337 11 C s
14 2.282882 1 C s 97 -1.955627 4 O s
429 1.939784 19 H s 271 1.823589 10 C s
Vector 316 Occ=0.000000D+00 E= 3.330103D+00
MO Center= 1.0D+00, -1.2D-01, 1.8D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.718047 5 C s 273 -3.182375 10 C py
43 -2.990311 2 C s 128 -2.564309 5 C py
131 -2.476406 5 C px 217 -2.384417 8 C s
39 -2.279107 2 C s 300 -2.289905 11 C s
155 2.190382 6 C s 159 1.870252 6 C s
Vector 317 Occ=0.000000D+00 E= 3.340981D+00
MO Center= 6.5D-01, -2.0D-01, 1.2D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.195889 5 C s 217 2.946724 8 C s
213 -2.915956 8 C s 14 -2.179629 1 C s
329 2.042464 12 O s 272 1.940645 10 C px
188 1.719879 7 C s 184 -1.666169 7 C s
419 1.580905 18 H s 160 -1.485756 6 C px
Vector 318 Occ=0.000000D+00 E= 3.346493D+00
MO Center= 1.7D-01, 1.8D-01, 4.1D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.059241 5 C s 273 -3.284144 10 C py
272 2.613753 10 C px 128 -2.293907 5 C py
127 1.843455 5 C px 358 -1.712441 13 O s
188 1.614883 7 C s 301 -1.587064 11 C px
300 -1.571553 11 C s 184 -1.548234 7 C s
Vector 319 Occ=0.000000D+00 E= 3.362548D+00
MO Center= 4.9D-01, 2.9D-01, 1.1D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.491137 9 C s 271 -3.380322 10 C s
126 -2.912433 5 C s 243 -2.787938 9 C px
184 2.768247 7 C s 272 -2.760701 10 C px
217 -2.623800 8 C s 429 -2.519572 19 H s
214 2.144386 8 C px 157 -1.613080 6 C py
Vector 320 Occ=0.000000D+00 E= 3.376004D+00
MO Center= 4.1D-01, -5.7D-01, 4.0D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.760484 5 C s 213 -3.175661 8 C s
272 2.567959 10 C px 157 2.041039 6 C py
409 -1.809576 17 H s 39 -1.688084 2 C s
242 -1.695944 9 C s 329 -1.693747 12 O s
419 1.625371 18 H s 68 1.569241 3 O s
Vector 321 Occ=0.000000D+00 E= 3.406813D+00
MO Center= 1.2D+00, 3.0D-01, 2.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.474669 6 C s 242 -6.348205 9 C s
271 -5.297825 10 C s 128 -4.266017 5 C py
213 3.706139 8 C s 272 3.663004 10 C px
157 -3.134056 6 C py 358 -2.482110 13 O s
126 -2.464463 5 C s 419 -2.203447 18 H s
Vector 322 Occ=0.000000D+00 E= 3.410274D+00
MO Center= 5.5D-01, 6.2D-01, 2.0D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.189747 5 C s 155 -3.803547 6 C s
304 3.340164 11 C s 271 -3.015240 10 C s
184 2.940042 7 C s 127 2.903375 5 C px
190 2.346910 7 C py 273 -2.103936 10 C py
159 -1.985516 6 C s 188 -1.961276 7 C s
Vector 323 Occ=0.000000D+00 E= 3.427455D+00
MO Center= 6.4D-01, 3.4D-01, 1.5D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 4.364927 13 O s 329 -3.489984 12 O s
155 2.955809 6 C s 244 2.842877 9 C py
242 2.291362 9 C s 131 -2.208175 5 C px
243 -2.171942 9 C px 214 2.068295 8 C px
218 2.028534 8 C px 157 -1.994882 6 C py
Vector 324 Occ=0.000000D+00 E= 3.437795D+00
MO Center= 9.7D-01, 6.6D-01, 2.5D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 5.100011 10 C s 273 2.886142 10 C py
127 -2.214101 5 C px 126 -1.937602 5 C s
217 1.804103 8 C s 128 1.738206 5 C py
419 1.600973 18 H s 101 -1.579414 4 O s
161 -1.572528 6 C py 440 -1.578889 20 H s
Vector 325 Occ=0.000000D+00 E= 3.451654D+00
MO Center= 3.6D-01, -7.7D-02, 1.1D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.703721 7 C s 126 6.168861 5 C s
213 -6.137157 8 C s 300 4.180900 11 C s
159 -3.638909 6 C s 217 3.495049 8 C s
409 -3.496914 17 H s 358 3.426524 13 O s
140 -2.820429 5 C dxx 271 -2.689303 10 C s
Vector 326 Occ=0.000000D+00 E= 3.465888D+00
MO Center= 6.5D-01, -4.7D-02, 1.1D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -3.006843 9 C s 10 2.947837 1 C s
127 2.281495 5 C px 126 2.205760 5 C s
156 -2.193631 6 C px 213 2.108706 8 C s
271 -1.949675 10 C s 272 1.901906 10 C px
97 1.795258 4 O s 40 1.715425 2 C px
Vector 327 Occ=0.000000D+00 E= 3.468361D+00
MO Center= 9.3D-01, 1.8D-01, 1.4D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.336085 7 C s 213 -2.428478 8 C s
68 2.389640 3 O s 217 2.266393 8 C s
409 -2.260474 17 H s 300 1.929509 11 C s
160 -1.884592 6 C px 156 -1.846916 6 C px
186 -1.824895 7 C py 358 1.728306 13 O s
Vector 328 Occ=0.000000D+00 E= 3.485452D+00
MO Center= -2.3D+00, 8.5D-01, -8.7D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.953840 1 C s 126 -4.636782 5 C s
11 3.567732 1 C px 39 -3.523445 2 C s
68 3.031853 3 O s 40 2.849835 2 C px
271 2.513884 10 C s 156 2.344526 6 C px
7 1.846879 1 C px 35 -1.813868 2 C s
Vector 329 Occ=0.000000D+00 E= 3.502583D+00
MO Center= 2.5D-01, 5.8D-01, 1.3D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.201787 5 C s 242 -4.683789 9 C s
213 4.081772 8 C s 68 -3.047579 3 O s
272 2.514893 10 C px 227 -2.242039 8 C dxx
419 -2.095971 18 H s 301 -2.072053 11 C px
315 -1.957038 11 C dxy 439 -1.956537 20 H s
Vector 330 Occ=0.000000D+00 E= 3.506501D+00
MO Center= 3.6D-01, 7.1D-01, 1.6D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.454590 1 C s 155 3.345019 6 C s
39 -2.902150 2 C s 14 2.130237 1 C s
271 -1.893246 10 C s 128 -1.813957 5 C py
11 1.790014 1 C px 126 -1.711782 5 C s
156 -1.583683 6 C px 242 1.405548 9 C s
Vector 331 Occ=0.000000D+00 E= 3.538245D+00
MO Center= -6.1D-01, 4.2D-01, -1.1D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
273 3.249233 10 C py 358 2.768807 13 O s
127 -2.423178 5 C px 217 -2.152619 8 C s
300 2.007059 11 C s 131 -1.939646 5 C px
155 -1.929314 6 C s 160 1.764100 6 C px
213 1.748873 8 C s 159 1.658301 6 C s
Vector 332 Occ=0.000000D+00 E= 3.548799D+00
MO Center= 1.8D-01, 1.1D-01, 1.1D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.649299 7 C s 242 7.857809 9 C s
155 -7.408499 6 C s 213 -6.570006 8 C s
271 -4.917153 10 C s 304 4.893901 11 C s
300 4.518057 11 C s 272 -3.853781 10 C px
214 3.296653 8 C px 188 -3.242109 7 C s
Vector 333 Occ=0.000000D+00 E= 3.565036D+00
MO Center= -3.8D-01, 7.3D-01, 1.2D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 3.855812 10 C px 126 3.535233 5 C s
300 3.012744 11 C s 217 2.965687 8 C s
127 -2.921757 5 C px 101 -2.278984 4 O s
155 2.269133 6 C s 128 -2.176728 5 C py
242 -2.078482 9 C s 159 -1.749187 6 C s
Vector 334 Occ=0.000000D+00 E= 3.566998D+00
MO Center= 8.9D-01, 3.6D-01, 1.9D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.133174 4 O s 300 -4.032170 11 C s
127 3.647337 5 C px 273 -3.535789 10 C py
184 -3.475386 7 C s 14 3.277390 1 C s
272 -2.520443 10 C px 10 2.419552 1 C s
101 2.294272 4 O s 186 2.223053 7 C py
Vector 335 Occ=0.000000D+00 E= 3.586041D+00
MO Center= -3.7D-01, 4.8D-01, 2.4D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.876896 4 O s 68 -2.019003 3 O s
213 2.004765 8 C s 42 -1.654019 2 C pz
217 1.657598 8 C s 39 -1.620529 2 C s
273 1.536998 10 C py 379 -1.531518 14 H s
300 1.521955 11 C s 131 1.470344 5 C px
Vector 336 Occ=0.000000D+00 E= 3.591811D+00
MO Center= 1.0D+00, 7.1D-01, 2.2D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.676184 3 O s 97 -2.523842 4 O s
155 2.415418 6 C s 184 -2.296569 7 C s
242 -1.887532 9 C s 126 1.702721 5 C s
101 -1.649549 4 O s 272 1.598024 10 C px
301 -1.539332 11 C px 42 1.430465 2 C pz
Vector 337 Occ=0.000000D+00 E= 3.598536D+00
MO Center= -1.0D+00, 4.4D-01, 4.9D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 2.311375 8 C s 379 2.134707 14 H s
9 -1.793657 1 C pz 126 -1.792955 5 C s
271 -1.757433 10 C s 14 1.543166 1 C s
43 -1.458334 2 C s 244 -1.398042 9 C py
184 -1.377231 7 C s 273 1.373068 10 C py
Vector 338 Occ=0.000000D+00 E= 3.612153D+00
MO Center= -3.7D-01, 4.1D-01, 1.0D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 4.509845 11 C s 271 -3.623011 10 C s
273 2.797353 10 C py 126 -2.287734 5 C s
43 1.673410 2 C s 170 1.619296 6 C dxy
14 -1.578183 1 C s 302 1.576835 11 C py
450 1.508297 21 H s 128 -1.475311 5 C py
Vector 339 Occ=0.000000D+00 E= 3.619676D+00
MO Center= -6.6D-01, 1.5D-01, 3.5D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.958687 5 C s 300 -3.596152 11 C s
273 -3.165833 10 C py 184 2.488430 7 C s
379 -2.202149 14 H s 43 -2.167255 2 C s
409 -2.064167 17 H s 14 1.902738 1 C s
329 1.722066 12 O s 301 -1.688004 11 C px
Vector 340 Occ=0.000000D+00 E= 3.634150D+00
MO Center= -1.6D+00, 5.3D-01, -1.6D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -4.417820 5 C s 97 4.205116 4 O s
399 3.012535 16 H s 213 2.874103 8 C s
272 -2.782042 10 C px 184 -2.310073 7 C s
358 1.903432 13 O s 8 -1.757620 1 C py
9 1.689634 1 C pz 12 -1.685817 1 C py
Vector 341 Occ=0.000000D+00 E= 3.638462D+00
MO Center= 5.1D-01, 1.2D-01, 9.8D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 5.229663 9 C s 155 -4.749832 6 C s
300 -4.591640 11 C s 272 -3.734554 10 C px
273 -3.476509 10 C py 126 3.285648 5 C s
358 2.876425 13 O s 128 2.501907 5 C py
243 -2.326844 9 C px 302 -2.291853 11 C py
Vector 342 Occ=0.000000D+00 E= 3.649627D+00
MO Center= 4.6D-01, 4.0D-01, 1.2D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.548880 4 O s 126 3.459907 5 C s
358 -2.699620 13 O s 409 -2.469210 17 H s
151 2.424156 6 C s 155 -2.306040 6 C s
329 2.268449 12 O s 14 -2.228826 1 C s
419 1.994773 18 H s 172 1.939130 6 C dyy
Vector 343 Occ=0.000000D+00 E= 3.666840D+00
MO Center= -3.6D-01, 4.7D-01, 1.3D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 5.150839 8 C s 160 -3.565352 6 C px
126 3.317010 5 C s 213 3.144502 8 C s
170 -3.066836 6 C dxy 188 3.039759 7 C s
159 -3.019320 6 C s 184 -2.980966 7 C s
140 -2.356575 5 C dxx 190 2.363920 7 C py
Vector 344 Occ=0.000000D+00 E= 3.694792D+00
MO Center= 7.4D-01, 2.1D-01, 1.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 3.959810 10 C s 68 -2.637102 3 O s
155 -2.630615 6 C s 128 2.471112 5 C py
304 -2.000695 11 C s 217 -1.839590 8 C s
159 1.811627 6 C s 302 -1.636289 11 C py
244 1.592837 9 C py 188 1.564885 7 C s
Vector 345 Occ=0.000000D+00 E= 3.723922D+00
MO Center= 7.1D-01, -1.6D-01, 1.4D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -6.537792 7 C s 155 5.988598 6 C s
213 5.359682 8 C s 242 -4.052720 9 C s
273 3.853270 10 C py 126 -3.451536 5 C s
127 -3.348295 5 C px 217 3.128263 8 C s
271 3.041404 10 C s 244 -2.819704 9 C py
Vector 346 Occ=0.000000D+00 E= 3.728338D+00
MO Center= 7.3D-01, 5.2D-01, 2.2D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 10.719851 9 C s 126 10.543373 5 C s
184 10.355551 7 C s 213 -10.374065 8 C s
271 -9.200589 10 C s 155 -9.027936 6 C s
273 -6.778712 10 C py 127 5.021472 5 C px
186 -4.536556 7 C py 214 4.511853 8 C px
Vector 347 Occ=0.000000D+00 E= 3.766502D+00
MO Center= 7.3D-01, 1.0D-01, 1.6D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.737963 9 C s 271 -5.871110 10 C s
213 -3.635258 8 C s 272 -3.237547 10 C px
39 3.119626 2 C s 329 -2.725761 12 O s
300 2.629567 11 C s 199 2.542977 7 C dxy
358 2.350142 13 O s 409 -2.292314 17 H s
Vector 348 Occ=0.000000D+00 E= 3.777511D+00
MO Center= -2.4D-01, 6.5D-01, 3.2D-03, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.000565 2 C s 188 3.402760 7 C s
155 -2.931357 6 C s 217 2.510759 8 C s
160 -2.386462 6 C px 126 2.258685 5 C s
43 2.224172 2 C s 14 -2.168568 1 C s
157 2.146936 6 C py 127 2.071062 5 C px
Vector 349 Occ=0.000000D+00 E= 3.804561D+00
MO Center= 9.3D-01, 4.1D-01, 2.7D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.326878 4 O s 217 3.127779 8 C s
429 3.078984 19 H s 227 -2.947879 8 C dxx
242 2.829854 9 C s 439 -2.628285 20 H s
213 -2.463488 8 C s 300 -2.417405 11 C s
358 2.331106 13 O s 419 -2.316747 18 H s
Vector 350 Occ=0.000000D+00 E= 3.810252D+00
MO Center= -8.4D-01, 3.8D-01, 3.7D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.773537 6 C s 213 4.309800 8 C s
126 -4.162543 5 C s 97 3.186977 4 O s
242 -3.131284 9 C s 184 -2.875549 7 C s
14 -2.798177 1 C s 286 2.549996 10 C dxy
199 -2.496466 7 C dxy 304 2.498983 11 C s
Vector 351 Occ=0.000000D+00 E= 3.823353D+00
MO Center= -1.2D+00, 3.1D-02, -3.2D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 3.187527 8 C s 271 2.865736 10 C s
329 2.726828 12 O s 97 -2.510183 4 O s
300 -2.492658 11 C s 272 2.328250 10 C px
242 -2.267025 9 C s 155 2.218740 6 C s
14 2.152200 1 C s 302 2.039195 11 C py
Vector 352 Occ=0.000000D+00 E= 3.828829D+00
MO Center= 4.9D-01, 5.7D-01, 2.2D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 6.062629 5 C px 273 -5.284444 10 C py
271 -5.202188 10 C s 213 -4.898762 8 C s
242 4.214272 9 C s 300 -3.973374 11 C s
184 3.929965 7 C s 101 3.705255 4 O s
97 2.825201 4 O s 217 2.817720 8 C s
Vector 353 Occ=0.000000D+00 E= 3.845915D+00
MO Center= -1.3D-01, 4.7D-01, 5.6D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 12.436600 9 C s 184 12.249095 7 C s
213 -12.059074 8 C s 271 -12.045025 10 C s
155 -11.104226 6 C s 126 9.162551 5 C s
214 5.699009 8 C px 244 5.142871 9 C py
217 -4.706645 8 C s 127 4.406060 5 C px
Vector 354 Occ=0.000000D+00 E= 3.856521D+00
MO Center= 5.8D-01, 1.7D-01, 1.8D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
429 -4.886612 19 H s 227 4.452241 8 C dxx
199 -4.215801 7 C dxy 122 3.928504 5 C s
257 3.836924 9 C dxy 143 3.565777 5 C dyy
419 3.498960 18 H s 39 -3.184893 2 C s
286 3.108387 10 C dxy 439 3.021708 20 H s
Vector 355 Occ=0.000000D+00 E= 3.913239D+00
MO Center= -2.1D+00, 6.6D-01, -1.7D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.571992 5 C s 271 -5.781099 10 C s
97 -4.256020 4 O s 272 3.666797 10 C px
184 3.015641 7 C s 213 -2.939814 8 C s
155 -2.796467 6 C s 128 -2.463719 5 C py
358 -2.337901 13 O s 188 2.212596 7 C s
Vector 356 Occ=0.000000D+00 E= 3.940052D+00
MO Center= 2.0D-01, -1.7D-01, 2.2D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 15.000903 10 C s 126 -13.604814 5 C s
155 8.730337 6 C s 213 8.675729 8 C s
184 -8.262307 7 C s 242 -7.789646 9 C s
273 6.735541 10 C py 127 -6.390781 5 C px
170 -4.489728 6 C dxy 199 -4.313050 7 C dxy
Vector 357 Occ=0.000000D+00 E= 3.947800D+00
MO Center= -4.0D-01, -4.1D-01, 2.5D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.756708 5 C s 155 -7.081280 6 C s
271 -6.670049 10 C s 184 5.024072 7 C s
257 -3.849398 9 C dxy 213 -3.551863 8 C s
227 -2.915171 8 C dxx 242 2.872960 9 C s
429 2.724109 19 H s 43 -2.630598 2 C s
Vector 358 Occ=0.000000D+00 E= 3.967377D+00
MO Center= 2.4D+00, 1.1D+00, 3.3D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 3.969520 10 C s 126 -3.281070 5 C s
155 2.265217 6 C s 242 -2.110387 9 C s
184 -1.832622 7 C s 213 1.810848 8 C s
257 1.286792 9 C dxy 199 -1.037912 7 C dxy
214 -1.042093 8 C px 157 -1.026699 6 C py
Vector 359 Occ=0.000000D+00 E= 3.978725D+00
MO Center= -2.2D+00, 3.4D-01, 1.0D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.291464 5 C s 271 -3.159929 10 C s
97 -2.245867 4 O s 242 1.981723 9 C s
14 1.901046 1 C s 243 -1.589457 9 C px
184 1.503819 7 C s 155 -1.468446 6 C s
213 -1.354584 8 C s 302 1.212573 11 C py
Vector 360 Occ=0.000000D+00 E= 4.004199D+00
MO Center= 2.1D+00, 1.0D+00, 3.5D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 1.548689 9 C s 271 -1.349772 10 C s
126 1.072711 5 C s 315 1.003907 11 C dxy
272 -0.963639 10 C px 155 -0.854349 6 C s
184 0.810859 7 C s 285 0.720953 10 C dxx
301 0.720642 11 C px 362 0.712726 13 O s
Vector 361 Occ=0.000000D+00 E= 4.007701D+00
MO Center= 7.3D-02, -1.2D+00, -3.8D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.334312 9 C s 272 -4.394573 10 C px
155 -3.244369 6 C s 213 -3.230371 8 C s
271 -3.006762 10 C s 184 2.968632 7 C s
301 2.599309 11 C px 243 -2.448416 9 C px
329 -2.339523 12 O s 128 2.277253 5 C py
Vector 362 Occ=0.000000D+00 E= 4.018126D+00
MO Center= 7.3D-01, 9.9D-01, 3.4D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 1.256670 9 C s 272 -1.181053 10 C px
43 0.969969 2 C s 273 0.953841 10 C py
128 0.934977 5 C py 243 -0.939136 9 C px
450 0.817038 21 H s 11 -0.798575 1 C px
126 -0.799964 5 C s 141 0.801991 5 C dxy
Vector 363 Occ=0.000000D+00 E= 4.030310D+00
MO Center= -1.6D+00, 7.1D-01, -1.4D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.730402 5 C s 271 -3.441333 10 C s
14 -2.969649 1 C s 273 -2.220365 10 C py
184 1.984406 7 C s 155 -1.815237 6 C s
128 -1.781278 5 C py 11 1.730957 1 C px
242 1.719297 9 C s 213 -1.698911 8 C s
Vector 364 Occ=0.000000D+00 E= 4.043890D+00
MO Center= 1.7D+00, 8.6D-01, 2.9D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.105184 1 C s 43 -1.501200 2 C s
217 1.406035 8 C s 242 -1.154823 9 C s
131 1.070111 5 C px 160 -1.046362 6 C px
184 -1.024149 7 C s 213 0.970969 8 C s
155 0.882883 6 C s 159 -0.821237 6 C s
Vector 365 Occ=0.000000D+00 E= 4.052512D+00
MO Center= 4.0D-01, 1.8D-01, 1.6D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 4.424472 11 C s 273 4.390247 10 C py
126 -3.956460 5 C s 14 -3.605834 1 C s
128 3.402578 5 C py 43 3.271983 2 C s
170 -3.256120 6 C dxy 141 3.221078 5 C dxy
127 -2.549854 5 C px 285 -2.560780 10 C dxx
Vector 366 Occ=0.000000D+00 E= 4.095842D+00
MO Center= 9.2D-01, 1.5D-01, 1.6D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 9.383652 10 C s 242 -6.995227 9 C s
126 -6.902655 5 C s 213 6.403923 8 C s
227 -5.543012 8 C dxx 429 5.336895 19 H s
257 -3.532786 9 C dxy 439 -3.325955 20 H s
209 -3.308984 8 C s 259 2.903359 9 C dyy
Vector 367 Occ=0.000000D+00 E= 4.118838D+00
MO Center= -8.2D-01, 9.1D-01, 2.9D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.258644 7 C s 271 -4.863321 10 C s
419 4.146748 18 H s 14 3.733530 1 C s
213 -3.582665 8 C s 242 3.423557 9 C s
201 -3.270842 7 C dyy 97 -3.220797 4 O s
199 -3.186423 7 C dxy 180 -3.161330 7 C s
Vector 368 Occ=0.000000D+00 E= 4.124922D+00
MO Center= -2.8D+00, 6.9D-01, -1.8D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.882176 5 C s 242 -2.131978 9 C s
272 2.121898 10 C px 450 -2.129764 21 H s
419 -2.112130 18 H s 199 2.062401 7 C dxy
128 -2.003078 5 C py 273 -1.961532 10 C py
184 -1.719030 7 C s 97 1.659507 4 O s
Vector 369 Occ=0.000000D+00 E= 4.138395D+00
MO Center= -1.5D+00, 7.8D-01, -1.4D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -9.230072 10 C s 126 8.747506 5 C s
184 7.025275 7 C s 155 -6.302925 6 C s
213 -6.149976 8 C s 242 4.964101 9 C s
14 -2.908102 1 C s 127 2.797491 5 C px
188 2.809082 7 C s 419 2.689056 18 H s
Vector 370 Occ=0.000000D+00 E= 4.150045D+00
MO Center= 1.4D+00, 3.9D-01, 2.3D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.861288 7 C s 126 5.030016 5 C s
213 -4.600367 8 C s 257 -4.055386 9 C dxy
439 -3.672125 20 H s 180 -3.248038 7 C s
141 3.203236 5 C dxy 419 3.146138 18 H s
271 -2.991903 10 C s 286 -3.002251 10 C dxy
Vector 371 Occ=0.000000D+00 E= 4.155306D+00
MO Center= -2.4D+00, 4.7D-01, 1.6D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.282632 4 O s 242 -3.734789 9 C s
184 -3.141698 7 C s 419 -2.392718 18 H s
155 2.375883 6 C s 199 2.330273 7 C dxy
271 2.287467 10 C s 213 2.152617 8 C s
170 2.031134 6 C dxy 201 1.962744 7 C dyy
Vector 372 Occ=0.000000D+00 E= 4.172321D+00
MO Center= 1.7D+00, 8.0D-01, 3.3D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 5.286979 9 C s 409 5.019652 17 H s
213 -4.913443 8 C s 155 4.474960 6 C s
439 4.179804 20 H s 170 3.340110 6 C dxy
259 -3.276200 9 C dyy 209 3.105188 8 C s
127 -2.978601 5 C px 172 -2.913592 6 C dyy
Vector 373 Occ=0.000000D+00 E= 4.195224D+00
MO Center= 5.8D-01, 3.0D-01, 2.8D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 9.229735 6 C s 184 -7.937902 7 C s
213 6.865524 8 C s 242 -4.418608 9 C s
300 4.104596 11 C s 288 3.575421 10 C dyy
286 3.159486 10 C dxy 214 -2.941282 8 C px
126 -2.919461 5 C s 128 -2.805617 5 C py
Vector 374 Occ=0.000000D+00 E= 4.230142D+00
MO Center= 8.9D-01, 6.5D-01, 3.2D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 10.280593 6 C s 242 -9.504075 9 C s
184 -9.006032 7 C s 213 8.610640 8 C s
126 -6.566587 5 C s 151 -4.835851 6 C s
271 4.590325 10 C s 238 4.458270 9 C s
180 4.181308 7 C s 169 -3.710299 6 C dxx
Vector 375 Occ=0.000000D+00 E= 4.260413D+00
MO Center= 7.7D-02, -2.3D-01, 2.2D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 4.640185 8 C s 184 -3.955614 7 C s
217 -3.457620 8 C s 170 -3.400905 6 C dxy
199 -3.237245 7 C dxy 68 -2.965956 3 O s
159 2.782384 6 C s 271 -2.635527 10 C s
450 2.369080 21 H s 230 -2.190069 8 C dyy
Vector 376 Occ=0.000000D+00 E= 4.269921D+00
MO Center= 1.7D+00, 9.4D-01, 3.3D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.223725 5 C s 244 2.979794 9 C py
213 -2.910765 8 C s 184 -2.462674 7 C s
257 -2.428579 9 C dxy 215 2.201415 8 C py
273 -2.160395 10 C py 156 2.030751 6 C px
155 -2.018354 6 C s 170 -1.930525 6 C dxy
Vector 377 Occ=0.000000D+00 E= 4.274557D+00
MO Center= -1.9D+00, 4.3D-02, 2.4D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 2.842825 10 C s 242 -2.410639 9 C s
39 2.018694 2 C s 409 1.948752 17 H s
10 -1.745826 1 C s 302 1.720152 11 C py
272 1.708757 10 C px 68 -1.699485 3 O s
329 1.672091 12 O s 217 -1.573907 8 C s
Vector 378 Occ=0.000000D+00 E= 4.301994D+00
MO Center= 1.3D+00, 3.5D-01, 2.7D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 4.291926 10 C s 156 3.991621 6 C px
126 -3.651755 5 C s 185 3.536939 7 C px
155 3.289730 6 C s 217 2.842120 8 C s
128 2.696869 5 C py 184 -2.708530 7 C s
122 2.631517 5 C s 329 -2.522639 12 O s
Vector 379 Occ=0.000000D+00 E= 4.339881D+00
MO Center= 1.5D+00, 6.2D-01, 3.0D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 4.878979 8 C py 126 4.261315 5 C s
185 -4.002226 7 C px 300 -3.948491 11 C s
243 3.924221 9 C px 140 3.900675 5 C dxx
159 3.657408 6 C s 288 -3.621253 10 C dyy
217 -3.481476 8 C s 304 -3.484998 11 C s
Vector 380 Occ=0.000000D+00 E= 4.404555D+00
MO Center= 6.6D-01, 4.0D-02, 3.4D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 5.757782 5 C py 156 4.997500 6 C px
215 -4.835584 8 C py 185 4.698591 7 C px
213 4.544610 8 C s 242 -4.132024 9 C s
244 -3.921838 9 C py 272 -3.926473 10 C px
273 3.808077 10 C py 243 -3.444774 9 C px
Vector 381 Occ=0.000000D+00 E= 4.411146D+00
MO Center= -2.9D-01, -5.0D-01, 3.5D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 4.621123 10 C px 128 -3.566305 5 C py
185 -3.326069 7 C px 243 3.179992 9 C px
215 3.130721 8 C py 156 -3.025030 6 C px
409 -2.505845 17 H s 180 -2.212963 7 C s
140 -2.026724 5 C dxx 419 2.017652 18 H s
Vector 382 Occ=0.000000D+00 E= 4.444782D+00
MO Center= 1.4D+00, 3.9D-01, 3.0D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.162928 5 C s 217 -5.999536 8 C s
128 -5.939241 5 C py 429 -5.965672 19 H s
272 5.564546 10 C px 227 5.409183 8 C dxx
439 4.470202 20 H s 159 4.388432 6 C s
257 3.782525 9 C dxy 243 3.426318 9 C px
Vector 383 Occ=0.000000D+00 E= 4.576778D+00
MO Center= 1.2D+00, -3.0D-01, 1.6D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
439 4.949755 20 H s 170 4.790613 6 C dxy
199 3.935434 7 C dxy 300 3.549130 11 C s
184 3.199131 7 C s 259 -2.991973 9 C dyy
419 -2.953220 18 H s 409 2.653828 17 H s
217 -2.636415 8 C s 242 -2.329599 9 C s
Vector 384 Occ=0.000000D+00 E= 4.628775D+00
MO Center= 1.4D+00, 4.9D-01, 3.0D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.817926 5 C s 271 -10.041166 10 C s
242 8.373261 9 C s 213 -7.655569 8 C s
143 -7.502050 5 C dyy 286 -7.188096 10 C dxy
155 -6.944133 6 C s 151 6.597150 6 C s
209 6.333725 8 C s 122 -6.112675 5 C s
Vector 385 Occ=0.000000D+00 E= 4.689906D+00
MO Center= -3.0D+00, 7.6D-01, -1.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.566101 1 C s 43 -4.719410 2 C s
39 2.062443 2 C s 6 1.866981 1 C s
44 1.717824 2 C px 36 1.623269 2 C px
10 -1.580284 1 C s 7 1.543415 1 C px
24 1.461362 1 C dxx 53 -1.433567 2 C dxx
Vector 386 Occ=0.000000D+00 E= 4.729766D+00
MO Center= 2.3D+00, 8.2D-01, 3.1D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -4.500021 10 C s 184 4.358378 7 C s
242 3.880214 9 C s 155 -2.902501 6 C s
286 -2.884756 10 C dxy 217 2.610193 8 C s
131 2.513875 5 C px 126 2.491652 5 C s
429 -2.425043 19 H s 300 -2.066734 11 C s
Vector 387 Occ=0.000000D+00 E= 4.787993D+00
MO Center= 1.2D+00, 7.2D-01, 3.6D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.445001 6 C s 242 -3.557540 9 C s
170 -3.215750 6 C dxy 409 -3.095741 17 H s
257 2.604532 9 C dxy 272 2.030735 10 C px
127 -1.949434 5 C px 439 1.950960 20 H s
126 1.762958 5 C s 160 -1.738859 6 C px
Vector 388 Occ=0.000000D+00 E= 4.997041D+00
MO Center= 1.4D+00, 1.6D-01, 2.4D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.219266 5 C s 101 -1.916816 4 O s
271 1.902746 10 C s 14 -1.874537 1 C s
122 -1.729079 5 C s 304 1.722598 11 C s
300 1.698593 11 C s 429 1.664214 19 H s
239 -1.650411 9 C px 277 1.644602 10 C py
Vector 389 Occ=0.000000D+00 E= 5.045932D+00
MO Center= -3.2D+00, 4.9D-01, -1.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 1.154768 5 C py 272 -0.961608 10 C px
8 -0.955410 1 C py 271 0.950420 10 C s
9 -0.862417 1 C pz 393 -0.857289 15 H py
389 -0.836829 15 H s 384 -0.751410 14 H pz
155 -0.731143 6 C s 390 0.682979 15 H s
Vector 390 Occ=0.000000D+00 E= 5.079182D+00
MO Center= -9.0D-01, -2.1D+00, 1.1D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
357 1.428712 13 O pz 353 -1.147728 13 O pz
361 -1.055413 13 O pz 217 1.020055 8 C s
126 -0.809051 5 C s 188 0.727279 7 C s
14 -0.712145 1 C s 304 -0.658619 11 C s
365 0.640383 13 O pz 273 0.599724 10 C py
Vector 391 Occ=0.000000D+00 E= 5.107645D+00
MO Center= -3.7D-01, 5.4D-01, -1.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.749557 2 C s 14 -1.567234 1 C s
286 -1.270132 10 C dxy 124 1.055247 5 C py
126 1.053244 5 C s 182 1.023937 7 C py
184 0.974457 7 C s 180 -0.914615 7 C s
228 -0.893556 8 C dxy 268 -0.888660 10 C px
Vector 392 Occ=0.000000D+00 E= 5.117673D+00
MO Center= -1.2D+00, 1.0D+00, -3.5D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.942167 1 C s 43 -1.943432 2 C s
126 -1.467192 5 C s 188 -1.272746 7 C s
131 -1.254015 5 C px 160 1.050302 6 C px
124 0.998218 5 C py 44 0.988443 2 C px
39 0.974788 2 C s 153 0.866014 6 C py
Vector 393 Occ=0.000000D+00 E= 5.121563D+00
MO Center= 2.6D-01, -1.6D+00, -3.4D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.521266 5 C s 217 1.522641 8 C s
304 -1.430174 11 C s 188 1.368357 7 C s
248 -1.260863 9 C py 14 1.223061 1 C s
160 -1.218894 6 C px 328 -1.196011 12 O pz
131 1.163556 5 C px 324 0.961341 12 O pz
Vector 394 Occ=0.000000D+00 E= 5.132339D+00
MO Center= 1.8D+00, 3.6D-01, 2.0D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 1.909218 6 C px 300 1.606895 11 C s
248 1.593774 9 C py 217 -1.584808 8 C s
188 -1.559046 7 C s 151 -1.476847 6 C s
155 1.401136 6 C s 180 1.357944 7 C s
304 1.341208 11 C s 126 -1.330727 5 C s
Vector 395 Occ=0.000000D+00 E= 5.143497D+00
MO Center= -1.0D+00, 1.2D+00, -5.8D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.039513 4 O s 127 0.992612 5 C px
209 -0.907184 8 C s 156 -0.902647 6 C px
155 -0.882400 6 C s 184 0.885618 7 C s
66 0.874841 3 O py 67 0.875178 3 O pz
101 0.852287 4 O s 141 -0.825902 5 C dxy
Vector 396 Occ=0.000000D+00 E= 5.242267D+00
MO Center= 1.3D+00, 7.9D-01, 3.6D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 4.673397 8 C dxx 201 -3.990590 7 C dyy
257 3.687327 9 C dxy 429 -3.533797 19 H s
419 3.477662 18 H s 273 3.247794 10 C py
180 -2.799092 7 C s 209 2.775612 8 C s
170 -2.675491 6 C dxy 199 -2.491840 7 C dxy
Vector 397 Occ=0.000000D+00 E= 5.256307D+00
MO Center= 6.0D-01, 6.3D-01, 3.4D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 3.988907 5 C py 272 -3.884532 10 C px
199 3.382740 7 C dxy 155 -3.169364 6 C s
227 -3.152914 8 C dxx 170 2.627623 6 C dxy
429 2.609825 19 H s 101 2.494402 4 O s
259 2.297637 9 C dyy 188 2.268211 7 C s
Vector 398 Occ=0.000000D+00 E= 5.339794D+00
MO Center= -4.1D-01, 8.3D-01, -4.4D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.426171 1 C s 217 3.083406 8 C s
43 -2.760957 2 C s 101 2.757594 4 O s
40 -2.372828 2 C px 159 -2.264385 6 C s
44 1.964729 2 C px 39 -1.938323 2 C s
141 1.815929 5 C dxy 228 1.667372 8 C dxy
Vector 399 Occ=0.000000D+00 E= 5.370754D+00
MO Center= -2.2D-01, 5.0D-01, -2.9D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 -3.413673 5 C py 14 3.386506 1 C s
43 -2.792090 2 C s 272 2.745049 10 C px
155 2.168685 6 C s 44 1.865382 2 C px
141 -1.769647 5 C dxy 157 -1.717998 6 C py
271 -1.709596 10 C s 228 -1.679050 8 C dxy
Vector 400 Occ=0.000000D+00 E= 5.431748D+00
MO Center= 8.3D-01, -1.7D+00, -1.8D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 3.611474 10 C dxy 273 -2.838083 10 C py
141 -2.688657 5 C dxy 124 -2.144186 5 C py
302 -1.881885 11 C py 358 -1.781398 13 O s
288 -1.670725 10 C dyy 127 1.550915 5 C px
301 -1.534670 11 C px 128 -1.482075 5 C py
Vector 401 Occ=0.000000D+00 E= 5.641274D+00
MO Center= -1.3D+00, 5.3D-01, 1.7D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
273 3.402349 10 C py 271 3.043261 10 C s
217 2.564469 8 C s 140 -2.491873 5 C dxx
127 -2.386893 5 C px 170 -2.372654 6 C dxy
300 2.279732 11 C s 128 2.253318 5 C py
39 2.220792 2 C s 43 -1.938689 2 C s
Vector 402 Occ=0.000000D+00 E= 5.774540D+00
MO Center= -6.5D-01, -2.0D+00, 1.3D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 3.564459 10 C s 126 -2.991720 5 C s
272 -2.349735 10 C px 285 -2.291701 10 C dxx
300 -1.903541 11 C s 362 1.844669 13 O s
329 -1.740549 12 O s 128 1.720117 5 C py
302 -1.665576 11 C py 143 1.638082 5 C dyy
Vector 403 Occ=0.000000D+00 E= 5.953744D+00
MO Center= -9.8D-01, 3.9D-01, 2.7D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.670122 6 C s 271 4.482783 10 C s
127 -4.182430 5 C px 242 -3.765188 9 C s
184 -3.068170 7 C s 126 -2.934113 5 C s
272 2.873070 10 C px 273 2.377809 10 C py
170 -2.241674 6 C dxy 213 2.061410 8 C s
Vector 404 Occ=0.000000D+00 E= 6.133397D+00
MO Center= -3.0D-01, -2.1D+00, 1.6D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 3.464272 10 C dxy 155 2.615899 6 C s
242 -2.032649 9 C s 257 1.938394 9 C dxy
143 1.876650 5 C dyy 298 -1.742701 11 C py
128 -1.643799 5 C py 126 -1.582928 5 C s
184 -1.575376 7 C s 272 1.500427 10 C px
Vector 405 Occ=0.000000D+00 E= 6.327772D+00
MO Center= -1.6D+00, 1.5D+00, -8.5D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 2.324818 2 C s 155 -2.317523 6 C s
39 -1.982701 2 C s 38 -1.955004 2 C pz
37 1.887337 2 C py 67 -1.560347 3 O pz
66 1.548612 3 O py 126 1.480997 5 C s
184 1.416505 7 C s 57 -1.395178 2 C dyz
Vector 406 Occ=0.000000D+00 E= 6.470025D+00
MO Center= 4.7D-01, -2.6D+00, -2.4D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 2.711922 9 C s 315 2.489908 11 C dxy
297 -2.186273 11 C px 285 1.922971 10 C dxx
298 1.846457 11 C py 317 -1.829524 11 C dyy
238 -1.604059 9 C s 296 -1.604205 11 C s
327 1.574689 12 O py 213 -1.486561 8 C s
Vector 407 Occ=0.000000D+00 E= 6.823555D+00
MO Center= 6.1D-01, -2.7D+00, -3.6D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 -1.281911 12 O dxz 126 1.249084 5 C s
341 -1.008064 12 O dyz 368 -0.778410 13 O dxz
272 0.723288 10 C px 273 -0.705141 10 C py
345 0.641182 12 O dxz 155 -0.555740 6 C s
347 0.512442 12 O dyz 301 -0.435129 11 C px
Vector 408 Occ=0.000000D+00 E= 6.836920D+00
MO Center= -1.5D+00, 1.6D+00, -1.0D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 -1.337502 6 C px 77 1.303345 3 O dxy
78 1.136078 3 O dxz 97 1.053461 4 O s
128 -0.950744 5 C py 184 0.795086 7 C s
83 -0.692973 3 O dxy 185 -0.661399 7 C px
143 -0.637045 5 C dyy 84 -0.608522 3 O dxz
Vector 409 Occ=0.000000D+00 E= 6.901700D+00
MO Center= -1.5D+00, 1.7D+00, -1.1D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 1.412852 5 C px 101 1.285842 4 O s
97 1.188247 4 O s 155 -1.091637 6 C s
273 -1.044493 10 C py 39 -1.003005 2 C s
80 0.915827 3 O dyz 184 0.897467 7 C s
271 -0.897268 10 C s 76 -0.834454 3 O dxx
Vector 410 Occ=0.000000D+00 E= 6.914947D+00
MO Center= -5.5D-01, -2.3D+00, 9.5D-03, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
370 1.536695 13 O dyz 217 1.261736 8 C s
272 -1.213681 10 C px 97 1.150409 4 O s
128 1.132493 5 C py 155 -1.127856 6 C s
242 0.965496 9 C s 376 -0.938249 13 O dyz
160 -0.758455 6 C px 159 -0.676492 6 C s
Vector 411 Occ=0.000000D+00 E= 6.947922D+00
MO Center= 8.8D-01, -2.7D+00, -4.6D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.526516 5 C s 301 -1.285974 11 C px
273 -1.243375 10 C py 358 -1.209062 13 O s
338 1.101791 12 O dxy 315 1.060141 11 C dxy
127 1.012015 5 C px 329 0.996906 12 O s
362 -0.946160 13 O s 271 -0.840223 10 C s
Vector 412 Occ=0.000000D+00 E= 7.019060D+00
MO Center= -1.3D+00, 6.2D-01, -4.6D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 1.781619 5 C py 155 -1.486013 6 C s
272 -1.390370 10 C px 271 1.320281 10 C s
141 -1.013407 5 C dxy 242 0.930820 9 C s
170 -0.835365 6 C dxy 107 0.809074 4 O dxz
273 0.774232 10 C py 79 0.651955 3 O dyy
Vector 413 Occ=0.000000D+00 E= 7.027187D+00
MO Center= -6.6D-01, -1.7D+00, -1.1D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 1.347213 13 O dxz 155 1.115373 6 C s
374 -0.958651 13 O dxz 170 0.831594 6 C dxy
271 -0.804595 10 C s 128 -0.759245 5 C py
43 0.656603 2 C s 286 -0.618252 10 C dxy
339 -0.609005 12 O dxz 316 -0.550537 11 C dxz
Vector 414 Occ=0.000000D+00 E= 7.070933D+00
MO Center= -1.2D+00, 4.9D-01, 6.9D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.792002 4 O s 217 1.491193 8 C s
109 1.318964 4 O dyz 155 -1.308472 6 C s
122 -1.145237 5 C s 126 1.120202 5 C s
115 -0.997414 4 O dyz 140 -1.000289 5 C dxx
160 -0.856500 6 C px 159 -0.850831 6 C s
Vector 415 Occ=0.000000D+00 E= 7.122391D+00
MO Center= -4.8D-02, -1.6D+00, -2.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 1.060302 11 C dxy 341 -0.877563 12 O dyz
126 0.858027 5 C s 286 0.775863 10 C dxy
347 0.704959 12 O dyz 339 0.667102 12 O dxz
170 -0.639577 6 C dxy 43 -0.609232 2 C s
128 -0.563637 5 C py 345 -0.537033 12 O dxz
Vector 416 Occ=0.000000D+00 E= 7.132235D+00
MO Center= -5.9D-01, -6.6D-01, -2.5D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 1.213529 10 C dxy 170 -1.053171 6 C dxy
257 0.864022 9 C dxy 341 0.814418 12 O dyz
143 0.760246 5 C dyy 199 -0.686437 7 C dxy
107 0.654874 4 O dxz 409 -0.632779 17 H s
347 -0.610713 12 O dyz 140 -0.581814 5 C dxx
Vector 417 Occ=0.000000D+00 E= 7.197702D+00
MO Center= -1.1D+00, 6.2D-02, 1.3D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 -1.255720 5 C dxy 286 -1.232143 10 C dxy
107 1.144819 4 O dxz 106 1.010656 4 O dxy
113 -0.985946 4 O dxz 257 -0.944047 9 C dxy
97 -0.928273 4 O s 112 -0.895026 4 O dxy
315 -0.819274 11 C dxy 155 -0.802020 6 C s
Vector 418 Occ=0.000000D+00 E= 7.281090D+00
MO Center= -4.1D-01, -2.0D+00, -1.0D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 4.617545 13 O s 329 -3.028418 12 O s
301 3.000575 11 C px 272 -2.155916 10 C px
126 -2.116487 5 C s 333 -1.559875 12 O s
68 1.526247 3 O s 302 -1.487187 11 C py
362 1.417768 13 O s 242 1.399477 9 C s
Vector 419 Occ=0.000000D+00 E= 7.295878D+00
MO Center= -1.4D+00, 1.0D+00, -7.7D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.438558 3 O s 39 2.019487 2 C s
42 1.959973 2 C pz 101 -1.929894 4 O s
41 -1.873056 2 C py 56 -1.455280 2 C dyy
58 -1.353404 2 C dzz 300 1.307062 11 C s
69 -1.239136 3 O px 71 1.197394 3 O pz
Vector 420 Occ=0.000000D+00 E= 7.330464D+00
MO Center= 1.4D-01, -1.6D+00, -4.8D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.618056 3 O s 329 2.363832 12 O s
317 -2.190269 11 C dyy 286 1.966108 10 C dxy
97 1.776809 4 O s 242 1.639256 9 C s
271 -1.404517 10 C s 155 -1.304732 6 C s
330 -1.277849 12 O px 257 1.231527 9 C dxy
Vector 421 Occ=0.000000D+00 E= 7.367350D+00
MO Center= -7.4D-01, -8.3D-02, -5.7D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.041463 3 O s 97 2.760806 4 O s
53 -1.929865 2 C dxx 10 -1.686058 1 C s
358 1.633795 13 O s 39 1.319698 2 C s
35 -1.307489 2 C s 86 -1.151725 3 O dyz
71 1.132634 3 O pz 70 -1.110784 3 O py
Vector 422 Occ=0.000000D+00 E= 7.391513D+00
MO Center= -9.1D-02, -2.0D+00, -2.2D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 4.418738 13 O s 329 3.873732 12 O s
314 -2.555697 11 C dxx 126 2.414706 5 C s
68 -2.024091 3 O s 242 2.005260 9 C s
296 -1.921330 11 C s 317 -1.775318 11 C dyy
331 1.733765 12 O py 273 -1.686048 10 C py
Vector 423 Occ=0.000000D+00 E= 7.468904D+00
MO Center= -1.0D+00, -5.5D-01, 1.6D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.072900 5 C s 14 -2.007365 1 C s
97 1.938929 4 O s 271 -1.872455 10 C s
155 -1.724733 6 C s 329 1.698544 12 O s
43 1.645485 2 C s 213 -1.569621 8 C s
304 1.521922 11 C s 314 -1.361972 11 C dxx
Vector 424 Occ=0.000000D+00 E= 7.494760D+00
MO Center= -9.4D-01, -9.3D-01, 1.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 2.119005 12 O s 217 2.012786 8 C s
300 1.815552 11 C s 159 -1.788171 6 C s
141 1.769291 5 C dxy 43 -1.736907 2 C s
14 1.599264 1 C s 126 1.594344 5 C s
314 -1.440507 11 C dxx 304 1.423783 11 C s
Vector 425 Occ=0.000000D+00 E= 7.581806D+00
MO Center= -1.0D+00, -5.8D-01, 2.6D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.956531 4 O s 155 -2.547450 6 C s
127 2.470404 5 C px 98 2.329462 4 O px
122 -1.985247 5 C s 242 1.593240 9 C s
271 -1.558595 10 C s 272 -1.429888 10 C px
140 -1.290481 5 C dxx 143 -1.255171 5 C dyy
Vector 426 Occ=0.000000D+00 E= 7.652148D+00
MO Center= -9.0D-01, -1.2D+00, 2.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
273 -2.387789 10 C py 97 2.249317 4 O s
127 2.070812 5 C px 358 2.016218 13 O s
98 1.870275 4 O px 449 -1.876592 21 H s
126 1.748682 5 C s 140 -1.718015 5 C dxx
122 -1.594759 5 C s 373 -1.433028 13 O dxy
Vector 427 Occ=0.000000D+00 E= 8.613482D+00
MO Center= 1.8D+00, 7.1D-01, 3.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 3.547994 8 C s 126 3.452610 5 C s
180 3.326930 7 C s 238 3.066179 9 C s
151 3.039181 6 C s 14 2.794764 1 C s
184 2.592324 7 C s 43 -2.477735 2 C s
267 2.475541 10 C s 242 2.092933 9 C s
Vector 428 Occ=0.000000D+00 E= 8.742741D+00
MO Center= 1.5D+00, 4.5D-01, 2.9D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 -3.755295 9 C s 151 3.697686 6 C s
267 -3.585798 10 C s 180 3.035048 7 C s
271 -2.689759 10 C s 184 2.627290 7 C s
155 2.461199 6 C s 242 -2.265207 9 C s
284 1.683979 10 C dzz 255 1.656958 9 C dzz
Vector 429 Occ=0.000000D+00 E= 8.752133D+00
MO Center= 1.2D+00, 5.1D-01, 3.1D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.104693 5 C s 122 3.653138 5 C s
209 -3.525371 8 C s 213 -3.090503 8 C s
267 2.986600 10 C s 151 2.459719 6 C s
140 -2.433228 5 C dxx 134 -2.036990 5 C dxx
139 -2.044468 5 C dzz 137 -2.007937 5 C dyy
Vector 430 Occ=0.000000D+00 E= 8.823858D+00
MO Center= -3.1D+00, 8.4D-01, -2.1D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.128910 1 C s 6 5.981113 1 C s
39 4.123462 2 C s 14 3.517428 1 C s
43 -3.333526 2 C s 18 -2.829582 1 C dxx
21 -2.827865 1 C dyy 23 -2.826153 1 C dzz
35 2.687719 2 C s 27 -2.190079 1 C dyy
Vector 431 Occ=0.000000D+00 E= 8.898249D+00
MO Center= -1.4D+00, 1.1D-01, -2.8D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.102868 2 C s 10 -4.800587 1 C s
300 -4.022341 11 C s 35 3.985681 2 C s
296 -3.169810 11 C s 50 -2.296408 2 C dyy
52 -2.299137 2 C dzz 56 -2.291635 2 C dyy
58 -2.298011 2 C dzz 47 -2.241371 2 C dxx
Vector 432 Occ=0.000000D+00 E= 8.905580D+00
MO Center= -4.1D-01, -9.6D-01, -1.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 6.768980 11 C s 39 5.565283 2 C s
296 4.547385 11 C s 10 -3.360023 1 C s
304 2.671687 11 C s 35 2.543800 2 C s
308 -2.466242 11 C dxx 311 -2.468947 11 C dyy
313 -2.458185 11 C dzz 314 -2.449272 11 C dxx
Vector 433 Occ=0.000000D+00 E= 8.977203D+00
MO Center= 1.5D+00, 6.9D-01, 3.4D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.816784 7 C s 271 5.360931 10 C s
155 -4.570862 6 C s 242 -4.179750 9 C s
188 -3.529620 7 C s 304 3.467556 11 C s
180 3.340367 7 C s 151 -2.709158 6 C s
267 2.680343 10 C s 300 -2.612907 11 C s
Vector 434 Occ=0.000000D+00 E= 8.994676D+00
MO Center= 1.6D+00, 4.9D-01, 2.9D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.122904 5 C s 213 5.626576 8 C s
155 -4.429160 6 C s 217 -4.337250 8 C s
159 3.654942 6 C s 242 -3.368878 9 C s
209 3.268039 8 C s 271 -2.659168 10 C s
122 2.526687 5 C s 140 -2.362740 5 C dxx
Vector 435 Occ=0.000000D+00 E= 9.105403D+00
MO Center= 1.5D+00, 3.7D-01, 2.8D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.136911 5 C s 271 -8.148754 10 C s
242 7.002149 9 C s 155 -6.589847 6 C s
213 -6.262003 8 C s 184 6.009913 7 C s
300 2.929353 11 C s 238 2.346146 9 C s
209 -2.153535 8 C s 217 2.089373 8 C s
Vector 436 Occ=0.000000D+00 E= 1.773402D+01
MO Center= -1.2D-01, -2.4D+00, -1.6D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
354 5.823704 13 O s 325 4.992138 12 O s
358 4.321399 13 O s 329 3.924825 12 O s
217 2.910557 8 C s 366 -2.472836 13 O dxx
369 -2.475262 13 O dyy 371 -2.484521 13 O dzz
337 -2.112131 12 O dxx 340 -2.117084 12 O dyy
Vector 437 Occ=0.000000D+00 E= 1.785579D+01
MO Center= -1.5D+00, 1.6D+00, -1.0D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 7.185261 3 O s 68 6.778362 3 O s
76 -3.143164 3 O dxx 79 -3.148092 3 O dyy
81 -3.148437 3 O dzz 217 -2.733549 8 C s
82 -2.694221 3 O dxx 85 -2.647899 3 O dyy
87 -2.645077 3 O dzz 72 -2.423842 3 O s
Vector 438 Occ=0.000000D+00 E= 1.798305D+01
MO Center= 9.6D-02, -2.3D+00, -2.0D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 6.091948 12 O s 325 5.407421 12 O s
358 -4.887681 13 O s 354 -4.358897 13 O s
126 2.874768 5 C s 337 -2.417714 12 O dxx
340 -2.426092 12 O dyy 342 -2.422602 12 O dzz
97 2.402159 4 O s 93 2.215726 4 O s
Vector 439 Occ=0.000000D+00 E= 1.801773D+01
MO Center= -1.1D+00, 6.5D-02, 3.2D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.550862 4 O s 93 6.742652 4 O s
108 -3.080651 4 O dyy 105 -3.058017 4 O dxx
110 -3.072107 4 O dzz 111 -2.885311 4 O dxx
116 -2.795098 4 O dzz 114 -2.779630 4 O dyy
127 2.375465 5 C px 68 -2.341237 3 O s
Vector 440 Occ=0.000000D+00 E= 3.482788D+01
MO Center= 1.8D+00, 6.3D-01, 3.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.069366 5 C s 242 3.275008 9 C s
14 3.238507 1 C s 209 3.228583 8 C s
184 3.163122 7 C s 151 2.861564 6 C s
238 2.711662 9 C s 180 2.692012 7 C s
43 -2.547052 2 C s 205 -2.155149 8 C s
Vector 441 Occ=0.000000D+00 E= 3.535147D+01
MO Center= -3.1D+00, 8.1D-01, -1.6D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.639171 1 C s 6 5.630875 1 C s
14 4.425118 1 C s 43 -4.206359 2 C s
2 -4.152282 1 C s 39 3.957987 2 C s
18 -2.541805 1 C dxx 21 -2.530564 1 C dyy
23 -2.529022 1 C dzz 24 -2.485263 1 C dxx
Vector 442 Occ=0.000000D+00 E= 3.582747D+01
MO Center= 1.5D+00, 8.5D-02, 2.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 7.047370 11 C s 184 -5.762625 7 C s
242 4.303459 9 C s 271 -4.256947 10 C s
180 -3.979126 7 C s 176 3.105200 7 C s
296 2.829756 11 C s 292 -2.717627 11 C s
43 2.692692 2 C s 14 -2.545987 1 C s
Vector 443 Occ=0.000000D+00 E= 3.588772D+01
MO Center= -2.0D+00, 1.0D+00, -3.1D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.621683 2 C s 10 -5.917818 1 C s
35 4.236474 2 C s 31 -4.175753 2 C s
53 -3.371542 2 C dxx 56 -3.308179 2 C dyy
58 -3.246015 2 C dzz 50 -2.566445 2 C dyy
52 -2.570195 2 C dzz 47 -2.532842 2 C dxx
Vector 444 Occ=0.000000D+00 E= 3.596683D+01
MO Center= 1.7D+00, 9.7D-01, 3.8D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.153345 6 C s 213 -5.360258 8 C s
217 4.759259 8 C s 242 4.533734 9 C s
151 3.608556 6 C s 209 -3.250937 8 C s
147 -3.134427 6 C s 160 -2.794828 6 C px
172 -2.724352 6 C dyy 205 2.677450 8 C s
Vector 445 Occ=0.000000D+00 E= 3.614795D+01
MO Center= 1.3D+00, -4.7D-01, 1.1D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.758670 8 C s 304 -5.352417 11 C s
188 4.831986 7 C s 184 -4.102725 7 C s
267 -3.978566 10 C s 271 -3.917245 10 C s
300 -3.683061 11 C s 296 -3.533900 11 C s
209 3.168568 8 C s 159 3.029900 6 C s
Vector 446 Occ=0.000000D+00 E= 3.630624D+01
MO Center= 1.2D+00, -4.9D-01, 1.2D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 5.014192 10 C s 300 -4.676420 11 C s
238 4.514025 9 C s 126 -4.155294 5 C s
151 -3.413838 6 C s 234 -2.796173 9 C s
285 -2.381735 10 C dxx 127 -2.298139 5 C px
292 2.295359 11 C s 217 2.256723 8 C s
Vector 447 Occ=0.000000D+00 E= 3.639544D+01
MO Center= 7.2D-01, 2.6D-01, 2.6D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.890184 5 C s 122 3.715771 5 C s
242 -3.267509 9 C s 267 3.186454 10 C s
118 -3.089916 5 C s 180 -3.101251 7 C s
140 -3.001433 5 C dxx 217 -2.793350 8 C s
184 -2.603306 7 C s 300 -2.583599 11 C s
Vector 448 Occ=0.000000D+00 E= 3.686530D+01
MO Center= 9.4D-01, 4.0D-01, 3.0D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.998065 5 C s 271 -5.747882 10 C s
155 -4.443990 6 C s 122 4.084389 5 C s
242 3.936197 9 C s 300 3.636002 11 C s
118 -3.063209 5 C s 151 -2.977925 6 C s
209 -2.980823 8 C s 238 2.964950 9 C s
Vector 449 Occ=0.000000D+00 E= 6.723144D+01
MO Center= 1.3D-01, -2.4D+00, -2.9D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 4.693638 12 O s 325 3.921192 12 O s
354 3.373695 13 O s 358 3.268014 13 O s
321 -3.194083 12 O s 217 2.869515 8 C s
350 -2.694660 13 O s 159 -2.090651 6 C s
320 1.999171 12 O s 343 -1.829804 12 O dxx
Vector 450 Occ=0.000000D+00 E= 6.768164D+01
MO Center= -1.5D+00, 1.5D+00, -1.1D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.227205 3 O s 64 4.980094 3 O s
60 -4.199864 3 O s 217 -2.693634 8 C s
59 2.612312 3 O s 82 -2.518365 3 O dxx
85 -2.482149 3 O dyy 87 -2.482034 3 O dzz
72 -2.457400 3 O s 76 -2.286901 3 O dxx
Vector 451 Occ=0.000000D+00 E= 6.811229D+01
MO Center= -4.8D-02, -2.6D+00, -1.4D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 -6.057719 13 O s 329 5.913376 12 O s
354 -3.814016 13 O s 325 3.328914 12 O s
350 3.286600 13 O s 321 -2.912130 12 O s
126 2.722407 5 C s 272 2.314099 10 C px
377 2.065056 13 O dzz 349 -2.033189 13 O s
Vector 452 Occ=0.000000D+00 E= 6.898115D+01
MO Center= -1.2D+00, 3.4D-01, 4.7D-01, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.802247 4 O s 93 5.084130 4 O s
89 -4.476697 4 O s 127 3.170184 5 C px
217 -3.148937 8 C s 111 -3.052271 4 O dxx
116 -2.950639 4 O dzz 114 -2.921739 4 O dyy
88 2.742734 4 O s 108 -2.496310 4 O dyy
center of mass
--------------
x = 0.03201149 y = -0.04915880 z = -0.00640798
moments of inertia (a.u.)
------------------
1823.899462749729 272.316943209019 -217.868337745384
272.316943209019 2323.544247970624 -34.899496057605
-217.868337745384 -34.899496057605 3831.931538857689
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -47.000000 -47.000000 94.000000
1 1 0 0 -0.659823 -0.275262 -0.275262 -0.109299
1 0 1 0 1.577762 0.565464 0.565464 0.446835
1 0 0 1 0.846550 -0.075047 -0.075047 0.996645
2 2 0 0 -42.581808 -630.605862 -630.605862 1218.629916
2 1 1 0 3.142375 69.415609 69.415609 -135.688842
2 1 0 1 -0.357964 -57.434096 -57.434096 114.510228
2 0 2 0 -65.529505 -468.800476 -468.800476 872.071446
2 0 1 1 1.805060 -10.852607 -10.852607 23.510273
2 0 0 2 -58.078471 -71.001558 -71.001558 83.924646
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 21
No. of electrons : 94
Alpha electrons : 47
Beta electrons : 47
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: 457
number of shells: 191
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-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.
--- ---------- --------- --------- ---------
C 0.70 49 20.0 434
O 0.60 49 18.0 434
H 0.35 45 21.0 434
Grid pruning is: on
Number of quadrature shells: 997
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=pbe0 formula=C9H8O4 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -6.547362 1.437505 -0.280797 -0.000002 -0.000095 0.000012
2 C -3.834673 2.064223 -0.739449 -0.000019 -0.000016 -0.000035
3 O -3.016700 3.532145 -2.233612 0.000010 0.000010 0.000032
4 O -2.319738 0.651467 0.850470 0.000038 0.000029 0.000014
5 C 0.298008 0.878825 0.665461 -0.000054 0.000018 -0.000070
6 C 1.420745 3.206210 1.062034 -0.000005 -0.000025 0.000024
7 C 4.027202 3.407007 0.982249 0.000015 -0.000011 0.000008
8 C 5.500079 1.287356 0.510047 0.000007 0.000032 -0.000012
9 C 4.352807 -1.025934 0.128612 -0.000055 -0.000032 -0.000007
10 C 1.731504 -1.284552 0.205150 0.000046 -0.000008 0.000020
11 C 0.721265 -3.904686 -0.206629 -0.000025 0.000000 0.000026
12 O 2.053960 -5.603065 -0.895525 0.000008 -0.000004 -0.000014
13 O -1.732932 -4.305475 0.260467 0.000015 0.000003 -0.000021
14 H -6.989336 1.583972 1.725575 0.000005 0.000053 -0.000007
15 H -6.914731 -0.507860 -0.862095 0.000005 0.000017 -0.000027
16 H -7.728869 2.711039 -1.372201 -0.000004 0.000014 0.000011
17 H 0.251550 4.843615 1.411097 0.000002 0.000005 0.000011
18 H 4.905164 5.229275 1.289451 -0.000001 0.000004 0.000003
19 H 7.538303 1.441073 0.446284 0.000002 -0.000008 0.000010
20 H 5.445933 -2.713599 -0.241191 0.000018 0.000012 0.000006
21 H -2.511481 -2.736964 0.785249 -0.000008 0.000002 0.000018
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.07 | 103.56 |
----------------------------------------
| WALL | 0.07 | 104.04 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 12 -648.17880930 -3.2D-07 0.00003 0.00001 0.00154 0.00423 8130.9
ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.49316 -0.00000
2 Stretch 1 14 1.08994 -0.00000
3 Stretch 1 15 1.09186 -0.00001
4 Stretch 1 16 1.08565 0.00000
5 Stretch 2 3 1.18993 -0.00001
6 Stretch 2 4 1.38183 -0.00000
7 Stretch 4 5 1.39391 -0.00003
8 Stretch 5 6 1.38342 -0.00000
9 Stretch 5 10 1.39476 0.00001
10 Stretch 6 7 1.38401 0.00001
11 Stretch 6 17 1.08061 0.00000
12 Stretch 7 8 1.38855 -0.00001
13 Stretch 7 18 1.08266 0.00000
14 Stretch 8 9 1.38125 0.00002
15 Stretch 8 19 1.08217 0.00000
16 Stretch 9 10 1.39446 -0.00002
17 Stretch 9 20 1.08189 -0.00000
18 Stretch 10 11 1.50190 -0.00000
19 Stretch 11 12 1.19916 0.00001
20 Stretch 11 13 1.33892 -0.00001
21 Stretch 13 21 0.96736 0.00001
22 Bend 1 2 3 127.06456 0.00001
23 Bend 1 2 4 109.79218 0.00000
24 Bend 2 1 14 110.41635 -0.00001
25 Bend 2 1 15 109.55958 0.00000
26 Bend 2 1 16 109.22684 -0.00000
27 Bend 2 4 5 119.14929 0.00000
28 Bend 3 2 4 123.14223 -0.00001
29 Bend 4 5 6 119.53664 0.00001
30 Bend 4 5 10 118.81064 -0.00001
31 Bend 5 6 7 119.45334 0.00000
32 Bend 5 6 17 119.59614 0.00000
33 Bend 5 10 9 117.74489 0.00000
34 Bend 5 10 11 126.12042 -0.00001
35 Bend 6 5 10 121.57635 -0.00000
36 Bend 6 7 8 120.18984 -0.00000
37 Bend 6 7 18 119.43656 -0.00000
38 Bend 7 6 17 120.94774 -0.00000
39 Bend 7 8 9 119.70260 -0.00000
40 Bend 7 8 19 120.28781 0.00000
41 Bend 8 7 18 120.37358 0.00000
42 Bend 8 9 10 121.32981 0.00000
43 Bend 8 9 20 121.53416 -0.00001
44 Bend 9 8 19 120.00929 -0.00000
45 Bend 9 10 11 116.13357 0.00001
46 Bend 10 9 20 117.13603 0.00001
47 Bend 10 11 12 121.78081 -0.00000
48 Bend 10 11 13 117.69105 0.00000
49 Bend 11 13 21 109.27979 0.00001
50 Bend 12 11 13 120.52021 0.00000
51 Bend 14 1 15 107.65448 0.00002
52 Bend 14 1 16 110.51723 -0.00001
53 Bend 15 1 16 109.44218 0.00000
54 Torsion 1 2 4 5 177.63442 -0.00001
55 Torsion 2 4 5 6 59.97122 0.00000
56 Torsion 2 4 5 10 -123.15570 -0.00000
57 Torsion 3 2 1 14 -128.80621 0.00002
58 Torsion 3 2 1 15 112.79094 -0.00000
59 Torsion 3 2 1 16 -7.07800 -0.00000
60 Torsion 3 2 4 5 -2.01974 -0.00001
61 Torsion 4 2 1 14 51.55668 0.00001
62 Torsion 4 2 1 15 -66.84616 -0.00001
63 Torsion 4 2 1 16 173.28490 -0.00001
64 Torsion 4 5 6 7 177.30557 -0.00000
65 Torsion 4 5 6 17 -3.29383 -0.00000
66 Torsion 4 5 10 9 -177.48703 -0.00000
67 Torsion 4 5 10 11 2.11177 -0.00000
68 Torsion 5 6 7 8 -0.05774 -0.00000
69 Torsion 5 6 7 18 179.89427 -0.00000
70 Torsion 5 10 9 8 0.39121 0.00000
71 Torsion 5 10 9 20 -179.63179 0.00000
72 Torsion 5 10 11 12 170.70240 -0.00001
73 Torsion 5 10 11 13 -10.31672 -0.00001
74 Torsion 6 5 10 9 -0.68045 -0.00001
75 Torsion 6 5 10 11 178.91835 -0.00001
76 Torsion 6 7 8 9 -0.22295 -0.00000
77 Torsion 6 7 8 19 179.97645 0.00000
78 Torsion 7 6 5 10 0.52168 0.00001
79 Torsion 7 8 9 10 0.05006 0.00000
80 Torsion 7 8 9 20 -179.92593 0.00001
81 Torsion 8 7 6 17 -179.45003 -0.00000
82 Torsion 8 9 10 11 -179.24781 0.00000
83 Torsion 9 8 7 18 179.82549 -0.00000
84 Torsion 9 10 11 12 -9.69310 -0.00001
85 Torsion 9 10 11 13 169.28778 -0.00000
86 Torsion 10 5 6 17 179.92228 0.00001
87 Torsion 10 9 8 19 179.85122 -0.00000
88 Torsion 10 11 13 21 1.27712 -0.00001
89 Torsion 11 10 9 20 0.72919 0.00000
90 Torsion 12 11 13 21 -179.72853 -0.00001
91 Torsion 17 6 7 18 0.50198 -0.00000
92 Torsion 18 7 8 19 0.02489 0.00000
93 Torsion 19 8 9 20 -0.12477 -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=pbe0 formula=C9H8O4 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 : 21
No. of electrons : 94
Alpha electrons : 47
Beta electrons : 47
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: 457
number of shells: 191
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-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.
--- ---------- --------- --------- ---------
C 0.70 49 20.0 434
O 0.60 49 18.0 434
H 0.35 45 21.0 434
Grid pruning is: on
Number of quadrature shells: 997
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 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.62485E-07
Largest S eigenvalue : 7.78894E-06
!! The overlap matrix has 5 vectors deemed linearly dependent with
eigenvalues:
4.62D-07 1.32D-06 3.50D-06 5.64D-06 7.79D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe0 formula=C9H8O4 charge=0 mult=1
Time after variat. SCF: 8137.7
Time prior to 1st pass: 8137.8
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.08 62083302
Stack Space remaining (MW): 62.26 62256188
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -648.1788071011 -1.43D+03 1.11D-05 1.30D-05 8198.0
d= 0,ls=0.0,diis 2 -648.1788094166 -2.32D-06 1.62D-06 2.43D-07 8255.9
d= 0,ls=0.0,diis 3 -648.1788094481 -3.16D-08 7.09D-07 1.69D-07 8316.4
Total DFT energy = -648.178809448128
One electron energy = -2430.533577905298
Coulomb energy = 1088.057014447792
Exchange-Corr. energy = -85.539894801980
Nuclear repulsion energy = 779.837648811358
Numeric. integr. density = 93.999994382512
Total iterative time = 178.6s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.930202D+01
MO Center= -1.2D+00, 3.4D-01, 4.5D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.552835 4 O s 89 0.464187 4 O s
97 0.040649 4 O s
Vector 2 Occ=2.000000D+00 E=-1.925371D+01
MO Center= -9.2D-01, -2.3D+00, 1.4D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
349 0.552776 13 O s 350 0.464450 13 O s
358 0.031794 13 O s
Vector 3 Occ=2.000000D+00 E=-1.923253D+01
MO Center= -1.6D+00, 1.9D+00, -1.2D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.552749 3 O s 60 0.464518 3 O s
68 0.034359 3 O s
Vector 4 Occ=2.000000D+00 E=-1.919322D+01
MO Center= 1.1D+00, -3.0D+00, -4.7D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
320 0.552751 12 O s 321 0.464528 12 O s
329 0.034701 12 O s
Vector 5 Occ=2.000000D+00 E=-1.039242D+01
MO Center= -2.0D+00, 1.1D+00, -3.9D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565175 2 C s 31 0.455138 2 C s
39 0.078419 2 C s
Vector 6 Occ=2.000000D+00 E=-1.036347D+01
MO Center= 3.8D-01, -2.1D+00, -1.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
291 0.565209 11 C s 292 0.455025 11 C s
300 0.054865 11 C s 296 0.026044 11 C s
Vector 7 Occ=2.000000D+00 E=-1.032519D+01
MO Center= 1.6D-01, 4.6D-01, 3.5D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.565221 5 C s 118 0.454650 5 C s
126 0.047053 5 C s 122 0.029989 5 C s
Vector 8 Occ=2.000000D+00 E=-1.026777D+01
MO Center= 9.2D-01, -6.8D-01, 1.1D-01, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 0.565026 10 C s 263 0.454574 10 C s
271 0.036917 10 C s 267 0.032196 10 C s
Vector 9 Occ=2.000000D+00 E=-1.026012D+01
MO Center= -3.5D+00, 7.6D-01, -1.5D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565091 1 C s 2 0.455008 1 C s
10 0.055574 1 C s 14 0.031663 1 C s
6 0.027886 1 C s 43 -0.027502 2 C s
Vector 10 Occ=2.000000D+00 E=-1.025743D+01
MO Center= 2.1D+00, 1.8D+00, 5.2D-01, r^2= 8.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.556370 7 C s 176 0.447860 7 C s
146 0.096441 6 C s 147 0.077665 6 C s
184 0.041148 7 C s 180 0.031059 7 C s
Vector 11 Occ=2.000000D+00 E=-1.025547D+01
MO Center= 7.9D-01, 1.7D+00, 5.6D-01, r^2= 8.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.556789 6 C s 147 0.448067 6 C s
175 -0.096421 7 C s 176 -0.077568 7 C s
151 0.034004 6 C s 155 0.033455 6 C s
Vector 12 Occ=2.000000D+00 E=-1.025214D+01
MO Center= 2.3D+00, -5.3D-01, 7.1D-02, r^2= 5.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 0.561488 9 C s 234 0.451874 9 C s
204 0.062598 8 C s 205 0.050452 8 C s
238 0.033221 9 C s 242 0.031455 9 C s
Vector 13 Occ=2.000000D+00 E=-1.024910D+01
MO Center= 2.9D+00, 6.7D-01, 2.7D-01, r^2= 5.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 0.561184 8 C s 205 0.451690 8 C s
233 -0.062816 9 C s 234 -0.050484 9 C s
213 0.039440 8 C s 209 0.032711 8 C s
Vector 14 Occ=2.000000D+00 E=-1.183016D+00
MO Center= -1.3D+00, 7.2D-01, -3.6D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.418330 4 O s 97 0.255220 4 O s
64 0.230403 3 O s 35 0.197006 2 C s
68 0.147526 3 O s 89 -0.140025 4 O s
122 0.093133 5 C s 88 -0.090684 4 O s
31 -0.086176 2 C s 39 0.085174 2 C s
Vector 15 Occ=2.000000D+00 E=-1.141398D+00
MO Center= -2.7D-01, -2.1D+00, -5.0D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
354 0.407366 13 O s 325 0.242276 12 O s
358 0.241868 13 O s 296 0.221895 11 C s
350 -0.136641 13 O s 329 0.128290 12 O s
292 -0.095568 11 C s 349 -0.088594 13 O s
321 -0.082318 12 O s 64 -0.081328 3 O s
Vector 16 Occ=2.000000D+00 E=-1.098029D+00
MO Center= -1.5D+00, 1.2D+00, -5.5D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.416015 3 O s 93 -0.298142 4 O s
68 0.248464 3 O s 97 -0.197528 4 O s
60 -0.142047 3 O s 35 0.125878 2 C s
89 0.099498 4 O s 38 -0.092394 2 C pz
59 -0.092246 3 O s 37 0.088501 2 C py
Vector 17 Occ=2.000000D+00 E=-1.055841D+00
MO Center= 3.2D-01, -2.5D+00, -1.9D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 0.408929 12 O s 354 -0.315346 13 O s
329 0.281879 12 O s 358 -0.193884 13 O s
321 -0.140412 12 O s 297 0.112480 11 C px
350 0.105535 13 O s 296 0.098422 11 C s
320 -0.091096 12 O s 293 0.089778 11 C px
Vector 18 Occ=2.000000D+00 E=-9.176326D-01
MO Center= 1.3D+00, 4.9D-01, 2.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.215005 10 C s 122 0.213567 5 C s
238 0.200327 9 C s 151 0.196660 6 C s
180 0.197337 7 C s 209 0.182848 8 C s
93 -0.080381 4 O s 263 -0.080428 10 C s
271 0.078346 10 C s 118 -0.077516 5 C s
Vector 19 Occ=2.000000D+00 E=-8.321180D-01
MO Center= -9.6D-01, 7.0D-01, 7.7D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.271126 1 C s 35 0.201312 2 C s
209 0.180855 8 C s 122 -0.167177 5 C s
180 0.149356 7 C s 94 -0.126374 4 O px
68 -0.106985 3 O s 64 -0.104300 3 O s
238 0.104625 9 C s 2 -0.098561 1 C s
Vector 20 Occ=2.000000D+00 E=-8.127746D-01
MO Center= 1.1D+00, 3.5D-01, 2.6D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.278487 10 C s 151 -0.246127 6 C s
180 -0.223611 7 C s 238 0.200423 9 C s
263 -0.102147 10 C s 124 -0.089025 5 C py
147 0.088778 6 C s 6 0.086987 1 C s
296 0.085674 11 C s 176 0.084758 7 C s
Vector 21 Occ=2.000000D+00 E=-7.857410D-01
MO Center= -2.8D-01, 6.7D-01, 1.1D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.267952 1 C s 209 -0.233340 8 C s
122 0.191371 5 C s 151 0.173226 6 C s
238 -0.157571 9 C s 93 -0.111489 4 O s
2 -0.099317 1 C s 36 -0.090889 2 C px
205 0.085573 8 C s 10 0.080362 1 C s
Vector 22 Occ=2.000000D+00 E=-6.975925D-01
MO Center= -3.7D-01, 3.7D-01, 1.7D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.188366 4 O px 209 0.184449 8 C s
6 0.157831 1 C s 98 0.146025 4 O px
35 -0.143099 2 C s 90 0.125557 4 O px
296 -0.125191 11 C s 151 -0.123577 6 C s
267 -0.118591 10 C s 122 0.115917 5 C s
Vector 23 Occ=2.000000D+00 E=-6.807407D-01
MO Center= 1.2D+00, 2.4D-01, 2.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.241272 7 C s 238 -0.218628 9 C s
296 0.185707 11 C s 151 -0.152442 6 C s
124 -0.118337 5 C py 211 0.113302 8 C py
267 0.109729 10 C s 354 -0.105124 13 O s
268 -0.097094 10 C px 419 0.089102 18 H s
Vector 24 Occ=2.000000D+00 E=-6.449970D-01
MO Center= -3.3D-01, -1.5D+00, 1.5D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
355 0.247039 13 O px 296 0.207513 11 C s
351 0.165440 13 O px 359 0.158693 13 O px
449 -0.155650 21 H s 297 -0.131304 11 C px
325 -0.130471 12 O s 448 -0.127053 21 H s
356 -0.115623 13 O py 329 -0.109215 12 O s
Vector 25 Occ=2.000000D+00 E=-6.245809D-01
MO Center= 5.9D-01, 2.7D-01, 2.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.175208 5 C s 238 -0.150458 9 C s
269 0.146638 10 C py 35 0.142614 2 C s
123 0.127822 5 C px 151 -0.122304 6 C s
439 -0.103647 20 H s 265 0.099995 10 C py
242 -0.097741 9 C s 409 -0.097489 17 H s
Vector 26 Occ=2.000000D+00 E=-5.734434D-01
MO Center= 9.3D-01, -6.8D-02, 1.6D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.151036 8 C s 429 0.124243 19 H s
298 0.122429 11 C py 238 -0.121269 9 C s
93 -0.115520 4 O s 152 -0.115736 6 C px
356 0.108744 13 O py 269 -0.106174 10 C py
296 0.106550 11 C s 180 -0.105564 7 C s
Vector 27 Occ=2.000000D+00 E=-5.452837D-01
MO Center= -1.9D+00, 9.8D-01, -3.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.225043 2 C s 68 -0.166885 3 O s
36 -0.163710 2 C px 65 -0.160916 3 O px
7 0.151372 1 C px 14 -0.142607 1 C s
64 -0.142818 3 O s 69 -0.121719 3 O px
44 -0.113489 2 C px 61 -0.110782 3 O px
Vector 28 Occ=2.000000D+00 E=-5.429515D-01
MO Center= -3.6D-01, 8.1D-01, -1.1D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.187178 3 O s 68 0.164443 3 O s
94 -0.139178 4 O px 35 -0.131622 2 C s
95 -0.128531 4 O py 67 -0.124606 3 O pz
99 -0.121498 4 O py 98 -0.114898 4 O px
66 0.109751 3 O py 97 0.108672 4 O s
Vector 29 Occ=2.000000D+00 E=-5.364490D-01
MO Center= -7.8D-01, 6.1D-01, 5.0D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.201030 4 O pz 100 0.184411 4 O pz
92 0.135453 4 O pz 37 0.115280 2 C py
14 -0.111343 1 C s 304 0.110768 11 C s
66 0.101536 3 O py 38 0.096575 2 C pz
272 0.093253 10 C px 131 -0.090310 5 C px
Vector 30 Occ=2.000000D+00 E=-5.117589D-01
MO Center= 9.7D-01, 7.6D-01, 1.6D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.161213 7 C py 210 0.143065 8 C px
419 0.130590 18 H s 296 -0.121284 11 C s
178 0.111021 7 C py 429 0.103088 19 H s
124 -0.100257 5 C py 269 0.100734 10 C py
206 0.099432 8 C px 66 0.094765 3 O py
Vector 31 Occ=2.000000D+00 E=-4.974849D-01
MO Center= -7.0D-01, 6.7D-01, -1.3D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.161101 3 O pz 37 0.130953 2 C py
71 0.117974 3 O pz 63 0.110003 3 O pz
181 -0.110512 7 C px 379 0.104055 14 H s
211 -0.102557 8 C py 68 -0.100404 3 O s
240 0.099976 9 C py 9 0.097742 1 C pz
Vector 32 Occ=2.000000D+00 E=-4.763499D-01
MO Center= 1.7D-02, -1.7D+00, -1.2D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
299 0.223723 11 C pz 357 0.192415 13 O pz
361 0.163781 13 O pz 295 0.144198 11 C pz
353 0.128154 13 O pz 328 0.126607 12 O pz
303 0.114870 11 C pz 327 -0.112884 12 O py
332 0.108714 12 O pz 270 0.100117 10 C pz
Vector 33 Occ=2.000000D+00 E=-4.719971D-01
MO Center= 9.2D-01, -1.6D-01, 1.2D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.155372 6 C py 409 0.138348 17 H s
439 -0.138433 20 H s 240 0.122232 9 C py
239 -0.113052 9 C px 408 0.107777 17 H s
149 0.106881 6 C py 267 0.104298 10 C s
438 -0.104036 20 H s 122 -0.100817 5 C s
Vector 34 Occ=2.000000D+00 E=-4.644080D-01
MO Center= 6.3D-01, -1.4D+00, -1.3D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 0.213675 12 O s 325 0.188654 12 O s
327 -0.185981 12 O py 297 -0.134091 11 C px
323 -0.131048 12 O py 331 -0.127286 12 O py
326 0.121975 12 O px 298 0.112835 11 C py
328 -0.111377 12 O pz 239 -0.099679 9 C px
Vector 35 Occ=2.000000D+00 E=-4.570869D-01
MO Center= -2.1D+00, 4.6D-01, -3.0D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.178154 1 C py 399 0.149056 16 H s
96 -0.137609 4 O pz 68 0.134066 3 O s
66 0.128615 3 O py 389 -0.125316 15 H s
4 0.123289 1 C py 67 -0.118858 3 O pz
14 0.115134 1 C s 100 -0.115252 4 O pz
Vector 36 Occ=2.000000D+00 E=-4.482481D-01
MO Center= -1.7D+00, 7.6D-01, -5.5D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
399 0.184021 16 H s 7 -0.164343 1 C px
94 -0.140952 4 O px 9 -0.138122 1 C pz
398 0.127879 16 H s 98 -0.126915 4 O px
210 0.118324 8 C px 123 0.117144 5 C px
3 -0.112249 1 C px 93 0.108341 4 O s
Vector 37 Occ=2.000000D+00 E=-4.342262D-01
MO Center= -1.4D+00, 5.8D-01, 8.1D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.183680 4 O py 99 0.180480 4 O py
128 -0.158303 5 C py 379 -0.152577 14 H s
9 -0.149062 1 C pz 389 0.148700 15 H s
91 0.124617 4 O py 8 -0.123398 1 C py
66 0.109429 3 O py 211 -0.107697 8 C py
Vector 38 Occ=2.000000D+00 E=-4.286332D-01
MO Center= 6.4D-01, -4.3D-01, 2.1D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
356 0.221559 13 O py 358 -0.163938 13 O s
360 0.164636 13 O py 352 0.151272 13 O py
354 -0.137973 13 O s 181 0.130363 7 C px
419 0.124001 18 H s 152 -0.120850 6 C px
449 0.120320 21 H s 182 0.110678 7 C py
Vector 39 Occ=2.000000D+00 E=-4.084044D-01
MO Center= 1.1D-01, 6.3D-01, -7.3D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.153749 3 O pz 183 -0.123158 7 C pz
71 0.120658 3 O pz 125 -0.118065 5 C pz
66 0.115365 3 O py 154 -0.114365 6 C pz
241 -0.112081 9 C pz 70 0.104482 3 O py
63 0.103582 3 O pz 37 0.099867 2 C py
Vector 40 Occ=2.000000D+00 E=-3.975729D-01
MO Center= 1.3D+00, 5.5D-01, 1.6D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.143247 7 C py 240 0.131184 9 C py
212 -0.116029 8 C pz 439 -0.116063 20 H s
211 -0.103267 8 C py 186 0.097920 7 C py
178 0.096763 7 C py 124 0.090170 5 C py
244 0.088918 9 C py 438 -0.088979 20 H s
Vector 41 Occ=2.000000D+00 E=-3.881160D-01
MO Center= 8.9D-01, -3.7D-02, 1.5D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
356 0.161996 13 O py 268 0.146037 10 C px
210 0.142549 8 C px 239 -0.141456 9 C px
360 0.126782 13 O py 429 0.121116 19 H s
352 0.110112 13 O py 96 -0.109076 4 O pz
152 0.108804 6 C px 181 -0.107504 7 C px
Vector 42 Occ=2.000000D+00 E=-3.635027D-01
MO Center= -1.1D-01, 2.6D-01, -2.3D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 0.223712 5 C py 95 -0.198066 4 O py
99 -0.197218 4 O py 96 -0.136037 4 O pz
100 -0.136450 4 O pz 91 -0.134355 4 O py
66 0.130642 3 O py 67 0.126972 3 O pz
356 -0.126448 13 O py 70 0.116030 3 O py
Vector 43 Occ=2.000000D+00 E=-3.393207D-01
MO Center= 6.9D-02, -2.2D+00, -9.1D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
357 0.306261 13 O pz 361 0.280710 13 O pz
328 -0.261479 12 O pz 332 -0.221099 12 O pz
353 0.204206 13 O pz 324 -0.174066 12 O pz
299 -0.079274 11 C pz 355 0.075135 13 O px
101 -0.074152 4 O s 356 -0.072099 13 O py
Vector 44 Occ=2.000000D+00 E=-3.298019D-01
MO Center= -1.6D+00, 1.4D+00, -7.6D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.358811 3 O px 69 0.322169 3 O px
61 0.243037 3 O px 14 0.215063 1 C s
43 -0.163641 2 C s 44 0.143680 2 C px
95 -0.127250 4 O py 99 -0.117173 4 O py
67 0.113132 3 O pz 71 0.104945 3 O pz
Vector 45 Occ=2.000000D+00 E=-3.004389D-01
MO Center= 8.9D-01, -2.3D+00, -2.8D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
326 0.290715 12 O px 330 0.259039 12 O px
327 0.242319 12 O py 331 0.221420 12 O py
322 0.197837 12 O px 323 0.164040 12 O py
304 -0.124924 11 C s 355 0.125206 13 O px
269 0.122156 10 C py 300 -0.111014 11 C s
Vector 46 Occ=2.000000D+00 E=-2.908852D-01
MO Center= 1.3D+00, -3.1D-02, 1.5D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
270 0.223131 10 C pz 183 -0.198979 7 C pz
274 0.172794 10 C pz 187 -0.161893 7 C pz
154 -0.143935 6 C pz 241 0.144569 9 C pz
266 0.139206 10 C pz 328 -0.130648 12 O pz
179 -0.125427 7 C pz 158 -0.116294 6 C pz
Vector 47 Occ=2.000000D+00 E=-2.855954D-01
MO Center= 1.3D+00, 5.6D-01, 3.0D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.221536 5 C pz 212 -0.219119 8 C pz
129 0.189412 5 C pz 216 -0.181697 8 C pz
154 0.169792 6 C pz 241 -0.163102 9 C pz
121 0.138572 5 C pz 158 0.138678 6 C pz
208 -0.138127 8 C pz 245 -0.128330 9 C pz
Vector 48 Occ=0.000000D+00 E=-6.090226D-02
MO Center= 1.1D+00, -2.4D-01, 1.4D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 0.450821 10 C pz 133 -0.341998 5 C pz
187 0.270218 7 C pz 191 0.261022 7 C pz
274 0.243887 10 C pz 131 -0.233567 5 C px
249 -0.225402 9 C pz 43 -0.219802 2 C s
303 0.210629 11 C pz 129 -0.201946 5 C pz
Vector 49 Occ=0.000000D+00 E=-3.560265D-02
MO Center= 2.8D-01, 8.1D-01, 6.2D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -0.675878 2 C s 14 0.628130 1 C s
162 0.456745 6 C pz 131 -0.353549 5 C px
133 -0.353973 5 C pz 217 -0.342267 8 C s
160 0.329445 6 C px 188 -0.311170 7 C s
41 0.281181 2 C py 249 0.280026 9 C pz
Vector 50 Occ=0.000000D+00 E=-1.626547D-02
MO Center= -9.5D-01, 9.4D-01, 5.6D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.105238 1 C s 381 -0.745623 14 H s
411 -0.720489 17 H s 217 0.532178 8 C s
131 0.499230 5 C px 44 0.411395 2 C px
160 -0.406817 6 C px 161 0.341372 6 C py
42 0.321927 2 C pz 220 0.318740 8 C pz
Vector 51 Occ=0.000000D+00 E=-1.080681D-02
MO Center= -2.8D+00, 7.7D-01, 3.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.630640 1 C s 217 1.257928 8 C s
43 -1.227015 2 C s 381 -1.199512 14 H s
411 -1.130769 17 H s 391 -1.057231 15 H s
160 -0.912206 6 C px 401 -0.634046 16 H s
246 0.562905 9 C s 190 0.503973 7 C py
Vector 52 Occ=0.000000D+00 E= 1.381732D-03
MO Center= 2.3D+00, 2.1D+00, 5.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.072948 1 C s 43 -2.470860 2 C s
421 2.449404 18 H s 217 -2.241595 8 C s
190 -1.798456 7 C py 431 1.805357 19 H s
131 -1.493866 5 C px 188 -1.189568 7 C s
160 1.044922 6 C px 411 0.962979 17 H s
Vector 53 Occ=0.000000D+00 E= 1.725037D-02
MO Center= 1.4D+00, 9.8D-01, 5.1D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
411 3.439094 17 H s 217 2.823982 8 C s
431 -2.684978 19 H s 161 -2.252003 6 C py
159 -2.220230 6 C s 218 1.924151 8 C px
441 -1.898865 20 H s 189 -1.844235 7 C px
248 -1.655801 9 C py 421 1.112789 18 H s
Vector 54 Occ=0.000000D+00 E= 2.555674D-02
MO Center= -2.3D+00, 7.0D-01, 3.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.161047 1 C s 43 -4.397739 2 C s
401 -2.766475 16 H s 451 1.888677 21 H s
411 1.847254 17 H s 131 -1.760053 5 C px
160 1.594023 6 C px 248 1.362384 9 C py
161 -1.256550 6 C py 421 -1.254791 18 H s
Vector 55 Occ=0.000000D+00 E= 3.255364D-02
MO Center= -2.0D+00, 4.6D-01, 1.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.838144 1 C s 43 -4.847689 2 C s
381 -3.156291 14 H s 44 2.402513 2 C px
431 -2.094379 19 H s 15 1.813040 1 C px
411 1.813033 17 H s 160 1.704584 6 C px
218 1.662482 8 C px 391 1.602894 15 H s
Vector 56 Occ=0.000000D+00 E= 3.360654D-02
MO Center= 2.5D-01, 8.5D-01, 2.1D-01, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
421 -4.387693 18 H s 14 4.263719 1 C s
43 -3.458954 2 C s 190 3.372960 7 C py
411 2.839887 17 H s 441 2.835462 20 H s
161 -2.219595 6 C py 248 2.220523 9 C py
401 1.538959 16 H s 277 -1.528936 10 C py
Vector 57 Occ=0.000000D+00 E= 4.363992D-02
MO Center= 4.8D-01, -5.4D-01, 1.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 1.592799 15 H s 401 -1.291320 16 H s
14 -1.194314 1 C s 431 0.949483 19 H s
451 -0.921803 21 H s 220 0.804148 8 C pz
133 -0.791604 5 C pz 191 -0.761366 7 C pz
190 0.743460 7 C py 421 -0.735036 18 H s
Vector 58 Occ=0.000000D+00 E= 4.666397D-02
MO Center= -3.7D-01, 3.3D-01, 2.6D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.820353 1 C s 43 -5.212607 2 C s
44 2.228028 2 C px 188 -2.133603 7 C s
391 -2.116954 15 H s 401 2.092530 16 H s
441 -2.049120 20 H s 421 1.846847 18 H s
411 -1.832584 17 H s 15 1.629721 1 C px
Vector 59 Occ=0.000000D+00 E= 5.076706D-02
MO Center= 3.9D-01, 8.1D-03, 1.1D-01, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.715884 1 C s 43 -7.669920 2 C s
218 -4.349845 8 C px 431 4.277592 19 H s
441 -4.132156 20 H s 217 4.092613 8 C s
159 -3.904148 6 C s 44 3.838267 2 C px
247 3.152232 9 C px 15 2.956306 1 C px
Vector 60 Occ=0.000000D+00 E= 5.756969D-02
MO Center= 2.0D-01, 7.1D-01, -4.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.558971 1 C s 44 4.158412 2 C px
217 -3.410394 8 C s 160 2.805825 6 C px
431 -2.803283 19 H s 441 2.723496 20 H s
421 2.686474 18 H s 159 2.581400 6 C s
190 -2.556300 7 C py 381 2.381958 14 H s
Vector 61 Occ=0.000000D+00 E= 6.251423D-02
MO Center= -5.7D-01, 1.4D-01, 7.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 4.273629 5 C px 451 2.730367 21 H s
391 -2.714663 15 H s 14 2.467784 1 C s
411 -2.086507 17 H s 401 2.040018 16 H s
101 1.808814 4 O s 161 1.568552 6 C py
160 -1.548997 6 C px 304 -1.332666 11 C s
Vector 62 Occ=0.000000D+00 E= 7.128779D-02
MO Center= -8.1D-03, 8.4D-01, -7.0D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
411 3.219738 17 H s 160 2.793283 6 C px
421 -2.730281 18 H s 431 2.270540 19 H s
188 -2.193458 7 C s 304 1.808538 11 C s
381 -1.669390 14 H s 190 1.657354 7 C py
247 1.549702 9 C px 159 -1.507056 6 C s
Vector 63 Occ=0.000000D+00 E= 8.031518D-02
MO Center= -6.6D-01, -7.2D-01, 1.6D-02, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.671138 2 C s 14 -7.359622 1 C s
131 4.828400 5 C px 217 4.617357 8 C s
441 -4.420100 20 H s 160 -3.833047 6 C px
188 3.640155 7 C s 248 -3.174422 9 C py
15 -3.143721 1 C px 159 -3.077237 6 C s
Vector 64 Occ=0.000000D+00 E= 8.411861D-02
MO Center= 4.2D-01, 1.7D-01, -1.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 3.157680 10 C pz 133 -2.529313 5 C pz
304 -1.904739 11 C s 131 -1.894217 5 C px
411 1.812128 17 H s 14 -1.790050 1 C s
307 -1.768438 11 C pz 249 -1.645670 9 C pz
217 -1.607986 8 C s 188 1.579699 7 C s
Vector 65 Occ=0.000000D+00 E= 9.293459D-02
MO Center= -1.7D+00, 4.2D-01, 2.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 6.078772 7 C s 217 5.569540 8 C s
304 -4.767987 11 C s 17 3.671325 1 C pz
160 -3.552180 6 C px 381 -3.496603 14 H s
44 -3.470977 2 C px 130 -2.964382 5 C s
277 -2.676539 10 C py 189 -2.247124 7 C px
Vector 66 Occ=0.000000D+00 E= 9.442473D-02
MO Center= -7.9D-01, 7.8D-01, -5.0D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.821136 1 C s 44 3.597929 2 C px
131 2.964357 5 C px 421 2.470274 18 H s
190 -2.400704 7 C py 46 2.263479 2 C pz
278 -2.200830 10 C pz 133 2.130629 5 C pz
381 -2.088722 14 H s 16 2.072264 1 C py
Vector 67 Occ=0.000000D+00 E= 1.006363D-01
MO Center= -1.3D+00, 1.2D-01, -3.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.370262 2 C s 304 15.235582 11 C s
188 -10.863741 7 C s 14 -9.875581 1 C s
159 -6.798507 6 C s 277 6.610035 10 C py
219 6.436226 8 C py 247 5.356419 9 C px
190 5.133506 7 C py 15 -4.780492 1 C px
Vector 68 Occ=0.000000D+00 E= 1.047107D-01
MO Center= 1.6D+00, 1.0D+00, 2.9D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 8.969532 8 C s 131 6.197908 5 C px
190 5.531593 7 C py 159 -4.822203 6 C s
160 -4.358453 6 C px 14 3.966587 1 C s
421 -3.880330 18 H s 304 3.714243 11 C s
219 3.631308 8 C py 44 3.240351 2 C px
Vector 69 Occ=0.000000D+00 E= 1.079620D-01
MO Center= -4.6D-01, 7.6D-01, 3.4D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.804959 6 C s 217 -10.686845 8 C s
189 6.587653 7 C px 131 -5.262853 5 C px
161 4.955538 6 C py 275 4.822102 10 C s
130 4.624759 5 C s 411 -4.511334 17 H s
190 -4.313915 7 C py 43 3.821099 2 C s
Vector 70 Occ=0.000000D+00 E= 1.164042D-01
MO Center= -2.9D-01, 6.1D-01, 2.6D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.695675 1 C s 217 17.232932 8 C s
188 14.209992 7 C s 304 -13.169225 11 C s
43 -12.486190 2 C s 160 -9.941854 6 C px
130 -6.315318 5 C s 44 5.933476 2 C px
132 -5.684949 5 C py 159 -5.428711 6 C s
Vector 71 Occ=0.000000D+00 E= 1.226977D-01
MO Center= 7.0D-01, 2.7D-01, 3.4D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 8.134611 7 C s 304 -7.445079 11 C s
160 -5.274179 6 C px 411 -4.544457 17 H s
246 -4.135494 9 C s 43 3.980840 2 C s
219 -3.828096 8 C py 130 -3.648237 5 C s
218 -3.205659 8 C px 451 3.205821 21 H s
Vector 72 Occ=0.000000D+00 E= 1.240500D-01
MO Center= 1.8D+00, -2.8D-02, 4.5D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 -14.549687 11 C s 188 14.469325 7 C s
218 10.799650 8 C px 159 9.983501 6 C s
431 -8.672866 19 H s 219 -8.198682 8 C py
43 8.044113 2 C s 14 -7.491767 1 C s
247 -7.253533 9 C px 246 -5.713418 9 C s
Vector 73 Occ=0.000000D+00 E= 1.290284D-01
MO Center= 8.6D-01, 6.9D-01, 2.6D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.128489 8 C s 411 5.975255 17 H s
161 -4.731712 6 C py 431 -4.213646 19 H s
218 3.965694 8 C px 159 -3.336697 6 C s
248 -3.191954 9 C py 44 -3.099431 2 C px
189 -3.062571 7 C px 391 -2.587751 15 H s
Vector 74 Occ=0.000000D+00 E= 1.315901D-01
MO Center= 1.9D+00, 1.2D+00, 4.2D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 11.297632 11 C s 190 10.962543 7 C py
188 -9.936008 7 C s 421 -9.615011 18 H s
43 -6.973568 2 C s 159 -6.624791 6 C s
248 6.239332 9 C py 219 5.606850 8 C py
277 4.664947 10 C py 441 4.664517 20 H s
Vector 75 Occ=0.000000D+00 E= 1.366124D-01
MO Center= 4.5D-01, -4.1D-02, 4.6D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 7.472239 8 C s 14 -5.405721 1 C s
441 -4.817971 20 H s 44 -4.586941 2 C px
189 -4.601612 7 C px 451 -4.182327 21 H s
248 -4.134995 9 C py 131 -3.568561 5 C px
160 -3.304499 6 C px 246 3.295399 9 C s
Vector 76 Occ=0.000000D+00 E= 1.396691D-01
MO Center= -1.7D-01, 5.0D-01, 2.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.857336 8 C s 159 -4.041812 6 C s
401 -3.033448 16 H s 160 -2.937889 6 C px
17 -2.709180 1 C pz 451 2.656212 21 H s
189 -2.572436 7 C px 381 2.579383 14 H s
190 2.286651 7 C py 277 2.134664 10 C py
Vector 77 Occ=0.000000D+00 E= 1.416039D-01
MO Center= -1.0D+00, 7.0D-01, 3.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 21.916241 1 C s 43 -14.898701 2 C s
188 -10.483102 7 C s 160 8.666431 6 C px
217 -6.627298 8 C s 44 6.281601 2 C px
304 4.746454 11 C s 130 4.627706 5 C s
411 4.591810 17 H s 131 -4.290912 5 C px
Vector 78 Occ=0.000000D+00 E= 1.466791D-01
MO Center= 2.4D-01, -5.7D-01, -1.1D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 14.762241 8 C s 159 -9.054508 6 C s
14 -7.754532 1 C s 189 -7.307002 7 C px
160 -6.852320 6 C px 190 5.348160 7 C py
391 4.301704 15 H s 304 4.118339 11 C s
219 3.846751 8 C py 246 3.281407 9 C s
Vector 79 Occ=0.000000D+00 E= 1.513102D-01
MO Center= -1.0D+00, 1.3D+00, -8.5D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.706214 1 C s 44 8.840403 2 C px
43 -6.762522 2 C s 217 -6.623511 8 C s
160 5.628234 6 C px 133 4.409154 5 C pz
401 4.098885 16 H s 15 4.011854 1 C px
162 -3.927453 6 C pz 451 -3.659201 21 H s
Vector 80 Occ=0.000000D+00 E= 1.525960D-01
MO Center= 5.6D-01, -9.7D-02, 2.2D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 7.922159 20 H s 247 -7.141950 9 C px
219 -6.255847 8 C py 248 6.091205 9 C py
14 -5.891656 1 C s 217 -5.844024 8 C s
44 -5.754013 2 C px 189 5.297385 7 C px
305 -4.892939 11 C px 131 -4.859129 5 C px
Vector 81 Occ=0.000000D+00 E= 1.602432D-01
MO Center= -6.6D-01, 2.0D-01, 3.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.954584 1 C s 43 -17.017027 2 C s
217 -8.539584 8 C s 44 7.348153 2 C px
160 6.945432 6 C px 188 -6.001810 7 C s
132 4.906042 5 C py 248 4.586942 9 C py
15 4.214135 1 C px 381 -4.151118 14 H s
Vector 82 Occ=0.000000D+00 E= 1.647500D-01
MO Center= 7.4D-01, -8.0D-01, -1.7D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.483661 2 C s 14 -12.860296 1 C s
188 8.124244 7 C s 304 -7.680661 11 C s
218 6.399162 8 C px 130 -6.197738 5 C s
217 5.950823 8 C s 431 -5.763783 19 H s
246 -5.363421 9 C s 305 5.274768 11 C px
Vector 83 Occ=0.000000D+00 E= 1.709414D-01
MO Center= -5.7D-01, 6.6D-01, 1.4D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 10.344060 8 C s 219 8.239615 8 C py
159 -7.507100 6 C s 189 -7.397894 7 C px
188 -7.285649 7 C s 304 4.651409 11 C s
391 4.524168 15 H s 246 4.336870 9 C s
421 4.122698 18 H s 160 -3.995390 6 C px
Vector 84 Occ=0.000000D+00 E= 1.729568D-01
MO Center= -5.1D-01, 2.5D-01, 5.8D-02, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 27.044238 8 C s 159 -19.881789 6 C s
160 -13.524929 6 C px 189 -11.283557 7 C px
190 10.324036 7 C py 275 -9.531051 10 C s
131 9.162074 5 C px 218 -9.078582 8 C px
130 -8.579739 5 C s 441 -8.617862 20 H s
Vector 85 Occ=0.000000D+00 E= 1.842625D-01
MO Center= -1.8D-01, 2.9D-01, 2.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 15.466134 1 C s 217 -13.203200 8 C s
188 -12.684987 7 C s 43 -9.606197 2 C s
161 8.152666 6 C py 44 7.702823 2 C px
159 7.701273 6 C s 218 7.112230 8 C px
411 -6.739342 17 H s 160 5.883932 6 C px
Vector 86 Occ=0.000000D+00 E= 1.873553D-01
MO Center= -2.2D-02, 4.7D-01, -1.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 34.851084 1 C s 43 -29.730474 2 C s
44 15.054968 2 C px 217 10.677195 8 C s
15 9.024381 1 C px 160 -7.160784 6 C px
159 -6.835231 6 C s 304 -5.915069 11 C s
131 4.710097 5 C px 218 -4.527755 8 C px
Vector 87 Occ=0.000000D+00 E= 1.910358D-01
MO Center= 8.8D-01, 4.9D-01, 2.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 24.229371 8 C s 159 -17.832565 6 C s
189 -15.448556 7 C px 304 9.283871 11 C s
275 -8.208557 10 C s 219 8.084826 8 C py
190 7.192576 7 C py 43 -7.045605 2 C s
131 -6.660619 5 C px 161 -6.303068 6 C py
Vector 88 Occ=0.000000D+00 E= 1.944051D-01
MO Center= 7.6D-01, 5.8D-01, 2.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.041013 1 C s 44 14.496112 2 C px
131 11.348804 5 C px 277 -7.393570 10 C py
130 -5.886286 5 C s 43 -4.954896 2 C s
246 -4.885146 9 C s 15 4.004774 1 C px
133 3.760157 5 C pz 247 3.230135 9 C px
Vector 89 Occ=0.000000D+00 E= 1.978926D-01
MO Center= 1.7D-01, 1.3D-01, 3.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -23.825136 2 C s 14 22.613822 1 C s
217 18.305409 8 C s 159 -10.499279 6 C s
131 -9.607172 5 C px 189 -9.505414 7 C px
44 8.099953 2 C px 304 -6.844268 11 C s
132 -4.998857 5 C py 247 -4.794353 9 C px
Vector 90 Occ=0.000000D+00 E= 2.017296D-01
MO Center= -2.8D-01, 9.5D-03, 4.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 -24.074699 11 C s 188 23.201642 7 C s
14 21.080997 1 C s 43 -20.408378 2 C s
277 -12.662461 10 C py 276 -11.289261 10 C px
246 -10.989025 9 C s 219 -10.557102 8 C py
130 -8.024236 5 C s 160 -7.405567 6 C px
Vector 91 Occ=0.000000D+00 E= 2.058942D-01
MO Center= 4.7D-01, 3.9D-01, 3.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 26.131999 1 C s 217 -26.015016 8 C s
43 -25.840483 2 C s 159 16.878701 6 C s
188 -16.385342 7 C s 189 13.526878 7 C px
130 13.158998 5 C s 160 12.675417 6 C px
161 10.245471 6 C py 304 9.193520 11 C s
Vector 92 Occ=0.000000D+00 E= 2.143603D-01
MO Center= -9.9D-01, 6.7D-02, 1.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 28.430236 8 C s 159 -18.162972 6 C s
43 -15.489313 2 C s 14 14.124346 1 C s
189 -12.911954 7 C px 160 -11.226243 6 C px
130 -8.929373 5 C s 188 7.454397 7 C s
275 -7.136126 10 C s 161 -6.641165 6 C py
Vector 93 Occ=0.000000D+00 E= 2.167098D-01
MO Center= 4.1D-01, 2.6D-01, 3.2D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 25.715138 1 C s 44 17.060553 2 C px
278 -10.724244 10 C pz 133 9.771322 5 C pz
43 -9.261789 2 C s 217 -8.941152 8 C s
131 8.598991 5 C px 160 7.968059 6 C px
132 -6.363757 5 C py 15 6.027444 1 C px
Vector 94 Occ=0.000000D+00 E= 2.276697D-01
MO Center= -3.7D-01, 8.6D-01, -1.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 39.015359 8 C s 160 -24.760759 6 C px
188 19.618753 7 C s 159 -18.521626 6 C s
43 -15.594596 2 C s 189 -13.868623 7 C px
130 -11.877060 5 C s 276 -10.702412 10 C px
304 -9.764469 11 C s 161 -8.539670 6 C py
Vector 95 Occ=0.000000D+00 E= 2.410288D-01
MO Center= 3.4D-01, -4.9D-01, 5.4D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 7.696029 5 C px 133 5.155451 5 C pz
217 -5.080941 8 C s 189 5.055571 7 C px
304 4.659012 11 C s 43 4.425191 2 C s
305 4.010296 11 C px 277 3.982051 10 C py
247 3.737676 9 C px 278 -3.596275 10 C pz
Vector 96 Occ=0.000000D+00 E= 2.427579D-01
MO Center= -6.5D-01, 7.5D-01, 2.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 46.134711 8 C s 159 -29.753512 6 C s
160 -24.457783 6 C px 189 -19.174429 7 C px
130 -15.163076 5 C s 131 14.645391 5 C px
190 14.317401 7 C py 275 -11.942423 10 C s
14 10.579435 1 C s 188 9.856828 7 C s
Vector 97 Occ=0.000000D+00 E= 2.495218D-01
MO Center= 7.7D-01, 2.3D-01, -2.0D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -32.569910 8 C s 159 31.905339 6 C s
188 28.790765 7 C s 304 -28.678399 11 C s
14 -24.221150 1 C s 219 -22.656844 8 C py
43 20.215251 2 C s 189 18.077791 7 C px
246 -16.149882 9 C s 190 -15.207945 7 C py
Vector 98 Occ=0.000000D+00 E= 2.535336D-01
MO Center= 1.3D+00, 2.0D-01, 3.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 37.628019 8 C s 159 -31.709839 6 C s
189 -22.361656 7 C px 219 18.120715 8 C py
304 16.896103 11 C s 190 15.221712 7 C py
275 -13.128678 10 C s 131 12.021102 5 C px
188 -11.275756 7 C s 161 -10.945028 6 C py
Vector 99 Occ=0.000000D+00 E= 2.602072D-01
MO Center= 5.4D-01, -2.7D-03, 1.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 -44.998609 11 C s 188 43.397070 7 C s
219 -19.165097 8 C py 247 -17.056020 9 C px
277 -16.148324 10 C py 159 15.926942 6 C s
14 13.618120 1 C s 246 -12.724659 9 C s
248 -11.139089 9 C py 306 -10.079881 11 C py
Vector 100 Occ=0.000000D+00 E= 2.663916D-01
MO Center= 2.5D-01, -2.7D-01, -1.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 47.677710 7 C s 304 -42.026962 11 C s
217 34.478407 8 C s 160 -19.875843 6 C px
130 -16.361437 5 C s 276 -14.276192 10 C px
132 -14.204444 5 C py 248 -14.082857 9 C py
277 -13.636889 10 C py 247 -13.430233 9 C px
Vector 101 Occ=0.000000D+00 E= 2.729578D-01
MO Center= -1.2D+00, 2.3D-01, -1.7D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 29.726090 8 C s 188 24.806356 7 C s
160 -18.075418 6 C px 130 -16.175212 5 C s
304 -14.851535 11 C s 159 -14.677911 6 C s
131 14.433261 5 C px 43 11.508854 2 C s
189 -10.480553 7 C px 248 -9.801043 9 C py
Vector 102 Occ=0.000000D+00 E= 2.832596D-01
MO Center= 7.4D-01, 1.4D+00, 4.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 17.115114 7 C s 304 -16.864041 11 C s
131 11.469261 5 C px 43 11.199648 2 C s
160 -11.240897 6 C px 190 -11.201396 7 C py
130 -10.321889 5 C s 421 8.890097 18 H s
217 8.511398 8 C s 246 -7.892311 9 C s
Vector 103 Occ=0.000000D+00 E= 2.891985D-01
MO Center= 5.1D-01, -6.6D-01, 3.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 14.997387 7 C s 160 -13.415781 6 C px
131 11.908398 5 C px 217 10.348955 8 C s
304 -10.146617 11 C s 130 -9.392764 5 C s
246 -7.880633 9 C s 247 -7.831675 9 C px
441 6.680508 20 H s 14 -6.379246 1 C s
Vector 104 Occ=0.000000D+00 E= 2.913006D-01
MO Center= -5.7D-01, -3.8D-01, -7.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.513362 2 C s 14 -12.382838 1 C s
39 6.326884 2 C s 44 -4.984173 2 C px
72 -4.322403 3 O s 101 -4.269003 4 O s
15 -3.934156 1 C px 277 3.249111 10 C py
304 2.504984 11 C s 391 -2.407290 15 H s
Vector 105 Occ=0.000000D+00 E= 3.018782D-01
MO Center= -7.3D-01, 2.1D-01, -3.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 7.930066 8 C s 159 -6.688317 6 C s
218 -6.386377 8 C px 160 -6.279759 6 C px
131 5.912122 5 C px 247 4.784369 9 C px
43 4.521182 2 C s 219 4.157215 8 C py
248 -4.018191 9 C py 275 -3.629444 10 C s
Vector 106 Occ=0.000000D+00 E= 3.085965D-01
MO Center= -4.3D-01, -1.3D+00, 2.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 26.443303 1 C s 43 -15.681582 2 C s
159 -14.887818 6 C s 188 -12.103383 7 C s
217 12.110991 8 C s 44 11.494021 2 C px
190 9.228878 7 C py 247 8.413622 9 C px
219 8.338522 8 C py 304 8.193719 11 C s
Vector 107 Occ=0.000000D+00 E= 3.110407D-01
MO Center= 4.6D-01, -2.2D-01, 2.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 43.680209 8 C s 159 -29.569822 6 C s
189 -21.489134 7 C px 160 -17.391228 6 C px
161 -14.562822 6 C py 190 13.308710 7 C py
275 -13.018002 10 C s 219 10.591906 8 C py
130 -10.356069 5 C s 248 -9.943487 9 C py
Vector 108 Occ=0.000000D+00 E= 3.126746D-01
MO Center= 3.0D-01, -1.8D+00, -4.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.910734 1 C s 306 -5.290157 11 C py
304 -5.190147 11 C s 190 -4.991510 7 C py
218 4.969649 8 C px 160 3.672656 6 C px
132 -3.507641 5 C py 188 3.389375 7 C s
248 -3.387227 9 C py 159 3.304051 6 C s
Vector 109 Occ=0.000000D+00 E= 3.174081D-01
MO Center= -8.2D-01, 5.4D-01, -5.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 23.879292 8 C s 14 22.570338 1 C s
43 -17.802438 2 C s 160 -14.234222 6 C px
159 -12.841112 6 C s 304 -9.883714 11 C s
188 9.802339 7 C s 218 -8.310900 8 C px
130 -7.530381 5 C s 189 -7.567912 7 C px
Vector 110 Occ=0.000000D+00 E= 3.212354D-01
MO Center= -5.4D-01, -9.4D-01, 2.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 10.798543 8 C s 159 -8.427406 6 C s
218 -7.456910 8 C px 160 -7.384709 6 C px
304 7.275662 11 C s 276 -6.173557 10 C px
362 -5.830665 13 O s 247 5.116012 9 C px
101 -4.999015 4 O s 189 -4.761518 7 C px
Vector 111 Occ=0.000000D+00 E= 3.243521D-01
MO Center= -4.7D-01, 7.4D-01, -2.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 29.532864 1 C s 43 -28.848962 2 C s
159 14.664860 6 C s 217 -13.364102 8 C s
218 10.843194 8 C px 160 9.981042 6 C px
131 -9.441996 5 C px 275 8.209361 10 C s
277 -8.061166 10 C py 190 -7.999423 7 C py
Vector 112 Occ=0.000000D+00 E= 3.303303D-01
MO Center= 6.7D-01, -7.8D-01, -2.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 35.426089 8 C s 160 -19.972006 6 C px
159 -19.208562 6 C s 43 -18.405687 2 C s
189 -13.602627 7 C px 218 -13.078211 8 C px
14 11.154444 1 C s 188 10.682996 7 C s
130 -8.645262 5 C s 275 -8.031534 10 C s
Vector 113 Occ=0.000000D+00 E= 3.396489D-01
MO Center= 1.1D-01, 2.9D-01, 3.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 21.622950 1 C s 217 -15.051932 8 C s
188 -14.465447 7 C s 160 12.757550 6 C px
304 12.357955 11 C s 132 11.912624 5 C py
43 -10.907262 2 C s 276 9.805676 10 C px
44 9.096900 2 C px 411 8.598685 17 H s
Vector 114 Occ=0.000000D+00 E= 3.419083D-01
MO Center= 5.3D-01, 4.5D-01, -7.6D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.456551 1 C s 44 10.786758 2 C px
248 -9.067281 9 C py 304 -8.778438 11 C s
43 -7.155773 2 C s 131 6.527878 5 C px
190 -6.461003 7 C py 217 6.363669 8 C s
161 5.986294 6 C py 411 -5.344272 17 H s
Vector 115 Occ=0.000000D+00 E= 3.539351D-01
MO Center= -4.3D-01, -2.5D-02, 6.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.358441 4 O s 131 7.729148 5 C px
276 -6.091507 10 C px 247 5.977155 9 C px
218 -5.856963 8 C px 441 -4.287798 20 H s
132 -3.926676 5 C py 431 3.517915 19 H s
184 -3.014197 7 C s 14 2.860373 1 C s
Vector 116 Occ=0.000000D+00 E= 3.553751D-01
MO Center= -3.1D-01, -3.2D-01, -4.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -17.367010 2 C s 14 17.142638 1 C s
217 -13.111537 8 C s 159 12.038031 6 C s
190 -10.431163 7 C py 362 -7.388335 13 O s
277 -7.207371 10 C py 305 -6.649346 11 C px
275 6.419459 10 C s 160 6.045537 6 C px
Vector 117 Occ=0.000000D+00 E= 3.590549D-01
MO Center= 1.2D+00, -6.1D-01, -3.9D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 23.708619 7 C s 14 -21.212110 1 C s
43 18.631854 2 C s 304 -18.663721 11 C s
217 17.238784 8 C s 248 -11.877999 9 C py
189 -10.562144 7 C px 44 -10.292120 2 C px
130 -9.799605 5 C s 218 7.784231 8 C px
Vector 118 Occ=0.000000D+00 E= 3.646916D-01
MO Center= 1.6D-01, -9.0D-01, 3.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.613271 2 C s 14 -13.541480 1 C s
217 -7.629459 8 C s 190 -7.483864 7 C py
246 -7.295093 9 C s 277 -7.283729 10 C py
188 7.196721 7 C s 101 6.819083 4 O s
130 -5.479788 5 C s 304 -5.340094 11 C s
Vector 119 Occ=0.000000D+00 E= 3.726822D-01
MO Center= 4.0D-01, -6.2D-01, -1.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 21.403083 8 C s 160 -14.046752 6 C px
159 -13.013143 6 C s 247 12.484332 9 C px
362 -12.533628 13 O s 218 -10.710244 8 C px
276 -10.604325 10 C px 219 9.208703 8 C py
304 8.716209 11 C s 441 -8.308144 20 H s
Vector 120 Occ=0.000000D+00 E= 3.832633D-01
MO Center= -4.5D-01, 6.1D-01, -4.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.429814 1 C s 44 11.552466 2 C px
188 -5.747145 7 C s 160 5.595864 6 C px
217 -4.914069 8 C s 271 4.644395 10 C s
43 -3.877724 2 C s 184 -3.437665 7 C s
101 -3.368509 4 O s 102 3.326241 4 O px
Vector 121 Occ=0.000000D+00 E= 3.898767D-01
MO Center= 3.9D-01, 2.6D-01, -1.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 7.706315 5 C px 304 -7.589209 11 C s
218 7.504641 8 C px 44 6.365956 2 C px
271 -6.125704 10 C s 43 5.510267 2 C s
188 5.437405 7 C s 247 -5.430029 9 C px
431 -4.113679 19 H s 130 -3.993429 5 C s
Vector 122 Occ=0.000000D+00 E= 4.013634D-01
MO Center= -1.5D+00, 2.1D-01, 1.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 25.170421 2 C s 14 -21.894746 1 C s
217 -18.740286 8 C s 160 13.214101 6 C px
44 -10.426178 2 C px 159 9.394856 6 C s
362 -9.437281 13 O s 304 8.326641 11 C s
450 7.600379 21 H s 188 -6.650553 7 C s
Vector 123 Occ=0.000000D+00 E= 4.224483D-01
MO Center= 2.0D-01, 3.1D-01, 2.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 17.792422 8 C s 160 -12.493470 6 C px
159 -11.079492 6 C s 190 8.537672 7 C py
44 -8.341454 2 C px 14 -7.465617 1 C s
131 7.233975 5 C px 218 -7.261616 8 C px
188 6.001487 7 C s 276 -5.664760 10 C px
Vector 124 Occ=0.000000D+00 E= 4.278534D-01
MO Center= 2.5D-01, -1.3D+00, 8.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.079755 2 C s 159 -12.308249 6 C s
217 11.585967 8 C s 14 -11.064884 1 C s
304 10.233675 11 C s 219 6.912003 8 C py
189 -6.765925 7 C px 190 6.659433 7 C py
276 6.554533 10 C px 101 6.320770 4 O s
Vector 125 Occ=0.000000D+00 E= 4.348064D-01
MO Center= -1.3D+00, 1.9D-01, -1.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 6.951351 5 C px 277 4.999810 10 C py
10 4.877774 1 C s 160 -4.301902 6 C px
155 -4.248299 6 C s 217 3.844896 8 C s
247 3.685173 9 C px 39 3.482993 2 C s
304 3.446119 11 C s 72 -3.224526 3 O s
Vector 126 Occ=0.000000D+00 E= 4.414895D-01
MO Center= 3.7D-02, -3.6D-02, 1.9D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 17.678538 8 C s 188 12.379278 7 C s
160 -10.509519 6 C px 43 -10.080894 2 C s
130 -9.369217 5 C s 159 -9.019048 6 C s
277 -8.978242 10 C py 14 8.316824 1 C s
304 -8.093795 11 C s 126 6.724914 5 C s
Vector 127 Occ=0.000000D+00 E= 4.502549D-01
MO Center= -1.3D+00, 8.0D-01, -1.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 -7.798866 11 C s 188 7.598783 7 C s
72 6.060977 3 O s 131 5.983584 5 C px
217 5.556613 8 C s 10 -5.258431 1 C s
242 -5.268361 9 C s 248 -4.975847 9 C py
362 4.634882 13 O s 160 -4.271785 6 C px
Vector 128 Occ=0.000000D+00 E= 4.545136D-01
MO Center= 8.4D-01, 8.4D-01, 2.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 13.150908 11 C s 188 -10.616155 7 C s
242 6.179618 9 C s 217 -6.145819 8 C s
247 6.051787 9 C px 132 5.057935 5 C py
130 4.670616 5 C s 219 4.517430 8 C py
160 4.437365 6 C px 248 4.392034 9 C py
Vector 129 Occ=0.000000D+00 E= 4.772968D-01
MO Center= 7.2D-02, 5.9D-01, -1.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.162101 1 C s 43 -7.211944 2 C s
217 -7.106493 8 C s 160 4.726108 6 C px
189 4.701918 7 C px 277 -4.187468 10 C py
155 4.035266 6 C s 72 3.949093 3 O s
304 -3.925006 11 C s 159 3.664766 6 C s
Vector 130 Occ=0.000000D+00 E= 4.777436D-01
MO Center= -2.0D-01, 5.4D-02, 1.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.006944 2 C s 14 -10.711242 1 C s
217 -9.604507 8 C s 160 7.802253 6 C px
155 5.727045 6 C s 131 -5.486572 5 C px
72 -5.421765 3 O s 159 5.153633 6 C s
305 4.530730 11 C px 333 -4.396537 12 O s
Vector 131 Occ=0.000000D+00 E= 4.869007D-01
MO Center= 1.1D-01, 2.3D-01, 1.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -29.784735 2 C s 14 29.190572 1 C s
217 25.565101 8 C s 160 -13.132069 6 C px
159 -10.945244 6 C s 44 10.455904 2 C px
188 10.369917 7 C s 304 -9.174383 11 C s
126 8.219815 5 C s 189 -7.107087 7 C px
Vector 132 Occ=0.000000D+00 E= 4.972597D-01
MO Center= 1.4D+00, -1.1D-01, 2.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 15.101911 11 C s 43 14.082177 2 C s
14 -10.899358 1 C s 188 -10.819429 7 C s
300 8.219030 11 C s 247 6.144927 9 C px
131 5.896300 5 C px 333 -5.686583 12 O s
126 -5.602245 5 C s 132 4.966451 5 C py
Vector 133 Occ=0.000000D+00 E= 5.046915D-01
MO Center= 5.4D-01, 3.5D-01, 3.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 20.347499 8 C s 159 -17.704176 6 C s
43 -11.022977 2 C s 300 10.480741 11 C s
14 9.949471 1 C s 189 -9.052252 7 C px
190 7.922254 7 C py 219 7.689669 8 C py
304 7.690954 11 C s 160 -7.429277 6 C px
Vector 134 Occ=0.000000D+00 E= 5.079917D-01
MO Center= -2.8D-01, 3.1D-01, 1.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.463072 1 C s 43 -9.980001 2 C s
217 8.782226 8 C s 126 -8.043465 5 C s
159 -5.661233 6 C s 161 -5.576602 6 C py
190 5.389593 7 C py 277 -4.689311 10 C py
44 4.141337 2 C px 188 4.018505 7 C s
Vector 135 Occ=0.000000D+00 E= 5.169527D-01
MO Center= -4.8D-01, 6.6D-01, 1.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 22.007631 7 C s 304 -15.123445 11 C s
217 12.445680 8 C s 14 -10.870359 1 C s
43 9.850001 2 C s 160 -9.681034 6 C px
130 -9.600075 5 C s 131 8.528928 5 C px
10 -7.978733 1 C s 246 -7.820084 9 C s
Vector 136 Occ=0.000000D+00 E= 5.336104D-01
MO Center= 1.5D+00, 3.2D-01, 2.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 12.655070 9 C s 213 -9.514892 8 C s
184 7.252017 7 C s 271 -7.056053 10 C s
155 -6.444016 6 C s 101 6.274316 4 O s
131 6.175728 5 C px 190 -5.645312 7 C py
218 5.491068 8 C px 160 -5.193665 6 C px
Vector 137 Occ=0.000000D+00 E= 5.372353D-01
MO Center= -2.4D-01, 2.4D-01, 3.5D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 16.113002 11 C s 188 -13.313936 7 C s
39 8.160267 2 C s 219 6.847550 8 C py
14 -6.076267 1 C s 247 5.689769 9 C px
159 -5.321373 6 C s 10 -4.855570 1 C s
246 4.186574 9 C s 132 4.157231 5 C py
Vector 138 Occ=0.000000D+00 E= 5.469654D-01
MO Center= -1.7D+00, 2.9D-01, -2.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 8.055203 7 C s 304 -7.965683 11 C s
10 -6.187927 1 C s 159 5.307653 6 C s
219 -4.335904 8 C py 300 -3.686312 11 C s
247 -3.611696 9 C px 11 2.894684 1 C px
246 -2.806641 9 C s 189 2.744735 7 C px
Vector 139 Occ=0.000000D+00 E= 5.534931D-01
MO Center= -2.6D-01, 6.2D-01, -2.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.586861 1 C s 14 -5.817645 1 C s
131 -5.116219 5 C px 184 -4.088926 7 C s
44 -3.981496 2 C px 126 -3.864466 5 C s
217 -3.721565 8 C s 43 3.454603 2 C s
130 3.247829 5 C s 155 3.209367 6 C s
Vector 140 Occ=0.000000D+00 E= 5.542131D-01
MO Center= -2.2D+00, 7.3D-01, 5.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 -9.763886 11 C s 188 9.613227 7 C s
159 5.762505 6 C s 219 -4.740280 8 C py
39 -4.377958 2 C s 10 4.141885 1 C s
247 -4.077791 9 C px 380 -3.424171 14 H s
275 3.391255 10 C s 248 -3.320417 9 C py
Vector 141 Occ=0.000000D+00 E= 5.616075D-01
MO Center= -3.5D-02, 3.3D-01, 2.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 21.413196 8 C s 159 -16.699003 6 C s
39 -11.348156 2 C s 189 -10.395948 7 C px
14 8.048537 1 C s 275 -7.039969 10 C s
190 6.887539 7 C py 219 6.898957 8 C py
300 6.921246 11 C s 161 -6.669476 6 C py
Vector 142 Occ=0.000000D+00 E= 5.655163D-01
MO Center= 1.1D+00, 4.9D-01, 6.4D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 14.978440 11 C s 188 -11.285662 7 C s
14 -8.467736 1 C s 159 -8.346793 6 C s
219 7.053277 8 C py 217 5.789940 8 C s
10 -5.709767 1 C s 44 -5.373621 2 C px
189 -5.143625 7 C px 246 5.160525 9 C s
Vector 143 Occ=0.000000D+00 E= 5.782136D-01
MO Center= -1.3D+00, 4.5D-01, 6.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 21.757970 8 C s 39 14.160555 2 C s
188 11.216083 7 C s 159 -10.860748 6 C s
160 -10.539740 6 C px 189 -8.581118 7 C px
161 -7.928467 6 C py 14 -6.859156 1 C s
450 -6.522939 21 H s 10 -6.434732 1 C s
Vector 144 Occ=0.000000D+00 E= 5.840861D-01
MO Center= -1.2D+00, 7.0D-01, -9.3D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.849385 1 C s 126 7.809332 5 C s
217 -7.503269 8 C s 39 -6.118279 2 C s
44 5.337124 2 C px 159 5.311629 6 C s
277 -5.085720 10 C py 190 -4.454201 7 C py
219 -3.560315 8 C py 189 3.460652 7 C px
Vector 145 Occ=0.000000D+00 E= 5.986381D-01
MO Center= 6.7D-01, 1.1D+00, 2.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 12.011684 7 C s 43 11.633429 2 C s
304 -11.581777 11 C s 14 -10.625848 1 C s
155 9.998171 6 C s 184 -9.557028 7 C s
159 6.585892 6 C s 213 6.406854 8 C s
219 -5.801201 8 C py 271 -5.493453 10 C s
Vector 146 Occ=0.000000D+00 E= 6.071443D-01
MO Center= 4.9D-01, 4.0D-01, 2.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 6.706493 11 C s 217 5.591328 8 C s
43 5.555062 2 C s 131 5.365326 5 C px
44 4.640811 2 C px 304 -3.896793 11 C s
218 3.309994 8 C px 160 -3.190991 6 C px
132 -3.071031 5 C py 410 -2.733878 17 H s
Vector 147 Occ=0.000000D+00 E= 6.129746D-01
MO Center= 5.2D-01, 2.5D-01, 5.2D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.405024 1 C s 39 5.348226 2 C s
300 -5.355975 11 C s 43 -4.931134 2 C s
44 4.918882 2 C px 242 4.816706 9 C s
184 -4.790459 7 C s 159 -4.536620 6 C s
126 -4.187274 5 C s 218 -3.908895 8 C px
Vector 148 Occ=0.000000D+00 E= 6.254292D-01
MO Center= 1.3D+00, 7.3D-01, 2.0D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 11.426532 8 C s 159 -9.576592 6 C s
43 -7.339556 2 C s 213 -6.831094 8 C s
304 6.268958 11 C s 219 5.443263 8 C py
189 -5.404296 7 C px 39 -5.226884 2 C s
126 -5.218077 5 C s 184 5.163538 7 C s
Vector 149 Occ=0.000000D+00 E= 6.324339D-01
MO Center= 4.8D-01, 2.0D-01, 3.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.715748 1 C s 43 -11.542517 2 C s
213 -10.871452 8 C s 217 10.797120 8 C s
184 8.884211 7 C s 242 7.457185 9 C s
160 -7.072674 6 C px 450 -6.856278 21 H s
271 -5.679071 10 C s 155 5.370347 6 C s
Vector 150 Occ=0.000000D+00 E= 6.363230D-01
MO Center= -9.7D-02, 2.1D-01, 8.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.426207 1 C s 14 8.119553 1 C s
126 7.922555 5 C s 184 7.014557 7 C s
39 -6.594496 2 C s 155 -6.516326 6 C s
300 4.858420 11 C s 43 -4.706019 2 C s
159 -4.210117 6 C s 213 -4.165184 8 C s
Vector 151 Occ=0.000000D+00 E= 6.400228D-01
MO Center= 3.2D-01, 1.7D-01, 6.8D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.335713 1 C s 43 -13.143078 2 C s
304 -10.524622 11 C s 188 10.429999 7 C s
300 -7.161808 11 C s 217 6.907064 8 C s
39 -6.358977 2 C s 44 5.125834 2 C px
450 -5.048021 21 H s 362 4.981279 13 O s
Vector 152 Occ=0.000000D+00 E= 6.443165D-01
MO Center= 1.2D+00, 8.0D-01, 5.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 11.723637 11 C s 131 9.627042 5 C px
159 -9.373543 6 C s 190 9.368362 7 C py
247 7.862407 9 C px 188 -7.237366 7 C s
218 -6.874073 8 C px 160 -6.454711 6 C px
43 5.649839 2 C s 217 5.443521 8 C s
Vector 153 Occ=0.000000D+00 E= 6.493636D-01
MO Center= 2.7D-01, 3.3D-01, 1.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.875582 1 C s 43 -13.392849 2 C s
159 11.926591 6 C s 304 -11.931771 11 C s
217 -10.749121 8 C s 190 -10.430225 7 C py
160 8.121499 6 C px 10 6.821504 1 C s
213 6.759709 8 C s 155 -6.697652 6 C s
Vector 154 Occ=0.000000D+00 E= 6.565182D-01
MO Center= -1.0D+00, 6.0D-01, -1.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 26.681122 1 C s 43 -17.685486 2 C s
217 9.779958 8 C s 159 -9.331877 6 C s
44 8.163534 2 C px 188 -7.795532 7 C s
190 7.529775 7 C py 10 7.391805 1 C s
304 6.629871 11 C s 160 -5.916567 6 C px
Vector 155 Occ=0.000000D+00 E= 6.706960D-01
MO Center= 1.3D+00, 1.0D+00, 2.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 10.478997 8 C px 14 9.427066 1 C s
161 -9.278277 6 C py 184 -7.402818 7 C s
304 -7.011606 11 C s 188 6.450514 7 C s
242 6.317793 9 C s 247 -6.137167 9 C px
43 -5.483365 2 C s 430 -5.315653 19 H s
Vector 156 Occ=0.000000D+00 E= 6.734368D-01
MO Center= 6.7D-01, -2.9D-02, -4.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 12.656768 8 C s 43 12.555524 2 C s
14 -10.956793 1 C s 159 -7.349608 6 C s
189 -7.185424 7 C px 160 -6.621534 6 C px
248 -5.865577 9 C py 131 5.569139 5 C px
242 5.561962 9 C s 126 -5.490980 5 C s
Vector 157 Occ=0.000000D+00 E= 6.766819D-01
MO Center= 1.0D+00, -1.5D-01, 2.3D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.587368 1 C s 217 12.891013 8 C s
159 -9.940915 6 C s 39 -9.706510 2 C s
219 9.356435 8 C py 189 -8.918532 7 C px
126 -7.912932 5 C s 43 -7.771695 2 C s
247 7.396737 9 C px 131 7.359019 5 C px
Vector 158 Occ=0.000000D+00 E= 6.785607D-01
MO Center= 3.9D-01, 6.8D-01, -2.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 17.340607 8 C s 159 -12.726276 6 C s
213 -11.409648 8 C s 189 -9.590879 7 C px
155 6.097088 6 C s 160 -5.607589 6 C px
132 -5.421762 5 C py 219 5.399263 8 C py
39 5.230800 2 C s 275 -5.037939 10 C s
Vector 159 Occ=0.000000D+00 E= 6.928134D-01
MO Center= 1.1D+00, 4.7D-02, 2.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 14.054032 5 C s 188 10.356554 7 C s
242 9.287287 9 C s 300 9.214618 11 C s
248 -8.298432 9 C py 184 -7.783891 7 C s
43 -7.203594 2 C s 304 -7.019436 11 C s
218 -6.828361 8 C px 276 -6.537369 10 C px
Vector 160 Occ=0.000000D+00 E= 6.947275D-01
MO Center= 6.2D-01, 5.6D-01, -8.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.412874 1 C s 43 -12.607592 2 C s
155 6.829336 6 C s 44 5.554217 2 C px
213 -4.810475 8 C s 131 -4.624741 5 C px
161 4.409115 6 C py 184 -4.062429 7 C s
218 -4.056720 8 C px 217 -3.882741 8 C s
Vector 161 Occ=0.000000D+00 E= 7.025571D-01
MO Center= 7.7D-01, 7.0D-01, 2.1D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -6.333811 8 C s 155 5.797118 6 C s
126 -4.819220 5 C s 271 4.403724 10 C s
131 -4.331102 5 C px 450 4.145400 21 H s
39 -4.101763 2 C s 188 -3.786368 7 C s
300 -3.752634 11 C s 10 3.534905 1 C s
Vector 162 Occ=0.000000D+00 E= 7.092461D-01
MO Center= 9.2D-01, -2.0D-01, 3.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 16.571182 11 C s 362 -9.825745 13 O s
242 9.688925 9 C s 271 -9.688926 10 C s
184 -9.540605 7 C s 450 6.789745 21 H s
277 -5.765946 10 C py 190 -5.210037 7 C py
126 -4.467431 5 C s 217 -4.317042 8 C s
Vector 163 Occ=0.000000D+00 E= 7.190415D-01
MO Center= 1.2D+00, 6.0D-02, 1.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 18.688967 8 C s 160 -15.121120 6 C px
188 14.467395 7 C s 213 -10.654672 8 C s
304 -10.637034 11 C s 130 -10.029019 5 C s
300 -9.578383 11 C s 276 -8.817391 10 C px
159 -8.448433 6 C s 218 -8.399842 8 C px
Vector 164 Occ=0.000000D+00 E= 7.254890D-01
MO Center= 4.3D-02, 1.4D-01, -8.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.361622 2 C s 126 5.071230 5 C s
271 5.035103 10 C s 131 4.412066 5 C px
155 -4.403795 6 C s 362 4.382922 13 O s
184 3.968481 7 C s 217 3.768298 8 C s
450 -3.451468 21 H s 10 -3.406857 1 C s
Vector 165 Occ=0.000000D+00 E= 7.416341D-01
MO Center= -3.2D-01, 4.1D-02, 2.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.815595 1 C s 43 -9.132165 2 C s
304 -8.398286 11 C s 188 6.808230 7 C s
10 -6.121964 1 C s 271 5.973590 10 C s
242 -5.713014 9 C s 217 5.151839 8 C s
362 4.715532 13 O s 160 -4.459160 6 C px
Vector 166 Occ=0.000000D+00 E= 7.523024D-01
MO Center= 6.3D-01, -1.2D-01, -7.5D-03, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.792084 2 C s 131 7.216734 5 C px
271 -6.098559 10 C s 155 5.360705 6 C s
10 -4.080138 1 C s 242 -3.944566 9 C s
130 -3.763920 5 C s 159 -3.745474 6 C s
217 3.721233 8 C s 301 3.682311 11 C px
Vector 167 Occ=0.000000D+00 E= 7.559475D-01
MO Center= 1.1D+00, -7.7D-02, 1.3D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.025716 1 C s 43 -6.966573 2 C s
217 -6.222863 8 C s 271 -5.409966 10 C s
450 5.082969 21 H s 160 4.897624 6 C px
188 -3.644172 7 C s 159 3.016352 6 C s
302 3.008616 11 C py 44 2.836127 2 C px
Vector 168 Occ=0.000000D+00 E= 7.644300D-01
MO Center= 4.4D-01, -8.7D-01, 2.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 8.543163 11 C s 188 -7.848377 7 C s
14 7.709891 1 C s 302 -7.502083 11 C py
184 6.374273 7 C s 273 -6.006723 10 C py
272 -5.581413 10 C px 43 -5.411269 2 C s
243 -5.065053 9 C px 215 -4.436779 8 C py
Vector 169 Occ=0.000000D+00 E= 7.745510D-01
MO Center= -6.5D-01, 1.5D-01, 1.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 20.782560 8 C s 159 -13.886633 6 C s
10 -13.465117 1 C s 160 -13.076703 6 C px
190 9.691616 7 C py 39 8.717366 2 C s
304 8.315154 11 C s 218 -8.034649 8 C px
189 -7.611323 7 C px 219 7.483183 8 C py
Vector 170 Occ=0.000000D+00 E= 7.845136D-01
MO Center= -5.5D-01, 3.9D-01, 8.5D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 8.745914 7 C s 304 -8.226301 11 C s
126 7.928438 5 C s 242 7.928632 9 C s
271 -7.128696 10 C s 213 -5.401408 8 C s
132 -5.224097 5 C py 190 -5.232273 7 C py
276 -5.026372 10 C px 39 -4.945795 2 C s
Vector 171 Occ=0.000000D+00 E= 8.007547D-01
MO Center= 1.3D+00, 6.9D-01, 2.8D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.675430 5 C s 242 10.546227 9 C s
159 9.629507 6 C s 188 8.041850 7 C s
271 -7.998772 10 C s 304 -7.943367 11 C s
184 7.365175 7 C s 39 7.284287 2 C s
155 -7.033799 6 C s 217 -6.328455 8 C s
Vector 172 Occ=0.000000D+00 E= 8.032679D-01
MO Center= 1.0D+00, 2.9D-01, 1.6D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -10.288225 6 C s 126 9.778820 5 C s
271 -8.097970 10 C s 14 -5.776161 1 C s
188 5.494544 7 C s 184 5.431075 7 C s
159 5.224270 6 C s 247 -5.115388 9 C px
213 -4.749684 8 C s 304 -4.767147 11 C s
Vector 173 Occ=0.000000D+00 E= 8.226516D-01
MO Center= 5.9D-01, 5.9D-01, 2.1D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 17.700011 8 C s 126 13.254225 5 C s
159 -10.457971 6 C s 160 -10.442004 6 C px
101 -9.978523 4 O s 39 8.555930 2 C s
189 -8.114671 7 C px 10 -6.754391 1 C s
271 -6.743210 10 C s 14 -6.651828 1 C s
Vector 174 Occ=0.000000D+00 E= 8.407587D-01
MO Center= -4.9D-01, 8.7D-02, 5.7D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -9.544545 10 C s 101 8.836604 4 O s
217 8.655935 8 C s 160 -5.582820 6 C px
39 -5.508178 2 C s 10 4.359850 1 C s
43 -4.216396 2 C s 185 4.184115 7 C px
41 4.087242 2 C py 156 3.961337 6 C px
Vector 175 Occ=0.000000D+00 E= 8.612123D-01
MO Center= -1.1D+00, 1.5D-01, 3.0D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.185726 2 C s 14 -6.715292 1 C s
188 5.598633 7 C s 10 5.205352 1 C s
300 -4.102981 11 C s 304 -3.873968 11 C s
40 3.521606 2 C px 271 3.433525 10 C s
242 -3.201111 9 C s 450 -2.927514 21 H s
Vector 176 Occ=0.000000D+00 E= 8.664063D-01
MO Center= -5.8D-02, -3.0D-01, 1.7D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 14.585477 8 C s 188 12.133334 7 C s
304 -10.334687 11 C s 43 -10.249699 2 C s
39 -9.341602 2 C s 160 -8.958946 6 C px
362 8.918000 13 O s 301 7.311290 11 C px
10 6.945428 1 C s 300 -4.904566 11 C s
Vector 177 Occ=0.000000D+00 E= 8.746584D-01
MO Center= -1.9D+00, 4.8D-02, -9.0D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.515368 2 C s 10 5.968618 1 C s
450 5.715060 21 H s 101 -5.433560 4 O s
14 -5.303251 1 C s 362 -4.946809 13 O s
131 4.782577 5 C px 155 3.743912 6 C s
40 3.502997 2 C px 104 3.304811 4 O pz
Vector 178 Occ=0.000000D+00 E= 8.870694D-01
MO Center= -1.1D+00, 2.9D-01, -5.2D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 -8.197583 10 C px 128 8.022412 5 C py
217 6.586174 8 C s 155 -6.537532 6 C s
242 5.625668 9 C s 159 -4.925842 6 C s
304 4.587295 11 C s 300 4.476543 11 C s
160 -4.037129 6 C px 184 3.828252 7 C s
Vector 179 Occ=0.000000D+00 E= 8.920359D-01
MO Center= 3.9D-01, -4.3D-01, 2.5D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -5.342157 8 C s 155 5.243016 6 C s
14 4.892701 1 C s 159 3.817282 6 C s
160 3.802019 6 C px 271 3.674944 10 C s
126 -3.606847 5 C s 128 -3.496666 5 C py
301 3.475462 11 C px 44 3.378962 2 C px
Vector 180 Occ=0.000000D+00 E= 8.992794D-01
MO Center= 6.9D-01, 2.4D-01, 1.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 14.322766 10 C s 155 -8.297302 6 C s
300 -7.669304 11 C s 126 5.562605 5 C s
242 -5.327239 9 C s 243 5.211325 9 C px
273 -4.743628 10 C py 301 -4.714815 11 C px
131 -4.147351 5 C px 186 -4.073175 7 C py
Vector 181 Occ=0.000000D+00 E= 9.387297D-01
MO Center= 1.9D-01, 2.0D-01, 1.7D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 10.068225 8 C s 271 9.409700 10 C s
14 7.775591 1 C s 155 -7.769521 6 C s
43 -6.933189 2 C s 39 -6.552754 2 C s
128 5.849329 5 C py 188 5.376367 7 C s
101 5.349149 4 O s 160 -5.226868 6 C px
Vector 182 Occ=0.000000D+00 E= 9.558000D-01
MO Center= -8.1D-01, -4.9D-02, 8.4D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 7.397295 8 C s 188 6.505671 7 C s
160 -5.822786 6 C px 131 5.397094 5 C px
304 -4.601101 11 C s 101 -4.241509 4 O s
130 -4.052097 5 C s 276 -3.877786 10 C px
132 -3.663876 5 C py 242 3.596576 9 C s
Vector 183 Occ=0.000000D+00 E= 9.586710D-01
MO Center= 2.5D-01, 3.3D-01, 2.1D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.478105 4 O s 272 5.685140 10 C px
242 -5.612693 9 C s 14 5.376843 1 C s
243 5.090624 9 C px 128 -4.923535 5 C py
156 -4.830694 6 C px 127 4.493336 5 C px
214 -4.328607 8 C px 304 -4.207002 11 C s
Vector 184 Occ=0.000000D+00 E= 9.682751D-01
MO Center= -3.5D-01, 5.4D-01, 2.6D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.643962 5 C s 273 -7.530807 10 C py
127 6.756020 5 C px 271 -5.950315 10 C s
272 5.062127 10 C px 128 -4.909168 5 C py
188 4.393723 7 C s 362 -4.395967 13 O s
304 -3.635700 11 C s 450 3.423081 21 H s
Vector 185 Occ=0.000000D+00 E= 9.823684D-01
MO Center= 5.3D-01, 3.0D-01, 1.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -7.580854 9 C s 126 7.480663 5 C s
272 6.264182 10 C px 217 5.037680 8 C s
213 4.949404 8 C s 243 4.435659 9 C px
101 -3.997527 4 O s 188 3.770352 7 C s
160 -3.700606 6 C px 214 -3.681590 8 C px
Vector 186 Occ=0.000000D+00 E= 9.860440D-01
MO Center= -1.1D-01, 6.1D-01, 1.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.078498 5 C s 43 -7.313014 2 C s
14 6.679105 1 C s 271 -5.841561 10 C s
242 -5.428846 9 C s 128 -5.102807 5 C py
272 5.059570 10 C px 156 -4.130092 6 C px
217 4.116803 8 C s 159 -4.016976 6 C s
Vector 187 Occ=0.000000D+00 E= 1.013403D+00
MO Center= 2.1D-01, -4.1D-01, 1.5D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 10.534525 10 C px 188 7.009116 7 C s
301 -6.214366 11 C px 128 -6.089705 5 C py
101 -5.732006 4 O s 304 -5.664608 11 C s
243 5.621479 9 C px 126 5.375376 5 C s
242 -5.273003 9 C s 362 -5.264491 13 O s
Vector 188 Occ=0.000000D+00 E= 1.025677D+00
MO Center= -1.2D+00, 1.0D-01, 2.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.212596 2 C s 14 -6.849196 1 C s
39 5.043465 2 C s 300 4.502392 11 C s
126 4.342564 5 C s 101 -3.905765 4 O s
272 3.878744 10 C px 159 3.837030 6 C s
304 -3.839165 11 C s 190 -3.780668 7 C py
Vector 189 Occ=0.000000D+00 E= 1.028544D+00
MO Center= 4.4D-01, -2.3D-02, 1.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.141998 7 C s 213 -4.554948 8 C s
271 -4.493831 10 C s 300 4.133806 11 C s
242 4.034794 9 C s 214 3.660451 8 C px
155 -2.978798 6 C s 186 -2.986971 7 C py
243 -2.730804 9 C px 14 -2.374956 1 C s
Vector 190 Occ=0.000000D+00 E= 1.033515D+00
MO Center= -1.8D-01, -3.2D-01, 3.7D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 14.073868 10 C s 184 -9.963076 7 C s
126 -8.040448 5 C s 213 7.455584 8 C s
155 6.346698 6 C s 300 -6.063661 11 C s
304 -5.754265 11 C s 43 -5.493010 2 C s
242 -5.312875 9 C s 186 4.849232 7 C py
Vector 191 Occ=0.000000D+00 E= 1.036941D+00
MO Center= -2.0D-01, 2.9D-01, 7.8D-03, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 11.842115 5 C s 272 10.654772 10 C px
128 -8.683686 5 C py 242 -8.656365 9 C s
273 -8.123447 10 C py 155 6.639019 6 C s
184 -5.778539 7 C s 301 -4.226014 11 C px
243 3.633885 9 C px 186 3.536151 7 C py
Vector 192 Occ=0.000000D+00 E= 1.063946D+00
MO Center= 5.4D-01, 1.4D-01, 4.4D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.104819 5 C s 39 3.830833 2 C s
101 -3.591272 4 O s 300 -3.185384 11 C s
97 -2.598575 4 O s 155 -2.535084 6 C s
217 2.302877 8 C s 333 2.162248 12 O s
273 -2.111894 10 C py 131 1.980132 5 C px
Vector 193 Occ=0.000000D+00 E= 1.066313D+00
MO Center= 1.0D+00, -4.6D-01, 9.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 4.861859 10 C s 300 -3.712466 11 C s
217 3.234017 8 C s 101 -3.152355 4 O s
184 -2.423911 7 C s 243 2.044368 9 C px
10 2.012248 1 C s 362 1.952916 13 O s
245 1.867495 9 C pz 274 -1.860946 10 C pz
Vector 194 Occ=0.000000D+00 E= 1.081518D+00
MO Center= -9.0D-01, -2.6D-01, 1.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 5.802140 5 C px 213 4.467556 8 C s
155 3.224334 6 C s 271 -2.865191 10 C s
184 -2.838262 7 C s 272 -2.817807 10 C px
159 -2.725466 6 C s 160 -2.706101 6 C px
44 2.647096 2 C px 12 2.620101 1 C py
Vector 195 Occ=0.000000D+00 E= 1.090157D+00
MO Center= 9.3D-01, 4.0D-01, 2.3D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.418361 1 C s 43 -8.241425 2 C s
242 6.379039 9 C s 271 -6.391016 10 C s
304 -4.644105 11 C s 44 4.464481 2 C px
126 3.914475 5 C s 155 3.679988 6 C s
358 -3.447563 13 O s 329 -2.502047 12 O s
Vector 196 Occ=0.000000D+00 E= 1.095500D+00
MO Center= 1.6D-01, -9.1D-01, -1.9D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 13.804394 8 C s 242 -11.762924 9 C s
159 -9.897711 6 C s 300 9.756625 11 C s
272 8.035009 10 C px 160 -6.620609 6 C px
189 -6.396103 7 C px 219 4.745787 8 C py
273 4.422315 10 C py 243 4.214557 9 C px
Vector 197 Occ=0.000000D+00 E= 1.100795D+00
MO Center= 2.5D-01, 6.5D-01, -2.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 12.644711 5 C s 155 -7.685030 6 C s
184 6.630856 7 C s 43 -6.213724 2 C s
14 6.133714 1 C s 213 -5.473386 8 C s
271 -5.261963 10 C s 273 -3.693573 10 C py
72 -3.649765 3 O s 44 3.627068 2 C px
Vector 198 Occ=0.000000D+00 E= 1.109283D+00
MO Center= -2.9D-01, 7.6D-01, -2.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.740195 5 C s 271 -5.870939 10 C s
72 -4.453007 3 O s 217 -4.131635 8 C s
184 3.883414 7 C s 14 3.572342 1 C s
159 3.312114 6 C s 155 -3.289443 6 C s
44 2.934751 2 C px 189 2.835499 7 C px
Vector 199 Occ=0.000000D+00 E= 1.118016D+00
MO Center= -9.5D-01, 6.7D-01, -3.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.582531 5 C s 273 -6.546393 10 C py
127 5.916263 5 C px 217 -4.724516 8 C s
300 -4.455997 11 C s 159 4.433793 6 C s
72 4.320869 3 O s 304 -4.047438 11 C s
155 -3.920899 6 C s 39 -3.479623 2 C s
Vector 200 Occ=0.000000D+00 E= 1.122433D+00
MO Center= -1.8D-01, 5.1D-01, -3.3D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.242600 5 C s 273 -8.599515 10 C py
271 -8.484659 10 C s 127 8.264047 5 C px
43 -7.904862 2 C s 300 -7.160272 11 C s
155 -6.670322 6 C s 14 6.483335 1 C s
157 4.304970 6 C py 362 -3.043860 13 O s
Vector 201 Occ=0.000000D+00 E= 1.135192D+00
MO Center= -1.3D-01, 1.1D-01, 3.2D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -21.928068 9 C s 213 21.259157 8 C s
184 -18.929905 7 C s 155 17.655340 6 C s
271 14.087286 10 C s 126 -10.614605 5 C s
214 -10.059254 8 C px 244 -8.456810 9 C py
186 8.338637 7 C py 127 -7.867503 5 C px
Vector 202 Occ=0.000000D+00 E= 1.142988D+00
MO Center= -5.6D-01, 1.0D+00, -3.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.956571 7 C s 10 -6.320182 1 C s
155 -6.020880 6 C s 126 5.760671 5 C s
188 4.726045 7 C s 271 -4.636147 10 C s
304 -4.046156 11 C s 213 -3.844166 8 C s
130 -3.512273 5 C s 131 3.455404 5 C px
Vector 203 Occ=0.000000D+00 E= 1.146692D+00
MO Center= -5.6D-02, -1.1D+00, -8.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -15.886381 7 C s 155 15.447457 6 C s
242 -15.238667 9 C s 213 15.015169 8 C s
271 8.467476 10 C s 126 -7.676527 5 C s
214 -7.291452 8 C px 186 6.712289 7 C py
272 5.420353 10 C px 244 -5.141426 9 C py
Vector 204 Occ=0.000000D+00 E= 1.152776D+00
MO Center= -2.7D-01, -9.1D-01, 6.9D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 10.461147 13 O s 217 8.996502 8 C s
304 8.798297 11 C s 159 -8.381094 6 C s
272 -6.418819 10 C px 126 -5.533093 5 C s
271 5.411266 10 C s 128 5.013153 5 C py
189 -4.759929 7 C px 219 4.360804 8 C py
Vector 205 Occ=0.000000D+00 E= 1.164273D+00
MO Center= 4.2D-01, -2.7D-01, -1.0D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 13.402781 11 C s 213 -11.210136 8 C s
155 -11.089043 6 C s 271 -7.963667 10 C s
242 7.852555 9 C s 126 5.740781 5 C s
214 5.349121 8 C px 43 5.185099 2 C s
184 5.159966 7 C s 273 4.576303 10 C py
Vector 206 Occ=0.000000D+00 E= 1.173633D+00
MO Center= -1.5D+00, 5.0D-01, -1.8D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 11.908391 5 C s 242 10.370852 9 C s
213 -8.776211 8 C s 155 -8.289978 6 C s
217 7.240602 8 C s 39 5.607077 2 C s
160 -4.936439 6 C px 271 -4.646758 10 C s
244 4.598168 9 C py 159 -4.270489 6 C s
Vector 207 Occ=0.000000D+00 E= 1.177695D+00
MO Center= 2.5D-01, -1.7D+00, -1.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 10.751847 6 C s 184 -8.482350 7 C s
271 7.621329 10 C s 213 7.035594 8 C s
242 -6.188652 9 C s 333 -6.153446 12 O s
217 5.471202 8 C s 305 5.342777 11 C px
362 4.854228 13 O s 159 -4.330822 6 C s
Vector 208 Occ=0.000000D+00 E= 1.190901D+00
MO Center= -4.5D-01, -4.8D-01, -1.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 15.069556 6 C s 126 -12.208695 5 C s
242 -12.156790 9 C s 213 11.457029 8 C s
184 -11.283457 7 C s 271 9.656272 10 C s
157 -6.571520 6 C py 186 6.209533 7 C py
188 -5.773829 7 C s 214 -5.055188 8 C px
Vector 209 Occ=0.000000D+00 E= 1.197957D+00
MO Center= 2.3D-01, -1.1D+00, -3.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 21.075079 9 C s 155 -19.022045 6 C s
184 16.732123 7 C s 271 -14.506160 10 C s
213 -12.690622 8 C s 126 9.815943 5 C s
127 8.312586 5 C px 272 -8.148845 10 C px
243 -7.135166 9 C px 304 6.948129 11 C s
Vector 210 Occ=0.000000D+00 E= 1.201591D+00
MO Center= 8.7D-01, -2.1D-01, 6.9D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -6.616363 10 C s 242 6.540328 9 C s
184 5.822293 7 C s 213 5.090416 8 C s
155 -4.423619 6 C s 156 -4.331122 6 C px
243 -4.317320 9 C px 238 -3.708299 9 C s
273 -3.270062 10 C py 215 -3.100199 8 C py
Vector 211 Occ=0.000000D+00 E= 1.209294D+00
MO Center= -1.6D-02, -1.3D-01, -9.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -11.414543 9 C s 155 10.448500 6 C s
271 -6.510633 10 C s 272 6.464830 10 C px
128 -5.348847 5 C py 39 -5.209630 2 C s
304 -4.597590 11 C s 14 -4.539118 1 C s
43 4.432056 2 C s 126 -4.334475 5 C s
Vector 212 Occ=0.000000D+00 E= 1.221500D+00
MO Center= -1.3D+00, 6.8D-01, -2.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.378241 1 C s 43 -12.329146 2 C s
217 9.015730 8 C s 126 7.892085 5 C s
184 7.776638 7 C s 271 -6.276541 10 C s
273 -5.383444 10 C py 128 -5.220515 5 C py
159 -4.656899 6 C s 68 -4.528333 3 O s
Vector 213 Occ=0.000000D+00 E= 1.227008D+00
MO Center= 4.5D-01, 4.6D-01, 1.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 22.914874 5 C s 213 -23.019465 8 C s
184 17.629478 7 C s 273 -10.351328 10 C py
242 9.445859 9 C s 214 8.258509 8 C px
186 -8.024622 7 C py 244 7.962188 9 C py
271 -7.556055 10 C s 155 -6.881657 6 C s
Vector 214 Occ=0.000000D+00 E= 1.237423D+00
MO Center= -4.0D-01, 6.3D-01, 3.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.720765 1 C s 300 -8.609052 11 C s
126 7.731012 5 C s 43 -6.298306 2 C s
217 5.818208 8 C s 271 5.355388 10 C s
184 -5.059491 7 C s 44 4.841868 2 C px
213 -4.432839 8 C s 185 3.847190 7 C px
Vector 215 Occ=0.000000D+00 E= 1.237845D+00
MO Center= -4.8D-01, 2.3D-01, -6.9D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 25.101761 10 C s 126 -21.839416 5 C s
213 20.946805 8 C s 184 -20.505462 7 C s
155 17.795114 6 C s 242 -16.393830 9 C s
214 -9.026073 8 C px 127 -7.543545 5 C px
186 7.276706 7 C py 244 -7.259983 9 C py
Vector 216 Occ=0.000000D+00 E= 1.252318D+00
MO Center= -2.4D-01, 3.8D-01, -1.1D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 17.109666 5 C s 273 -13.745785 10 C py
300 -12.136867 11 C s 155 -9.402988 6 C s
213 -8.725001 8 C s 127 8.165347 5 C px
242 7.147685 9 C s 39 -6.960448 2 C s
302 -6.297358 11 C py 188 6.209026 7 C s
Vector 217 Occ=0.000000D+00 E= 1.269947D+00
MO Center= -4.2D-01, -1.4D-02, 3.1D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.671839 8 C s 126 5.066803 5 C s
217 -4.701560 8 C s 159 4.281082 6 C s
450 -4.200318 21 H s 10 -3.958828 1 C s
304 -3.859912 11 C s 300 -3.578076 11 C s
128 -3.416209 5 C py 188 3.027460 7 C s
Vector 218 Occ=0.000000D+00 E= 1.275464D+00
MO Center= 4.4D-01, 5.9D-01, 1.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 12.084550 7 C s 155 -8.892593 6 C s
271 -7.483145 10 C s 14 7.035279 1 C s
10 5.836722 1 C s 156 -5.676777 6 C px
188 -5.579643 7 C s 217 -5.481526 8 C s
185 -4.624899 7 C px 127 4.347731 5 C px
Vector 219 Occ=0.000000D+00 E= 1.287033D+00
MO Center= 2.2D-01, 4.6D-01, 2.3D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.262047 1 C s 242 8.090916 9 C s
43 -4.972603 2 C s 217 -4.996864 8 C s
44 4.966756 2 C px 155 -4.932158 6 C s
215 4.371942 8 C py 127 3.895252 5 C px
185 -3.795533 7 C px 39 -3.575605 2 C s
Vector 220 Occ=0.000000D+00 E= 1.299208D+00
MO Center= 1.1D-01, -3.4D-01, 1.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 14.080235 7 C s 304 -11.873759 11 C s
271 10.781499 10 C s 184 -8.335760 7 C s
128 7.005323 5 C py 277 -6.600864 10 C py
155 -5.923341 6 C s 213 5.741051 8 C s
219 -5.595017 8 C py 246 -5.574134 9 C s
Vector 221 Occ=0.000000D+00 E= 1.305230D+00
MO Center= 7.6D-01, 3.3D-01, 6.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.981961 5 C s 271 -8.801250 10 C s
39 -7.533917 2 C s 213 -7.258773 8 C s
215 7.147175 8 C py 244 6.583584 9 C py
242 5.746465 9 C s 188 5.585210 7 C s
272 5.507733 10 C px 185 -5.345023 7 C px
Vector 222 Occ=0.000000D+00 E= 1.320967D+00
MO Center= 6.3D-01, -4.0D-01, 1.5D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 20.016509 5 C s 271 -15.074307 10 C s
300 -14.931373 11 C s 217 -9.738199 8 C s
159 9.615896 6 C s 242 9.663473 9 C s
273 -8.160642 10 C py 14 -7.393820 1 C s
188 6.931694 7 C s 219 -6.078475 8 C py
Vector 223 Occ=0.000000D+00 E= 1.326178D+00
MO Center= 7.5D-01, 4.8D-01, 2.3D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 16.035789 5 C s 217 -5.921989 8 C s
271 -5.887235 10 C s 10 -4.305035 1 C s
101 -4.203560 4 O s 329 -4.129276 12 O s
159 4.078042 6 C s 128 -4.035497 5 C py
242 -3.899923 9 C s 155 -3.668281 6 C s
Vector 224 Occ=0.000000D+00 E= 1.335356D+00
MO Center= 8.7D-01, 5.2D-01, 2.7D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.120360 6 C s 184 -10.985435 7 C s
213 8.496734 8 C s 39 -6.219195 2 C s
43 -6.093438 2 C s 14 5.412381 1 C s
127 -4.989162 5 C px 128 -4.566078 5 C py
186 4.043172 7 C py 304 -3.876713 11 C s
Vector 225 Occ=0.000000D+00 E= 1.342682D+00
MO Center= 2.9D-02, 3.7D-01, 2.1D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -19.780550 10 C s 126 18.754304 5 C s
184 16.278994 7 C s 127 15.829724 5 C px
273 -12.946762 10 C py 213 -12.341970 8 C s
155 -12.071880 6 C s 39 8.121962 2 C s
97 7.718428 4 O s 156 -7.620986 6 C px
Vector 226 Occ=0.000000D+00 E= 1.355318D+00
MO Center= -1.0D+00, 6.0D-01, -3.1D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 6.379318 10 C s 39 -5.023573 2 C s
304 -4.226482 11 C s 159 4.028328 6 C s
217 -3.988379 8 C s 14 -3.676285 1 C s
127 -3.519895 5 C px 131 -3.515375 5 C px
126 -3.446725 5 C s 10 -3.123219 1 C s
Vector 227 Occ=0.000000D+00 E= 1.357756D+00
MO Center= 9.2D-01, 5.3D-01, 1.5D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.251218 7 C s 188 -4.696950 7 C s
156 -4.071975 6 C px 97 -4.047789 4 O s
213 3.962672 8 C s 217 -3.957236 8 C s
304 3.868226 11 C s 155 3.699761 6 C s
242 -3.445724 9 C s 244 -3.317150 9 C py
Vector 228 Occ=0.000000D+00 E= 1.366469D+00
MO Center= 1.4D+00, 6.0D-01, 3.3D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -11.911729 9 C s 213 11.608450 8 C s
155 -7.545116 6 C s 14 -6.118201 1 C s
43 5.370515 2 C s 244 -5.219797 9 C py
10 -4.884396 1 C s 300 4.571358 11 C s
39 -3.752460 2 C s 215 -3.770012 8 C py
Vector 229 Occ=0.000000D+00 E= 1.374184D+00
MO Center= 7.3D-01, 4.9D-01, 1.4D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 11.118013 10 C s 155 -5.962556 6 C s
300 -5.202910 11 C s 156 -4.698488 6 C px
39 4.453497 2 C s 185 -4.435772 7 C px
217 -3.810793 8 C s 242 -3.620479 9 C s
184 3.470889 7 C s 159 3.233794 6 C s
Vector 230 Occ=0.000000D+00 E= 1.385607D+00
MO Center= 7.8D-01, 6.4D-02, 1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 10.338298 7 C s 215 10.023893 8 C py
213 -9.693774 8 C s 185 -9.592724 7 C px
156 -9.186256 6 C px 244 8.397557 9 C py
242 8.151029 9 C s 273 -8.101295 10 C py
217 -7.536896 8 C s 159 6.684329 6 C s
Vector 231 Occ=0.000000D+00 E= 1.401647D+00
MO Center= 4.4D-01, 2.0D-01, 1.4D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 19.437678 10 C s 242 -13.847254 9 C s
155 -13.280538 6 C s 126 7.772387 5 C s
217 -7.097921 8 C s 243 6.496223 9 C px
273 6.172577 10 C py 101 -5.540029 4 O s
128 5.416129 5 C py 188 -5.166216 7 C s
Vector 232 Occ=0.000000D+00 E= 1.410469D+00
MO Center= 8.4D-02, -1.1D-02, 9.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.354281 7 C s 39 -7.047423 2 C s
128 -4.600582 5 C py 188 -4.353327 7 C s
271 4.323165 10 C s 272 4.126971 10 C px
14 4.000559 1 C s 248 3.633358 9 C py
217 -3.488844 8 C s 180 -3.253704 7 C s
Vector 233 Occ=0.000000D+00 E= 1.417717D+00
MO Center= -4.1D-01, 9.2D-01, -9.6D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 13.162560 8 C s 155 11.649446 6 C s
242 -11.264852 9 C s 39 8.524332 2 C s
184 -6.756446 7 C s 186 6.486112 7 C py
128 -6.121069 5 C py 272 5.709188 10 C px
43 -5.284092 2 C s 157 -5.232357 6 C py
Vector 234 Occ=0.000000D+00 E= 1.424784D+00
MO Center= 2.6D-01, -8.3D-02, 4.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 12.757263 8 C s 242 -11.906534 9 C s
126 10.893603 5 C s 184 -10.362822 7 C s
214 -5.660980 8 C px 272 4.493295 10 C px
39 -3.559785 2 C s 186 3.433122 7 C py
218 -3.093403 8 C px 273 -3.019822 10 C py
Vector 235 Occ=0.000000D+00 E= 1.432128D+00
MO Center= -1.5D+00, 7.6D-01, 2.9D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 7.211710 8 C s 271 -5.926841 10 C s
10 5.301469 1 C s 272 -5.267096 10 C px
14 5.169487 1 C s 126 4.790508 5 C s
184 -3.734686 7 C s 358 3.218050 13 O s
243 -3.192054 9 C px 39 -3.050793 2 C s
Vector 236 Occ=0.000000D+00 E= 1.434382D+00
MO Center= -1.6D+00, 4.8D-01, 4.5D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -9.453563 8 C s 184 8.811010 7 C s
271 7.202092 10 C s 273 5.562435 10 C py
217 4.938793 8 C s 127 -4.905427 5 C px
128 4.349320 5 C py 97 -4.200519 4 O s
186 -3.924466 7 C py 215 -3.910754 8 C py
Vector 237 Occ=0.000000D+00 E= 1.444011D+00
MO Center= 7.7D-01, 4.4D-01, 1.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.546580 6 C s 184 -7.118841 7 C s
242 -5.962044 9 C s 218 -5.788286 8 C px
43 -5.623405 2 C s 185 5.506588 7 C px
156 5.474702 6 C px 14 4.587685 1 C s
213 -4.204084 8 C s 217 4.122399 8 C s
Vector 238 Occ=0.000000D+00 E= 1.452543D+00
MO Center= -5.5D-01, 3.1D-01, 1.5D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 11.915414 8 C s 242 -9.572688 9 C s
39 -8.888421 2 C s 43 -8.354188 2 C s
14 8.110957 1 C s 271 7.775339 10 C s
300 -7.174658 11 C s 159 -6.719581 6 C s
213 6.193616 8 C s 272 6.057384 10 C px
Vector 239 Occ=0.000000D+00 E= 1.456311D+00
MO Center= -1.0D+00, 6.3D-01, 1.1D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 7.812959 9 C s 43 -6.505115 2 C s
39 -6.449525 2 C s 272 -6.470465 10 C px
300 6.249279 11 C s 14 5.335192 1 C s
10 4.699360 1 C s 127 -3.964134 5 C px
128 3.870408 5 C py 243 -3.806736 9 C px
Vector 240 Occ=0.000000D+00 E= 1.468279D+00
MO Center= -1.6D+00, 7.2D-01, -9.3D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 7.234461 10 C s 68 6.324267 3 O s
242 -4.579853 9 C s 40 -4.406068 2 C px
6 -4.252516 1 C s 304 4.130236 11 C s
215 -3.899390 8 C py 126 3.870702 5 C s
10 3.697292 1 C s 29 -3.462320 1 C dzz
Vector 241 Occ=0.000000D+00 E= 1.483095D+00
MO Center= 1.6D-01, 4.2D-01, 1.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 7.504748 9 C s 128 -6.941686 5 C py
39 -6.377868 2 C s 271 -6.406809 10 C s
184 -6.194932 7 C s 126 -5.487390 5 C s
215 5.137276 8 C py 156 -4.606021 6 C px
157 -4.240947 6 C py 185 -4.251358 7 C px
Vector 242 Occ=0.000000D+00 E= 1.517132D+00
MO Center= 4.1D-01, 6.3D-01, 2.6D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 29.326111 5 C s 271 -25.449909 10 C s
155 -23.373996 6 C s 242 14.394313 9 C s
184 12.337904 7 C s 213 -10.403317 8 C s
304 -8.891288 11 C s 188 8.605453 7 C s
159 8.321342 6 C s 190 -7.646287 7 C py
Vector 243 Occ=0.000000D+00 E= 1.519898D+00
MO Center= 3.5D-02, 5.7D-01, -4.1D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 14.381189 5 C s 271 -12.967723 10 C s
300 11.600119 11 C s 39 11.100903 2 C s
14 -10.586950 1 C s 242 8.658532 9 C s
155 -8.432076 6 C s 43 8.212496 2 C s
101 -7.427860 4 O s 10 -6.140863 1 C s
Vector 244 Occ=0.000000D+00 E= 1.524287D+00
MO Center= 9.4D-01, 1.4D+00, 3.2D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 12.620501 7 C s 155 -11.161121 6 C s
213 -10.691220 8 C s 126 9.773956 5 C s
271 -7.035867 10 C s 272 6.558361 10 C px
128 -5.795422 5 C py 304 4.927558 11 C s
39 4.578674 2 C s 131 -4.141115 5 C px
Vector 245 Occ=0.000000D+00 E= 1.545676D+00
MO Center= 2.1D-01, -3.1D-01, 5.9D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 18.533766 5 C s 271 -11.357213 10 C s
300 9.591024 11 C s 273 -7.060335 10 C py
128 -6.726077 5 C py 362 -6.630765 13 O s
10 -6.372151 1 C s 272 6.164744 10 C px
301 -5.272377 11 C px 329 5.206442 12 O s
Vector 246 Occ=0.000000D+00 E= 1.554735D+00
MO Center= -1.5D-01, -8.5D-02, -1.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 20.771481 5 C s 271 -18.519822 10 C s
242 16.492070 9 C s 213 -12.215931 8 C s
155 -11.600681 6 C s 273 -11.230619 10 C py
184 11.027570 7 C s 127 10.950569 5 C px
10 8.855748 1 C s 14 5.993898 1 C s
Vector 247 Occ=0.000000D+00 E= 1.561189D+00
MO Center= 2.1D-01, 6.5D-01, 8.3D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 11.541773 5 C s 271 -10.302160 10 C s
188 9.452202 7 C s 272 9.462774 10 C px
304 -7.841492 11 C s 128 -6.597666 5 C py
39 6.337382 2 C s 10 -6.142296 1 C s
160 -5.739107 6 C px 217 5.626247 8 C s
Vector 248 Occ=0.000000D+00 E= 1.566419D+00
MO Center= -1.4D+00, 4.0D-01, 2.7D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.883398 1 C s 43 -10.613729 2 C s
155 10.120038 6 C s 217 9.718741 8 C s
272 7.764528 10 C px 128 -7.541451 5 C py
159 -6.526523 6 C s 160 -5.505002 6 C px
127 -4.241801 5 C px 131 4.019760 5 C px
Vector 249 Occ=0.000000D+00 E= 1.587464D+00
MO Center= 3.9D-01, -4.0D-01, 1.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 15.573862 9 C s 217 15.223509 8 C s
213 -11.391793 8 C s 273 10.943301 10 C py
159 -10.581513 6 C s 160 -9.563144 6 C px
184 8.592721 7 C s 14 -7.884130 1 C s
128 6.916037 5 C py 127 -6.765288 5 C px
Vector 250 Occ=0.000000D+00 E= 1.606037D+00
MO Center= -9.7D-01, 4.9D-02, 7.0D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 14.200856 10 C px 128 -12.345919 5 C py
126 11.662543 5 C s 242 -8.208383 9 C s
39 -8.056045 2 C s 273 -7.980820 10 C py
14 -7.547471 1 C s 271 -7.331786 10 C s
243 6.559416 9 C px 217 -6.197324 8 C s
Vector 251 Occ=0.000000D+00 E= 1.632780D+00
MO Center= -5.0D-01, -4.2D-01, -1.7D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 18.140263 6 C s 126 -14.355567 5 C s
184 -12.929153 7 C s 242 -12.591298 9 C s
213 10.806305 8 C s 271 8.249491 10 C s
10 8.023858 1 C s 127 -7.978098 5 C px
97 -7.444305 4 O s 272 6.421103 10 C px
Vector 252 Occ=0.000000D+00 E= 1.645897D+00
MO Center= 2.8D-01, -8.9D-01, -1.1D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.301202 1 C s 271 -4.569354 10 C s
300 4.431651 11 C s 97 -3.303340 4 O s
184 -3.271737 7 C s 329 3.153563 12 O s
101 -2.921082 4 O s 40 2.827285 2 C px
302 2.643115 11 C py 14 -2.398787 1 C s
Vector 253 Occ=0.000000D+00 E= 1.657013D+00
MO Center= 1.0D+00, -9.3D-01, -5.6D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 10.470534 10 C px 242 -9.168088 9 C s
271 8.791493 10 C s 128 -8.710989 5 C py
243 7.573604 9 C px 155 7.370372 6 C s
126 -5.959947 5 C s 300 -5.546624 11 C s
157 -5.422120 6 C py 213 5.139643 8 C s
Vector 254 Occ=0.000000D+00 E= 1.675869D+00
MO Center= 4.8D-01, 4.0D-01, 1.6D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.105049 5 C s 271 -10.968039 10 C s
272 7.201603 10 C px 128 -5.490858 5 C py
302 4.868045 11 C py 10 -3.709578 1 C s
184 3.573679 7 C s 39 3.411515 2 C s
329 3.146930 12 O s 242 -2.847527 9 C s
Vector 255 Occ=0.000000D+00 E= 1.691541D+00
MO Center= 9.3D-01, 5.4D-01, 2.6D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
273 7.517799 10 C py 14 -5.103497 1 C s
128 5.125488 5 C py 43 5.064507 2 C s
127 -4.887100 5 C px 271 4.471642 10 C s
156 4.410081 6 C px 126 -4.270262 5 C s
300 4.246055 11 C s 185 2.923406 7 C px
Vector 256 Occ=0.000000D+00 E= 1.711148D+00
MO Center= -1.1D+00, 4.1D-01, -6.7D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.353395 2 C s 126 6.984452 5 C s
101 -6.816253 4 O s 10 -6.066303 1 C s
35 -4.896640 2 C s 304 -4.847340 11 C s
6 4.811981 1 C s 188 4.674962 7 C s
14 3.924643 1 C s 58 -3.802400 2 C dzz
Vector 257 Occ=0.000000D+00 E= 1.732278D+00
MO Center= -6.5D-01, 2.1D-01, 2.0D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 11.557066 5 C s 271 -8.748330 10 C s
217 6.723997 8 C s 184 6.686504 7 C s
155 -6.261794 6 C s 160 -6.100771 6 C px
242 5.462016 9 C s 39 4.864534 2 C s
127 4.517186 5 C px 188 4.499938 7 C s
Vector 258 Occ=0.000000D+00 E= 1.770356D+00
MO Center= 6.9D-01, 5.9D-01, 2.2D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 -5.759933 5 C px 39 5.534927 2 C s
273 4.769045 10 C py 101 -4.551658 4 O s
97 -4.163308 4 O s 155 3.588682 6 C s
14 -3.533079 1 C s 43 3.413620 2 C s
300 2.866677 11 C s 98 -2.780510 4 O px
Vector 259 Occ=0.000000D+00 E= 1.785684D+00
MO Center= -6.3D-01, -2.1D-01, -8.1D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 4.069498 10 C s 43 -2.983144 2 C s
155 2.545001 6 C s 128 2.367203 5 C py
10 2.272987 1 C s 169 -2.035587 6 C dxx
14 1.960652 1 C s 101 -1.955407 4 O s
213 1.805476 8 C s 304 -1.720034 11 C s
Vector 260 Occ=0.000000D+00 E= 1.830678D+00
MO Center= -1.0D+00, 7.3D-01, -3.2D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 5.716066 9 C s 272 -5.108287 10 C px
128 4.045003 5 C py 271 -3.308579 10 C s
243 -2.846186 9 C px 126 2.807631 5 C s
39 -2.731072 2 C s 301 2.421803 11 C px
6 -2.345219 1 C s 14 2.354836 1 C s
Vector 261 Occ=0.000000D+00 E= 1.855929D+00
MO Center= -2.8D-01, -1.1D+00, -9.1D-03, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.079884 5 C s 155 -4.619596 6 C s
128 4.461249 5 C py 217 3.917580 8 C s
39 3.282987 2 C s 157 3.167174 6 C py
159 -2.921551 6 C s 14 -2.804640 1 C s
300 2.807872 11 C s 362 -2.790300 13 O s
Vector 262 Occ=0.000000D+00 E= 1.890865D+00
MO Center= -6.1D-01, -3.0D-01, -2.6D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.278520 4 O s 217 5.242071 8 C s
126 -4.375948 5 C s 160 -3.915472 6 C px
450 -3.790275 21 H s 188 3.726846 7 C s
271 3.553724 10 C s 362 3.495606 13 O s
300 -3.297845 11 C s 43 -3.140567 2 C s
Vector 263 Occ=0.000000D+00 E= 1.927649D+00
MO Center= 1.6D+00, 1.9D-01, 2.5D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 7.226358 10 C px 128 -6.192701 5 C py
126 5.977292 5 C s 273 -4.637980 10 C py
185 -4.270338 7 C px 242 -4.253601 9 C s
271 -4.199745 10 C s 156 -4.083743 6 C px
213 4.084320 8 C s 243 3.956358 9 C px
Vector 264 Occ=0.000000D+00 E= 1.956668D+00
MO Center= 7.4D-01, -3.8D-01, -6.4D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 5.696551 9 C s 215 3.516100 8 C py
273 -3.406920 10 C py 185 -3.174164 7 C px
228 3.032401 8 C dxy 213 -2.975753 8 C s
155 -2.819011 6 C s 244 2.577359 9 C py
317 -2.444018 11 C dyy 314 -2.376540 11 C dxx
Vector 265 Occ=0.000000D+00 E= 1.983040D+00
MO Center= 1.2D+00, -6.1D-01, 1.0D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 8.086878 9 C s 213 -5.645139 8 C s
271 -5.466186 10 C s 257 5.393914 9 C dxy
286 4.107803 10 C dxy 273 -3.482620 10 C py
228 3.249276 8 C dxy 126 3.120292 5 C s
244 3.095746 9 C py 230 -2.662723 8 C dyy
Vector 266 Occ=0.000000D+00 E= 2.026581D+00
MO Center= 1.5D+00, 1.4D+00, 4.4D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 13.132426 7 C s 155 -10.421420 6 C s
213 -9.977908 8 C s 242 7.999192 9 C s
199 -5.986734 7 C dxy 127 5.228388 5 C px
170 -5.114752 6 C dxy 214 5.119032 8 C px
156 -4.730917 6 C px 272 -4.701390 10 C px
Vector 267 Occ=0.000000D+00 E= 2.040823D+00
MO Center= 1.6D+00, -1.3D-01, 1.0D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 5.083321 8 C s 286 3.250802 10 C dxy
213 2.975518 8 C s 159 -2.936571 6 C s
155 -2.852364 6 C s 256 -2.655759 9 C dxx
257 2.339465 9 C dxy 160 -2.257449 6 C px
230 2.171017 8 C dyy 128 2.091153 5 C py
Vector 268 Occ=0.000000D+00 E= 2.043179D+00
MO Center= -9.7D-01, 8.2D-01, -2.1D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.269651 6 C s 128 -4.938162 5 C py
242 -4.910645 9 C s 213 4.651692 8 C s
272 3.740053 10 C px 126 -3.704020 5 C s
157 -3.235598 6 C py 184 -3.123185 7 C s
304 -2.977221 11 C s 186 2.310330 7 C py
Vector 269 Occ=0.000000D+00 E= 2.076017D+00
MO Center= -1.0D+00, -2.0D-01, -2.2D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 1.997226 10 C dxx 271 1.877643 10 C s
213 1.727184 8 C s 143 -1.634604 5 C dyy
362 -1.577084 13 O s 128 1.458225 5 C py
242 -1.456707 9 C s 101 1.409870 4 O s
316 1.384729 11 C dxz 184 -1.297885 7 C s
Vector 270 Occ=0.000000D+00 E= 2.092875D+00
MO Center= 3.8D-01, -5.8D-01, 1.6D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 8.418561 6 C s 213 7.439379 8 C s
184 -7.331945 7 C s 242 -7.022820 9 C s
300 6.082638 11 C s 127 -5.178156 5 C px
288 4.526323 10 C dyy 238 -4.491780 9 C s
285 4.462300 10 C dxx 272 4.382755 10 C px
Vector 271 Occ=0.000000D+00 E= 2.125594D+00
MO Center= -1.1D+00, 2.1D-01, -3.2D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.156969 8 C s 97 4.895615 4 O s
160 -4.113688 6 C px 101 3.576269 4 O s
159 -3.378072 6 C s 10 -3.280264 1 C s
188 2.692574 7 C s 54 2.667343 2 C dxy
99 2.392999 4 O py 126 2.387582 5 C s
Vector 272 Occ=0.000000D+00 E= 2.164807D+00
MO Center= -2.9D-01, -6.1D-01, 1.5D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
273 4.805257 10 C py 271 4.670699 10 C s
128 4.582777 5 C py 439 4.132511 20 H s
288 4.094328 10 C dyy 127 -3.868189 5 C px
259 -3.832792 9 C dyy 126 -3.535652 5 C s
227 3.218674 8 C dxx 140 -2.953277 5 C dxx
Vector 273 Occ=0.000000D+00 E= 2.202621D+00
MO Center= 2.6D-01, -1.8D+00, -1.2D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 3.294419 11 C s 97 3.056350 4 O s
273 2.996033 10 C py 127 -2.388997 5 C px
131 -2.362197 5 C px 140 -2.251130 5 C dxx
172 2.196489 6 C dyy 288 2.143051 10 C dyy
122 -2.121590 5 C s 40 -2.109730 2 C px
Vector 274 Occ=0.000000D+00 E= 2.209989D+00
MO Center= 3.7D-01, 3.7D-01, 2.9D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 5.634759 6 C s 180 -5.544648 7 C s
409 -5.391464 17 H s 169 5.329268 6 C dxx
201 -5.085700 7 C dyy 419 4.895955 18 H s
172 4.698044 6 C dyy 97 4.633525 4 O s
126 3.985685 5 C s 257 -3.974684 9 C dxy
Vector 275 Occ=0.000000D+00 E= 2.272340D+00
MO Center= 8.0D-01, 3.7D-01, 3.3D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 10.157408 8 C dxx 429 -9.058183 19 H s
209 7.499562 8 C s 439 6.639214 20 H s
259 -6.220363 9 C dyy 238 -5.520602 9 C s
201 -5.451067 7 C dyy 419 4.922684 18 H s
180 -4.865054 7 C s 213 -4.676116 8 C s
Vector 276 Occ=0.000000D+00 E= 2.292067D+00
MO Center= 2.5D-02, 4.2D-02, 2.1D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
419 -6.998034 18 H s 201 6.758243 7 C dyy
227 -6.306854 8 C dxx 180 5.790883 7 C s
429 5.415365 19 H s 43 5.318728 2 C s
209 -4.954931 8 C s 199 4.634003 7 C dxy
14 -4.418043 1 C s 151 -4.416232 6 C s
Vector 277 Occ=0.000000D+00 E= 2.379777D+00
MO Center= 5.0D-01, -2.7D-01, 2.4D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 10.899155 6 C dxy 419 -9.918190 18 H s
184 -9.480949 7 C s 199 9.407321 7 C dxy
409 8.948384 17 H s 227 -8.450806 8 C dxx
429 8.230801 19 H s 201 7.759329 7 C dyy
213 7.286109 8 C s 257 -7.026863 9 C dxy
Vector 278 Occ=0.000000D+00 E= 2.398854D+00
MO Center= -3.8D-01, -1.3D+00, 8.8D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 11.499533 13 O s 449 -6.102496 21 H s
97 -4.961231 4 O s 360 4.723204 13 O py
242 4.632427 9 C s 213 -3.701679 8 C s
271 3.604268 10 C s 439 3.531130 20 H s
227 3.216188 8 C dxx 429 -3.173977 19 H s
Vector 279 Occ=0.000000D+00 E= 2.455283D+00
MO Center= -4.3D-01, -3.0D-01, 1.5D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.188816 5 C s 213 -7.243583 8 C s
184 7.170983 7 C s 170 -6.451077 6 C dxy
199 -5.504089 7 C dxy 419 5.269540 18 H s
257 5.116580 9 C dxy 155 -5.036553 6 C s
429 -4.885401 19 H s 409 -4.802696 17 H s
Vector 280 Occ=0.000000D+00 E= 2.478678D+00
MO Center= -1.3D-01, -8.9D-01, 1.3D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 5.882829 9 C dxy 286 5.806651 10 C dxy
358 4.603300 13 O s 242 3.659054 9 C s
439 3.536597 20 H s 14 3.334137 1 C s
126 -3.330922 5 C s 301 2.678067 11 C px
97 2.604271 4 O s 98 2.590909 4 O px
Vector 281 Occ=0.000000D+00 E= 2.507234D+00
MO Center= -1.1D+00, 4.0D-01, -6.0D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.305595 4 O s 155 -8.800729 6 C s
358 7.391382 13 O s 127 6.453282 5 C px
170 -5.276235 6 C dxy 184 5.103099 7 C s
409 -5.104234 17 H s 242 5.040091 9 C s
273 -4.666885 10 C py 140 -4.299530 5 C dxx
Vector 282 Occ=0.000000D+00 E= 2.587267D+00
MO Center= -6.4D-01, 3.8D-01, -7.0D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.473204 3 O s 329 5.332718 12 O s
242 4.449264 9 C s 213 -3.787484 8 C s
217 -3.734307 8 C s 227 3.418985 8 C dxx
184 3.350917 7 C s 238 -3.091770 9 C s
35 -3.075270 2 C s 155 -3.090599 6 C s
Vector 283 Occ=0.000000D+00 E= 2.618143D+00
MO Center= 1.1D-01, -1.0D+00, -4.8D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 8.965163 12 O s 68 -6.711826 3 O s
43 -4.866379 2 C s 126 4.516964 5 C s
213 -4.003627 8 C s 14 3.974704 1 C s
227 3.756577 8 C dxx 302 3.749191 11 C py
439 3.642052 20 H s 257 3.435054 9 C dxy
Vector 284 Occ=0.000000D+00 E= 2.635181D+00
MO Center= -1.3D+00, 6.1D-01, -1.9D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.295982 3 O s 155 3.319299 6 C s
358 -3.168323 13 O s 14 3.119814 1 C s
170 2.919028 6 C dxy 272 2.866811 10 C px
242 -2.839099 9 C s 141 2.808739 5 C dxy
140 2.525005 5 C dxx 409 2.479337 17 H s
Vector 285 Occ=0.000000D+00 E= 2.665993D+00
MO Center= 5.8D-01, -9.2D-01, -8.7D-03, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 5.921524 12 O s 126 4.107505 5 C s
314 -3.455060 11 C dxx 217 3.163722 8 C s
140 -3.119198 5 C dxx 296 -2.859327 11 C s
331 2.720157 12 O py 159 -2.443687 6 C s
242 -2.410157 9 C s 301 -2.327625 11 C px
Vector 286 Occ=0.000000D+00 E= 2.684280D+00
MO Center= 1.4D+00, -2.5D-01, 1.3D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 -2.622386 12 O s 217 -2.521732 8 C s
14 2.473834 1 C s 314 2.311561 11 C dxx
126 -2.290637 5 C s 286 2.086716 10 C dxy
44 1.838176 2 C px 257 1.775486 9 C dxy
429 -1.723201 19 H s 302 -1.710741 11 C py
Vector 287 Occ=0.000000D+00 E= 2.710718D+00
MO Center= -4.6D-01, -1.1D+00, 7.0D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
450 4.221368 21 H s 315 -4.175684 11 C dxy
304 4.123786 11 C s 362 -3.741636 13 O s
188 -3.296348 7 C s 449 -2.806193 21 H s
68 2.425647 3 O s 285 -2.175804 10 C dxx
141 2.120694 5 C dxy 242 -2.000112 9 C s
Vector 288 Occ=0.000000D+00 E= 2.778168D+00
MO Center= -2.4D+00, 2.3D-01, 1.2D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 3.029766 8 C s 358 -2.864468 13 O s
304 -2.820824 11 C s 379 -2.750178 14 H s
188 2.672538 7 C s 362 2.573501 13 O s
131 2.380043 5 C px 130 -2.099280 5 C s
160 -1.950917 6 C px 389 1.948169 15 H s
Vector 289 Occ=0.000000D+00 E= 2.825428D+00
MO Center= 1.8D+00, 1.0D+00, 3.4D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 1.908677 8 C s 159 -1.257918 6 C s
160 -1.264172 6 C px 183 -1.164508 7 C pz
39 -1.069591 2 C s 179 0.869404 7 C pz
241 0.863143 9 C pz 161 -0.807509 6 C py
131 0.800244 5 C px 189 -0.777700 7 C px
Vector 290 Occ=0.000000D+00 E= 2.835380D+00
MO Center= -1.9D-01, 6.1D-01, -5.8D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 5.817982 8 C s 159 -4.086733 6 C s
14 3.604805 1 C s 160 -3.257495 6 C px
131 3.172119 5 C px 97 -2.975101 4 O s
43 -2.489249 2 C s 399 -2.406892 16 H s
189 -2.360004 7 C px 130 -2.200706 5 C s
Vector 291 Occ=0.000000D+00 E= 2.844713D+00
MO Center= -3.3D-01, 8.0D-01, -1.7D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.786445 8 C s 159 -4.702748 6 C s
43 -3.869986 2 C s 160 -3.493517 6 C px
189 -2.908570 7 C px 399 -2.753744 16 H s
14 2.618270 1 C s 190 2.537098 7 C py
161 -2.130515 6 C py 213 2.054451 8 C s
Vector 292 Occ=0.000000D+00 E= 2.864329D+00
MO Center= 4.4D-01, -3.9D-01, 2.0D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 3.748547 8 C s 43 -3.343762 2 C s
14 3.199643 1 C s 358 2.756418 13 O s
450 -2.363402 21 H s 155 2.271933 6 C s
188 2.208213 7 C s 429 2.102792 19 H s
304 -2.045256 11 C s 273 -1.895183 10 C py
Vector 293 Occ=0.000000D+00 E= 2.871059D+00
MO Center= 1.7D+00, 9.0D-01, 2.7D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 4.583668 8 C s 188 4.478443 7 C s
97 -3.616562 4 O s 271 3.378483 10 C s
429 3.151601 19 H s 304 -3.117517 11 C s
127 -2.879930 5 C px 419 2.631027 18 H s
409 2.479064 17 H s 160 -2.324891 6 C px
Vector 294 Occ=0.000000D+00 E= 2.898508D+00
MO Center= -2.1D-01, -7.1D-01, 1.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
450 3.075847 21 H s 39 -2.255719 2 C s
14 -2.146303 1 C s 217 -2.147780 8 C s
101 2.124833 4 O s 358 -2.090137 13 O s
126 -1.929386 5 C s 188 -1.936962 7 C s
399 -1.598016 16 H s 304 1.429371 11 C s
Vector 295 Occ=0.000000D+00 E= 2.912742D+00
MO Center= -1.0D+00, 5.7D-01, -2.1D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
450 2.187485 21 H s 188 -1.826692 7 C s
217 -1.631774 8 C s 271 -1.560379 10 C s
126 1.542598 5 C s 97 1.501416 4 O s
304 1.475481 11 C s 43 1.462995 2 C s
160 1.451246 6 C px 103 1.293019 4 O py
Vector 296 Occ=0.000000D+00 E= 2.929750D+00
MO Center= 2.0D-01, -4.1D-01, -5.2D-03, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 5.140930 8 C s 160 -3.253444 6 C px
188 2.749988 7 C s 155 2.693546 6 C s
159 -2.446285 6 C s 14 2.421549 1 C s
101 2.402947 4 O s 131 2.340928 5 C px
130 -2.102741 5 C s 39 -2.090178 2 C s
Vector 297 Occ=0.000000D+00 E= 2.974838D+00
MO Center= -1.2D+00, 3.2D-01, -1.3D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.457691 1 C s 43 -5.317805 2 C s
97 -2.902237 4 O s 39 2.541842 2 C s
44 2.287775 2 C px 68 -2.162938 3 O s
389 1.998642 15 H s 399 1.956027 16 H s
6 -1.754783 1 C s 188 -1.506338 7 C s
Vector 298 Occ=0.000000D+00 E= 2.989227D+00
MO Center= -4.8D-01, 3.0D-01, 1.9D-03, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.168634 2 C s 14 -6.500774 1 C s
131 2.476136 5 C px 68 2.214362 3 O s
184 -2.168362 7 C s 419 -2.117273 18 H s
188 1.841911 7 C s 130 -1.709064 5 C s
6 1.586612 1 C s 213 1.459141 8 C s
Vector 299 Occ=0.000000D+00 E= 3.001578D+00
MO Center= 1.5D+00, 5.9D-01, 2.8D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 5.162462 10 C s 126 -4.294541 5 C s
273 3.251269 10 C py 127 -3.090356 5 C px
429 -2.890244 19 H s 419 2.772724 18 H s
409 2.720097 17 H s 439 -2.507320 20 H s
156 2.342832 6 C px 244 -2.313870 9 C py
Vector 300 Occ=0.000000D+00 E= 3.066086D+00
MO Center= 1.4D+00, 7.2D-01, 2.9D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.760806 6 C s 242 3.514898 9 C s
409 2.806663 17 H s 244 2.782956 9 C py
184 -2.657689 7 C s 97 2.641825 4 O s
157 -2.249106 6 C py 273 -2.256225 10 C py
271 -1.997727 10 C s 156 1.917753 6 C px
Vector 301 Occ=0.000000D+00 E= 3.087087D+00
MO Center= -2.7D-01, 6.2D-01, 7.7D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.292509 5 C s 217 5.272897 8 C s
97 4.800321 4 O s 155 -4.743949 6 C s
68 -3.946761 3 O s 184 3.618958 7 C s
188 3.247353 7 C s 160 -3.167227 6 C px
10 -3.044182 1 C s 101 -2.896472 4 O s
Vector 302 Occ=0.000000D+00 E= 3.092082D+00
MO Center= 9.9D-01, 4.3D-01, 2.6D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 4.987925 9 C s 213 -3.649945 8 C s
439 3.505507 20 H s 155 3.344065 6 C s
217 -3.070286 8 C s 244 2.847726 9 C py
409 2.599424 17 H s 429 -2.530416 19 H s
214 2.467091 8 C px 157 -2.371618 6 C py
Vector 303 Occ=0.000000D+00 E= 3.130232D+00
MO Center= -1.1D+00, 9.6D-01, -2.0D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.104359 3 O s 72 -3.418655 3 O s
10 -2.920441 1 C s 43 2.750539 2 C s
379 2.682719 14 H s 389 2.657987 15 H s
39 2.059940 2 C s 217 1.938662 8 C s
242 1.465711 9 C s 184 1.428520 7 C s
Vector 304 Occ=0.000000D+00 E= 3.138244D+00
MO Center= -2.0D-02, 7.4D-01, 6.2D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.609518 4 O s 39 -2.206953 2 C s
68 1.875925 3 O s 155 -1.721492 6 C s
131 -1.699282 5 C px 43 -1.602712 2 C s
379 1.577498 14 H s 72 -1.392082 3 O s
101 1.248338 4 O s 127 1.193737 5 C px
Vector 305 Occ=0.000000D+00 E= 3.156096D+00
MO Center= -2.7D+00, 6.1D-01, -5.3D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
389 2.541118 15 H s 155 1.769163 6 C s
213 1.670756 8 C s 39 -1.099611 2 C s
27 -1.083668 1 C dyy 242 -1.072534 9 C s
379 -1.049409 14 H s 128 -1.023747 5 C py
10 -0.996947 1 C s 272 0.972710 10 C px
Vector 306 Occ=0.000000D+00 E= 3.162936D+00
MO Center= 3.8D-01, 3.7D-01, 2.1D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.496134 5 C s 97 6.002704 4 O s
242 5.522313 9 C s 155 -5.163011 6 C s
213 -4.587420 8 C s 271 -3.810404 10 C s
184 3.743522 7 C s 127 2.604219 5 C px
68 -2.559725 3 O s 101 -2.399943 4 O s
Vector 307 Occ=0.000000D+00 E= 3.175165D+00
MO Center= 1.3D+00, 5.8D-01, 2.5D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.289606 5 C s 68 -1.641828 3 O s
43 -1.586050 2 C s 273 -1.230945 10 C py
131 -1.199844 5 C px 242 1.124274 9 C s
213 -1.096330 8 C s 101 -1.044178 4 O s
155 -1.044472 6 C s 127 0.983274 5 C px
Vector 308 Occ=0.000000D+00 E= 3.185238D+00
MO Center= -4.5D-01, 7.3D-01, 1.1D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.922981 2 C s 68 3.573511 3 O s
10 3.418253 1 C s 39 2.542088 2 C s
127 2.370974 5 C px 379 -2.197694 14 H s
358 2.142304 13 O s 217 -2.037254 8 C s
40 2.011750 2 C px 97 1.969813 4 O s
Vector 309 Occ=0.000000D+00 E= 3.218377D+00
MO Center= 5.1D-01, -1.5D+00, -1.2D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 7.352864 12 O s 358 -4.563639 13 O s
272 2.594911 10 C px 362 2.359835 13 O s
126 2.313239 5 C s 333 -2.225732 12 O s
97 -2.192237 4 O s 305 2.176463 11 C px
348 -2.105761 12 O dzz 213 -2.014946 8 C s
Vector 310 Occ=0.000000D+00 E= 3.233651D+00
MO Center= -1.9D+00, 6.4D-01, -1.8D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.807016 3 O s 126 -3.238486 5 C s
329 -2.628851 12 O s 217 -2.405008 8 C s
10 -1.976951 1 C s 399 1.955879 16 H s
213 -1.735732 8 C s 159 1.530481 6 C s
160 1.456183 6 C px 39 -1.424504 2 C s
Vector 311 Occ=0.000000D+00 E= 3.251314D+00
MO Center= -5.6D-02, 4.8D-01, 3.2D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.643501 5 C s 97 5.312814 4 O s
127 4.224565 5 C px 184 3.502266 7 C s
271 -3.442584 10 C s 155 -3.295515 6 C s
68 3.002592 3 O s 101 -2.902118 4 O s
156 -2.459058 6 C px 409 -2.419686 17 H s
Vector 312 Occ=0.000000D+00 E= 3.284084D+00
MO Center= 1.2D+00, 6.3D-01, 2.2D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.889106 4 O s 127 2.663177 5 C px
213 -2.607714 8 C s 155 -2.296626 6 C s
271 -2.167748 10 C s 43 2.060715 2 C s
40 1.743636 2 C px 10 1.702243 1 C s
39 1.441202 2 C s 101 -1.429549 4 O s
Vector 313 Occ=0.000000D+00 E= 3.287800D+00
MO Center= -2.5D-02, -7.0D-01, 9.6D-03, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 4.209759 12 O s 213 3.756864 8 C s
358 3.244928 13 O s 184 -3.091513 7 C s
242 -3.094505 9 C s 155 3.064277 6 C s
140 2.714192 5 C dxx 304 2.617646 11 C s
429 2.383596 19 H s 439 -2.364081 20 H s
Vector 314 Occ=0.000000D+00 E= 3.298815D+00
MO Center= 5.6D-01, -1.6D-02, 1.3D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.665824 6 C s 126 1.862446 5 C s
329 -1.548013 12 O s 101 -1.348362 4 O s
358 1.319258 13 O s 419 -1.312368 18 H s
14 1.218437 1 C s 286 -1.214947 10 C dxy
300 -1.219758 11 C s 242 -1.148563 9 C s
Vector 315 Occ=0.000000D+00 E= 3.315529D+00
MO Center= 1.2D+00, 5.1D-01, 1.6D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.375505 6 C s 184 -3.704222 7 C s
68 -3.233129 3 O s 358 2.489782 13 O s
43 -2.453985 2 C s 300 -2.454983 11 C s
14 2.285750 1 C s 97 -1.947283 4 O s
429 1.944644 19 H s 271 1.814684 10 C s
Vector 316 Occ=0.000000D+00 E= 3.330105D+00
MO Center= 1.0D+00, -1.1D-01, 1.8D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.736455 5 C s 273 -3.181475 10 C py
43 -2.987318 2 C s 128 -2.562228 5 C py
131 -2.474492 5 C px 217 -2.366658 8 C s
39 -2.279001 2 C s 300 -2.281570 11 C s
155 2.179353 6 C s 159 1.863452 6 C s
Vector 317 Occ=0.000000D+00 E= 3.340938D+00
MO Center= 6.4D-01, -2.0D-01, 1.2D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.226502 5 C s 217 2.945405 8 C s
213 -2.914922 8 C s 14 -2.184713 1 C s
329 2.057997 12 O s 272 1.953786 10 C px
188 1.734256 7 C s 184 -1.672607 7 C s
419 1.585230 18 H s 160 -1.491441 6 C px
Vector 318 Occ=0.000000D+00 E= 3.346478D+00
MO Center= 1.9D-01, 1.8D-01, 4.3D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.029597 5 C s 273 -3.287138 10 C py
272 2.592846 10 C px 128 -2.287734 5 C py
127 1.865762 5 C px 358 -1.725711 13 O s
188 1.600370 7 C s 300 -1.581352 11 C s
301 -1.583326 11 C px 271 -1.531368 10 C s
Vector 319 Occ=0.000000D+00 E= 3.362547D+00
MO Center= 4.9D-01, 2.9D-01, 1.1D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.486713 9 C s 271 -3.378469 10 C s
126 -2.911035 5 C s 243 -2.786523 9 C px
184 2.770485 7 C s 272 -2.759541 10 C px
217 -2.636461 8 C s 429 -2.518935 19 H s
214 2.141184 8 C px 157 -1.611071 6 C py
Vector 320 Occ=0.000000D+00 E= 3.375903D+00
MO Center= 4.1D-01, -5.7D-01, 3.9D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.746146 5 C s 213 -3.175827 8 C s
272 2.569089 10 C px 157 2.039029 6 C py
409 -1.802713 17 H s 242 -1.699358 9 C s
39 -1.681291 2 C s 329 -1.686411 12 O s
419 1.627872 18 H s 68 1.568266 3 O s
Vector 321 Occ=0.000000D+00 E= 3.406833D+00
MO Center= 1.2D+00, 3.0D-01, 2.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.474354 6 C s 242 -6.352705 9 C s
271 -5.295622 10 C s 128 -4.266532 5 C py
213 3.708511 8 C s 272 3.667220 10 C px
157 -3.133175 6 C py 358 -2.488540 13 O s
126 -2.464624 5 C s 419 -2.204723 18 H s
Vector 322 Occ=0.000000D+00 E= 3.410270D+00
MO Center= 5.5D-01, 6.2D-01, 2.0D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.207620 5 C s 155 -3.809702 6 C s
304 3.339075 11 C s 271 -3.006758 10 C s
184 2.936986 7 C s 127 2.905174 5 C px
190 2.346436 7 C py 273 -2.105038 10 C py
159 -1.990285 6 C s 188 -1.959377 7 C s
Vector 323 Occ=0.000000D+00 E= 3.427425D+00
MO Center= 6.4D-01, 3.4D-01, 1.5D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 4.355549 13 O s 329 -3.481018 12 O s
155 2.956124 6 C s 244 2.843758 9 C py
242 2.295466 9 C s 131 -2.208780 5 C px
243 -2.176751 9 C px 214 2.069076 8 C px
218 2.028167 8 C px 157 -1.998603 6 C py
Vector 324 Occ=0.000000D+00 E= 3.437809D+00
MO Center= 9.7D-01, 6.6D-01, 2.5D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 5.109714 10 C s 273 2.890692 10 C py
127 -2.221772 5 C px 126 -1.960477 5 C s
217 1.796520 8 C s 128 1.737555 5 C py
419 1.597646 18 H s 101 -1.577599 4 O s
440 -1.580662 20 H s 161 -1.569156 6 C py
Vector 325 Occ=0.000000D+00 E= 3.451636D+00
MO Center= 3.7D-01, -7.8D-02, 1.1D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.709006 7 C s 126 6.164644 5 C s
213 -6.150753 8 C s 300 4.185788 11 C s
159 -3.640912 6 C s 217 3.492982 8 C s
409 -3.497238 17 H s 358 3.435670 13 O s
140 -2.824968 5 C dxx 271 -2.673092 10 C s
Vector 326 Occ=0.000000D+00 E= 3.465838D+00
MO Center= 6.5D-01, -5.3D-02, 1.1D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -3.009677 9 C s 10 2.938391 1 C s
127 2.278990 5 C px 126 2.208121 5 C s
156 -2.185825 6 C px 213 2.121611 8 C s
271 -1.946244 10 C s 272 1.905043 10 C px
97 1.794882 4 O s 40 1.709091 2 C px
Vector 327 Occ=0.000000D+00 E= 3.468328D+00
MO Center= 9.3D-01, 1.9D-01, 1.4D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.353774 7 C s 213 -2.421819 8 C s
68 2.381943 3 O s 409 -2.270208 17 H s
217 2.257854 8 C s 300 1.924583 11 C s
160 -1.887551 6 C px 156 -1.864289 6 C px
186 -1.825356 7 C py 358 1.721781 13 O s
Vector 328 Occ=0.000000D+00 E= 3.485457D+00
MO Center= -2.3D+00, 8.5D-01, -8.7D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.952273 1 C s 126 -4.630066 5 C s
11 3.566889 1 C px 39 -3.517438 2 C s
68 3.032251 3 O s 40 2.849784 2 C px
271 2.519028 10 C s 156 2.345997 6 C px
7 1.846582 1 C px 35 -1.813459 2 C s
Vector 329 Occ=0.000000D+00 E= 3.502519D+00
MO Center= 2.5D-01, 5.8D-01, 1.3D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.208632 5 C s 242 -4.674682 9 C s
213 4.069752 8 C s 68 -3.054149 3 O s
272 2.513211 10 C px 227 -2.239867 8 C dxx
419 -2.094263 18 H s 301 -2.069563 11 C px
315 -1.957373 11 C dxy 439 -1.954912 20 H s
Vector 330 Occ=0.000000D+00 E= 3.506536D+00
MO Center= 3.5D-01, 7.1D-01, 1.6D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.466113 1 C s 155 3.349949 6 C s
39 -2.909041 2 C s 14 2.124734 1 C s
271 -1.882864 10 C s 128 -1.812837 5 C py
11 1.796531 1 C px 126 -1.718268 5 C s
156 -1.577927 6 C px 40 1.401357 2 C px
Vector 331 Occ=0.000000D+00 E= 3.538198D+00
MO Center= -6.1D-01, 4.3D-01, -1.1D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
273 3.229851 10 C py 358 2.750690 13 O s
127 -2.425162 5 C px 217 -2.163510 8 C s
300 1.982903 11 C s 131 -1.945961 5 C px
155 -1.885329 6 C s 213 1.792291 8 C s
160 1.771482 6 C px 159 1.673555 6 C s
Vector 332 Occ=0.000000D+00 E= 3.548914D+00
MO Center= 1.8D-01, 1.1D-01, 1.1D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.648161 7 C s 242 7.863160 9 C s
155 -7.413131 6 C s 213 -6.564967 8 C s
271 -4.910309 10 C s 304 4.895835 11 C s
300 4.532015 11 C s 272 -3.856183 10 C px
214 3.304330 8 C px 188 -3.245930 7 C s
Vector 333 Occ=0.000000D+00 E= 3.565071D+00
MO Center= -3.6D-01, 7.3D-01, 1.2D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 3.830346 10 C px 126 3.513176 5 C s
217 2.945589 8 C s 300 2.956862 11 C s
127 -2.866791 5 C px 155 2.288085 6 C s
101 -2.248067 4 O s 128 -2.166570 5 C py
242 -2.094152 9 C s 188 1.749622 7 C s
Vector 334 Occ=0.000000D+00 E= 3.566968D+00
MO Center= 8.8D-01, 3.5D-01, 1.9D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.149041 4 O s 300 -4.075470 11 C s
127 3.688802 5 C px 273 -3.552924 10 C py
184 -3.459354 7 C s 14 3.281144 1 C s
272 -2.568446 10 C px 10 2.430718 1 C s
101 2.320081 4 O s 186 2.230369 7 C py
Vector 335 Occ=0.000000D+00 E= 3.585998D+00
MO Center= -3.7D-01, 4.8D-01, 2.3D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.874972 4 O s 68 -2.019532 3 O s
213 1.995897 8 C s 42 -1.654242 2 C pz
217 1.661065 8 C s 39 -1.617646 2 C s
273 1.540984 10 C py 379 -1.536830 14 H s
300 1.528463 11 C s 131 1.473152 5 C px
Vector 336 Occ=0.000000D+00 E= 3.591788D+00
MO Center= 1.0D+00, 7.1D-01, 2.2D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.671522 3 O s 97 -2.526537 4 O s
155 2.411574 6 C s 184 -2.293063 7 C s
242 -1.889822 9 C s 126 1.714559 5 C s
101 -1.648091 4 O s 272 1.606063 10 C px
301 -1.538942 11 C px 42 1.429149 2 C pz
Vector 337 Occ=0.000000D+00 E= 3.598511D+00
MO Center= -1.0D+00, 4.4D-01, 4.9D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 2.317284 8 C s 379 2.139565 14 H s
126 -1.815510 5 C s 9 -1.797054 1 C pz
271 -1.743461 10 C s 14 1.544828 1 C s
43 -1.453312 2 C s 244 -1.399938 9 C py
184 -1.382963 7 C s 273 1.377830 10 C py
Vector 338 Occ=0.000000D+00 E= 3.612139D+00
MO Center= -3.6D-01, 4.1D-01, 1.0D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 4.501441 11 C s 271 -3.618025 10 C s
273 2.796917 10 C py 126 -2.292582 5 C s
43 1.663704 2 C s 170 1.620936 6 C dxy
14 -1.570684 1 C s 302 1.573232 11 C py
450 1.508822 21 H s 128 -1.475560 5 C py
Vector 339 Occ=0.000000D+00 E= 3.619653D+00
MO Center= -6.5D-01, 1.5D-01, 3.6D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.966351 5 C s 300 -3.595627 11 C s
273 -3.168524 10 C py 184 2.485123 7 C s
379 -2.194583 14 H s 43 -2.177527 2 C s
409 -2.065217 17 H s 14 1.905556 1 C s
329 1.721939 12 O s 301 -1.691825 11 C px
Vector 340 Occ=0.000000D+00 E= 3.634128D+00
MO Center= -1.6D+00, 5.3D-01, -1.6D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -4.415574 5 C s 97 4.199646 4 O s
399 3.015621 16 H s 213 2.868190 8 C s
272 -2.765148 10 C px 184 -2.303267 7 C s
358 1.892680 13 O s 8 -1.755888 1 C py
9 1.695178 1 C pz 12 -1.683891 1 C py
Vector 341 Occ=0.000000D+00 E= 3.638459D+00
MO Center= 5.1D-01, 1.2D-01, 9.8D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 5.228593 9 C s 155 -4.747831 6 C s
300 -4.598337 11 C s 272 -3.735001 10 C px
273 -3.474761 10 C py 126 3.281568 5 C s
358 2.875035 13 O s 128 2.502082 5 C py
243 -2.328726 9 C px 302 -2.290658 11 C py
Vector 342 Occ=0.000000D+00 E= 3.649576D+00
MO Center= 4.6D-01, 4.0D-01, 1.2D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.540732 4 O s 126 3.457561 5 C s
358 -2.705135 13 O s 409 -2.469818 17 H s
151 2.424178 6 C s 155 -2.297185 6 C s
329 2.272585 12 O s 14 -2.228143 1 C s
419 1.993037 18 H s 172 1.939004 6 C dyy
Vector 343 Occ=0.000000D+00 E= 3.666854D+00
MO Center= -3.5D-01, 4.7D-01, 1.3D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 5.160014 8 C s 160 -3.570022 6 C px
126 3.307925 5 C s 213 3.155243 8 C s
170 -3.068629 6 C dxy 159 -3.026059 6 C s
188 3.037848 7 C s 184 -2.993158 7 C s
190 2.369145 7 C py 140 -2.357156 5 C dxx
Vector 344 Occ=0.000000D+00 E= 3.694800D+00
MO Center= 7.4D-01, 2.1D-01, 1.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 3.962241 10 C s 68 -2.638019 3 O s
155 -2.642105 6 C s 128 2.482628 5 C py
304 -2.003233 11 C s 217 -1.833492 8 C s
159 1.809212 6 C s 302 -1.641009 11 C py
244 1.593528 9 C py 188 1.572341 7 C s
Vector 345 Occ=0.000000D+00 E= 3.723953D+00
MO Center= 7.1D-01, -1.6D-01, 1.4D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -6.535113 7 C s 155 5.990093 6 C s
213 5.356899 8 C s 242 -4.046507 9 C s
273 3.852202 10 C py 126 -3.451051 5 C s
127 -3.349898 5 C px 217 3.121093 8 C s
271 3.037431 10 C s 244 -2.819147 9 C py
Vector 346 Occ=0.000000D+00 E= 3.728362D+00
MO Center= 7.3D-01, 5.2D-01, 2.2D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 10.718309 9 C s 126 10.541512 5 C s
184 10.356683 7 C s 213 -10.371435 8 C s
271 -9.198413 10 C s 155 -9.030701 6 C s
273 -6.780430 10 C py 127 5.022145 5 C px
186 -4.535477 7 C py 214 4.511433 8 C px
Vector 347 Occ=0.000000D+00 E= 3.766500D+00
MO Center= 7.3D-01, 1.0D-01, 1.6D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.744508 9 C s 271 -5.876494 10 C s
213 -3.643522 8 C s 272 -3.241580 10 C px
39 3.132091 2 C s 329 -2.725434 12 O s
300 2.626801 11 C s 199 2.543842 7 C dxy
358 2.350779 13 O s 409 -2.293444 17 H s
Vector 348 Occ=0.000000D+00 E= 3.777471D+00
MO Center= -2.4D-01, 6.5D-01, 3.5D-03, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.990584 2 C s 188 3.391782 7 C s
155 -2.924040 6 C s 217 2.504668 8 C s
160 -2.379764 6 C px 126 2.248977 5 C s
43 2.221460 2 C s 14 -2.166916 1 C s
157 2.138475 6 C py 127 2.063633 5 C px
Vector 349 Occ=0.000000D+00 E= 3.804559D+00
MO Center= 9.3D-01, 4.1D-01, 2.7D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.346189 4 O s 217 3.121644 8 C s
429 3.074351 19 H s 227 -2.943259 8 C dxx
242 2.837649 9 C s 439 -2.621924 20 H s
213 -2.470515 8 C s 300 -2.417176 11 C s
358 2.331944 13 O s 419 -2.313381 18 H s
Vector 350 Occ=0.000000D+00 E= 3.810297D+00
MO Center= -8.4D-01, 3.8D-01, 3.6D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.764114 6 C s 213 4.306910 8 C s
126 -4.157041 5 C s 97 3.184833 4 O s
242 -3.130309 9 C s 184 -2.869152 7 C s
14 -2.797321 1 C s 286 2.550194 10 C dxy
199 -2.497914 7 C dxy 304 2.498264 11 C s
Vector 351 Occ=0.000000D+00 E= 3.823354D+00
MO Center= -1.1D+00, 3.4D-02, -3.0D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 3.216302 8 C s 271 2.840389 10 C s
329 2.718463 12 O s 300 -2.528958 11 C s
97 -2.490455 4 O s 272 2.320421 10 C px
242 -2.235274 9 C s 155 2.204026 6 C s
14 2.156533 1 C s 302 2.025596 11 C py
Vector 352 Occ=0.000000D+00 E= 3.828803D+00
MO Center= 4.8D-01, 5.7D-01, 2.2D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 6.075681 5 C px 273 -5.300158 10 C py
271 -5.255816 10 C s 213 -4.942525 8 C s
242 4.267111 9 C s 184 3.976883 7 C s
300 -3.957250 11 C s 101 3.705509 4 O s
97 2.847656 4 O s 155 -2.797987 6 C s
Vector 353 Occ=0.000000D+00 E= 3.845895D+00
MO Center= -1.3D-01, 4.7D-01, 5.6D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 12.424958 9 C s 184 12.243905 7 C s
213 -12.051682 8 C s 271 -12.035751 10 C s
155 -11.101190 6 C s 126 9.172749 5 C s
214 5.696793 8 C px 244 5.139448 9 C py
217 -4.717877 8 C s 127 4.381754 5 C px
Vector 354 Occ=0.000000D+00 E= 3.856492D+00
MO Center= 5.8D-01, 1.7D-01, 1.8D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
429 -4.887173 19 H s 227 4.450881 8 C dxx
199 -4.208764 7 C dxy 122 3.923947 5 C s
257 3.835415 9 C dxy 143 3.559867 5 C dyy
419 3.498661 18 H s 39 -3.185266 2 C s
286 3.104187 10 C dxy 439 3.024243 20 H s
Vector 355 Occ=0.000000D+00 E= 3.913268D+00
MO Center= -2.1D+00, 6.6D-01, -1.7D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.548379 5 C s 271 -5.761651 10 C s
97 -4.257751 4 O s 272 3.673875 10 C px
184 2.996177 7 C s 213 -2.921613 8 C s
155 -2.770098 6 C s 128 -2.470097 5 C py
358 -2.337299 13 O s 188 2.209703 7 C s
Vector 356 Occ=0.000000D+00 E= 3.939994D+00
MO Center= 1.8D-01, -1.8D-01, 2.3D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 14.885269 10 C s 126 -13.449623 5 C s
155 8.620802 6 C s 213 8.618405 8 C s
184 -8.181155 7 C s 242 -7.739065 9 C s
273 6.699374 10 C py 127 -6.366275 5 C px
170 -4.463450 6 C dxy 199 -4.270287 7 C dxy
Vector 357 Occ=0.000000D+00 E= 3.947768D+00
MO Center= -3.7D-01, -4.0D-01, 2.5D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.990809 5 C s 155 -7.213981 6 C s
271 -6.914863 10 C s 184 5.149498 7 C s
257 -3.916351 9 C dxy 213 -3.682976 8 C s
242 2.988143 9 C s 227 -2.959572 8 C dxx
429 2.753667 19 H s 43 -2.636512 2 C s
Vector 358 Occ=0.000000D+00 E= 3.967381D+00
MO Center= 2.4D+00, 1.1D+00, 3.3D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 3.980519 10 C s 126 -3.297255 5 C s
155 2.279597 6 C s 242 -2.117616 9 C s
184 -1.844049 7 C s 213 1.821376 8 C s
257 1.290855 9 C dxy 214 -1.047440 8 C px
199 -1.040041 7 C dxy 157 -1.032025 6 C py
Vector 359 Occ=0.000000D+00 E= 3.978702D+00
MO Center= -2.2D+00, 3.5D-01, 1.0D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.288129 5 C s 271 -3.166027 10 C s
97 -2.244227 4 O s 242 1.978838 9 C s
14 1.910966 1 C s 243 -1.584541 9 C px
184 1.498984 7 C s 155 -1.457981 6 C s
213 -1.356844 8 C s 302 1.214894 11 C py
Vector 360 Occ=0.000000D+00 E= 4.004209D+00
MO Center= 2.1D+00, 1.0D+00, 3.5D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 1.507100 9 C s 271 -1.335051 10 C s
126 1.071390 5 C s 315 0.986382 11 C dxy
272 -0.932697 10 C px 155 -0.832868 6 C s
184 0.793333 7 C s 285 0.710204 10 C dxx
301 0.701025 11 C px 362 0.702290 13 O s
Vector 361 Occ=0.000000D+00 E= 4.007706D+00
MO Center= 6.6D-02, -1.2D+00, -4.0D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.349370 9 C s 272 -4.411170 10 C px
155 -3.247286 6 C s 213 -3.233779 8 C s
271 -3.012668 10 C s 184 2.973298 7 C s
301 2.610400 11 C px 243 -2.457914 9 C px
329 -2.346377 12 O s 128 2.284419 5 C py
Vector 362 Occ=0.000000D+00 E= 4.018121D+00
MO Center= 7.4D-01, 9.9D-01, 3.4D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 1.248222 9 C s 272 -1.177367 10 C px
43 0.969960 2 C s 273 0.953027 10 C py
128 0.933236 5 C py 243 -0.935123 9 C px
450 0.815846 21 H s 126 -0.802273 5 C s
11 -0.796826 1 C px 141 0.798523 5 C dxy
Vector 363 Occ=0.000000D+00 E= 4.030373D+00
MO Center= -1.6D+00, 7.1D-01, -1.5D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.734207 5 C s 271 -3.439728 10 C s
14 -2.969675 1 C s 273 -2.218371 10 C py
184 1.979569 7 C s 155 -1.811301 6 C s
128 -1.782964 5 C py 11 1.732376 1 C px
242 1.710072 9 C s 213 -1.694334 8 C s
Vector 364 Occ=0.000000D+00 E= 4.043895D+00
MO Center= 1.7D+00, 8.6D-01, 2.9D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.096036 1 C s 43 -1.491127 2 C s
217 1.415039 8 C s 242 -1.151942 9 C s
131 1.071155 5 C px 160 -1.049459 6 C px
184 -1.026831 7 C s 213 0.969867 8 C s
155 0.883981 6 C s 159 -0.830427 6 C s
Vector 365 Occ=0.000000D+00 E= 4.052583D+00
MO Center= 3.9D-01, 1.8D-01, 1.5D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 4.425872 11 C s 273 4.394531 10 C py
126 -3.968011 5 C s 14 -3.608607 1 C s
128 3.406872 5 C py 43 3.278380 2 C s
170 -3.260032 6 C dxy 141 3.222004 5 C dxy
127 -2.553778 5 C px 285 -2.561580 10 C dxx
Vector 366 Occ=0.000000D+00 E= 4.095833D+00
MO Center= 9.2D-01, 1.5D-01, 1.6D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 9.376844 10 C s 242 -6.991556 9 C s
126 -6.895442 5 C s 213 6.400813 8 C s
227 -5.543005 8 C dxx 429 5.337142 19 H s
257 -3.531082 9 C dxy 209 -3.310138 8 C s
439 -3.325464 20 H s 259 2.903998 9 C dyy
Vector 367 Occ=0.000000D+00 E= 4.118874D+00
MO Center= -8.2D-01, 9.1D-01, 2.9D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.275544 7 C s 271 -4.896034 10 C s
419 4.148441 18 H s 14 3.731146 1 C s
213 -3.606531 8 C s 242 3.442893 9 C s
201 -3.275229 7 C dyy 97 -3.212353 4 O s
199 -3.183662 7 C dxy 180 -3.164756 7 C s
Vector 368 Occ=0.000000D+00 E= 4.124864D+00
MO Center= -2.8D+00, 6.9D-01, -1.8D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.868801 5 C s 242 -2.150721 9 C s
272 2.126056 10 C px 419 -2.129890 18 H s
450 -2.127856 21 H s 199 2.077706 7 C dxy
128 -2.004162 5 C py 273 -1.965066 10 C py
184 -1.737798 7 C s 97 1.671063 4 O s
Vector 369 Occ=0.000000D+00 E= 4.138467D+00
MO Center= -1.5D+00, 7.8D-01, -1.5D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -9.238129 10 C s 126 8.775053 5 C s
184 7.030739 7 C s 155 -6.310261 6 C s
213 -6.158868 8 C s 242 4.948848 9 C s
14 -2.924656 1 C s 127 2.807870 5 C px
188 2.807494 7 C s 419 2.689275 18 H s
Vector 370 Occ=0.000000D+00 E= 4.150121D+00
MO Center= 1.4D+00, 3.9D-01, 2.3D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.835475 7 C s 126 4.999934 5 C s
213 -4.575059 8 C s 257 -4.059726 9 C dxy
439 -3.675481 20 H s 180 -3.238195 7 C s
141 3.209684 5 C dxy 419 3.130798 18 H s
286 -3.005210 10 C dxy 271 -2.953985 10 C s
Vector 371 Occ=0.000000D+00 E= 4.155322D+00
MO Center= -2.4D+00, 4.7D-01, 1.6D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.284671 4 O s 242 -3.713802 9 C s
184 -3.157650 7 C s 419 -2.399466 18 H s
155 2.377195 6 C s 199 2.328272 7 C dxy
271 2.292441 10 C s 213 2.156583 8 C s
170 2.024978 6 C dxy 201 1.969478 7 C dyy
Vector 372 Occ=0.000000D+00 E= 4.172298D+00
MO Center= 1.7D+00, 8.0D-01, 3.3D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -5.290131 9 C s 409 -5.017340 17 H s
213 4.922257 8 C s 155 -4.468042 6 C s
439 -4.178503 20 H s 170 -3.340551 6 C dxy
259 3.276407 9 C dyy 209 -3.107879 8 C s
127 2.975256 5 C px 172 2.910286 6 C dyy
Vector 373 Occ=0.000000D+00 E= 4.195227D+00
MO Center= 5.8D-01, 3.0D-01, 2.8D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 9.219359 6 C s 184 -7.927225 7 C s
213 6.855182 8 C s 242 -4.413040 9 C s
300 4.107447 11 C s 288 3.577002 10 C dyy
286 3.157772 10 C dxy 214 -2.938885 8 C px
126 -2.906833 5 C s 128 -2.805984 5 C py
Vector 374 Occ=0.000000D+00 E= 4.230183D+00
MO Center= 8.9D-01, 6.5D-01, 3.2D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 10.289362 6 C s 242 -9.506061 9 C s
184 -9.014570 7 C s 213 8.616080 8 C s
126 -6.556656 5 C s 151 -4.838164 6 C s
271 4.578388 10 C s 238 4.460846 9 C s
180 4.181748 7 C s 169 -3.709817 6 C dxx
Vector 375 Occ=0.000000D+00 E= 4.260409D+00
MO Center= 7.3D-02, -2.3D-01, 2.2D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 4.639883 8 C s 184 -3.944646 7 C s
217 -3.459225 8 C s 170 -3.396056 6 C dxy
199 -3.233866 7 C dxy 68 -2.965764 3 O s
159 2.784191 6 C s 271 -2.628788 10 C s
450 2.371980 21 H s 230 -2.188029 8 C dyy
Vector 376 Occ=0.000000D+00 E= 4.269920D+00
MO Center= 1.7D+00, 9.4D-01, 3.3D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.217196 5 C s 244 2.978907 9 C py
213 -2.899831 8 C s 184 -2.474991 7 C s
257 -2.429240 9 C dxy 215 2.202793 8 C py
273 -2.158569 10 C py 156 2.032467 6 C px
155 -2.010572 6 C s 170 -1.938530 6 C dxy
Vector 377 Occ=0.000000D+00 E= 4.274555D+00
MO Center= -1.9D+00, 4.4D-02, 2.4D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 2.858992 10 C s 242 -2.426549 9 C s
39 2.019090 2 C s 409 1.952889 17 H s
10 -1.744957 1 C s 302 1.720339 11 C py
68 -1.700926 3 O s 272 1.707851 10 C px
329 1.669346 12 O s 217 -1.570937 8 C s
Vector 378 Occ=0.000000D+00 E= 4.302112D+00
MO Center= 1.3D+00, 3.6D-01, 2.7D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 4.288196 10 C s 156 3.993714 6 C px
126 -3.677357 5 C s 185 3.544264 7 C px
155 3.291618 6 C s 217 2.854679 8 C s
128 2.704316 5 C py 184 -2.695178 7 C s
122 2.631344 5 C s 329 -2.528200 12 O s
Vector 379 Occ=0.000000D+00 E= 4.339945D+00
MO Center= 1.5D+00, 6.2D-01, 3.0D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 4.872126 8 C py 126 4.254668 5 C s
185 -3.992530 7 C px 300 -3.953358 11 C s
140 3.905913 5 C dxx 243 3.920917 9 C px
159 3.654116 6 C s 288 -3.628751 10 C dyy
217 -3.475417 8 C s 304 -3.483511 11 C s
Vector 380 Occ=0.000000D+00 E= 4.404613D+00
MO Center= 7.0D-01, 7.2D-02, 3.4D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 5.814420 5 C py 156 5.047489 6 C px
215 -4.886571 8 C py 185 4.752833 7 C px
213 4.561285 8 C s 242 -4.125068 9 C s
272 -4.000126 10 C px 244 -3.953583 9 C py
273 3.827427 10 C py 243 -3.494233 9 C px
Vector 381 Occ=0.000000D+00 E= 4.411272D+00
MO Center= -3.2D-01, -5.3D-01, 3.5D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 4.575724 10 C px 128 -3.488474 5 C py
185 -3.259607 7 C px 243 3.134543 9 C px
215 3.061091 8 C py 156 -2.952514 6 C px
409 -2.457162 17 H s 180 -2.196568 7 C s
140 -2.019281 5 C dxx 419 2.013447 18 H s
Vector 382 Occ=0.000000D+00 E= 4.444833D+00
MO Center= 1.4D+00, 3.9D-01, 3.0D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.164458 5 C s 217 -5.996587 8 C s
128 -5.933929 5 C py 429 -5.962587 19 H s
272 5.553849 10 C px 227 5.406175 8 C dxx
439 4.465994 20 H s 159 4.387794 6 C s
257 3.782671 9 C dxy 243 3.419460 9 C px
Vector 383 Occ=0.000000D+00 E= 4.576827D+00
MO Center= 1.2D+00, -3.0D-01, 1.6D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
439 4.951076 20 H s 170 4.791545 6 C dxy
199 3.933343 7 C dxy 300 3.548523 11 C s
184 3.201706 7 C s 259 -2.994762 9 C dyy
419 -2.949928 18 H s 217 -2.640351 8 C s
409 2.651384 17 H s 242 -2.322778 9 C s
Vector 384 Occ=0.000000D+00 E= 4.628831D+00
MO Center= 1.4D+00, 4.9D-01, 3.0D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.819986 5 C s 271 -10.038987 10 C s
242 8.371288 9 C s 213 -7.656984 8 C s
143 -7.500614 5 C dyy 286 -7.185797 10 C dxy
155 -6.942467 6 C s 151 6.596416 6 C s
209 6.332885 8 C s 122 -6.112117 5 C s
Vector 385 Occ=0.000000D+00 E= 4.689934D+00
MO Center= -3.0D+00, 7.6D-01, -1.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.565034 1 C s 43 -4.719125 2 C s
39 2.060220 2 C s 6 1.866073 1 C s
44 1.717709 2 C px 36 1.623648 2 C px
10 -1.578822 1 C s 7 1.543793 1 C px
24 1.461282 1 C dxx 53 -1.433253 2 C dxx
Vector 386 Occ=0.000000D+00 E= 4.729776D+00
MO Center= 2.3D+00, 8.2D-01, 3.1D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -4.503509 10 C s 184 4.360631 7 C s
242 3.880805 9 C s 155 -2.904822 6 C s
286 -2.886746 10 C dxy 217 2.606466 8 C s
131 2.513359 5 C px 126 2.497899 5 C s
429 -2.426382 19 H s 300 -2.067890 11 C s
Vector 387 Occ=0.000000D+00 E= 4.787996D+00
MO Center= 1.2D+00, 7.2D-01, 3.6D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.444706 6 C s 242 -3.557100 9 C s
170 -3.216515 6 C dxy 409 -3.095642 17 H s
257 2.605326 9 C dxy 272 2.029547 10 C px
127 -1.948698 5 C px 439 1.950739 20 H s
126 1.763600 5 C s 160 -1.739315 6 C px
Vector 388 Occ=0.000000D+00 E= 4.997039D+00
MO Center= 1.4D+00, 1.6D-01, 2.4D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.218752 5 C s 101 -1.917642 4 O s
271 1.902417 10 C s 14 -1.874339 1 C s
122 -1.728364 5 C s 304 1.721333 11 C s
300 1.698767 11 C s 429 1.664175 19 H s
239 -1.650063 9 C px 277 1.644833 10 C py
Vector 389 Occ=0.000000D+00 E= 5.045825D+00
MO Center= -3.2D+00, 4.9D-01, -1.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 1.153914 5 C py 272 -0.962025 10 C px
8 -0.955136 1 C py 271 0.949573 10 C s
9 -0.862664 1 C pz 393 -0.857447 15 H py
389 -0.836893 15 H s 384 -0.751782 14 H pz
155 -0.731537 6 C s 390 0.683262 15 H s
Vector 390 Occ=0.000000D+00 E= 5.079121D+00
MO Center= -9.0D-01, -2.1D+00, 1.1D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
357 1.429457 13 O pz 353 -1.148374 13 O pz
361 -1.055881 13 O pz 217 1.012253 8 C s
126 -0.805425 5 C s 14 -0.721267 1 C s
188 0.723359 7 C s 304 -0.652674 11 C s
365 0.640352 13 O pz 273 0.596206 10 C py
Vector 391 Occ=0.000000D+00 E= 5.107636D+00
MO Center= -3.7D-01, 5.4D-01, -1.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.750233 2 C s 14 -1.567090 1 C s
286 -1.270728 10 C dxy 124 1.055408 5 C py
126 1.050237 5 C s 182 1.023670 7 C py
184 0.973485 7 C s 180 -0.914752 7 C s
228 -0.893343 8 C dxy 268 -0.888736 10 C px
Vector 392 Occ=0.000000D+00 E= 5.117614D+00
MO Center= -1.1D+00, 9.9D-01, -3.5D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.934846 1 C s 43 -1.943128 2 C s
126 -1.475133 5 C s 188 -1.282477 7 C s
131 -1.262897 5 C px 160 1.055109 6 C px
124 0.996417 5 C py 44 0.980608 2 C px
39 0.968065 2 C s 153 0.863712 6 C py
Vector 393 Occ=0.000000D+00 E= 5.121535D+00
MO Center= 2.5D-01, -1.6D+00, -3.3D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 1.511198 8 C s 126 1.501113 5 C s
304 -1.423133 11 C s 188 1.352008 7 C s
248 -1.253895 9 C py 14 1.239556 1 C s
160 -1.205100 6 C px 328 -1.195890 12 O pz
131 1.152059 5 C px 324 0.961286 12 O pz
Vector 394 Occ=0.000000D+00 E= 5.132336D+00
MO Center= 1.8D+00, 3.6D-01, 1.9D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 1.914670 6 C px 300 1.605946 11 C s
217 -1.592389 8 C s 248 1.598832 9 C py
188 -1.568135 7 C s 151 -1.476299 6 C s
155 1.399167 6 C s 180 1.357055 7 C s
304 1.350382 11 C s 126 -1.340580 5 C s
Vector 395 Occ=0.000000D+00 E= 5.143493D+00
MO Center= -1.0D+00, 1.2D+00, -5.7D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.040847 4 O s 127 0.994337 5 C px
209 -0.910122 8 C s 156 -0.900499 6 C px
155 -0.890501 6 C s 184 0.888818 7 C s
66 0.873562 3 O py 67 0.873916 3 O pz
101 0.856419 4 O s 141 -0.828789 5 C dxy
Vector 396 Occ=0.000000D+00 E= 5.242220D+00
MO Center= 1.3D+00, 7.9D-01, 3.6D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 4.661476 8 C dxx 201 -3.983890 7 C dyy
257 3.681752 9 C dxy 429 -3.524031 19 H s
419 3.468578 18 H s 273 3.247098 10 C py
180 -2.794674 7 C s 209 2.769815 8 C s
170 -2.666399 6 C dxy 128 2.478305 5 C py
Vector 397 Occ=0.000000D+00 E= 5.256247D+00
MO Center= 6.1D-01, 6.3D-01, 3.4D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 3.981269 5 C py 272 -3.881436 10 C px
199 3.391470 7 C dxy 155 -3.164933 6 C s
227 -3.171720 8 C dxx 170 2.637849 6 C dxy
429 2.624316 19 H s 101 2.492260 4 O s
259 2.305010 9 C dyy 188 2.260928 7 C s
Vector 398 Occ=0.000000D+00 E= 5.339760D+00
MO Center= -4.0D-01, 8.3D-01, -4.4D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.421534 1 C s 217 3.085399 8 C s
43 -2.755728 2 C s 101 2.753895 4 O s
40 -2.372052 2 C px 159 -2.266737 6 C s
44 1.962449 2 C px 39 -1.933611 2 C s
141 1.818069 5 C dxy 228 1.669568 8 C dxy
Vector 399 Occ=0.000000D+00 E= 5.370706D+00
MO Center= -2.2D-01, 5.0D-01, -2.9D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 -3.413475 5 C py 14 3.386392 1 C s
43 -2.792516 2 C s 272 2.743508 10 C px
155 2.167071 6 C s 44 1.865362 2 C px
141 -1.771152 5 C dxy 157 -1.718013 6 C py
271 -1.707845 10 C s 228 -1.679223 8 C dxy
Vector 400 Occ=0.000000D+00 E= 5.431865D+00
MO Center= 8.3D-01, -1.7D+00, -1.8D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 3.614321 10 C dxy 273 -2.838076 10 C py
141 -2.685621 5 C dxy 124 -2.143080 5 C py
302 -1.883623 11 C py 358 -1.782899 13 O s
288 -1.670422 10 C dyy 127 1.552782 5 C px
301 -1.535556 11 C px 128 -1.476421 5 C py
Vector 401 Occ=0.000000D+00 E= 5.641333D+00
MO Center= -1.3D+00, 5.2D-01, 1.7D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
273 3.405008 10 C py 271 3.046439 10 C s
217 2.567680 8 C s 140 -2.492984 5 C dxx
127 -2.390330 5 C px 170 -2.373655 6 C dxy
300 2.281010 11 C s 128 2.254759 5 C py
39 2.221209 2 C s 43 -1.936706 2 C s
Vector 402 Occ=0.000000D+00 E= 5.774736D+00
MO Center= -6.5D-01, -2.0D+00, 1.3D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 3.567259 10 C s 126 -2.992908 5 C s
272 -2.352756 10 C px 285 -2.292478 10 C dxx
300 -1.903047 11 C s 362 1.845890 13 O s
329 -1.740765 12 O s 128 1.723747 5 C py
302 -1.666323 11 C py 143 1.638626 5 C dyy
Vector 403 Occ=0.000000D+00 E= 5.953696D+00
MO Center= -9.8D-01, 3.9D-01, 2.7D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.670540 6 C s 271 4.481825 10 C s
127 -4.182245 5 C px 242 -3.764956 9 C s
184 -3.068431 7 C s 126 -2.932111 5 C s
272 2.872780 10 C px 273 2.377022 10 C py
170 -2.240783 6 C dxy 213 2.061508 8 C s
Vector 404 Occ=0.000000D+00 E= 6.133522D+00
MO Center= -3.0D-01, -2.1D+00, 1.6D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 3.464590 10 C dxy 155 2.617569 6 C s
242 -2.033327 9 C s 257 1.939094 9 C dxy
143 1.877144 5 C dyy 298 -1.742801 11 C py
128 -1.647455 5 C py 126 -1.580070 5 C s
184 -1.575833 7 C s 272 1.503361 10 C px
Vector 405 Occ=0.000000D+00 E= 6.327755D+00
MO Center= -1.6D+00, 1.5D+00, -8.5D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 2.324631 2 C s 155 -2.320389 6 C s
39 -1.983200 2 C s 38 -1.955260 2 C pz
37 1.887019 2 C py 67 -1.560698 3 O pz
66 1.548184 3 O py 126 1.478066 5 C s
184 1.417228 7 C s 57 -1.395315 2 C dyz
Vector 406 Occ=0.000000D+00 E= 6.470133D+00
MO Center= 4.7D-01, -2.6D+00, -2.4D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 2.712119 9 C s 315 2.492868 11 C dxy
297 -2.187379 11 C px 285 1.924521 10 C dxx
298 1.847790 11 C py 317 -1.829785 11 C dyy
238 -1.604812 9 C s 296 -1.604253 11 C s
327 1.575363 12 O py 213 -1.487039 8 C s
Vector 407 Occ=0.000000D+00 E= 6.823526D+00
MO Center= 6.2D-01, -2.7D+00, -3.6D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 -1.282653 12 O dxz 126 1.243429 5 C s
341 -1.008965 12 O dyz 368 -0.779537 13 O dxz
272 0.721412 10 C px 273 -0.702583 10 C py
345 0.641551 12 O dxz 155 -0.553026 6 C s
347 0.512822 12 O dyz 301 -0.434185 11 C px
Vector 408 Occ=0.000000D+00 E= 6.836935D+00
MO Center= -1.5D+00, 1.6D+00, -1.0D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 -1.338249 6 C px 77 1.303651 3 O dxy
78 1.137109 3 O dxz 97 1.055074 4 O s
128 -0.950551 5 C py 184 0.796508 7 C s
83 -0.693162 3 O dxy 185 -0.661603 7 C px
143 -0.638083 5 C dyy 84 -0.609079 3 O dxz
Vector 409 Occ=0.000000D+00 E= 6.901670D+00
MO Center= -1.5D+00, 1.7D+00, -1.1D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 1.413088 5 C px 101 1.284864 4 O s
97 1.186149 4 O s 155 -1.089303 6 C s
273 -1.046290 10 C py 39 -1.003775 2 C s
80 0.916099 3 O dyz 184 0.896929 7 C s
271 -0.898445 10 C s 76 -0.834454 3 O dxx
Vector 410 Occ=0.000000D+00 E= 6.914924D+00
MO Center= -5.5D-01, -2.3D+00, 8.5D-03, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
370 1.537662 13 O dyz 217 1.260209 8 C s
272 -1.207212 10 C px 97 1.151701 4 O s
128 1.126308 5 C py 155 -1.126987 6 C s
242 0.962114 9 C s 376 -0.938759 13 O dyz
160 -0.757870 6 C px 159 -0.675792 6 C s
Vector 411 Occ=0.000000D+00 E= 6.947993D+00
MO Center= 8.8D-01, -2.7D+00, -4.6D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.528663 5 C s 301 -1.286140 11 C px
273 -1.243455 10 C py 358 -1.208919 13 O s
338 1.101859 12 O dxy 315 1.060645 11 C dxy
127 1.011324 5 C px 329 0.996540 12 O s
362 -0.946144 13 O s 271 -0.838678 10 C s
Vector 412 Occ=0.000000D+00 E= 7.018957D+00
MO Center= -1.3D+00, 6.2D-01, -4.6D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 1.784574 5 C py 155 -1.486087 6 C s
272 -1.391901 10 C px 271 1.325891 10 C s
141 -1.014253 5 C dxy 242 0.930443 9 C s
170 -0.836523 6 C dxy 107 0.810976 4 O dxz
273 0.775380 10 C py 79 0.652011 3 O dyy
Vector 413 Occ=0.000000D+00 E= 7.027160D+00
MO Center= -6.6D-01, -1.7D+00, -1.1D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 1.350092 13 O dxz 155 1.111788 6 C s
374 -0.960566 13 O dxz 170 0.828418 6 C dxy
271 -0.802098 10 C s 128 -0.757582 5 C py
43 0.654558 2 C s 286 -0.615034 10 C dxy
339 -0.609858 12 O dxz 316 -0.551466 11 C dxz
Vector 414 Occ=0.000000D+00 E= 7.070990D+00
MO Center= -1.2D+00, 4.9D-01, 6.9D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.793561 4 O s 217 1.491417 8 C s
109 1.318447 4 O dyz 155 -1.305322 6 C s
122 -1.145309 5 C s 126 1.118545 5 C s
115 -0.997201 4 O dyz 140 -1.000235 5 C dxx
160 -0.856492 6 C px 159 -0.851226 6 C s
Vector 415 Occ=0.000000D+00 E= 7.122421D+00
MO Center= -4.5D-02, -1.6D+00, -2.0D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 1.059965 11 C dxy 341 -0.879663 12 O dyz
126 0.855709 5 C s 286 0.776900 10 C dxy
347 0.706403 12 O dyz 339 0.669319 12 O dxz
170 -0.639523 6 C dxy 43 -0.607755 2 C s
128 -0.561728 5 C py 345 -0.538663 12 O dxz
Vector 416 Occ=0.000000D+00 E= 7.132167D+00
MO Center= -5.9D-01, -6.5D-01, -2.5D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 1.213183 10 C dxy 170 -1.054274 6 C dxy
257 0.863825 9 C dxy 341 0.813739 12 O dyz
143 0.760248 5 C dyy 199 -0.686714 7 C dxy
107 0.655408 4 O dxz 409 -0.633702 17 H s
347 -0.610117 12 O dyz 140 -0.582096 5 C dxx
Vector 417 Occ=0.000000D+00 E= 7.197600D+00
MO Center= -1.1D+00, 6.2D-02, 1.2D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 -1.253685 5 C dxy 286 -1.232536 10 C dxy
107 1.144863 4 O dxz 106 1.009328 4 O dxy
113 -0.986044 4 O dxz 257 -0.944363 9 C dxy
97 -0.930000 4 O s 112 -0.893643 4 O dxy
315 -0.820702 11 C dxy 155 -0.799934 6 C s
Vector 418 Occ=0.000000D+00 E= 7.281125D+00
MO Center= -4.1D-01, -2.0D+00, -1.0D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 4.616153 13 O s 329 -3.029798 12 O s
301 3.001774 11 C px 272 -2.156182 10 C px
126 -2.120380 5 C s 333 -1.560258 12 O s
68 1.532709 3 O s 302 -1.486925 11 C py
362 1.417289 13 O s 242 1.397300 9 C s
Vector 419 Occ=0.000000D+00 E= 7.295918D+00
MO Center= -1.4D+00, 1.0D+00, -7.7D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.437197 3 O s 39 2.018699 2 C s
42 1.958436 2 C pz 101 -1.927892 4 O s
41 -1.871121 2 C py 56 -1.455419 2 C dyy
58 -1.353315 2 C dzz 300 1.306765 11 C s
69 -1.238645 3 O px 71 1.197729 3 O pz
Vector 420 Occ=0.000000D+00 E= 7.330528D+00
MO Center= 1.4D-01, -1.6D+00, -4.8D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.619134 3 O s 329 2.362420 12 O s
317 -2.190822 11 C dyy 286 1.967572 10 C dxy
97 1.779658 4 O s 242 1.640463 9 C s
271 -1.403351 10 C s 155 -1.307048 6 C s
330 -1.278062 12 O px 257 1.232244 9 C dxy
Vector 421 Occ=0.000000D+00 E= 7.367410D+00
MO Center= -7.4D-01, -8.2D-02, -5.7D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.042687 3 O s 97 2.760694 4 O s
53 -1.930107 2 C dxx 10 -1.686395 1 C s
358 1.629260 13 O s 39 1.316488 2 C s
35 -1.307135 2 C s 86 -1.151994 3 O dyz
71 1.132896 3 O pz 70 -1.111195 3 O py
Vector 422 Occ=0.000000D+00 E= 7.391563D+00
MO Center= -8.9D-02, -2.0D+00, -2.2D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 4.421955 13 O s 329 3.873811 12 O s
314 -2.557930 11 C dxx 126 2.415176 5 C s
68 -2.019117 3 O s 242 2.004242 9 C s
296 -1.921966 11 C s 317 -1.774953 11 C dyy
331 1.734790 12 O py 273 -1.687589 10 C py
Vector 423 Occ=0.000000D+00 E= 7.468859D+00
MO Center= -1.0D+00, -5.5D-01, 1.6D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.072580 5 C s 14 -2.004891 1 C s
97 1.934900 4 O s 271 -1.872699 10 C s
155 -1.721880 6 C s 329 1.701392 12 O s
43 1.643358 2 C s 213 -1.569858 8 C s
304 1.524036 11 C s 314 -1.363759 11 C dxx
Vector 424 Occ=0.000000D+00 E= 7.494896D+00
MO Center= -9.4D-01, -9.2D-01, 1.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 2.117885 12 O s 217 2.015969 8 C s
300 1.813868 11 C s 159 -1.788741 6 C s
141 1.770346 5 C dxy 43 -1.741081 2 C s
14 1.603819 1 C s 126 1.593407 5 C s
314 -1.439017 11 C dxx 304 1.418359 11 C s
Vector 425 Occ=0.000000D+00 E= 7.581834D+00
MO Center= -1.0D+00, -5.8D-01, 2.6D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.960109 4 O s 155 -2.550900 6 C s
127 2.471738 5 C px 98 2.329637 4 O px
122 -1.986646 5 C s 242 1.595040 9 C s
271 -1.557991 10 C s 272 -1.430412 10 C px
140 -1.292196 5 C dxx 143 -1.254885 5 C dyy
Vector 426 Occ=0.000000D+00 E= 7.652326D+00
MO Center= -9.0D-01, -1.2D+00, 2.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
273 -2.388965 10 C py 97 2.246665 4 O s
127 2.069169 5 C px 358 2.017229 13 O s
449 -1.878772 21 H s 98 1.868663 4 O px
126 1.747572 5 C s 140 -1.717081 5 C dxx
122 -1.592798 5 C s 373 -1.435594 13 O dxy
Vector 427 Occ=0.000000D+00 E= 8.613480D+00
MO Center= 1.8D+00, 7.1D-01, 3.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 3.548107 8 C s 126 3.453027 5 C s
180 3.327013 7 C s 238 3.065987 9 C s
151 3.039671 6 C s 14 2.793551 1 C s
184 2.592609 7 C s 43 -2.477322 2 C s
267 2.475252 10 C s 242 2.092963 9 C s
Vector 428 Occ=0.000000D+00 E= 8.742746D+00
MO Center= 1.5D+00, 4.5D-01, 2.9D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 -3.755759 9 C s 151 3.698956 6 C s
267 -3.584489 10 C s 180 3.033975 7 C s
271 -2.689208 10 C s 184 2.626820 7 C s
155 2.461832 6 C s 242 -2.265081 9 C s
284 1.683506 10 C dzz 255 1.657112 9 C dzz
Vector 429 Occ=0.000000D+00 E= 8.752126D+00
MO Center= 1.2D+00, 5.1D-01, 3.1D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.104491 5 C s 122 3.653256 5 C s
209 -3.525212 8 C s 213 -3.089974 8 C s
267 2.988632 10 C s 151 2.457926 6 C s
140 -2.433138 5 C dxx 134 -2.036898 5 C dxx
139 -2.044390 5 C dzz 137 -2.007865 5 C dyy
Vector 430 Occ=0.000000D+00 E= 8.823832D+00
MO Center= -3.1D+00, 8.5D-01, -2.1D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.126040 1 C s 6 5.980181 1 C s
39 4.126121 2 C s 14 3.514463 1 C s
43 -3.331408 2 C s 18 -2.829026 1 C dxx
21 -2.827269 1 C dyy 23 -2.825573 1 C dzz
35 2.689665 2 C s 27 -2.189489 1 C dyy
Vector 431 Occ=0.000000D+00 E= 8.898276D+00
MO Center= -1.4D+00, 1.3D-01, -2.9D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.135868 2 C s 10 -4.824241 1 C s
35 4.000906 2 C s 300 -3.981406 11 C s
296 -3.140962 11 C s 50 -2.305416 2 C dyy
52 -2.308181 2 C dzz 56 -2.300883 2 C dyy
58 -2.307305 2 C dzz 47 -2.250177 2 C dxx
Vector 432 Occ=0.000000D+00 E= 8.905542D+00
MO Center= -3.9D-01, -9.8D-01, -1.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 6.792830 11 C s 39 5.511297 2 C s
296 4.567124 11 C s 10 -3.328913 1 C s
304 2.679491 11 C s 35 2.518877 2 C s
308 -2.476760 11 C dxx 311 -2.479438 11 C dyy
313 -2.468629 11 C dzz 314 -2.459846 11 C dxx
Vector 433 Occ=0.000000D+00 E= 8.977193D+00
MO Center= 1.5D+00, 6.9D-01, 3.4D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.817029 7 C s 271 5.360973 10 C s
155 -4.572490 6 C s 242 -4.180185 9 C s
188 -3.527039 7 C s 304 3.465384 11 C s
180 3.340258 7 C s 151 -2.709664 6 C s
267 2.679596 10 C s 300 -2.614518 11 C s
Vector 434 Occ=0.000000D+00 E= 8.994676D+00
MO Center= 1.6D+00, 4.9D-01, 2.9D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.124267 5 C s 213 5.626359 8 C s
155 -4.428265 6 C s 217 -4.340140 8 C s
159 3.657165 6 C s 242 -3.367082 9 C s
209 3.267783 8 C s 271 -2.662414 10 C s
122 2.526803 5 C s 140 -2.362928 5 C dxx
Vector 435 Occ=0.000000D+00 E= 9.105388D+00
MO Center= 1.5D+00, 3.7D-01, 2.8D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.135403 5 C s 271 -8.148127 10 C s
242 7.002266 9 C s 155 -6.588369 6 C s
213 -6.262617 8 C s 184 6.009665 7 C s
300 2.928923 11 C s 238 2.346416 9 C s
209 -2.154214 8 C s 217 2.092067 8 C s
Vector 436 Occ=0.000000D+00 E= 1.773412D+01
MO Center= -1.2D-01, -2.4D+00, -1.6D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
354 5.822572 13 O s 325 4.993951 12 O s
358 4.320675 13 O s 329 3.926755 12 O s
217 2.912500 8 C s 366 -2.472381 13 O dxx
369 -2.474825 13 O dyy 371 -2.484114 13 O dzz
337 -2.112919 12 O dxx 340 -2.117886 12 O dyy
Vector 437 Occ=0.000000D+00 E= 1.785574D+01
MO Center= -1.5D+00, 1.6D+00, -1.0D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 7.185335 3 O s 68 6.777892 3 O s
76 -3.143158 3 O dxx 79 -3.148095 3 O dyy
81 -3.148430 3 O dzz 217 -2.734631 8 C s
82 -2.694181 3 O dxx 85 -2.647851 3 O dyy
87 -2.645016 3 O dzz 72 -2.423592 3 O s
Vector 438 Occ=0.000000D+00 E= 1.798322D+01
MO Center= 9.6D-02, -2.3D+00, -2.0D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 6.090945 12 O s 325 5.404617 12 O s
358 -4.888875 13 O s 354 -4.359289 13 O s
126 2.878978 5 C s 340 -2.424997 12 O dyy
342 -2.421485 12 O dzz 97 2.405421 4 O s
337 -2.416611 12 O dxx 93 2.219073 4 O s
Vector 439 Occ=0.000000D+00 E= 1.801774D+01
MO Center= -1.1D+00, 6.3D-02, 3.2D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.549628 4 O s 93 6.741307 4 O s
108 -3.080055 4 O dyy 105 -3.057407 4 O dxx
110 -3.071519 4 O dzz 111 -2.884822 4 O dxx
116 -2.794545 4 O dzz 114 -2.779089 4 O dyy
127 2.374397 5 C px 68 -2.341095 3 O s
Vector 440 Occ=0.000000D+00 E= 3.482793D+01
MO Center= 1.8D+00, 6.3D-01, 3.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.069028 5 C s 242 3.275005 9 C s
14 3.237208 1 C s 209 3.228555 8 C s
184 3.163350 7 C s 151 2.861967 6 C s
238 2.711568 9 C s 180 2.692198 7 C s
43 -2.546558 2 C s 205 -2.154987 8 C s
Vector 441 Occ=0.000000D+00 E= 3.535135D+01
MO Center= -3.1D+00, 8.1D-01, -1.6D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.638410 1 C s 6 5.630723 1 C s
14 4.424227 1 C s 43 -4.206172 2 C s
2 -4.152190 1 C s 39 3.957632 2 C s
18 -2.541751 1 C dxx 21 -2.530495 1 C dyy
23 -2.528970 1 C dzz 24 -2.485221 1 C dxx
Vector 442 Occ=0.000000D+00 E= 3.582751D+01
MO Center= 1.5D+00, 8.4D-02, 2.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 7.049152 11 C s 184 -5.761387 7 C s
242 4.301739 9 C s 271 -4.255562 10 C s
180 -3.978846 7 C s 176 3.104856 7 C s
296 2.830858 11 C s 292 -2.718325 11 C s
43 2.692671 2 C s 14 -2.544706 1 C s
Vector 443 Occ=0.000000D+00 E= 3.588770D+01
MO Center= -2.0D+00, 1.0D+00, -3.1D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.620514 2 C s 10 -5.918669 1 C s
35 4.237294 2 C s 31 -4.176191 2 C s
53 -3.371726 2 C dxx 56 -3.308324 2 C dyy
58 -3.246092 2 C dzz 50 -2.566703 2 C dyy
52 -2.570454 2 C dzz 47 -2.533082 2 C dxx
Vector 444 Occ=0.000000D+00 E= 3.596678D+01
MO Center= 1.7D+00, 9.7D-01, 3.8D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.154110 6 C s 213 -5.357506 8 C s
217 4.758112 8 C s 242 4.534746 9 C s
151 3.608099 6 C s 209 -3.249461 8 C s
147 -3.134209 6 C s 160 -2.794716 6 C px
172 -2.724174 6 C dyy 205 2.676259 8 C s
Vector 445 Occ=0.000000D+00 E= 3.614783D+01
MO Center= 1.3D+00, -4.7D-01, 1.1D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.761126 8 C s 304 -5.351820 11 C s
188 4.834303 7 C s 184 -4.100780 7 C s
267 -3.980834 10 C s 271 -3.922127 10 C s
300 -3.676593 11 C s 296 -3.531930 11 C s
209 3.170633 8 C s 159 3.028738 6 C s
Vector 446 Occ=0.000000D+00 E= 3.630644D+01
MO Center= 1.2D+00, -4.9D-01, 1.2D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 5.014156 10 C s 300 -4.681783 11 C s
238 4.512868 9 C s 126 -4.149611 5 C s
151 -3.412531 6 C s 234 -2.795068 9 C s
285 -2.382136 10 C dxx 127 -2.297087 5 C px
292 2.297618 11 C s 217 2.257456 8 C s
Vector 447 Occ=0.000000D+00 E= 3.639554D+01
MO Center= 7.2D-01, 2.6D-01, 2.6D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.892283 5 C s 122 3.715900 5 C s
242 -3.268671 9 C s 267 3.184293 10 C s
118 -3.090364 5 C s 180 -3.100586 7 C s
140 -3.002059 5 C dxx 217 -2.798112 8 C s
184 -2.603268 7 C s 300 -2.581010 11 C s
Vector 448 Occ=0.000000D+00 E= 3.686528D+01
MO Center= 9.4D-01, 4.0D-01, 3.0D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.996813 5 C s 271 -5.746422 10 C s
155 -4.442337 6 C s 122 4.085187 5 C s
242 3.936583 9 C s 300 3.636445 11 C s
118 -3.063502 5 C s 151 -2.977869 6 C s
209 -2.982234 8 C s 238 2.965305 9 C s
Vector 449 Occ=0.000000D+00 E= 6.723186D+01
MO Center= 1.3D-01, -2.4D+00, -2.9D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 4.696172 12 O s 325 3.922611 12 O s
354 3.372637 13 O s 358 3.266623 13 O s
321 -3.195307 12 O s 217 2.870915 8 C s
350 -2.693837 13 O s 159 -2.091627 6 C s
320 1.999927 12 O s 343 -1.830602 12 O dxx
Vector 450 Occ=0.000000D+00 E= 6.768140D+01
MO Center= -1.5D+00, 1.5D+00, -1.1D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.227003 3 O s 64 4.980342 3 O s
60 -4.200017 3 O s 217 -2.694797 8 C s
59 2.612414 3 O s 82 -2.518406 3 O dxx
85 -2.482195 3 O dyy 87 -2.482061 3 O dzz
72 -2.457304 3 O s 76 -2.286974 3 O dxx
Vector 451 Occ=0.000000D+00 E= 6.811325D+01
MO Center= -4.8D-02, -2.6D+00, -1.4D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 -6.059601 13 O s 329 5.913642 12 O s
354 -3.814444 13 O s 325 3.327691 12 O s
350 3.287144 13 O s 321 -2.911313 12 O s
126 2.726335 5 C s 272 2.318346 10 C px
377 2.065583 13 O dzz 349 -2.033504 13 O s
Vector 452 Occ=0.000000D+00 E= 6.898127D+01
MO Center= -1.2D+00, 3.4D-01, 4.7D-01, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.802339 4 O s 93 5.084155 4 O s
89 -4.476706 4 O s 127 3.170024 5 C px
217 -3.150819 8 C s 111 -3.052327 4 O dxx
116 -2.950597 4 O dzz 114 -2.921780 4 O dyy
88 2.742735 4 O s 108 -2.496318 4 O dyy
center of mass
--------------
x = 0.03223357 y = -0.04948644 z = -0.00648417
moments of inertia (a.u.)
------------------
1824.165787603646 272.821569786639 -217.986216264096
272.821569786639 2323.606158960787 -34.715429080666
-217.986216264096 -34.715429080666 3832.543484258169
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -47.000000 -47.000000 94.000000
1 1 0 0 -0.660200 -0.284755 -0.284755 -0.090691
1 0 1 0 1.578281 0.579449 0.579449 0.419384
1 0 0 1 0.846033 -0.072081 -0.072081 0.990196
2 2 0 0 -42.582869 -630.661126 -630.661126 1218.739382
2 1 1 0 3.145386 69.553751 69.553751 -135.962116
2 1 0 1 -0.360293 -57.461665 -57.461665 114.563037
2 0 2 0 -65.531781 -468.909015 -468.909015 872.286248
2 0 1 1 1.809865 -10.805141 -10.805141 23.420148
2 0 0 2 -58.078574 -70.963321 -70.963321 83.848068
Line search:
step= 1.00 grad=-1.6D-07 hess= 1.1D-08 energy= -648.178809 mode=accept
new step= 1.00 predicted energy= -648.178809
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 C 6.0000 -3.46485005 0.76150061 -0.14803348
2 C 6.0000 -2.02929190 1.09236364 -0.39132514
3 O 8.0000 -1.59653197 1.86898334 -1.18225641
4 O 8.0000 -1.22762752 0.34419783 0.44943984
5 C 6.0000 0.15767996 0.46467215 0.35177165
6 C 6.0000 0.75154014 1.69642775 0.56159965
7 C 6.0000 2.13078904 1.80293115 0.51963110
8 C 6.0000 2.91048832 0.68135531 0.27008137
9 C 6.0000 2.30366582 -0.54291291 0.06834026
10 C 6.0000 0.91650228 -0.68003409 0.10851767
11 C 6.0000 0.38230582 -2.06674080 -0.10919501
12 O 8.0000 1.08798631 -2.96563513 -0.47244160
13 O 8.0000 -0.91665029 -2.27883667 0.13666924
14 H 1.0000 -3.69838665 0.83857662 0.91380823
15 H 1.0000 -3.66003290 -0.26779641 -0.45571538
16 H 1.0000 -4.08998837 1.43583549 -0.72517822
17 H 1.0000 0.13260416 2.56276287 0.74617731
18 H 1.0000 2.59516931 2.76733387 0.68217141
19 H 1.0000 3.98904927 0.76296459 0.23648032
20 H 1.0000 2.88213408 -1.43605411 -0.12701735
21 H 1.0000 -1.32892914 -1.44874642 0.41364604
Atomic Mass
-----------
C 12.000000
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 779.8376488114
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0906905018 0.4193836781 0.9901961472
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C9H8O4 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 : 21
No. of electrons : 94
Alpha electrons : 47
Beta electrons : 47
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: 457
number of shells: 191
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-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.
--- ---------- --------- --------- ---------
C 0.70 49 20.0 434
O 0.60 49 18.0 434
H 0.35 45 21.0 434
Grid pruning is: on
Number of quadrature shells: 997
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 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.62485E-07
Largest S eigenvalue : 7.78894E-06
!! The overlap matrix has 5 vectors deemed linearly dependent with
eigenvalues:
4.62D-07 1.32D-06 3.50D-06 5.64D-06 7.79D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe0 formula=C9H8O4 charge=0 mult=1
Time after variat. SCF: 8330.1
Time prior to 1st pass: 8330.2
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.08 62083302
Stack Space remaining (MW): 62.26 62256188
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -648.1788094609 -1.43D+03 5.03D-07 2.64D-08 8389.9
d= 0,ls=0.0,diis 2 -648.1788094568 4.10D-09 3.33D-07 7.18D-08 8450.4
Total DFT energy = -648.178809456753
One electron energy = -2430.533238093801
Coulomb energy = 1088.056636596263
Exchange-Corr. energy = -85.539856770573
Nuclear repulsion energy = 779.837648811358
Numeric. integr. density = 93.999994382035
Total iterative time = 120.2s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.930201D+01
MO Center= -1.2D+00, 3.4D-01, 4.5D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.552835 4 O s 89 0.464187 4 O s
97 0.040649 4 O s
Vector 2 Occ=2.000000D+00 E=-1.925374D+01
MO Center= -9.2D-01, -2.3D+00, 1.4D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
349 0.552776 13 O s 350 0.464450 13 O s
358 0.031793 13 O s
Vector 3 Occ=2.000000D+00 E=-1.923253D+01
MO Center= -1.6D+00, 1.9D+00, -1.2D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.552749 3 O s 60 0.464518 3 O s
68 0.034359 3 O s
Vector 4 Occ=2.000000D+00 E=-1.919324D+01
MO Center= 1.1D+00, -3.0D+00, -4.7D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
320 0.552751 12 O s 321 0.464528 12 O s
329 0.034701 12 O s
Vector 5 Occ=2.000000D+00 E=-1.039242D+01
MO Center= -2.0D+00, 1.1D+00, -3.9D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565175 2 C s 31 0.455138 2 C s
39 0.078419 2 C s
Vector 6 Occ=2.000000D+00 E=-1.036346D+01
MO Center= 3.8D-01, -2.1D+00, -1.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
291 0.565209 11 C s 292 0.455025 11 C s
300 0.054865 11 C s 296 0.026044 11 C s
Vector 7 Occ=2.000000D+00 E=-1.032518D+01
MO Center= 1.6D-01, 4.6D-01, 3.5D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.565221 5 C s 118 0.454650 5 C s
126 0.047053 5 C s 122 0.029989 5 C s
Vector 8 Occ=2.000000D+00 E=-1.026776D+01
MO Center= 9.2D-01, -6.8D-01, 1.1D-01, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 0.565026 10 C s 263 0.454574 10 C s
271 0.036917 10 C s 267 0.032196 10 C s
Vector 9 Occ=2.000000D+00 E=-1.026013D+01
MO Center= -3.5D+00, 7.6D-01, -1.5D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565091 1 C s 2 0.455008 1 C s
10 0.055574 1 C s 14 0.031663 1 C s
6 0.027886 1 C s 43 -0.027502 2 C s
Vector 10 Occ=2.000000D+00 E=-1.025743D+01
MO Center= 2.1D+00, 1.8D+00, 5.2D-01, r^2= 8.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.556416 7 C s 176 0.447896 7 C s
146 0.096177 6 C s 147 0.077453 6 C s
184 0.041148 7 C s 180 0.031062 7 C s
Vector 11 Occ=2.000000D+00 E=-1.025546D+01
MO Center= 7.9D-01, 1.7D+00, 5.6D-01, r^2= 8.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.556834 6 C s 147 0.448103 6 C s
175 -0.096157 7 C s 176 -0.077356 7 C s
151 0.034007 6 C s 155 0.033457 6 C s
Vector 12 Occ=2.000000D+00 E=-1.025214D+01
MO Center= 2.3D+00, -5.3D-01, 7.1D-02, r^2= 5.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 0.561490 9 C s 234 0.451875 9 C s
204 0.062584 8 C s 205 0.050440 8 C s
238 0.033221 9 C s 242 0.031455 9 C s
Vector 13 Occ=2.000000D+00 E=-1.024910D+01
MO Center= 2.9D+00, 6.7D-01, 2.7D-01, r^2= 5.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 0.561186 8 C s 205 0.451691 8 C s
233 -0.062802 9 C s 234 -0.050472 9 C s
213 0.039440 8 C s 209 0.032711 8 C s
Vector 14 Occ=2.000000D+00 E=-1.183011D+00
MO Center= -1.3D+00, 7.2D-01, -3.6D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.418319 4 O s 97 0.255213 4 O s
64 0.230410 3 O s 35 0.197008 2 C s
68 0.147529 3 O s 89 -0.140021 4 O s
122 0.093130 5 C s 88 -0.090681 4 O s
31 -0.086177 2 C s 39 0.085176 2 C s
Vector 15 Occ=2.000000D+00 E=-1.141405D+00
MO Center= -2.7D-01, -2.1D+00, -5.0D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
354 0.407381 13 O s 325 0.242264 12 O s
358 0.241876 13 O s 296 0.221886 11 C s
350 -0.136646 13 O s 329 0.128282 12 O s
292 -0.095565 11 C s 349 -0.088597 13 O s
321 -0.082314 12 O s 64 -0.081328 3 O s
Vector 16 Occ=2.000000D+00 E=-1.098026D+00
MO Center= -1.5D+00, 1.2D+00, -5.5D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.416010 3 O s 93 -0.298151 4 O s
68 0.248461 3 O s 97 -0.197533 4 O s
60 -0.142045 3 O s 35 0.125873 2 C s
89 0.099501 4 O s 38 -0.092395 2 C pz
59 -0.092245 3 O s 37 0.088502 2 C py
Vector 17 Occ=2.000000D+00 E=-1.055848D+00
MO Center= 3.2D-01, -2.5D+00, -1.9D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 0.408939 12 O s 354 -0.315334 13 O s
329 0.281885 12 O s 358 -0.193876 13 O s
321 -0.140415 12 O s 297 0.112477 11 C px
350 0.105531 13 O s 296 0.098430 11 C s
320 -0.091098 12 O s 293 0.089776 11 C px
Vector 18 Occ=2.000000D+00 E=-9.176292D-01
MO Center= 1.3D+00, 4.9D-01, 2.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.215006 10 C s 122 0.213564 5 C s
238 0.200332 9 C s 151 0.196656 6 C s
180 0.197337 7 C s 209 0.182852 8 C s
93 -0.080380 4 O s 263 -0.080428 10 C s
271 0.078346 10 C s 118 -0.077514 5 C s
Vector 19 Occ=2.000000D+00 E=-8.321162D-01
MO Center= -9.6D-01, 7.0D-01, 7.7D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.271138 1 C s 35 0.201314 2 C s
209 0.180849 8 C s 122 -0.167172 5 C s
180 0.149347 7 C s 94 -0.126370 4 O px
68 -0.106985 3 O s 64 -0.104301 3 O s
238 0.104625 9 C s 2 -0.098566 1 C s
Vector 20 Occ=2.000000D+00 E=-8.127717D-01
MO Center= 1.1D+00, 3.5D-01, 2.6D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.278488 10 C s 151 -0.246122 6 C s
180 -0.223619 7 C s 238 0.200417 9 C s
263 -0.102147 10 C s 124 -0.089024 5 C py
147 0.088776 6 C s 6 0.086987 1 C s
296 0.085677 11 C s 176 0.084761 7 C s
Vector 21 Occ=2.000000D+00 E=-7.857395D-01
MO Center= -2.8D-01, 6.7D-01, 1.1D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.267944 1 C s 209 -0.233341 8 C s
122 0.191377 5 C s 151 0.173232 6 C s
238 -0.157578 9 C s 93 -0.111489 4 O s
2 -0.099314 1 C s 36 -0.090887 2 C px
205 0.085574 8 C s 10 0.080360 1 C s
Vector 22 Occ=2.000000D+00 E=-6.975893D-01
MO Center= -3.7D-01, 3.7D-01, 1.7D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.188363 4 O px 209 0.184445 8 C s
6 0.157825 1 C s 98 0.146023 4 O px
35 -0.143102 2 C s 90 0.125555 4 O px
296 -0.125204 11 C s 151 -0.123571 6 C s
267 -0.118592 10 C s 122 0.115922 5 C s
Vector 23 Occ=2.000000D+00 E=-6.807388D-01
MO Center= 1.2D+00, 2.4D-01, 2.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.241261 7 C s 238 -0.218626 9 C s
296 0.185715 11 C s 151 -0.152450 6 C s
124 -0.118334 5 C py 211 0.113299 8 C py
267 0.109718 10 C s 354 -0.105126 13 O s
268 -0.097095 10 C px 419 0.089099 18 H s
Vector 24 Occ=2.000000D+00 E=-6.450025D-01
MO Center= -3.3D-01, -1.5D+00, 1.5D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
355 0.247042 13 O px 296 0.207488 11 C s
351 0.165442 13 O px 359 0.158694 13 O px
449 -0.155651 21 H s 297 -0.131309 11 C px
325 -0.130461 12 O s 448 -0.127053 21 H s
356 -0.115630 13 O py 329 -0.109205 12 O s
Vector 25 Occ=2.000000D+00 E=-6.245779D-01
MO Center= 5.9D-01, 2.7D-01, 2.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.175205 5 C s 238 -0.150455 9 C s
269 0.146638 10 C py 35 0.142617 2 C s
123 0.127822 5 C px 151 -0.122302 6 C s
439 -0.103648 20 H s 265 0.099995 10 C py
242 -0.097741 9 C s 409 -0.097489 17 H s
Vector 26 Occ=2.000000D+00 E=-5.734425D-01
MO Center= 9.3D-01, -6.8D-02, 1.6D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.151041 8 C s 429 0.124244 19 H s
298 0.122425 11 C py 238 -0.121270 9 C s
93 -0.115519 4 O s 152 -0.115735 6 C px
356 0.108747 13 O py 269 -0.106174 10 C py
296 0.106566 11 C s 180 -0.105573 7 C s
Vector 27 Occ=2.000000D+00 E=-5.452826D-01
MO Center= -1.9D+00, 9.8D-01, -3.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.225051 2 C s 68 -0.166895 3 O s
36 -0.163707 2 C px 65 -0.160918 3 O px
7 0.151371 1 C px 14 -0.142605 1 C s
64 -0.142832 3 O s 69 -0.121721 3 O px
44 -0.113488 2 C px 61 -0.110783 3 O px
Vector 28 Occ=2.000000D+00 E=-5.429491D-01
MO Center= -3.6D-01, 8.1D-01, -1.1D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.187162 3 O s 68 0.164427 3 O s
94 -0.139168 4 O px 35 -0.131601 2 C s
95 -0.128549 4 O py 67 -0.124608 3 O pz
99 -0.121515 4 O py 98 -0.114889 4 O px
66 0.109733 3 O py 97 0.108671 4 O s
Vector 29 Occ=2.000000D+00 E=-5.364458D-01
MO Center= -7.8D-01, 6.1D-01, 5.0D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.201034 4 O pz 100 0.184415 4 O pz
92 0.135455 4 O pz 37 0.115273 2 C py
14 -0.111337 1 C s 304 0.110760 11 C s
66 0.101551 3 O py 38 0.096582 2 C pz
272 0.093244 10 C px 131 -0.090318 5 C px
Vector 30 Occ=2.000000D+00 E=-5.117574D-01
MO Center= 9.7D-01, 7.6D-01, 1.6D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.161210 7 C py 210 0.143068 8 C px
419 0.130587 18 H s 296 -0.121285 11 C s
178 0.111019 7 C py 429 0.103090 19 H s
124 -0.100253 5 C py 269 0.100729 10 C py
206 0.099434 8 C px 66 0.094766 3 O py
Vector 31 Occ=2.000000D+00 E=-4.974841D-01
MO Center= -7.0D-01, 6.7D-01, -1.3D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.161100 3 O pz 37 0.130952 2 C py
71 0.117973 3 O pz 63 0.110002 3 O pz
181 -0.110506 7 C px 379 0.104056 14 H s
211 -0.102555 8 C py 68 -0.100407 3 O s
240 0.099970 9 C py 9 0.097743 1 C pz
Vector 32 Occ=2.000000D+00 E=-4.763534D-01
MO Center= 1.8D-02, -1.7D+00, -1.2D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
299 0.223728 11 C pz 357 0.192430 13 O pz
361 0.163793 13 O pz 295 0.144202 11 C pz
353 0.128165 13 O pz 328 0.126601 12 O pz
303 0.114868 11 C pz 327 -0.112907 12 O py
332 0.108710 12 O pz 270 0.100104 10 C pz
Vector 33 Occ=2.000000D+00 E=-4.719969D-01
MO Center= 9.2D-01, -1.6D-01, 1.1D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.155352 6 C py 409 0.138315 17 H s
439 -0.138411 20 H s 240 0.122221 9 C py
239 -0.113002 9 C px 408 0.107752 17 H s
149 0.106867 6 C py 267 0.104278 10 C s
438 -0.104018 20 H s 122 -0.100792 5 C s
Vector 34 Occ=2.000000D+00 E=-4.644108D-01
MO Center= 6.3D-01, -1.4D+00, -1.3D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 0.213626 12 O s 325 0.188610 12 O s
327 -0.185941 12 O py 297 -0.134060 11 C px
323 -0.131021 12 O py 331 -0.127259 12 O py
326 0.121931 12 O px 298 0.112801 11 C py
328 -0.111364 12 O pz 239 -0.099734 9 C px
Vector 35 Occ=2.000000D+00 E=-4.570867D-01
MO Center= -2.1D+00, 4.6D-01, -3.0D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.178171 1 C py 399 0.149084 16 H s
96 -0.137602 4 O pz 68 0.134069 3 O s
66 0.128616 3 O py 389 -0.125321 15 H s
4 0.123300 1 C py 67 -0.118860 3 O pz
14 0.115131 1 C s 100 -0.115246 4 O pz
Vector 36 Occ=2.000000D+00 E=-4.482471D-01
MO Center= -1.7D+00, 7.6D-01, -5.5D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
399 0.183997 16 H s 7 -0.164342 1 C px
94 -0.140959 4 O px 9 -0.138106 1 C pz
398 0.127863 16 H s 98 -0.126921 4 O px
210 0.118331 8 C px 123 0.117153 5 C px
3 -0.112248 1 C px 93 0.108343 4 O s
Vector 37 Occ=2.000000D+00 E=-4.342245D-01
MO Center= -1.4D+00, 5.8D-01, 8.1D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.183673 4 O py 99 0.180473 4 O py
128 -0.158296 5 C py 379 -0.152575 14 H s
9 -0.149060 1 C pz 389 0.148698 15 H s
91 0.124612 4 O py 8 -0.123395 1 C py
66 0.109436 3 O py 211 -0.107699 8 C py
Vector 38 Occ=2.000000D+00 E=-4.286368D-01
MO Center= 6.4D-01, -4.3D-01, 2.1D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
356 0.221574 13 O py 358 -0.163943 13 O s
360 0.164647 13 O py 352 0.151282 13 O py
354 -0.137976 13 O s 181 0.130360 7 C px
419 0.123994 18 H s 152 -0.120847 6 C px
449 0.120326 21 H s 182 0.110672 7 C py
Vector 39 Occ=2.000000D+00 E=-4.084028D-01
MO Center= 1.1D-01, 6.3D-01, -7.3D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.153744 3 O pz 183 -0.123158 7 C pz
71 0.120654 3 O pz 125 -0.118066 5 C pz
66 0.115364 3 O py 154 -0.114362 6 C pz
241 -0.112086 9 C pz 70 0.104480 3 O py
63 0.103578 3 O pz 37 0.099867 2 C py
Vector 40 Occ=2.000000D+00 E=-3.975711D-01
MO Center= 1.3D+00, 5.5D-01, 1.6D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.143248 7 C py 240 0.131184 9 C py
212 -0.116027 8 C pz 439 -0.116063 20 H s
211 -0.103270 8 C py 186 0.097921 7 C py
178 0.096764 7 C py 124 0.090172 5 C py
244 0.088918 9 C py 438 -0.088979 20 H s
Vector 41 Occ=2.000000D+00 E=-3.881161D-01
MO Center= 8.9D-01, -3.7D-02, 1.5D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
356 0.161983 13 O py 268 0.146030 10 C px
210 0.142554 8 C px 239 -0.141455 9 C px
360 0.126772 13 O py 429 0.121121 19 H s
352 0.110103 13 O py 96 -0.109068 4 O pz
152 0.108819 6 C px 181 -0.107518 7 C px
Vector 42 Occ=2.000000D+00 E=-3.635012D-01
MO Center= -1.1D-01, 2.6D-01, -2.3D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 0.223724 5 C py 95 -0.198070 4 O py
99 -0.197224 4 O py 96 -0.136046 4 O pz
100 -0.136460 4 O pz 91 -0.134358 4 O py
66 0.130651 3 O py 67 0.126978 3 O pz
356 -0.126416 13 O py 70 0.116037 3 O py
Vector 43 Occ=2.000000D+00 E=-3.393288D-01
MO Center= 6.9D-02, -2.2D+00, -9.1D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
357 0.306250 13 O pz 361 0.280698 13 O pz
328 -0.261495 12 O pz 332 -0.221111 12 O pz
353 0.204199 13 O pz 324 -0.174076 12 O pz
299 -0.079281 11 C pz 355 0.075131 13 O px
101 -0.074143 4 O s 356 -0.072109 13 O py
Vector 44 Occ=2.000000D+00 E=-3.297994D-01
MO Center= -1.6D+00, 1.4D+00, -7.6D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.358813 3 O px 69 0.322171 3 O px
61 0.243038 3 O px 14 0.215061 1 C s
43 -0.163636 2 C s 44 0.143682 2 C px
95 -0.127253 4 O py 99 -0.117175 4 O py
67 0.113132 3 O pz 71 0.104944 3 O pz
Vector 45 Occ=2.000000D+00 E=-3.004438D-01
MO Center= 8.9D-01, -2.3D+00, -2.8D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
326 0.290726 12 O px 330 0.259048 12 O px
327 0.242346 12 O py 331 0.221443 12 O py
322 0.197845 12 O px 323 0.164059 12 O py
304 -0.124934 11 C s 355 0.125214 13 O px
269 0.122159 10 C py 300 -0.111023 11 C s
Vector 46 Occ=2.000000D+00 E=-2.908839D-01
MO Center= 1.3D+00, -3.1D-02, 1.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
270 0.223139 10 C pz 183 -0.198993 7 C pz
274 0.172805 10 C pz 187 -0.161904 7 C pz
154 -0.143952 6 C pz 241 0.144584 9 C pz
266 0.139211 10 C pz 328 -0.130647 12 O pz
179 -0.125435 7 C pz 158 -0.116309 6 C pz
Vector 47 Occ=2.000000D+00 E=-2.855924D-01
MO Center= 1.3D+00, 5.6D-01, 3.0D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.221536 5 C pz 212 -0.219118 8 C pz
129 0.189414 5 C pz 216 -0.181697 8 C pz
154 0.169793 6 C pz 241 -0.163099 9 C pz
121 0.138572 5 C pz 158 0.138678 6 C pz
208 -0.138127 8 C pz 245 -0.128328 9 C pz
Vector 48 Occ=0.000000D+00 E=-6.090113D-02
MO Center= 1.1D+00, -2.4D-01, 1.4D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 0.450823 10 C pz 133 -0.342000 5 C pz
187 0.270216 7 C pz 191 0.261020 7 C pz
274 0.243882 10 C pz 131 -0.233575 5 C px
249 -0.225408 9 C pz 43 -0.219810 2 C s
303 0.210639 11 C pz 129 -0.201943 5 C pz
Vector 49 Occ=0.000000D+00 E=-3.560064D-02
MO Center= 2.8D-01, 8.1D-01, 6.2D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -0.675875 2 C s 14 0.628125 1 C s
162 0.456743 6 C pz 131 -0.353550 5 C px
133 -0.353971 5 C pz 217 -0.342272 8 C s
160 0.329449 6 C px 188 -0.311178 7 C s
41 0.281189 2 C py 249 0.280029 9 C pz
Vector 50 Occ=0.000000D+00 E=-1.626346D-02
MO Center= -9.5D-01, 9.4D-01, 5.6D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.105486 1 C s 381 -0.745738 14 H s
411 -0.720593 17 H s 217 0.532274 8 C s
131 0.499278 5 C px 44 0.411401 2 C px
160 -0.406894 6 C px 161 0.341419 6 C py
42 0.321917 2 C pz 220 0.318754 8 C pz
Vector 51 Occ=0.000000D+00 E=-1.080660D-02
MO Center= -2.8D+00, 7.7D-01, 3.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.630674 1 C s 217 1.257838 8 C s
43 -1.227116 2 C s 381 -1.199459 14 H s
411 -1.130649 17 H s 391 -1.057279 15 H s
160 -0.912120 6 C px 401 -0.634062 16 H s
246 0.562888 9 C s 190 0.503928 7 C py
Vector 52 Occ=0.000000D+00 E= 1.382189D-03
MO Center= 2.3D+00, 2.1D+00, 5.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.072888 1 C s 43 -2.470859 2 C s
421 2.449403 18 H s 217 -2.241684 8 C s
190 -1.798469 7 C py 431 1.805413 19 H s
131 -1.493896 5 C px 188 -1.189585 7 C s
160 1.044950 6 C px 411 0.962973 17 H s
Vector 53 Occ=0.000000D+00 E= 1.725062D-02
MO Center= 1.4D+00, 9.8D-01, 5.1D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
411 3.439058 17 H s 217 2.823924 8 C s
431 -2.684885 19 H s 161 -2.251969 6 C py
159 -2.220225 6 C s 218 1.924086 8 C px
441 -1.898917 20 H s 189 -1.844247 7 C px
248 -1.655835 9 C py 421 1.112887 18 H s
Vector 54 Occ=0.000000D+00 E= 2.555691D-02
MO Center= -2.3D+00, 7.0D-01, 3.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.160882 1 C s 43 -4.397568 2 C s
401 -2.766519 16 H s 451 1.888711 21 H s
411 1.847297 17 H s 131 -1.759973 5 C px
160 1.594005 6 C px 248 1.362274 9 C py
161 -1.256565 6 C py 431 -1.260997 19 H s
Vector 55 Occ=0.000000D+00 E= 3.255371D-02
MO Center= -2.0D+00, 4.6D-01, 1.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.837701 1 C s 43 -4.847373 2 C s
381 -3.156296 14 H s 44 2.402353 2 C px
431 -2.094486 19 H s 15 1.812936 1 C px
411 1.812869 17 H s 160 1.704518 6 C px
218 1.662561 8 C px 391 1.602991 15 H s
Vector 56 Occ=0.000000D+00 E= 3.360654D-02
MO Center= 2.5D-01, 8.5D-01, 2.1D-01, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
421 -4.387697 18 H s 14 4.264354 1 C s
43 -3.459440 2 C s 190 3.372970 7 C py
411 2.840051 17 H s 441 2.835676 20 H s
161 -2.219690 6 C py 248 2.220699 9 C py
401 1.538932 16 H s 277 -1.529069 10 C py
Vector 57 Occ=0.000000D+00 E= 4.364040D-02
MO Center= 4.8D-01, -5.4D-01, 1.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 1.592826 15 H s 401 -1.291269 16 H s
14 -1.194365 1 C s 431 0.949410 19 H s
451 -0.921842 21 H s 220 0.804139 8 C pz
133 -0.791569 5 C pz 191 -0.761397 7 C pz
190 0.743354 7 C py 421 -0.734935 18 H s
Vector 58 Occ=0.000000D+00 E= 4.666458D-02
MO Center= -3.7D-01, 3.3D-01, 2.6D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.820359 1 C s 43 -5.212571 2 C s
44 2.228003 2 C px 188 -2.133658 7 C s
391 -2.117063 15 H s 401 2.092607 16 H s
441 -2.049119 20 H s 421 1.846807 18 H s
411 -1.832638 17 H s 15 1.629730 1 C px
Vector 59 Occ=0.000000D+00 E= 5.076696D-02
MO Center= 3.9D-01, 8.1D-03, 1.1D-01, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.715908 1 C s 43 -7.670107 2 C s
218 -4.349956 8 C px 431 4.277728 19 H s
441 -4.132184 20 H s 217 4.092672 8 C s
159 -3.904201 6 C s 44 3.838203 2 C px
247 3.152258 9 C px 15 2.956336 1 C px
Vector 60 Occ=0.000000D+00 E= 5.756996D-02
MO Center= 2.0D-01, 7.1D-01, -4.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.559392 1 C s 44 4.158560 2 C px
217 -3.410356 8 C s 160 2.805833 6 C px
431 -2.803184 19 H s 441 2.723397 20 H s
421 2.686512 18 H s 159 2.581377 6 C s
190 -2.556320 7 C py 381 2.381952 14 H s
Vector 61 Occ=0.000000D+00 E= 6.251458D-02
MO Center= -5.7D-01, 1.4D-01, 7.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 4.273810 5 C px 451 2.730264 21 H s
391 -2.714584 15 H s 14 2.467739 1 C s
411 -2.086581 17 H s 401 2.039910 16 H s
101 1.808866 4 O s 161 1.568568 6 C py
160 -1.549146 6 C px 304 -1.332812 11 C s
Vector 62 Occ=0.000000D+00 E= 7.128795D-02
MO Center= -8.1D-03, 8.4D-01, -7.0D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
411 3.219716 17 H s 160 2.793409 6 C px
421 -2.730225 18 H s 431 2.270402 19 H s
188 -2.193592 7 C s 304 1.808581 11 C s
381 -1.669362 14 H s 190 1.657328 7 C py
247 1.549659 9 C px 159 -1.506980 6 C s
Vector 63 Occ=0.000000D+00 E= 8.031497D-02
MO Center= -6.6D-01, -7.2D-01, 1.6D-02, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.670886 2 C s 14 -7.359471 1 C s
131 4.828192 5 C px 217 4.617258 8 C s
441 -4.420105 20 H s 160 -3.832892 6 C px
188 3.640257 7 C s 248 -3.174423 9 C py
15 -3.143701 1 C px 159 -3.077172 6 C s
Vector 64 Occ=0.000000D+00 E= 8.411893D-02
MO Center= 4.2D-01, 1.7D-01, -1.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 3.157757 10 C pz 133 -2.529363 5 C pz
304 -1.904792 11 C s 131 -1.894385 5 C px
411 1.812116 17 H s 14 -1.789825 1 C s
307 -1.768467 11 C pz 249 -1.645704 9 C pz
217 -1.608026 8 C s 188 1.579680 7 C s
Vector 65 Occ=0.000000D+00 E= 9.293472D-02
MO Center= -1.7D+00, 4.2D-01, 2.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 6.078568 7 C s 217 5.569552 8 C s
304 -4.767804 11 C s 17 3.671319 1 C pz
160 -3.552306 6 C px 381 -3.496847 14 H s
44 -3.470619 2 C px 130 -2.964467 5 C s
277 -2.676496 10 C py 189 -2.247123 7 C px
Vector 66 Occ=0.000000D+00 E= 9.442506D-02
MO Center= -7.9D-01, 7.8D-01, -5.0D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.821676 1 C s 44 3.598482 2 C px
131 2.964446 5 C px 421 2.469982 18 H s
190 -2.400451 7 C py 46 2.263640 2 C pz
278 -2.200832 10 C pz 133 2.130754 5 C pz
381 -2.088410 14 H s 16 2.072303 1 C py
Vector 67 Occ=0.000000D+00 E= 1.006366D-01
MO Center= -1.3D+00, 1.2D-01, -3.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.370254 2 C s 304 15.236083 11 C s
188 -10.864094 7 C s 14 -9.875400 1 C s
159 -6.798941 6 C s 277 6.610133 10 C py
219 6.436529 8 C py 247 5.356684 9 C px
190 5.133791 7 C py 15 -4.780434 1 C px
Vector 68 Occ=0.000000D+00 E= 1.047117D-01
MO Center= 1.6D+00, 1.0D+00, 2.9D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 8.970291 8 C s 131 6.198312 5 C px
190 5.532012 7 C py 159 -4.822937 6 C s
160 -4.358463 6 C px 14 3.966452 1 C s
421 -3.880506 18 H s 304 3.714362 11 C s
219 3.631456 8 C py 44 3.240656 2 C px
Vector 69 Occ=0.000000D+00 E= 1.079622D-01
MO Center= -4.6D-01, 7.6D-01, 3.4D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.804097 6 C s 217 -10.685728 8 C s
189 6.587278 7 C px 131 -5.262219 5 C px
161 4.955463 6 C py 275 4.821785 10 C s
130 4.624726 5 C s 411 -4.511502 17 H s
190 -4.313130 7 C py 43 3.821179 2 C s
Vector 70 Occ=0.000000D+00 E= 1.164044D-01
MO Center= -2.9D-01, 6.1D-01, 2.6D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.695944 1 C s 217 17.232968 8 C s
188 14.210108 7 C s 304 -13.169360 11 C s
43 -12.486263 2 C s 160 -9.941744 6 C px
130 -6.315325 5 C s 44 5.933531 2 C px
132 -5.684955 5 C py 159 -5.428666 6 C s
Vector 71 Occ=0.000000D+00 E= 1.226979D-01
MO Center= 7.0D-01, 2.7D-01, 3.4D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 8.135304 7 C s 304 -7.445772 11 C s
160 -5.274089 6 C px 411 -4.544412 17 H s
246 -4.135767 9 C s 43 3.981253 2 C s
219 -3.828505 8 C py 130 -3.648293 5 C s
218 -3.205123 8 C px 451 3.205919 21 H s
Vector 72 Occ=0.000000D+00 E= 1.240506D-01
MO Center= 1.8D+00, -2.8D-02, 4.5D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 -14.549976 11 C s 188 14.469201 7 C s
218 10.799978 8 C px 159 9.984433 6 C s
431 -8.673031 19 H s 219 -8.199040 8 C py
43 8.044398 2 C s 14 -7.491834 1 C s
247 -7.253645 9 C px 246 -5.713566 9 C s
Vector 73 Occ=0.000000D+00 E= 1.290287D-01
MO Center= 8.6D-01, 6.9D-01, 2.6D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.128407 8 C s 411 5.975124 17 H s
161 -4.731747 6 C py 431 -4.213850 19 H s
218 3.965973 8 C px 159 -3.336147 6 C s
248 -3.192539 9 C py 44 -3.099551 2 C px
189 -3.062680 7 C px 391 -2.587704 15 H s
Vector 74 Occ=0.000000D+00 E= 1.315906D-01
MO Center= 1.9D+00, 1.2D+00, 4.2D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 11.296604 11 C s 190 10.962279 7 C py
188 -9.935068 7 C s 421 -9.614944 18 H s
43 -6.973449 2 C s 159 -6.624478 6 C s
248 6.239047 9 C py 219 5.606476 8 C py
277 4.664525 10 C py 441 4.664670 20 H s
Vector 75 Occ=0.000000D+00 E= 1.366129D-01
MO Center= 4.5D-01, -4.1D-02, 4.6D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 7.472724 8 C s 14 -5.406380 1 C s
441 -4.817898 20 H s 44 -4.587131 2 C px
189 -4.601728 7 C px 451 -4.182344 21 H s
248 -4.134889 9 C py 131 -3.568525 5 C px
160 -3.304893 6 C px 246 3.295475 9 C s
Vector 76 Occ=0.000000D+00 E= 1.396698D-01
MO Center= -1.7D-01, 5.0D-01, 2.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.855993 8 C s 159 -4.041902 6 C s
401 -3.034501 16 H s 160 -2.935942 6 C px
17 -2.709424 1 C pz 451 2.656561 21 H s
189 -2.572174 7 C px 381 2.579031 14 H s
190 2.287357 7 C py 277 2.134991 10 C py
Vector 77 Occ=0.000000D+00 E= 1.416044D-01
MO Center= -1.0D+00, 7.0D-01, 3.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 21.917005 1 C s 43 -14.899147 2 C s
188 -10.483345 7 C s 160 8.667263 6 C px
217 -6.629091 8 C s 44 6.281781 2 C px
304 4.746306 11 C s 130 4.627979 5 C s
411 4.592204 17 H s 131 -4.291157 5 C px
Vector 78 Occ=0.000000D+00 E= 1.466800D-01
MO Center= 2.4D-01, -5.7D-01, -1.1D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 14.761271 8 C s 159 -9.054226 6 C s
14 -7.752572 1 C s 189 -7.306765 7 C px
160 -6.851417 6 C px 190 5.347933 7 C py
391 4.301806 15 H s 304 4.118259 11 C s
219 3.846711 8 C py 246 3.281248 9 C s
Vector 79 Occ=0.000000D+00 E= 1.513105D-01
MO Center= -1.0D+00, 1.3D+00, -8.5D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.705811 1 C s 44 8.839617 2 C px
43 -6.762108 2 C s 217 -6.625189 8 C s
160 5.629074 6 C px 133 4.409201 5 C pz
401 4.099173 16 H s 15 4.011655 1 C px
162 -3.927645 6 C pz 451 -3.659542 21 H s
Vector 80 Occ=0.000000D+00 E= 1.525961D-01
MO Center= 5.6D-01, -9.7D-02, 2.2D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 7.921825 20 H s 247 -7.141609 9 C px
219 -6.255400 8 C py 248 6.091134 9 C py
14 -5.893195 1 C s 217 -5.842980 8 C s
44 -5.755534 2 C px 189 5.296868 7 C px
305 -4.892488 11 C px 131 -4.859462 5 C px
Vector 81 Occ=0.000000D+00 E= 1.602434D-01
MO Center= -6.6D-01, 2.0D-01, 3.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.954447 1 C s 43 -17.016364 2 C s
217 -8.539506 8 C s 44 7.348521 2 C px
160 6.945264 6 C px 188 -6.001725 7 C s
132 4.905857 5 C py 248 4.586781 9 C py
15 4.214219 1 C px 381 -4.151180 14 H s
Vector 82 Occ=0.000000D+00 E= 1.647497D-01
MO Center= 7.4D-01, -8.0D-01, -1.7D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.484831 2 C s 14 -12.861572 1 C s
188 8.125050 7 C s 304 -7.680990 11 C s
218 6.398899 8 C px 130 -6.197910 5 C s
217 5.950839 8 C s 431 -5.763573 19 H s
246 -5.363643 9 C s 305 5.274772 11 C px
Vector 83 Occ=0.000000D+00 E= 1.709416D-01
MO Center= -5.7D-01, 6.6D-01, 1.4D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 10.346471 8 C s 219 8.239978 8 C py
159 -7.508577 6 C s 189 -7.398950 7 C px
188 -7.284636 7 C s 304 4.651135 11 C s
391 4.524041 15 H s 246 4.336834 9 C s
421 4.122579 18 H s 160 -3.996659 6 C px
Vector 84 Occ=0.000000D+00 E= 1.729569D-01
MO Center= -5.1D-01, 2.5D-01, 5.8D-02, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 27.044384 8 C s 159 -19.881661 6 C s
160 -13.525065 6 C px 189 -11.283325 7 C px
190 10.324368 7 C py 275 -9.530939 10 C s
131 9.161920 5 C px 218 -9.078811 8 C px
130 -8.579870 5 C s 441 -8.617974 20 H s
Vector 85 Occ=0.000000D+00 E= 1.842631D-01
MO Center= -1.8D-01, 2.9D-01, 2.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 15.464068 1 C s 217 -13.200880 8 C s
188 -12.685100 7 C s 43 -9.604731 2 C s
161 8.152389 6 C py 44 7.701880 2 C px
159 7.699691 6 C s 218 7.112197 8 C px
411 -6.739491 17 H s 160 5.883286 6 C px
Vector 86 Occ=0.000000D+00 E= 1.873557D-01
MO Center= -2.2D-02, 4.7D-01, -1.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 34.851259 1 C s 43 -29.730606 2 C s
44 15.054963 2 C px 217 10.675744 8 C s
15 9.024447 1 C px 160 -7.160342 6 C px
159 -6.834140 6 C s 304 -5.915453 11 C s
131 4.710174 5 C px 218 -4.527378 8 C px
Vector 87 Occ=0.000000D+00 E= 1.910364D-01
MO Center= 8.8D-01, 4.9D-01, 2.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 24.231495 8 C s 159 -17.833649 6 C s
189 -15.449230 7 C px 304 9.282678 11 C s
275 -8.208941 10 C s 219 8.084705 8 C py
190 7.193075 7 C py 43 -7.047239 2 C s
131 -6.660641 5 C px 161 -6.303718 6 C py
Vector 88 Occ=0.000000D+00 E= 1.944060D-01
MO Center= 7.6D-01, 5.8D-01, 2.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.041443 1 C s 44 14.496322 2 C px
131 11.349000 5 C px 277 -7.393644 10 C py
130 -5.886469 5 C s 43 -4.955216 2 C s
246 -4.885065 9 C s 15 4.004936 1 C px
133 3.759929 5 C pz 247 3.230056 9 C px
Vector 89 Occ=0.000000D+00 E= 1.978931D-01
MO Center= 1.7D-01, 1.3D-01, 3.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -23.825205 2 C s 14 22.613885 1 C s
217 18.304907 8 C s 159 -10.498392 6 C s
131 -9.606797 5 C px 189 -9.504859 7 C px
44 8.099795 2 C px 304 -6.845994 11 C s
132 -4.999137 5 C py 247 -4.794797 9 C px
Vector 90 Occ=0.000000D+00 E= 2.017298D-01
MO Center= -2.8D-01, 9.5D-03, 4.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 -24.074160 11 C s 188 23.200873 7 C s
14 21.080606 1 C s 43 -20.407574 2 C s
277 -12.662277 10 C py 276 -11.289287 10 C px
246 -10.989299 9 C s 219 -10.557793 8 C py
130 -8.023265 5 C s 160 -7.404405 6 C px
Vector 91 Occ=0.000000D+00 E= 2.058947D-01
MO Center= 4.7D-01, 3.9D-01, 3.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 26.131859 1 C s 217 -26.014275 8 C s
43 -25.840440 2 C s 159 16.877789 6 C s
188 -16.386830 7 C s 189 13.526236 7 C px
130 13.159314 5 C s 160 12.675417 6 C px
161 10.245692 6 C py 304 9.194924 11 C s
Vector 92 Occ=0.000000D+00 E= 2.143604D-01
MO Center= -9.9D-01, 6.7D-02, 1.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 28.433154 8 C s 159 -18.163939 6 C s
43 -15.490174 2 C s 14 14.123300 1 C s
189 -12.912906 7 C px 160 -11.228153 6 C px
130 -8.929739 5 C s 188 7.456116 7 C s
275 -7.136501 10 C s 161 -6.641928 6 C py
Vector 93 Occ=0.000000D+00 E= 2.167104D-01
MO Center= 4.1D-01, 2.6D-01, 3.3D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 25.716458 1 C s 44 17.060870 2 C px
278 -10.724472 10 C pz 133 9.771628 5 C pz
43 -9.263173 2 C s 217 -8.937842 8 C s
131 8.599473 5 C px 160 7.966668 6 C px
132 -6.364298 5 C py 15 6.028021 1 C px
Vector 94 Occ=0.000000D+00 E= 2.276707D-01
MO Center= -3.7D-01, 8.6D-01, -1.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 39.014659 8 C s 160 -24.760840 6 C px
188 19.619191 7 C s 159 -18.521048 6 C s
43 -15.593176 2 C s 189 -13.868168 7 C px
130 -11.877091 5 C s 276 -10.702363 10 C px
304 -9.764558 11 C s 161 -8.539726 6 C py
Vector 95 Occ=0.000000D+00 E= 2.410288D-01
MO Center= 3.4D-01, -4.9D-01, 5.4D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 7.696072 5 C px 133 5.155179 5 C pz
189 5.055136 7 C px 217 -5.079815 8 C s
304 4.659698 11 C s 43 4.425121 2 C s
305 4.010406 11 C px 277 3.982503 10 C py
247 3.738046 9 C px 278 -3.595917 10 C pz
Vector 96 Occ=0.000000D+00 E= 2.427592D-01
MO Center= -6.5D-01, 7.5D-01, 2.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 46.137350 8 C s 159 -29.755929 6 C s
160 -24.458250 6 C px 189 -19.176218 7 C px
130 -15.163403 5 C s 131 14.645769 5 C px
190 14.318226 7 C py 275 -11.943406 10 C s
14 10.580368 1 C s 188 9.855293 7 C s
Vector 97 Occ=0.000000D+00 E= 2.495229D-01
MO Center= 7.7D-01, 2.3D-01, -2.0D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -32.569361 8 C s 159 31.905737 6 C s
188 28.792396 7 C s 304 -28.680134 11 C s
14 -24.219862 1 C s 219 -22.657467 8 C py
43 20.214853 2 C s 189 18.077875 7 C px
246 -16.150287 9 C s 190 -15.207955 7 C py
Vector 98 Occ=0.000000D+00 E= 2.535343D-01
MO Center= 1.3D+00, 2.0D-01, 3.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 37.624884 8 C s 159 -31.708306 6 C s
189 -22.360428 7 C px 219 18.120645 8 C py
304 16.897439 11 C s 190 15.221201 7 C py
275 -13.128053 10 C s 131 12.020111 5 C px
188 -11.277788 7 C s 161 -10.944301 6 C py
Vector 99 Occ=0.000000D+00 E= 2.602077D-01
MO Center= 5.4D-01, -2.6D-03, 1.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 -44.995607 11 C s 188 43.394044 7 C s
219 -19.163360 8 C py 247 -17.054896 9 C px
277 -16.147108 10 C py 159 15.924967 6 C s
14 13.619179 1 C s 246 -12.723396 9 C s
248 -11.138549 9 C py 306 -10.079342 11 C py
Vector 100 Occ=0.000000D+00 E= 2.663918D-01
MO Center= 2.5D-01, -2.7D-01, -1.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 47.679571 7 C s 304 -42.028776 11 C s
217 34.479065 8 C s 160 -19.876390 6 C px
130 -16.362004 5 C s 276 -14.276580 10 C px
132 -14.204972 5 C py 248 -14.083313 9 C py
277 -13.637522 10 C py 247 -13.430889 9 C px
Vector 101 Occ=0.000000D+00 E= 2.729585D-01
MO Center= -1.2D+00, 2.3D-01, -1.7D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 29.725305 8 C s 188 24.804605 7 C s
160 -18.074439 6 C px 130 -16.174484 5 C s
304 -14.850010 11 C s 159 -14.677999 6 C s
131 14.432658 5 C px 43 11.508528 2 C s
189 -10.480603 7 C px 248 -9.800914 9 C py
Vector 102 Occ=0.000000D+00 E= 2.832609D-01
MO Center= 7.4D-01, 1.4D+00, 4.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 17.115819 7 C s 304 -16.864806 11 C s
131 11.469818 5 C px 43 11.199381 2 C s
160 -11.241327 6 C px 190 -11.201117 7 C py
130 -10.322287 5 C s 421 8.889909 18 H s
217 8.511842 8 C s 246 -7.892657 9 C s
Vector 103 Occ=0.000000D+00 E= 2.891986D-01
MO Center= 5.1D-01, -6.6D-01, 3.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 14.997092 7 C s 160 -13.416325 6 C px
131 11.908703 5 C px 217 10.350812 8 C s
304 -10.145688 11 C s 130 -9.393094 5 C s
246 -7.880166 9 C s 247 -7.831366 9 C px
441 6.680250 20 H s 14 -6.379941 1 C s
Vector 104 Occ=0.000000D+00 E= 2.913006D-01
MO Center= -5.7D-01, -3.8D-01, -7.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.512970 2 C s 14 -12.381857 1 C s
39 6.326843 2 C s 44 -4.983696 2 C px
72 -4.322282 3 O s 101 -4.269060 4 O s
15 -3.933980 1 C px 277 3.248982 10 C py
304 2.504808 11 C s 391 -2.407387 15 H s
Vector 105 Occ=0.000000D+00 E= 3.018783D-01
MO Center= -7.3D-01, 2.1D-01, -3.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 7.931625 8 C s 159 -6.689414 6 C s
218 -6.386888 8 C px 160 -6.280608 6 C px
131 5.912670 5 C px 247 4.784571 9 C px
43 4.521195 2 C s 219 4.157551 8 C py
248 -4.018538 9 C py 275 -3.629967 10 C s
Vector 106 Occ=0.000000D+00 E= 3.085960D-01
MO Center= -4.3D-01, -1.3D+00, 2.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 26.442847 1 C s 43 -15.680704 2 C s
159 -14.883279 6 C s 188 -12.105059 7 C s
217 12.103808 8 C s 44 11.494141 2 C px
190 9.226925 7 C py 247 8.413411 9 C px
219 8.337079 8 C py 304 8.194030 11 C s
Vector 107 Occ=0.000000D+00 E= 3.110411D-01
MO Center= 4.6D-01, -2.2D-01, 2.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 43.681333 8 C s 159 -29.570737 6 C s
189 -21.490368 7 C px 160 -17.390103 6 C px
161 -14.563675 6 C py 190 13.308013 7 C py
275 -13.018303 10 C s 219 10.592961 8 C py
130 -10.355820 5 C s 248 -9.945011 9 C py
Vector 108 Occ=0.000000D+00 E= 3.126741D-01
MO Center= 3.0D-01, -1.8D+00, -4.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.916904 1 C s 306 -5.290260 11 C py
304 -5.192244 11 C s 190 -4.995514 7 C py
218 4.970861 8 C px 160 3.676953 6 C px
132 -3.507398 5 C py 188 3.387689 7 C s
248 -3.384635 9 C py 159 3.312346 6 C s
Vector 109 Occ=0.000000D+00 E= 3.174084D-01
MO Center= -8.2D-01, 5.4D-01, -5.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 23.877595 8 C s 14 22.571906 1 C s
43 -17.803587 2 C s 160 -14.233485 6 C px
159 -12.840874 6 C s 304 -9.882118 11 C s
188 9.800319 7 C s 218 -8.311163 8 C px
130 -7.529816 5 C s 189 -7.567006 7 C px
Vector 110 Occ=0.000000D+00 E= 3.212352D-01
MO Center= -5.4D-01, -9.4D-01, 2.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 10.796785 8 C s 159 -8.425639 6 C s
218 -7.455455 8 C px 160 -7.383541 6 C px
304 7.274724 11 C s 276 -6.173492 10 C px
362 -5.830831 13 O s 247 5.115384 9 C px
101 -4.998693 4 O s 189 -4.760979 7 C px
Vector 111 Occ=0.000000D+00 E= 3.243525D-01
MO Center= -4.7D-01, 7.4D-01, -2.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 29.532079 1 C s 43 -28.847889 2 C s
159 14.666280 6 C s 217 -13.366822 8 C s
218 10.844521 8 C px 160 9.982780 6 C px
131 -9.442233 5 C px 275 8.209951 10 C s
277 -8.060463 10 C py 190 -7.999592 7 C py
Vector 112 Occ=0.000000D+00 E= 3.303302D-01
MO Center= 6.7D-01, -7.8D-01, -2.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 35.426769 8 C s 160 -19.972155 6 C px
159 -19.208707 6 C s 43 -18.407607 2 C s
189 -13.602910 7 C px 218 -13.078097 8 C px
14 11.156402 1 C s 188 10.683421 7 C s
130 -8.645349 5 C s 275 -8.031492 10 C s
Vector 113 Occ=0.000000D+00 E= 3.396496D-01
MO Center= 1.1D-01, 2.9D-01, 3.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 21.623170 1 C s 217 -15.053460 8 C s
188 -14.466037 7 C s 160 12.758360 6 C px
304 12.358332 11 C s 132 11.912922 5 C py
43 -10.907316 2 C s 276 9.805882 10 C px
44 9.097083 2 C px 411 8.598812 17 H s
Vector 114 Occ=0.000000D+00 E= 3.419089D-01
MO Center= 5.3D-01, 4.5D-01, -7.6D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.457968 1 C s 44 10.787296 2 C px
248 -9.066706 9 C py 304 -8.778107 11 C s
43 -7.156983 2 C s 131 6.527533 5 C px
190 -6.460815 7 C py 217 6.362862 8 C s
161 5.986476 6 C py 411 -5.344304 17 H s
Vector 115 Occ=0.000000D+00 E= 3.539356D-01
MO Center= -4.3D-01, -2.5D-02, 6.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.357311 4 O s 131 7.728687 5 C px
276 -6.091468 10 C px 247 5.976155 9 C px
218 -5.855918 8 C px 441 -4.287787 20 H s
132 -3.927674 5 C py 431 3.517132 19 H s
184 -3.013668 7 C s 14 2.856080 1 C s
Vector 116 Occ=0.000000D+00 E= 3.553751D-01
MO Center= -3.1D-01, -3.2D-01, -4.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -17.369324 2 C s 14 17.145286 1 C s
217 -13.113965 8 C s 159 12.038397 6 C s
190 -10.430466 7 C py 362 -7.388820 13 O s
277 -7.206889 10 C py 305 -6.649056 11 C px
275 6.419765 10 C s 160 6.046310 6 C px
Vector 117 Occ=0.000000D+00 E= 3.590551D-01
MO Center= 1.2D+00, -6.1D-01, -3.9D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 23.708128 7 C s 14 -21.208732 1 C s
43 18.628354 2 C s 304 -18.664379 11 C s
217 17.237196 8 C s 248 -11.878130 9 C py
189 -10.561701 7 C px 44 -10.290980 2 C px
130 -9.798586 5 C s 218 7.785721 8 C px
Vector 118 Occ=0.000000D+00 E= 3.646922D-01
MO Center= 1.6D-01, -9.0D-01, 3.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.614014 2 C s 14 -13.542686 1 C s
217 -7.626182 8 C s 190 -7.483871 7 C py
246 -7.295240 9 C s 277 -7.283729 10 C py
188 7.198728 7 C s 101 6.819447 4 O s
130 -5.480786 5 C s 304 -5.340953 11 C s
Vector 119 Occ=0.000000D+00 E= 3.726825D-01
MO Center= 4.0D-01, -6.2D-01, -1.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 21.403082 8 C s 160 -14.046417 6 C px
159 -13.013489 6 C s 247 12.484540 9 C px
362 -12.533585 13 O s 218 -10.710292 8 C px
276 -10.603892 10 C px 219 9.209179 8 C py
304 8.716911 11 C s 441 -8.308115 20 H s
Vector 120 Occ=0.000000D+00 E= 3.832642D-01
MO Center= -4.5D-01, 6.1D-01, -4.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.429954 1 C s 44 11.552619 2 C px
188 -5.746757 7 C s 160 5.596409 6 C px
217 -4.915006 8 C s 271 4.644456 10 C s
43 -3.877543 2 C s 184 -3.437849 7 C s
101 -3.368204 4 O s 102 3.326365 4 O px
Vector 121 Occ=0.000000D+00 E= 3.898780D-01
MO Center= 3.9D-01, 2.6D-01, -1.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 7.706471 5 C px 304 -7.589127 11 C s
218 7.504234 8 C px 44 6.366207 2 C px
271 -6.125723 10 C s 43 5.509479 2 C s
188 5.437313 7 C s 247 -5.429845 9 C px
431 -4.113468 19 H s 130 -3.993513 5 C s
Vector 122 Occ=0.000000D+00 E= 4.013638D-01
MO Center= -1.5D+00, 2.1D-01, 1.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 25.170737 2 C s 14 -21.894791 1 C s
217 -18.739651 8 C s 160 13.213891 6 C px
44 -10.426051 2 C px 159 9.394384 6 C s
362 -9.437068 13 O s 304 8.326401 11 C s
450 7.600103 21 H s 188 -6.650271 7 C s
Vector 123 Occ=0.000000D+00 E= 4.224488D-01
MO Center= 2.0D-01, 3.1D-01, 2.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 17.791648 8 C s 160 -12.493193 6 C px
159 -11.078632 6 C s 190 8.537205 7 C py
44 -8.341297 2 C px 14 -7.464769 1 C s
131 7.233342 5 C px 218 -7.261874 8 C px
188 6.002108 7 C s 276 -5.665173 10 C px
Vector 124 Occ=0.000000D+00 E= 4.278531D-01
MO Center= 2.5D-01, -1.3D+00, 8.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.079711 2 C s 159 -12.308916 6 C s
217 11.587035 8 C s 14 -11.065167 1 C s
304 10.233382 11 C s 219 6.912044 8 C py
189 -6.766203 7 C px 190 6.659841 7 C py
276 6.554249 10 C px 101 6.320983 4 O s
Vector 125 Occ=0.000000D+00 E= 4.348063D-01
MO Center= -1.3D+00, 1.9D-01, -1.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 6.951998 5 C px 277 4.999880 10 C py
10 4.877900 1 C s 160 -4.302736 6 C px
155 -4.248307 6 C s 217 3.846625 8 C s
247 3.685122 9 C px 39 3.482786 2 C s
304 3.446263 11 C s 72 -3.224468 3 O s
Vector 126 Occ=0.000000D+00 E= 4.414901D-01
MO Center= 3.7D-02, -3.6D-02, 1.9D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 17.678759 8 C s 188 12.379901 7 C s
160 -10.509675 6 C px 43 -10.081237 2 C s
130 -9.369509 5 C s 159 -9.019110 6 C s
277 -8.978561 10 C py 14 8.316947 1 C s
304 -8.094486 11 C s 126 6.724871 5 C s
Vector 127 Occ=0.000000D+00 E= 4.502554D-01
MO Center= -1.3D+00, 8.0D-01, -1.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 -7.797907 11 C s 188 7.597955 7 C s
72 6.061171 3 O s 131 5.983475 5 C px
217 5.555916 8 C s 10 -5.258667 1 C s
242 -5.268130 9 C s 248 -4.975569 9 C py
362 4.634739 13 O s 160 -4.271334 6 C px
Vector 128 Occ=0.000000D+00 E= 4.545145D-01
MO Center= 8.4D-01, 8.4D-01, 2.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 13.151156 11 C s 188 -10.616145 7 C s
242 6.179785 9 C s 217 -6.144996 8 C s
247 6.051610 9 C px 132 5.058114 5 C py
130 4.670416 5 C s 219 4.517725 8 C py
160 4.437051 6 C px 248 4.392166 9 C py
Vector 129 Occ=0.000000D+00 E= 4.772977D-01
MO Center= 7.2D-02, 5.9D-01, -1.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.154874 1 C s 43 -7.202564 2 C s
217 -7.113427 8 C s 160 4.731427 6 C px
189 4.704907 7 C px 277 -4.185221 10 C py
155 4.038616 6 C s 72 3.945692 3 O s
304 -3.922508 11 C s 159 3.668432 6 C s
Vector 130 Occ=0.000000D+00 E= 4.777442D-01
MO Center= -2.0D-01, 5.4D-02, 1.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.012297 2 C s 14 -10.716985 1 C s
217 -9.600932 8 C s 160 7.799745 6 C px
155 5.724333 6 C s 131 -5.486802 5 C px
72 -5.424215 3 O s 159 5.151692 6 C s
305 4.530094 11 C px 333 -4.394862 12 O s
Vector 131 Occ=0.000000D+00 E= 4.869017D-01
MO Center= 1.1D-01, 2.3D-01, 1.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -29.784524 2 C s 14 29.190515 1 C s
217 25.564906 8 C s 160 -13.131905 6 C px
159 -10.945230 6 C s 44 10.456019 2 C px
188 10.369786 7 C s 304 -9.174213 11 C s
126 8.219750 5 C s 189 -7.107019 7 C px
Vector 132 Occ=0.000000D+00 E= 4.972602D-01
MO Center= 1.4D+00, -1.1D-01, 2.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 15.102387 11 C s 43 14.081537 2 C s
14 -10.898827 1 C s 188 -10.819695 7 C s
300 8.219454 11 C s 247 6.145051 9 C px
131 5.896541 5 C px 333 -5.686521 12 O s
126 -5.602697 5 C s 132 4.966574 5 C py
Vector 133 Occ=0.000000D+00 E= 5.046925D-01
MO Center= 5.4D-01, 3.5D-01, 3.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 20.347281 8 C s 159 -17.703825 6 C s
43 -11.022595 2 C s 300 10.480459 11 C s
14 9.948967 1 C s 189 -9.052109 7 C px
190 7.921842 7 C py 219 7.689411 8 C py
304 7.690250 11 C s 160 -7.429131 6 C px
Vector 134 Occ=0.000000D+00 E= 5.079924D-01
MO Center= -2.8D-01, 3.1D-01, 1.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.463433 1 C s 43 -9.980500 2 C s
217 8.783320 8 C s 126 -8.043423 5 C s
159 -5.662088 6 C s 161 -5.576927 6 C py
190 5.389808 7 C py 277 -4.689405 10 C py
44 4.141484 2 C px 188 4.018481 7 C s
Vector 135 Occ=0.000000D+00 E= 5.169534D-01
MO Center= -4.8D-01, 6.6D-01, 1.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 22.007379 7 C s 304 -15.123292 11 C s
217 12.444895 8 C s 14 -10.870794 1 C s
43 9.850427 2 C s 160 -9.680691 6 C px
130 -9.599840 5 C s 131 8.528809 5 C px
10 -7.978961 1 C s 246 -7.820092 9 C s
Vector 136 Occ=0.000000D+00 E= 5.336113D-01
MO Center= 1.5D+00, 3.2D-01, 2.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 12.655043 9 C s 213 -9.515057 8 C s
184 7.252265 7 C s 271 -7.056027 10 C s
155 -6.444399 6 C s 101 6.274194 4 O s
131 6.175776 5 C px 190 -5.645352 7 C py
218 5.491026 8 C px 160 -5.193673 6 C px
Vector 137 Occ=0.000000D+00 E= 5.372360D-01
MO Center= -2.5D-01, 2.4D-01, 3.5D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 16.113467 11 C s 188 -13.314526 7 C s
39 8.160131 2 C s 219 6.847687 8 C py
14 -6.076265 1 C s 247 5.690048 9 C px
159 -5.321338 6 C s 10 -4.855420 1 C s
246 4.186860 9 C s 132 4.157358 5 C py
Vector 138 Occ=0.000000D+00 E= 5.469657D-01
MO Center= -1.7D+00, 2.9D-01, -2.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 8.054383 7 C s 304 -7.964658 11 C s
10 -6.188640 1 C s 159 5.306503 6 C s
219 -4.335234 8 C py 300 -3.685961 11 C s
247 -3.611308 9 C px 11 2.894729 1 C px
246 -2.806303 9 C s 189 2.744102 7 C px
Vector 139 Occ=0.000000D+00 E= 5.534940D-01
MO Center= -2.6D-01, 6.2D-01, -2.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.586403 1 C s 14 -5.817332 1 C s
131 -5.116362 5 C px 184 -4.088861 7 C s
44 -3.981310 2 C px 126 -3.864193 5 C s
217 -3.722080 8 C s 43 3.454640 2 C s
130 3.247831 5 C s 155 3.209255 6 C s
Vector 140 Occ=0.000000D+00 E= 5.542131D-01
MO Center= -2.2D+00, 7.3D-01, 5.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 -9.764710 11 C s 188 9.614029 7 C s
159 5.762638 6 C s 219 -4.740525 8 C py
39 -4.378633 2 C s 10 4.142452 1 C s
247 -4.078043 9 C px 380 -3.424201 14 H s
275 3.391321 10 C s 248 -3.320756 9 C py
Vector 141 Occ=0.000000D+00 E= 5.616086D-01
MO Center= -3.5D-02, 3.3D-01, 2.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 21.413289 8 C s 159 -16.699184 6 C s
39 -11.348220 2 C s 189 -10.396097 7 C px
14 8.048586 1 C s 275 -7.040146 10 C s
190 6.887461 7 C py 219 6.899083 8 C py
300 6.921161 11 C s 161 -6.669522 6 C py
Vector 142 Occ=0.000000D+00 E= 5.655173D-01
MO Center= 1.1D+00, 4.9D-01, 6.4D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 14.978233 11 C s 188 -11.285573 7 C s
14 -8.467756 1 C s 159 -8.346456 6 C s
219 7.053125 8 C py 217 5.789562 8 C s
10 -5.709182 1 C s 44 -5.373642 2 C px
189 -5.143436 7 C px 246 5.160460 9 C s
Vector 143 Occ=0.000000D+00 E= 5.782142D-01
MO Center= -1.3D+00, 4.5D-01, 6.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 21.757745 8 C s 39 14.160568 2 C s
188 11.216149 7 C s 159 -10.860557 6 C s
160 -10.539678 6 C px 189 -8.581032 7 C px
161 -7.928326 6 C py 14 -6.858872 1 C s
450 -6.523038 21 H s 10 -6.434766 1 C s
Vector 144 Occ=0.000000D+00 E= 5.840868D-01
MO Center= -1.2D+00, 7.0D-01, -9.3D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.849613 1 C s 126 7.809517 5 C s
217 -7.504603 8 C s 39 -6.118781 2 C s
44 5.337290 2 C px 159 5.312353 6 C s
277 -5.085689 10 C py 190 -4.454521 7 C py
219 -3.560519 8 C py 189 3.461244 7 C px
Vector 145 Occ=0.000000D+00 E= 5.986396D-01
MO Center= 6.7D-01, 1.1D+00, 2.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 12.011704 7 C s 43 11.633510 2 C s
304 -11.581837 11 C s 14 -10.625966 1 C s
155 9.998121 6 C s 184 -9.557195 7 C s
159 6.586246 6 C s 213 6.406922 8 C s
219 -5.801389 8 C py 271 -5.493465 10 C s
Vector 146 Occ=0.000000D+00 E= 6.071457D-01
MO Center= 4.9D-01, 4.0D-01, 2.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 6.706704 11 C s 217 5.591157 8 C s
43 5.555596 2 C s 131 5.365201 5 C px
44 4.640520 2 C px 304 -3.897112 11 C s
218 3.310236 8 C px 160 -3.190826 6 C px
132 -3.071083 5 C py 410 -2.733828 17 H s
Vector 147 Occ=0.000000D+00 E= 6.129755D-01
MO Center= 5.2D-01, 2.5D-01, 5.2D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.405339 1 C s 39 5.348137 2 C s
300 -5.355811 11 C s 43 -4.931261 2 C s
44 4.919085 2 C px 242 4.816719 9 C s
184 -4.790286 7 C s 159 -4.536681 6 C s
126 -4.187510 5 C s 218 -3.908840 8 C px
Vector 148 Occ=0.000000D+00 E= 6.254311D-01
MO Center= 1.3D+00, 7.3D-01, 2.0D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 11.427180 8 C s 159 -9.576808 6 C s
43 -7.340015 2 C s 213 -6.831378 8 C s
304 6.268485 11 C s 219 5.443206 8 C py
189 -5.404447 7 C px 39 -5.226981 2 C s
126 -5.218125 5 C s 184 5.163694 7 C s
Vector 149 Occ=0.000000D+00 E= 6.324353D-01
MO Center= 4.8D-01, 2.0D-01, 3.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.716978 1 C s 43 -11.543275 2 C s
213 -10.871277 8 C s 217 10.797582 8 C s
184 8.884234 7 C s 242 7.457305 9 C s
160 -7.073076 6 C px 450 -6.856489 21 H s
271 -5.679258 10 C s 155 5.370131 6 C s
Vector 150 Occ=0.000000D+00 E= 6.363242D-01
MO Center= -9.7D-02, 2.1D-01, 8.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.426045 1 C s 14 8.118474 1 C s
126 7.922185 5 C s 184 7.014565 7 C s
39 -6.594260 2 C s 155 -6.516333 6 C s
300 4.858611 11 C s 43 -4.704946 2 C s
159 -4.210331 6 C s 213 -4.165150 8 C s
Vector 151 Occ=0.000000D+00 E= 6.400235D-01
MO Center= 3.2D-01, 1.7D-01, 6.8D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.334936 1 C s 43 -13.142440 2 C s
304 -10.525109 11 C s 188 10.430251 7 C s
300 -7.161699 11 C s 217 6.905652 8 C s
39 -6.359183 2 C s 44 5.125535 2 C px
450 -5.047660 21 H s 362 4.981130 13 O s
Vector 152 Occ=0.000000D+00 E= 6.443181D-01
MO Center= 1.2D+00, 8.0D-01, 5.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 11.723506 11 C s 131 9.627161 5 C px
159 -9.373941 6 C s 190 9.368871 7 C py
247 7.862375 9 C px 188 -7.236747 7 C s
218 -6.874281 8 C px 160 -6.455096 6 C px
43 5.650826 2 C s 217 5.444093 8 C s
Vector 153 Occ=0.000000D+00 E= 6.493643D-01
MO Center= 2.7D-01, 3.3D-01, 1.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.876854 1 C s 43 -13.393405 2 C s
159 11.925733 6 C s 304 -11.930853 11 C s
217 -10.748526 8 C s 190 -10.429373 7 C py
160 8.121003 6 C px 10 6.822096 1 C s
213 6.759698 8 C s 155 -6.697767 6 C s
Vector 154 Occ=0.000000D+00 E= 6.565189D-01
MO Center= -1.0D+00, 6.0D-01, -1.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 26.680492 1 C s 43 -17.685020 2 C s
217 9.780661 8 C s 159 -9.332601 6 C s
44 8.163417 2 C px 188 -7.795670 7 C s
190 7.530510 7 C py 10 7.391358 1 C s
304 6.630438 11 C s 160 -5.916965 6 C px
Vector 155 Occ=0.000000D+00 E= 6.706971D-01
MO Center= 1.3D+00, 1.0D+00, 2.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 10.479290 8 C px 14 9.427967 1 C s
161 -9.278046 6 C py 184 -7.402701 7 C s
304 -7.011518 11 C s 188 6.449971 7 C s
242 6.317213 9 C s 247 -6.137246 9 C px
43 -5.484280 2 C s 430 -5.315729 19 H s
Vector 156 Occ=0.000000D+00 E= 6.734378D-01
MO Center= 6.7D-01, -2.9D-02, -4.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 12.658474 8 C s 43 12.553941 2 C s
14 -10.954187 1 C s 159 -7.350695 6 C s
189 -7.186682 7 C px 160 -6.621782 6 C px
248 -5.866483 9 C py 131 5.569944 5 C px
242 5.563131 9 C s 126 -5.491173 5 C s
Vector 157 Occ=0.000000D+00 E= 6.766828D-01
MO Center= 1.0D+00, -1.5D-01, 2.3D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.587962 1 C s 217 12.888402 8 C s
159 -9.939180 6 C s 39 -9.707403 2 C s
219 9.355744 8 C py 189 -8.916932 7 C px
126 -7.912564 5 C s 43 -7.772803 2 C s
247 7.396731 9 C px 131 7.358420 5 C px
Vector 158 Occ=0.000000D+00 E= 6.785619D-01
MO Center= 3.9D-01, 6.8D-01, -2.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 17.341221 8 C s 159 -12.726587 6 C s
213 -11.409463 8 C s 189 -9.591399 7 C px
155 6.096884 6 C s 160 -5.607631 6 C px
132 -5.421957 5 C py 219 5.399555 8 C py
39 5.229779 2 C s 275 -5.038110 10 C s
Vector 159 Occ=0.000000D+00 E= 6.928144D-01
MO Center= 1.1D+00, 4.7D-02, 2.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 14.054605 5 C s 188 10.357171 7 C s
242 9.287718 9 C s 300 9.214839 11 C s
248 -8.298579 9 C py 184 -7.783946 7 C s
43 -7.202535 2 C s 304 -7.019624 11 C s
218 -6.827681 8 C px 276 -6.537376 10 C px
Vector 160 Occ=0.000000D+00 E= 6.947288D-01
MO Center= 6.2D-01, 5.6D-01, -8.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.412912 1 C s 43 -12.607932 2 C s
155 6.829060 6 C s 44 5.554216 2 C px
213 -4.810508 8 C s 131 -4.624595 5 C px
161 4.409016 6 C py 184 -4.063316 7 C s
218 -4.057323 8 C px 217 -3.881877 8 C s
Vector 161 Occ=0.000000D+00 E= 7.025585D-01
MO Center= 7.7D-01, 7.0D-01, 2.1D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -6.333925 8 C s 155 5.797008 6 C s
126 -4.818852 5 C s 271 4.403469 10 C s
131 -4.331082 5 C px 450 4.145524 21 H s
39 -4.101488 2 C s 188 -3.785694 7 C s
300 -3.751997 11 C s 10 3.534732 1 C s
Vector 162 Occ=0.000000D+00 E= 7.092469D-01
MO Center= 9.2D-01, -2.0D-01, 3.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 16.571015 11 C s 362 -9.825525 13 O s
242 9.688851 9 C s 271 -9.688932 10 C s
184 -9.540092 7 C s 450 6.789430 21 H s
277 -5.765791 10 C py 190 -5.209877 7 C py
126 -4.467349 5 C s 217 -4.317123 8 C s
Vector 163 Occ=0.000000D+00 E= 7.190424D-01
MO Center= 1.2D+00, 6.0D-02, 1.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 18.688873 8 C s 160 -15.121118 6 C px
188 14.467462 7 C s 213 -10.654562 8 C s
304 -10.637002 11 C s 130 -10.028962 5 C s
300 -9.578193 11 C s 276 -8.817504 10 C px
159 -8.448331 6 C s 218 -8.399798 8 C px
Vector 164 Occ=0.000000D+00 E= 7.254900D-01
MO Center= 4.3D-02, 1.4D-01, -8.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.361693 2 C s 126 5.071353 5 C s
271 5.035515 10 C s 131 4.412289 5 C px
155 -4.403850 6 C s 362 4.383230 13 O s
184 3.968681 7 C s 217 3.768666 8 C s
450 -3.451689 21 H s 10 -3.407095 1 C s
Vector 165 Occ=0.000000D+00 E= 7.416351D-01
MO Center= -3.2D-01, 4.1D-02, 2.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.815331 1 C s 43 -9.132060 2 C s
304 -8.398456 11 C s 188 6.808483 7 C s
10 -6.122016 1 C s 271 5.973346 10 C s
242 -5.713012 9 C s 217 5.152100 8 C s
362 4.715473 13 O s 160 -4.459403 6 C px
Vector 166 Occ=0.000000D+00 E= 7.523034D-01
MO Center= 6.3D-01, -1.2D-01, -7.5D-03, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.792141 2 C s 131 7.216823 5 C px
271 -6.098711 10 C s 155 5.360850 6 C s
10 -4.080218 1 C s 242 -3.944534 9 C s
130 -3.764137 5 C s 159 -3.745733 6 C s
217 3.721773 8 C s 301 3.682368 11 C px
Vector 167 Occ=0.000000D+00 E= 7.559486D-01
MO Center= 1.1D+00, -7.7D-02, 1.3D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.025116 1 C s 43 -6.966132 2 C s
217 -6.222690 8 C s 271 -5.410271 10 C s
450 5.083073 21 H s 160 4.897432 6 C px
188 -3.643842 7 C s 159 3.016306 6 C s
302 3.008951 11 C py 44 2.835853 2 C px
Vector 168 Occ=0.000000D+00 E= 7.644301D-01
MO Center= 4.4D-01, -8.7D-01, 2.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 8.543441 11 C s 188 -7.848484 7 C s
14 7.710367 1 C s 302 -7.501840 11 C py
184 6.373943 7 C s 273 -6.006571 10 C py
272 -5.581193 10 C px 43 -5.411776 2 C s
243 -5.064959 9 C px 215 -4.436825 8 C py
Vector 169 Occ=0.000000D+00 E= 7.745519D-01
MO Center= -6.5D-01, 1.5D-01, 1.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 20.782328 8 C s 159 -13.886339 6 C s
10 -13.465017 1 C s 160 -13.076671 6 C px
190 9.691455 7 C py 39 8.717287 2 C s
304 8.314730 11 C s 218 -8.034572 8 C px
189 -7.611186 7 C px 219 7.482934 8 C py
Vector 170 Occ=0.000000D+00 E= 7.845146D-01
MO Center= -5.5D-01, 3.9D-01, 8.5D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 8.745499 7 C s 304 -8.226027 11 C s
126 7.927819 5 C s 242 7.928129 9 C s
271 -7.128212 10 C s 213 -5.401118 8 C s
132 -5.224016 5 C py 190 -5.232072 7 C py
276 -5.026222 10 C px 39 -4.946083 2 C s
Vector 171 Occ=0.000000D+00 E= 8.007565D-01
MO Center= 1.3D+00, 6.9D-01, 2.8D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.675833 5 C s 242 10.546363 9 C s
159 9.629650 6 C s 188 8.041936 7 C s
271 -7.999095 10 C s 304 -7.943437 11 C s
184 7.365455 7 C s 39 7.284205 2 C s
155 -7.033959 6 C s 217 -6.328536 8 C s
Vector 172 Occ=0.000000D+00 E= 8.032695D-01
MO Center= 1.0D+00, 2.9D-01, 1.6D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -10.288190 6 C s 126 9.778629 5 C s
271 -8.097804 10 C s 14 -5.776086 1 C s
188 5.494635 7 C s 184 5.430960 7 C s
159 5.224395 6 C s 247 -5.115444 9 C px
213 -4.749711 8 C s 304 -4.767328 11 C s
Vector 173 Occ=0.000000D+00 E= 8.226532D-01
MO Center= 5.9D-01, 5.9D-01, 2.1D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 17.700104 8 C s 126 13.254235 5 C s
159 -10.457979 6 C s 160 -10.442071 6 C px
101 -9.978152 4 O s 39 8.555645 2 C s
189 -8.114697 7 C px 10 -6.754088 1 C s
271 -6.743484 10 C s 14 -6.651851 1 C s
Vector 174 Occ=0.000000D+00 E= 8.407595D-01
MO Center= -4.9D-01, 8.7D-02, 5.7D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -9.544480 10 C s 101 8.836713 4 O s
217 8.655167 8 C s 160 -5.582370 6 C px
39 -5.508099 2 C s 10 4.359946 1 C s
43 -4.216197 2 C s 185 4.184001 7 C px
41 4.087217 2 C py 156 3.961206 6 C px
Vector 175 Occ=0.000000D+00 E= 8.612128D-01
MO Center= -1.1D+00, 1.5D-01, 3.0D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.185353 2 C s 14 -6.715159 1 C s
188 5.599055 7 C s 10 5.205641 1 C s
300 -4.103291 11 C s 304 -3.874437 11 C s
40 3.521755 2 C px 271 3.433620 10 C s
242 -3.201205 9 C s 450 -2.927644 21 H s
Vector 176 Occ=0.000000D+00 E= 8.664074D-01
MO Center= -5.8D-02, -3.0D-01, 1.7D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 14.585513 8 C s 188 12.133166 7 C s
304 -10.334659 11 C s 43 -10.250505 2 C s
39 -9.341838 2 C s 160 -8.958953 6 C px
362 8.918128 13 O s 301 7.311472 11 C px
10 6.944975 1 C s 300 -4.904381 11 C s
Vector 177 Occ=0.000000D+00 E= 8.746585D-01
MO Center= -1.9D+00, 4.8D-02, -9.0D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.514949 2 C s 10 5.968894 1 C s
450 5.715031 21 H s 101 -5.433712 4 O s
14 -5.302984 1 C s 362 -4.946418 13 O s
131 4.782485 5 C px 155 3.743997 6 C s
40 3.503109 2 C px 104 3.304789 4 O pz
Vector 178 Occ=0.000000D+00 E= 8.870703D-01
MO Center= -1.1D+00, 2.9D-01, -5.2D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 -8.197661 10 C px 128 8.022543 5 C py
217 6.586546 8 C s 155 -6.537731 6 C s
242 5.625819 9 C s 159 -4.926024 6 C s
304 4.587280 11 C s 300 4.476500 11 C s
160 -4.037441 6 C px 184 3.828285 7 C s
Vector 179 Occ=0.000000D+00 E= 8.920362D-01
MO Center= 3.9D-01, -4.3D-01, 2.5D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -5.342128 8 C s 155 5.242639 6 C s
14 4.892693 1 C s 159 3.817152 6 C s
160 3.802035 6 C px 271 3.675290 10 C s
126 -3.606938 5 C s 128 -3.496168 5 C py
301 3.475482 11 C px 44 3.378926 2 C px
Vector 180 Occ=0.000000D+00 E= 8.992802D-01
MO Center= 6.9D-01, 2.4D-01, 1.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 14.322742 10 C s 155 -8.297478 6 C s
300 -7.669215 11 C s 126 5.562652 5 C s
242 -5.327295 9 C s 243 5.211314 9 C px
273 -4.743494 10 C py 301 -4.714731 11 C px
131 -4.147352 5 C px 186 -4.073195 7 C py
Vector 181 Occ=0.000000D+00 E= 9.387309D-01
MO Center= 1.9D-01, 2.0D-01, 1.7D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 10.068352 8 C s 271 9.409608 10 C s
14 7.775594 1 C s 155 -7.769593 6 C s
43 -6.933196 2 C s 39 -6.552690 2 C s
128 5.849356 5 C py 188 5.376398 7 C s
101 5.349098 4 O s 160 -5.226954 6 C px
Vector 182 Occ=0.000000D+00 E= 9.558008D-01
MO Center= -8.1D-01, -4.9D-02, 8.4D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 7.397404 8 C s 188 6.505645 7 C s
160 -5.822812 6 C px 131 5.396941 5 C px
304 -4.600957 11 C s 101 -4.242013 4 O s
130 -4.052050 5 C s 276 -3.877763 10 C px
132 -3.663848 5 C py 242 3.596815 9 C s
Vector 183 Occ=0.000000D+00 E= 9.586720D-01
MO Center= 2.5D-01, 3.3D-01, 2.1D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.477824 4 O s 272 5.684742 10 C px
242 -5.612392 9 C s 14 5.376677 1 C s
243 5.090575 9 C px 128 -4.923404 5 C py
156 -4.830615 6 C px 127 4.492912 5 C px
214 -4.328570 8 C px 304 -4.207106 11 C s
Vector 184 Occ=0.000000D+00 E= 9.682766D-01
MO Center= -3.5D-01, 5.4D-01, 2.6D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.643803 5 C s 273 -7.530884 10 C py
127 6.756118 5 C px 271 -5.950478 10 C s
272 5.062441 10 C px 128 -4.909468 5 C py
188 4.393865 7 C s 362 -4.395907 13 O s
304 -3.635949 11 C s 450 3.422991 21 H s
Vector 185 Occ=0.000000D+00 E= 9.823690D-01
MO Center= 5.3D-01, 3.0D-01, 1.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -7.581296 9 C s 126 7.481319 5 C s
272 6.264611 10 C px 217 5.037905 8 C s
213 4.949594 8 C s 243 4.435898 9 C px
101 -3.997571 4 O s 188 3.770259 7 C s
160 -3.700819 6 C px 214 -3.681811 8 C px
Vector 186 Occ=0.000000D+00 E= 9.860452D-01
MO Center= -1.1D-01, 6.1D-01, 1.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.078227 5 C s 43 -7.312957 2 C s
14 6.679183 1 C s 271 -5.841852 10 C s
242 -5.428467 9 C s 128 -5.102840 5 C py
272 5.059308 10 C px 156 -4.129990 6 C px
217 4.116410 8 C s 159 -4.016797 6 C s
Vector 187 Occ=0.000000D+00 E= 1.013403D+00
MO Center= 2.1D-01, -4.1D-01, 1.5D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 10.534333 10 C px 188 7.009139 7 C s
301 -6.214279 11 C px 128 -6.089621 5 C py
101 -5.732053 4 O s 304 -5.664567 11 C s
243 5.621329 9 C px 126 5.375342 5 C s
242 -5.272754 9 C s 362 -5.264474 13 O s
Vector 188 Occ=0.000000D+00 E= 1.025678D+00
MO Center= -1.2D+00, 1.0D-01, 2.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.211957 2 C s 14 -6.848988 1 C s
39 5.043143 2 C s 300 4.502419 11 C s
126 4.340942 5 C s 101 -3.905137 4 O s
272 3.877837 10 C px 159 3.836887 6 C s
304 -3.839637 11 C s 190 -3.780490 7 C py
Vector 189 Occ=0.000000D+00 E= 1.028545D+00
MO Center= 4.4D-01, -2.3D-02, 1.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.141149 7 C s 213 -4.554470 8 C s
271 -4.492479 10 C s 300 4.132655 11 C s
242 4.035028 9 C s 214 3.660207 8 C px
155 -2.978286 6 C s 186 -2.986355 7 C py
243 -2.731136 9 C px 14 -2.373510 1 C s
Vector 190 Occ=0.000000D+00 E= 1.033515D+00
MO Center= -1.8D-01, -3.2D-01, 3.7D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 14.074418 10 C s 184 -9.963351 7 C s
126 -8.041504 5 C s 213 7.455692 8 C s
155 6.346697 6 C s 300 -6.063920 11 C s
304 -5.753630 11 C s 43 -5.494093 2 C s
242 -5.312424 9 C s 186 4.849469 7 C py
Vector 191 Occ=0.000000D+00 E= 1.036942D+00
MO Center= -2.0D-01, 2.9D-01, 7.8D-03, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 11.841903 5 C s 272 10.654628 10 C px
128 -8.683547 5 C py 242 -8.656616 9 C s
273 -8.123437 10 C py 155 6.639296 6 C s
184 -5.778959 7 C s 301 -4.226002 11 C px
243 3.633926 9 C px 186 3.536357 7 C py
Vector 192 Occ=0.000000D+00 E= 1.063947D+00
MO Center= 5.4D-01, 1.4D-01, 4.4D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.104731 5 C s 39 3.830753 2 C s
101 -3.591515 4 O s 300 -3.185887 11 C s
97 -2.598453 4 O s 155 -2.535020 6 C s
217 2.302970 8 C s 333 2.162430 12 O s
273 -2.111791 10 C py 131 1.979909 5 C px
Vector 193 Occ=0.000000D+00 E= 1.066312D+00
MO Center= 1.0D+00, -4.6D-01, 9.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 4.862252 10 C s 300 -3.712128 11 C s
217 3.233541 8 C s 101 -3.152145 4 O s
184 -2.423854 7 C s 243 2.044472 9 C px
10 2.012046 1 C s 362 1.952821 13 O s
245 1.867485 9 C pz 274 -1.860910 10 C pz
Vector 194 Occ=0.000000D+00 E= 1.081517D+00
MO Center= -9.0D-01, -2.6D-01, 1.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 5.802144 5 C px 213 4.467713 8 C s
155 3.224521 6 C s 271 -2.865104 10 C s
184 -2.838577 7 C s 272 -2.817523 10 C px
159 -2.725850 6 C s 160 -2.706282 6 C px
44 2.647226 2 C px 12 2.620124 1 C py
Vector 195 Occ=0.000000D+00 E= 1.090158D+00
MO Center= 9.3D-01, 4.0D-01, 2.3D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.417322 1 C s 43 -8.240698 2 C s
242 6.377649 9 C s 271 -6.390904 10 C s
304 -4.644056 11 C s 44 4.463930 2 C px
126 3.914092 5 C s 155 3.679894 6 C s
358 -3.447897 13 O s 329 -2.502112 12 O s
Vector 196 Occ=0.000000D+00 E= 1.095499D+00
MO Center= 1.6D-01, -9.1D-01, -2.0D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 13.804192 8 C s 242 -11.763784 9 C s
159 -9.897822 6 C s 300 9.756962 11 C s
272 8.034918 10 C px 160 -6.620439 6 C px
189 -6.396177 7 C px 219 4.745998 8 C py
273 4.423225 10 C py 243 4.214829 9 C px
Vector 197 Occ=0.000000D+00 E= 1.100796D+00
MO Center= 2.5D-01, 6.5D-01, -2.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 12.644621 5 C s 155 -7.684913 6 C s
184 6.630483 7 C s 43 -6.214084 2 C s
14 6.133964 1 C s 213 -5.473119 8 C s
271 -5.262136 10 C s 273 -3.693195 10 C py
72 -3.649679 3 O s 44 3.627133 2 C px
Vector 198 Occ=0.000000D+00 E= 1.109283D+00
MO Center= -2.9D-01, 7.6D-01, -2.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.740859 5 C s 271 -5.871365 10 C s
72 -4.452931 3 O s 217 -4.131063 8 C s
184 3.883317 7 C s 14 3.572210 1 C s
159 3.311729 6 C s 155 -3.289798 6 C s
44 2.934658 2 C px 189 2.835316 7 C px
Vector 199 Occ=0.000000D+00 E= 1.118017D+00
MO Center= -9.5D-01, 6.7D-01, -3.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.581744 5 C s 273 -6.545842 10 C py
127 5.915767 5 C px 217 -4.724369 8 C s
159 4.433747 6 C s 300 -4.455438 11 C s
72 4.320744 3 O s 304 -4.047548 11 C s
155 -3.920274 6 C s 39 -3.479594 2 C s
Vector 200 Occ=0.000000D+00 E= 1.122434D+00
MO Center= -1.8D-01, 5.1D-01, -3.3D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.242169 5 C s 273 -8.599303 10 C py
271 -8.484336 10 C s 127 8.264053 5 C px
43 -7.904724 2 C s 300 -7.160027 11 C s
155 -6.670043 6 C s 14 6.482992 1 C s
157 4.304924 6 C py 362 -3.044095 13 O s
Vector 201 Occ=0.000000D+00 E= 1.135192D+00
MO Center= -1.3D-01, 1.1D-01, 3.2D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -21.925631 9 C s 213 21.256613 8 C s
184 -18.927417 7 C s 155 17.652963 6 C s
271 14.086152 10 C s 126 -10.613670 5 C s
214 -10.058005 8 C px 244 -8.455933 9 C py
186 8.337555 7 C py 127 -7.867103 5 C px
Vector 202 Occ=0.000000D+00 E= 1.142989D+00
MO Center= -5.6D-01, 1.0D+00, -3.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.956561 7 C s 10 -6.320186 1 C s
155 -6.020977 6 C s 126 5.760774 5 C s
188 4.726092 7 C s 271 -4.636197 10 C s
304 -4.046283 11 C s 213 -3.844115 8 C s
130 -3.512195 5 C s 131 3.455295 5 C px
Vector 203 Occ=0.000000D+00 E= 1.146689D+00
MO Center= -5.6D-02, -1.1D+00, -8.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -15.889100 7 C s 155 15.450038 6 C s
242 -15.242347 9 C s 213 15.018594 8 C s
271 8.469284 10 C s 126 -7.678318 5 C s
214 -7.293015 8 C px 186 6.713495 7 C py
272 5.421582 10 C px 244 -5.142786 9 C py
Vector 204 Occ=0.000000D+00 E= 1.152775D+00
MO Center= -2.7D-01, -9.1D-01, 6.9D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 10.461074 13 O s 217 8.996300 8 C s
304 8.798019 11 C s 159 -8.380870 6 C s
272 -6.418611 10 C px 126 -5.533805 5 C s
271 5.412078 10 C s 128 5.013128 5 C py
189 -4.759728 7 C px 219 4.360691 8 C py
Vector 205 Occ=0.000000D+00 E= 1.164274D+00
MO Center= 4.2D-01, -2.7D-01, -1.0D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 13.402619 11 C s 213 -11.210286 8 C s
155 -11.089162 6 C s 271 -7.963758 10 C s
242 7.852382 9 C s 126 5.740183 5 C s
214 5.349182 8 C px 43 5.185097 2 C s
184 5.160254 7 C s 273 4.576479 10 C py
Vector 206 Occ=0.000000D+00 E= 1.173633D+00
MO Center= -1.5D+00, 5.0D-01, -1.8D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 11.907817 5 C s 242 10.370320 9 C s
213 -8.775734 8 C s 155 -8.288770 6 C s
217 7.240560 8 C s 39 5.606891 2 C s
160 -4.936171 6 C px 271 -4.646342 10 C s
244 4.597895 9 C py 159 -4.270702 6 C s
Vector 207 Occ=0.000000D+00 E= 1.177693D+00
MO Center= 2.5D-01, -1.7D+00, -1.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 10.750399 6 C s 184 -8.481524 7 C s
271 7.620326 10 C s 213 7.034867 8 C s
242 -6.187755 9 C s 333 -6.153892 12 O s
217 5.471038 8 C s 305 5.343107 11 C px
362 4.854451 13 O s 159 -4.331007 6 C s
Vector 208 Occ=0.000000D+00 E= 1.190900D+00
MO Center= -4.5D-01, -4.8D-01, -1.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 15.068961 6 C s 126 -12.208297 5 C s
242 -12.155532 9 C s 213 11.456480 8 C s
184 -11.282202 7 C s 271 9.655594 10 C s
157 -6.571429 6 C py 186 6.209249 7 C py
188 -5.774147 7 C s 214 -5.054830 8 C px
Vector 209 Occ=0.000000D+00 E= 1.197956D+00
MO Center= 2.3D-01, -1.1D+00, -3.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 21.073014 9 C s 155 -19.020936 6 C s
184 16.731536 7 C s 271 -14.505432 10 C s
213 -12.693096 8 C s 126 9.815629 5 C s
127 8.311725 5 C px 272 -8.148413 10 C px
243 -7.133757 9 C px 304 6.946376 11 C s
Vector 210 Occ=0.000000D+00 E= 1.201591D+00
MO Center= 8.7D-01, -2.1D-01, 6.9D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -6.620263 10 C s 242 6.548059 9 C s
184 5.827146 7 C s 213 5.086340 8 C s
155 -4.430516 6 C s 156 -4.332337 6 C px
243 -4.319877 9 C px 238 -3.709261 9 C s
273 -3.272604 10 C py 215 -3.100166 8 C py
Vector 211 Occ=0.000000D+00 E= 1.209294D+00
MO Center= -1.6D-02, -1.3D-01, -9.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -11.416522 9 C s 155 10.450627 6 C s
271 -6.508889 10 C s 272 6.465423 10 C px
128 -5.348929 5 C py 39 -5.209875 2 C s
304 -4.597980 11 C s 14 -4.538793 1 C s
43 4.432268 2 C s 126 -4.336554 5 C s
Vector 212 Occ=0.000000D+00 E= 1.221501D+00
MO Center= -1.3D+00, 6.8D-01, -2.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.378543 1 C s 43 -12.329166 2 C s
217 9.015306 8 C s 126 7.890724 5 C s
184 7.775630 7 C s 271 -6.276199 10 C s
273 -5.382915 10 C py 128 -5.220498 5 C py
159 -4.656602 6 C s 68 -4.528234 3 O s
Vector 213 Occ=0.000000D+00 E= 1.227009D+00
MO Center= 4.5D-01, 4.6D-01, 1.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 22.915856 5 C s 213 -23.019813 8 C s
184 17.630306 7 C s 273 -10.352029 10 C py
242 9.445793 9 C s 214 8.258651 8 C px
186 -8.024872 7 C py 244 7.962332 9 C py
271 -7.556809 10 C s 155 -6.881777 6 C s
Vector 214 Occ=0.000000D+00 E= 1.237424D+00
MO Center= -4.0D-01, 6.3D-01, 3.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.720924 1 C s 300 -8.612781 11 C s
126 7.705775 5 C s 43 -6.297916 2 C s
217 5.820695 8 C s 271 5.384210 10 C s
184 -5.082863 7 C s 44 4.842911 2 C px
213 -4.408962 8 C s 185 3.852242 7 C px
Vector 215 Occ=0.000000D+00 E= 1.237846D+00
MO Center= -4.8D-01, 2.3D-01, -6.8D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 25.096000 10 C s 126 -21.847649 5 C s
213 20.951399 8 C s 184 -20.499735 7 C s
155 17.790659 6 C s 242 -16.397112 9 C s
214 -9.026521 8 C px 127 -7.545196 5 C px
186 7.277640 7 C py 244 -7.261282 9 C py
Vector 216 Occ=0.000000D+00 E= 1.252319D+00
MO Center= -2.4D-01, 3.8D-01, -1.1D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 17.110203 5 C s 273 -13.745977 10 C py
300 -12.136848 11 C s 155 -9.403890 6 C s
213 -8.725476 8 C s 127 8.165660 5 C px
242 7.148511 9 C s 39 -6.960390 2 C s
302 -6.297251 11 C py 188 6.209033 7 C s
Vector 217 Occ=0.000000D+00 E= 1.269948D+00
MO Center= -4.2D-01, -1.4D-02, 3.1D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.671793 8 C s 126 5.066627 5 C s
217 -4.702018 8 C s 159 4.281162 6 C s
450 -4.200442 21 H s 10 -3.958399 1 C s
304 -3.859592 11 C s 300 -3.577908 11 C s
128 -3.416293 5 C py 188 3.026977 7 C s
Vector 218 Occ=0.000000D+00 E= 1.275465D+00
MO Center= 4.4D-01, 5.9D-01, 1.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 12.084645 7 C s 155 -8.892865 6 C s
271 -7.483105 10 C s 14 7.035260 1 C s
10 5.836902 1 C s 156 -5.676570 6 C px
188 -5.579846 7 C s 217 -5.481253 8 C s
185 -4.624776 7 C px 127 4.347855 5 C px
Vector 219 Occ=0.000000D+00 E= 1.287035D+00
MO Center= 2.2D-01, 4.6D-01, 2.3D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.261941 1 C s 242 8.090892 9 C s
43 -4.972544 2 C s 217 -4.996810 8 C s
44 4.966680 2 C px 155 -4.932011 6 C s
215 4.371992 8 C py 127 3.895147 5 C px
185 -3.795566 7 C px 39 -3.575680 2 C s
Vector 220 Occ=0.000000D+00 E= 1.299208D+00
MO Center= 1.1D-01, -3.4D-01, 1.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 14.079548 7 C s 304 -11.873238 11 C s
271 10.782088 10 C s 184 -8.335641 7 C s
128 7.005369 5 C py 277 -6.600714 10 C py
155 -5.923122 6 C s 213 5.741904 8 C s
219 -5.594718 8 C py 246 -5.573861 9 C s
Vector 221 Occ=0.000000D+00 E= 1.305230D+00
MO Center= 7.6D-01, 3.3D-01, 6.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.981684 5 C s 271 -8.800166 10 C s
39 -7.533729 2 C s 213 -7.258144 8 C s
215 7.147564 8 C py 244 6.583637 9 C py
242 5.746033 9 C s 188 5.586459 7 C s
272 5.507835 10 C px 185 -5.345168 7 C px
Vector 222 Occ=0.000000D+00 E= 1.320967D+00
MO Center= 6.3D-01, -4.0D-01, 1.5D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 20.014875 5 C s 271 -15.073421 10 C s
300 -14.931593 11 C s 217 -9.737559 8 C s
242 9.663710 9 C s 159 9.615504 6 C s
273 -8.160120 10 C py 14 -7.393384 1 C s
188 6.931854 7 C s 219 -6.078397 8 C py
Vector 223 Occ=0.000000D+00 E= 1.326179D+00
MO Center= 7.5D-01, 4.8D-01, 2.3D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 16.036833 5 C s 217 -5.922825 8 C s
271 -5.887940 10 C s 10 -4.305242 1 C s
101 -4.203961 4 O s 329 -4.128989 12 O s
159 4.078813 6 C s 128 -4.035786 5 C py
242 -3.899127 9 C s 155 -3.668310 6 C s
Vector 224 Occ=0.000000D+00 E= 1.335358D+00
MO Center= 8.7D-01, 5.2D-01, 2.7D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.120780 6 C s 184 -10.985428 7 C s
213 8.496804 8 C s 39 -6.219521 2 C s
43 -6.093538 2 C s 14 5.412532 1 C s
127 -4.989622 5 C px 128 -4.565848 5 C py
186 4.043142 7 C py 304 -3.876422 11 C s
Vector 225 Occ=0.000000D+00 E= 1.342683D+00
MO Center= 2.9D-02, 3.7D-01, 2.1D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -19.781005 10 C s 126 18.754956 5 C s
184 16.278996 7 C s 127 15.829597 5 C px
273 -12.946812 10 C py 213 -12.341744 8 C s
155 -12.071498 6 C s 39 8.121696 2 C s
97 7.718346 4 O s 156 -7.621219 6 C px
Vector 226 Occ=0.000000D+00 E= 1.355319D+00
MO Center= -1.0D+00, 6.0D-01, -3.1D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 6.379391 10 C s 39 -5.023669 2 C s
304 -4.226296 11 C s 159 4.028436 6 C s
217 -3.988556 8 C s 14 -3.676464 1 C s
127 -3.520309 5 C px 131 -3.515343 5 C px
126 -3.447006 5 C s 10 -3.123212 1 C s
Vector 227 Occ=0.000000D+00 E= 1.357757D+00
MO Center= 9.2D-01, 5.3D-01, 1.5D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.250429 7 C s 188 -4.697345 7 C s
156 -4.071464 6 C px 97 -4.048006 4 O s
213 3.963115 8 C s 217 -3.956811 8 C s
304 3.868615 11 C s 155 3.700335 6 C s
242 -3.445970 9 C s 244 -3.317498 9 C py
Vector 228 Occ=0.000000D+00 E= 1.366471D+00
MO Center= 1.4D+00, 6.0D-01, 3.3D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -11.911808 9 C s 213 11.608461 8 C s
155 -7.545122 6 C s 14 -6.118426 1 C s
43 5.370673 2 C s 244 -5.219799 9 C py
10 -4.884370 1 C s 300 4.571338 11 C s
39 -3.752360 2 C s 215 -3.770036 8 C py
Vector 229 Occ=0.000000D+00 E= 1.374185D+00
MO Center= 7.3D-01, 4.9D-01, 1.4D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 11.117527 10 C s 155 -5.962375 6 C s
300 -5.202733 11 C s 156 -4.698299 6 C px
39 4.453354 2 C s 185 -4.435513 7 C px
217 -3.810712 8 C s 242 -3.620590 9 C s
184 3.470636 7 C s 159 3.233713 6 C s
Vector 230 Occ=0.000000D+00 E= 1.385608D+00
MO Center= 7.8D-01, 6.4D-02, 1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 10.338596 7 C s 215 10.023831 8 C py
213 -9.693731 8 C s 185 -9.592878 7 C px
156 -9.186506 6 C px 244 8.397475 9 C py
242 8.151081 9 C s 273 -8.101282 10 C py
217 -7.537061 8 C s 159 6.684425 6 C s
Vector 231 Occ=0.000000D+00 E= 1.401649D+00
MO Center= 4.4D-01, 2.0D-01, 1.4D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 19.437967 10 C s 242 -13.847343 9 C s
155 -13.280377 6 C s 126 7.772219 5 C s
217 -7.098067 8 C s 243 6.496448 9 C px
273 6.172389 10 C py 101 -5.540038 4 O s
128 5.415835 5 C py 188 -5.166160 7 C s
Vector 232 Occ=0.000000D+00 E= 1.410469D+00
MO Center= 8.4D-02, -1.1D-02, 9.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.353951 7 C s 39 -7.048050 2 C s
128 -4.600697 5 C py 188 -4.353344 7 C s
271 4.322619 10 C s 272 4.126997 10 C px
14 4.000221 1 C s 248 3.633329 9 C py
217 -3.488889 8 C s 180 -3.253624 7 C s
Vector 233 Occ=0.000000D+00 E= 1.417717D+00
MO Center= -4.1D-01, 9.2D-01, -9.7D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 13.162260 8 C s 155 11.649588 6 C s
242 -11.264929 9 C s 39 8.523786 2 C s
184 -6.755930 7 C s 186 6.486099 7 C py
128 -6.121365 5 C py 272 5.709561 10 C px
43 -5.284307 2 C s 157 -5.232583 6 C py
Vector 234 Occ=0.000000D+00 E= 1.424784D+00
MO Center= 2.6D-01, -8.3D-02, 4.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 12.757288 8 C s 242 -11.906552 9 C s
126 10.893906 5 C s 184 -10.363492 7 C s
214 -5.661077 8 C px 272 4.493081 10 C px
39 -3.559779 2 C s 186 3.433092 7 C py
218 -3.093646 8 C px 273 -3.019650 10 C py
Vector 235 Occ=0.000000D+00 E= 1.432128D+00
MO Center= -1.5D+00, 7.6D-01, 2.9D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 7.210578 8 C s 271 -5.925908 10 C s
10 5.301260 1 C s 272 -5.267059 10 C px
14 5.169684 1 C s 126 4.790054 5 C s
184 -3.733206 7 C s 358 3.217896 13 O s
243 -3.192099 9 C px 39 -3.050659 2 C s
Vector 236 Occ=0.000000D+00 E= 1.434383D+00
MO Center= -1.6D+00, 4.8D-01, 4.5D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -9.454729 8 C s 184 8.812268 7 C s
271 7.202896 10 C s 273 5.562442 10 C py
217 4.938270 8 C s 127 -4.905589 5 C px
128 4.349041 5 C py 97 -4.200057 4 O s
186 -3.924769 7 C py 215 -3.910346 8 C py
Vector 237 Occ=0.000000D+00 E= 1.444012D+00
MO Center= 7.7D-01, 4.4D-01, 1.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.546625 6 C s 184 -7.118485 7 C s
242 -5.961822 9 C s 218 -5.788317 8 C px
43 -5.623563 2 C s 185 5.506716 7 C px
156 5.474816 6 C px 14 4.587900 1 C s
213 -4.204482 8 C s 217 4.122440 8 C s
Vector 238 Occ=0.000000D+00 E= 1.452544D+00
MO Center= -5.5D-01, 3.1D-01, 1.5D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 11.915574 8 C s 242 -9.572416 9 C s
39 -8.888885 2 C s 43 -8.354605 2 C s
14 8.111343 1 C s 271 7.775321 10 C s
300 -7.174290 11 C s 159 -6.719649 6 C s
213 6.193428 8 C s 272 6.057020 10 C px
Vector 239 Occ=0.000000D+00 E= 1.456312D+00
MO Center= -1.0D+00, 6.3D-01, 1.1D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 7.813741 9 C s 43 -6.504620 2 C s
39 -6.449416 2 C s 272 -6.470675 10 C px
300 6.249482 11 C s 14 5.334760 1 C s
10 4.699172 1 C s 127 -3.963732 5 C px
128 3.870173 5 C py 243 -3.806836 9 C px
Vector 240 Occ=0.000000D+00 E= 1.468280D+00
MO Center= -1.6D+00, 7.2D-01, -9.3D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 7.234126 10 C s 68 6.324257 3 O s
242 -4.579546 9 C s 40 -4.406047 2 C px
6 -4.252528 1 C s 304 4.130290 11 C s
215 -3.899356 8 C py 126 3.871035 5 C s
10 3.697402 1 C s 29 -3.462343 1 C dzz
Vector 241 Occ=0.000000D+00 E= 1.483096D+00
MO Center= 1.6D-01, 4.2D-01, 1.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 7.505208 9 C s 128 -6.941383 5 C py
39 -6.378038 2 C s 271 -6.407055 10 C s
184 -6.194768 7 C s 126 -5.487506 5 C s
215 5.137158 8 C py 156 -4.605925 6 C px
157 -4.240765 6 C py 185 -4.251267 7 C px
Vector 242 Occ=0.000000D+00 E= 1.517134D+00
MO Center= 4.1D-01, 6.3D-01, 2.6D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 29.322175 5 C s 271 -25.446385 10 C s
155 -23.371498 6 C s 242 14.391990 9 C s
184 12.336077 7 C s 213 -10.402216 8 C s
304 -8.891936 11 C s 188 8.605005 7 C s
159 8.321392 6 C s 190 -7.646316 7 C py
Vector 243 Occ=0.000000D+00 E= 1.519899D+00
MO Center= 3.5D-02, 5.7D-01, -4.1D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 14.386255 5 C s 271 -12.971987 10 C s
300 11.600660 11 C s 39 11.099182 2 C s
14 -10.586378 1 C s 242 8.661114 9 C s
155 -8.435703 6 C s 43 8.211906 2 C s
101 -7.428067 4 O s 10 -6.139941 1 C s
Vector 244 Occ=0.000000D+00 E= 1.524288D+00
MO Center= 9.4D-01, 1.4D+00, 3.2D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 12.621532 7 C s 155 -11.163016 6 C s
213 -10.691932 8 C s 126 9.777208 5 C s
271 -7.038957 10 C s 272 6.558470 10 C px
128 -5.795943 5 C py 304 4.927234 11 C s
39 4.579550 2 C s 131 -4.141153 5 C px
Vector 245 Occ=0.000000D+00 E= 1.545677D+00
MO Center= 2.1D-01, -3.1D-01, 5.9D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 18.535224 5 C s 271 -11.358614 10 C s
300 9.591258 11 C s 273 -7.060913 10 C py
128 -6.726347 5 C py 362 -6.630869 13 O s
10 -6.371818 1 C s 272 6.164928 10 C px
301 -5.272533 11 C px 329 5.206620 12 O s
Vector 246 Occ=0.000000D+00 E= 1.554735D+00
MO Center= -1.5D-01, -8.4D-02, -1.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 20.770512 5 C s 271 -18.519208 10 C s
242 16.491709 9 C s 213 -12.215774 8 C s
155 -11.600770 6 C s 273 -11.230420 10 C py
184 11.027635 7 C s 127 10.950636 5 C px
10 8.856291 1 C s 14 5.994433 1 C s
Vector 247 Occ=0.000000D+00 E= 1.561191D+00
MO Center= 2.1D-01, 6.5D-01, 8.3D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 11.541908 5 C s 271 -10.302722 10 C s
188 9.452226 7 C s 272 9.463095 10 C px
304 -7.841587 11 C s 128 -6.598087 5 C py
39 6.336952 2 C s 10 -6.141745 1 C s
160 -5.739592 6 C px 217 5.626933 8 C s
Vector 248 Occ=0.000000D+00 E= 1.566420D+00
MO Center= -1.4D+00, 4.0D-01, 2.7D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.883585 1 C s 43 -10.613776 2 C s
155 10.119968 6 C s 217 9.718610 8 C s
272 7.763644 10 C px 128 -7.540812 5 C py
159 -6.526726 6 C s 160 -5.504718 6 C px
127 -4.241924 5 C px 131 4.019640 5 C px
Vector 249 Occ=0.000000D+00 E= 1.587464D+00
MO Center= 3.9D-01, -4.0D-01, 1.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 15.573884 9 C s 217 15.223414 8 C s
213 -11.391834 8 C s 273 10.943244 10 C py
159 -10.581477 6 C s 160 -9.563083 6 C px
184 8.592870 7 C s 14 -7.884046 1 C s
128 6.916088 5 C py 127 -6.765261 5 C px
Vector 250 Occ=0.000000D+00 E= 1.606038D+00
MO Center= -9.7D-01, 4.9D-02, 7.0D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 14.200794 10 C px 128 -12.345958 5 C py
126 11.662606 5 C s 242 -8.208067 9 C s
39 -8.056331 2 C s 273 -7.980958 10 C py
14 -7.547288 1 C s 271 -7.332059 10 C s
243 6.559361 9 C px 217 -6.197277 8 C s
Vector 251 Occ=0.000000D+00 E= 1.632780D+00
MO Center= -5.0D-01, -4.2D-01, -1.7D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 18.139964 6 C s 126 -14.355469 5 C s
184 -12.928705 7 C s 242 -12.591303 9 C s
213 10.806396 8 C s 271 8.249496 10 C s
10 8.023162 1 C s 127 -7.977700 5 C px
97 -7.443639 4 O s 272 6.420675 10 C px
Vector 252 Occ=0.000000D+00 E= 1.645896D+00
MO Center= 2.8D-01, -8.9D-01, -1.1D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.301788 1 C s 271 -4.569034 10 C s
300 4.431818 11 C s 97 -3.304208 4 O s
184 -3.272800 7 C s 329 3.153745 12 O s
101 -2.921890 4 O s 40 2.827819 2 C px
302 2.643563 11 C py 14 -2.398443 1 C s
Vector 253 Occ=0.000000D+00 E= 1.657012D+00
MO Center= 1.0D+00, -9.3D-01, -5.6D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 10.470702 10 C px 242 -9.168617 9 C s
271 8.792128 10 C s 128 -8.711136 5 C py
243 7.573759 9 C px 155 7.371266 6 C s
126 -5.960803 5 C s 300 -5.546684 11 C s
157 -5.422456 6 C py 213 5.140153 8 C s
Vector 254 Occ=0.000000D+00 E= 1.675871D+00
MO Center= 4.8D-01, 4.0D-01, 1.6D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.104905 5 C s 271 -10.967743 10 C s
272 7.201819 10 C px 128 -5.491156 5 C py
302 4.867903 11 C py 10 -3.709726 1 C s
184 3.573706 7 C s 39 3.411443 2 C s
329 3.146766 12 O s 242 -2.847668 9 C s
Vector 255 Occ=0.000000D+00 E= 1.691543D+00
MO Center= 9.3D-01, 5.4D-01, 2.6D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
273 7.517787 10 C py 14 -5.103425 1 C s
128 5.125465 5 C py 43 5.064474 2 C s
127 -4.887126 5 C px 271 4.471528 10 C s
156 4.410067 6 C px 126 -4.270086 5 C s
300 4.246127 11 C s 185 2.923404 7 C px
Vector 256 Occ=0.000000D+00 E= 1.711150D+00
MO Center= -1.1D+00, 4.1D-01, -6.7D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.353470 2 C s 126 6.984589 5 C s
101 -6.816227 4 O s 10 -6.066370 1 C s
35 -4.896652 2 C s 304 -4.847378 11 C s
6 4.812000 1 C s 188 4.675065 7 C s
14 3.924672 1 C s 58 -3.802397 2 C dzz
Vector 257 Occ=0.000000D+00 E= 1.732280D+00
MO Center= -6.5D-01, 2.1D-01, 2.0D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 11.557047 5 C s 271 -8.748545 10 C s
217 6.724099 8 C s 184 6.686644 7 C s
155 -6.262040 6 C s 160 -6.100842 6 C px
242 5.462207 9 C s 39 4.864315 2 C s
127 4.517399 5 C px 188 4.499877 7 C s
Vector 258 Occ=0.000000D+00 E= 1.770358D+00
MO Center= 6.9D-01, 5.9D-01, 2.2D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 -5.759895 5 C px 39 5.534952 2 C s
273 4.768951 10 C py 101 -4.551684 4 O s
97 -4.163315 4 O s 155 3.588678 6 C s
14 -3.533082 1 C s 43 3.413607 2 C s
300 2.866703 11 C s 98 -2.780492 4 O px
Vector 259 Occ=0.000000D+00 E= 1.785684D+00
MO Center= -6.3D-01, -2.1D-01, -8.1D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 4.069240 10 C s 43 -2.983201 2 C s
155 2.545082 6 C s 128 2.366854 5 C py
10 2.272894 1 C s 169 -2.035586 6 C dxx
14 1.960735 1 C s 101 -1.955467 4 O s
213 1.805486 8 C s 304 -1.720103 11 C s
Vector 260 Occ=0.000000D+00 E= 1.830680D+00
MO Center= -1.0D+00, 7.3D-01, -3.2D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 5.716035 9 C s 272 -5.108322 10 C px
128 4.045090 5 C py 271 -3.308418 10 C s
243 -2.846190 9 C px 126 2.807597 5 C s
39 -2.731003 2 C s 301 2.421799 11 C px
6 -2.345228 1 C s 14 2.354839 1 C s
Vector 261 Occ=0.000000D+00 E= 1.855928D+00
MO Center= -2.8D-01, -1.1D+00, -9.1D-03, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.079620 5 C s 155 -4.619380 6 C s
128 4.461361 5 C py 217 3.917913 8 C s
39 3.283079 2 C s 157 3.167119 6 C py
159 -2.921580 6 C s 14 -2.804495 1 C s
300 2.807615 11 C s 362 -2.790045 13 O s
Vector 262 Occ=0.000000D+00 E= 1.890865D+00
MO Center= -6.1D-01, -3.0D-01, -2.6D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.278606 4 O s 217 5.241829 8 C s
126 -4.376335 5 C s 160 -3.915353 6 C px
450 -3.790378 21 H s 188 3.726794 7 C s
271 3.553760 10 C s 362 3.495812 13 O s
300 -3.298049 11 C s 43 -3.140712 2 C s
Vector 263 Occ=0.000000D+00 E= 1.927649D+00
MO Center= 1.6D+00, 1.9D-01, 2.5D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 7.226462 10 C px 128 -6.192738 5 C py
126 5.977359 5 C s 273 -4.637877 10 C py
185 -4.270172 7 C px 242 -4.253839 9 C s
271 -4.199780 10 C s 156 -4.083626 6 C px
213 4.084427 8 C s 243 3.956333 9 C px
Vector 264 Occ=0.000000D+00 E= 1.956668D+00
MO Center= 7.4D-01, -3.8D-01, -6.4D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 5.696297 9 C s 215 3.516204 8 C py
273 -3.407052 10 C py 185 -3.174334 7 C px
228 3.032509 8 C dxy 213 -2.975523 8 C s
155 -2.819061 6 C s 244 2.577361 9 C py
317 -2.443961 11 C dyy 314 -2.376521 11 C dxx
Vector 265 Occ=0.000000D+00 E= 1.983040D+00
MO Center= 1.2D+00, -6.1D-01, 1.0D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 8.086961 9 C s 213 -5.645230 8 C s
271 -5.466264 10 C s 257 5.393938 9 C dxy
286 4.107797 10 C dxy 273 -3.482690 10 C py
228 3.249288 8 C dxy 126 3.120339 5 C s
244 3.095800 9 C py 230 -2.662750 8 C dyy
Vector 266 Occ=0.000000D+00 E= 2.026584D+00
MO Center= 1.5D+00, 1.4D+00, 4.4D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 13.132506 7 C s 155 -10.421553 6 C s
213 -9.978059 8 C s 242 7.999304 9 C s
199 -5.986735 7 C dxy 127 5.228384 5 C px
170 -5.114755 6 C dxy 214 5.119079 8 C px
156 -4.730870 6 C px 272 -4.701439 10 C px
Vector 267 Occ=0.000000D+00 E= 2.040824D+00
MO Center= 1.6D+00, -1.3D-01, 1.0D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 5.083254 8 C s 286 3.250754 10 C dxy
213 2.975551 8 C s 159 -2.936532 6 C s
155 -2.852324 6 C s 256 -2.655769 9 C dxx
257 2.339438 9 C dxy 160 -2.257410 6 C px
230 2.171008 8 C dyy 128 2.091056 5 C py
Vector 268 Occ=0.000000D+00 E= 2.043180D+00
MO Center= -9.7D-01, 8.2D-01, -2.1D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.269166 6 C s 128 -4.937998 5 C py
242 -4.910220 9 C s 213 4.651226 8 C s
272 3.739790 10 C px 126 -3.703921 5 C s
157 -3.235452 6 C py 184 -3.122658 7 C s
304 -2.977194 11 C s 186 2.310148 7 C py
Vector 269 Occ=0.000000D+00 E= 2.076017D+00
MO Center= -1.0D+00, -2.0D-01, -2.2D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 1.996914 10 C dxx 271 1.877474 10 C s
213 1.726480 8 C s 143 -1.634339 5 C dyy
362 -1.576805 13 O s 128 1.458652 5 C py
242 -1.456008 9 C s 101 1.410140 4 O s
316 1.384792 11 C dxz 184 -1.297149 7 C s
Vector 270 Occ=0.000000D+00 E= 2.092876D+00
MO Center= 3.8D-01, -5.8D-01, 1.6D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 8.418731 6 C s 213 7.439576 8 C s
184 -7.332154 7 C s 242 -7.023051 9 C s
300 6.082599 11 C s 127 -5.178159 5 C px
288 4.526229 10 C dyy 238 -4.491795 9 C s
285 4.462412 10 C dxx 272 4.382859 10 C px
Vector 271 Occ=0.000000D+00 E= 2.125595D+00
MO Center= -1.1D+00, 2.1D-01, -3.2D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.157073 8 C s 97 4.895652 4 O s
160 -4.113736 6 C px 101 3.576193 4 O s
159 -3.378101 6 C s 10 -3.280276 1 C s
188 2.692622 7 C s 54 2.667365 2 C dxy
99 2.393008 4 O py 126 2.387441 5 C s
Vector 272 Occ=0.000000D+00 E= 2.164808D+00
MO Center= -2.9D-01, -6.1D-01, 1.5D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
273 4.805331 10 C py 271 4.670732 10 C s
128 4.582736 5 C py 439 4.132524 20 H s
288 4.094336 10 C dyy 127 -3.868285 5 C px
259 -3.832807 9 C dyy 126 -3.535729 5 C s
227 3.218682 8 C dxx 140 -2.953286 5 C dxx
Vector 273 Occ=0.000000D+00 E= 2.202618D+00
MO Center= 2.6D-01, -1.8D+00, -1.2D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 3.294489 11 C s 97 3.055400 4 O s
273 2.996088 10 C py 127 -2.389140 5 C px
131 -2.362510 5 C px 140 -2.250627 5 C dxx
172 2.195660 6 C dyy 288 2.143101 10 C dyy
122 -2.120965 5 C s 40 -2.109504 2 C px
Vector 274 Occ=0.000000D+00 E= 2.209991D+00
MO Center= 3.7D-01, 3.7D-01, 2.9D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 5.635158 6 C s 180 -5.545003 7 C s
409 -5.391850 17 H s 169 5.329565 6 C dxx
201 -5.086056 7 C dyy 419 4.896232 18 H s
172 4.698457 6 C dyy 97 4.634137 4 O s
126 3.985754 5 C s 257 -3.974596 9 C dxy
Vector 275 Occ=0.000000D+00 E= 2.272342D+00
MO Center= 8.0D-01, 3.7D-01, 3.3D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 10.157511 8 C dxx 429 -9.058279 19 H s
209 7.499612 8 C s 439 6.639265 20 H s
259 -6.220395 9 C dyy 238 -5.520604 9 C s
201 -5.451157 7 C dyy 419 4.922797 18 H s
180 -4.865105 7 C s 213 -4.676247 8 C s
Vector 276 Occ=0.000000D+00 E= 2.292068D+00
MO Center= 2.5D-02, 4.2D-02, 2.1D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
419 -6.997870 18 H s 201 6.758096 7 C dyy
227 -6.306670 8 C dxx 180 5.790777 7 C s
429 5.415197 19 H s 43 5.318685 2 C s
209 -4.954819 8 C s 199 4.633870 7 C dxy
14 -4.418016 1 C s 151 -4.416173 6 C s
Vector 277 Occ=0.000000D+00 E= 2.379777D+00
MO Center= 5.0D-01, -2.7D-01, 2.4D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 10.899005 6 C dxy 419 -9.918099 18 H s
184 -9.480764 7 C s 199 9.407182 7 C dxy
409 8.948338 17 H s 227 -8.450579 8 C dxx
429 8.230554 19 H s 201 7.759289 7 C dyy
213 7.285766 8 C s 257 -7.026445 9 C dxy
Vector 278 Occ=0.000000D+00 E= 2.398851D+00
MO Center= -3.8D-01, -1.3D+00, 8.8D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 11.499680 13 O s 449 -6.102672 21 H s
97 -4.960980 4 O s 360 4.723346 13 O py
242 4.632646 9 C s 213 -3.701853 8 C s
271 3.604425 10 C s 439 3.531290 20 H s
227 3.216418 8 C dxx 429 -3.174202 19 H s
Vector 279 Occ=0.000000D+00 E= 2.455284D+00
MO Center= -4.3D-01, -3.0D-01, 1.5D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.188538 5 C s 213 -7.243826 8 C s
184 7.171105 7 C s 170 -6.451304 6 C dxy
199 -5.504271 7 C dxy 419 5.269682 18 H s
257 5.117239 9 C dxy 155 -5.036424 6 C s
429 -4.885712 19 H s 409 -4.802826 17 H s
Vector 280 Occ=0.000000D+00 E= 2.478678D+00
MO Center= -1.3D-01, -8.9D-01, 1.3D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 5.882627 9 C dxy 286 5.806645 10 C dxy
358 4.603461 13 O s 242 3.659104 9 C s
439 3.536440 20 H s 14 3.334569 1 C s
126 -3.331390 5 C s 301 2.677970 11 C px
97 2.604875 4 O s 98 2.591343 4 O px
Vector 281 Occ=0.000000D+00 E= 2.507236D+00
MO Center= -1.1D+00, 4.0D-01, -6.0D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.305564 4 O s 155 -8.800898 6 C s
358 7.390842 13 O s 127 6.453205 5 C px
170 -5.276346 6 C dxy 184 5.103239 7 C s
409 -5.104336 17 H s 242 5.039944 9 C s
273 -4.666860 10 C py 140 -4.299484 5 C dxx
Vector 282 Occ=0.000000D+00 E= 2.587267D+00
MO Center= -6.4D-01, 3.8D-01, -7.0D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.472795 3 O s 329 5.333248 12 O s
242 4.449406 9 C s 213 -3.787709 8 C s
217 -3.734238 8 C s 227 3.419206 8 C dxx
184 3.351043 7 C s 155 -3.090633 6 C s
238 -3.091938 9 C s 35 -3.075116 2 C s
Vector 283 Occ=0.000000D+00 E= 2.618142D+00
MO Center= 1.1D-01, -1.0D+00, -4.8D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 8.965144 12 O s 68 -6.712518 3 O s
43 -4.866365 2 C s 126 4.517114 5 C s
213 -4.003444 8 C s 14 3.974543 1 C s
227 3.756402 8 C dxx 302 3.749160 11 C py
439 3.641892 20 H s 257 3.434880 9 C dxy
Vector 284 Occ=0.000000D+00 E= 2.635182D+00
MO Center= -1.3D+00, 6.1D-01, -1.9D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.295721 3 O s 155 3.319186 6 C s
358 -3.168231 13 O s 14 3.119954 1 C s
170 2.918958 6 C dxy 272 2.866901 10 C px
242 -2.838913 9 C s 141 2.808733 5 C dxy
140 2.524953 5 C dxx 409 2.479271 17 H s
Vector 285 Occ=0.000000D+00 E= 2.665994D+00
MO Center= 5.8D-01, -9.2D-01, -8.8D-03, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 5.921462 12 O s 126 4.107545 5 C s
314 -3.455250 11 C dxx 217 3.163996 8 C s
140 -3.119398 5 C dxx 296 -2.859332 11 C s
331 2.720199 12 O py 159 -2.443733 6 C s
242 -2.410355 9 C s 301 -2.327655 11 C px
Vector 286 Occ=0.000000D+00 E= 2.684281D+00
MO Center= 1.4D+00, -2.5D-01, 1.3D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 -2.621723 12 O s 217 -2.521613 8 C s
14 2.473711 1 C s 314 2.311273 11 C dxx
126 -2.290111 5 C s 286 2.086466 10 C dxy
44 1.838172 2 C px 257 1.775285 9 C dxy
429 -1.722949 19 H s 302 -1.710537 11 C py
Vector 287 Occ=0.000000D+00 E= 2.710717D+00
MO Center= -4.6D-01, -1.1D+00, 7.0D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
450 4.221280 21 H s 315 -4.175732 11 C dxy
304 4.123804 11 C s 362 -3.741690 13 O s
188 -3.296312 7 C s 449 -2.806160 21 H s
68 2.425791 3 O s 285 -2.175866 10 C dxx
141 2.120790 5 C dxy 242 -2.000312 9 C s
Vector 288 Occ=0.000000D+00 E= 2.778167D+00
MO Center= -2.4D+00, 2.3D-01, 1.2D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 3.029493 8 C s 358 -2.864508 13 O s
304 -2.820742 11 C s 379 -2.750198 14 H s
188 2.672423 7 C s 362 2.573475 13 O s
131 2.379996 5 C px 130 -2.099208 5 C s
160 -1.950773 6 C px 389 1.948141 15 H s
Vector 289 Occ=0.000000D+00 E= 2.825430D+00
MO Center= 1.8D+00, 1.0D+00, 3.4D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 1.909037 8 C s 159 -1.258139 6 C s
160 -1.264354 6 C px 183 -1.164512 7 C pz
39 -1.069657 2 C s 179 0.869409 7 C pz
241 0.863169 9 C pz 161 -0.807619 6 C py
131 0.800349 5 C px 189 -0.777850 7 C px
Vector 290 Occ=0.000000D+00 E= 2.835382D+00
MO Center= -1.9D-01, 6.1D-01, -5.8D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 5.818463 8 C s 159 -4.087072 6 C s
14 3.605027 1 C s 160 -3.257734 6 C px
131 3.172231 5 C px 97 -2.975172 4 O s
43 -2.489541 2 C s 399 -2.407087 16 H s
189 -2.360209 7 C px 130 -2.200776 5 C s
Vector 291 Occ=0.000000D+00 E= 2.844715D+00
MO Center= -3.3D-01, 8.0D-01, -1.7D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.786121 8 C s 159 -4.702455 6 C s
43 -3.869837 2 C s 160 -3.493323 6 C px
189 -2.908427 7 C px 399 -2.753536 16 H s
14 2.618058 1 C s 190 2.536933 7 C py
161 -2.130370 6 C py 213 2.054468 8 C s
Vector 292 Occ=0.000000D+00 E= 2.864329D+00
MO Center= 4.4D-01, -3.9D-01, 2.0D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 3.748441 8 C s 43 -3.343688 2 C s
14 3.199749 1 C s 358 2.756615 13 O s
450 -2.363822 21 H s 155 2.271850 6 C s
188 2.208203 7 C s 429 2.102622 19 H s
304 -2.045303 11 C s 273 -1.895192 10 C py
Vector 293 Occ=0.000000D+00 E= 2.871060D+00
MO Center= 1.7D+00, 9.0D-01, 2.7D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 4.583679 8 C s 188 4.478433 7 C s
97 -3.616523 4 O s 271 3.378493 10 C s
429 3.151751 19 H s 304 -3.117536 11 C s
127 -2.879929 5 C px 419 2.631021 18 H s
409 2.479057 17 H s 160 -2.324859 6 C px
Vector 294 Occ=0.000000D+00 E= 2.898508D+00
MO Center= -2.1D-01, -7.1D-01, 1.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
450 3.075665 21 H s 39 -2.255629 2 C s
14 -2.146141 1 C s 217 -2.147946 8 C s
101 2.124820 4 O s 358 -2.089940 13 O s
126 -1.929168 5 C s 188 -1.937130 7 C s
399 -1.597951 16 H s 304 1.429446 11 C s
Vector 295 Occ=0.000000D+00 E= 2.912744D+00
MO Center= -1.0D+00, 5.7D-01, -2.1D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
450 2.187474 21 H s 188 -1.826834 7 C s
217 -1.632063 8 C s 271 -1.560514 10 C s
126 1.542732 5 C s 97 1.501517 4 O s
304 1.475580 11 C s 43 1.463034 2 C s
160 1.451437 6 C px 103 1.293036 4 O py
Vector 296 Occ=0.000000D+00 E= 2.929752D+00
MO Center= 2.0D-01, -4.1D-01, -5.2D-03, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 5.140723 8 C s 160 -3.253301 6 C px
188 2.749807 7 C s 155 2.693467 6 C s
159 -2.446258 6 C s 14 2.421458 1 C s
101 2.402928 4 O s 131 2.340991 5 C px
130 -2.102697 5 C s 39 -2.090181 2 C s
Vector 297 Occ=0.000000D+00 E= 2.974840D+00
MO Center= -1.2D+00, 3.2D-01, -1.3D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.458293 1 C s 43 -5.318485 2 C s
97 -2.902302 4 O s 39 2.541890 2 C s
44 2.287862 2 C px 68 -2.163159 3 O s
389 1.998791 15 H s 399 1.956168 16 H s
6 -1.754952 1 C s 188 -1.506537 7 C s
Vector 298 Occ=0.000000D+00 E= 2.989229D+00
MO Center= -4.8D-01, 3.0D-01, 2.0D-03, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.168108 2 C s 14 -6.500063 1 C s
131 2.476080 5 C px 68 2.214168 3 O s
184 -2.168463 7 C s 419 -2.117457 18 H s
188 1.841718 7 C s 130 -1.708978 5 C s
6 1.586428 1 C s 213 1.459274 8 C s
Vector 299 Occ=0.000000D+00 E= 3.001580D+00
MO Center= 1.5D+00, 5.9D-01, 2.8D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 5.162551 10 C s 126 -4.294589 5 C s
273 3.251327 10 C py 127 -3.090398 5 C px
429 -2.890126 19 H s 419 2.772703 18 H s
409 2.720038 17 H s 439 -2.507310 20 H s
156 2.342823 6 C px 244 -2.313898 9 C py
Vector 300 Occ=0.000000D+00 E= 3.066088D+00
MO Center= 1.4D+00, 7.2D-01, 2.9D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.761016 6 C s 242 3.514879 9 C s
409 2.806796 17 H s 244 2.782940 9 C py
184 -2.657762 7 C s 97 2.641596 4 O s
157 -2.249248 6 C py 273 -2.256146 10 C py
271 -1.997615 10 C s 156 1.917839 6 C px
Vector 301 Occ=0.000000D+00 E= 3.087090D+00
MO Center= -2.7D-01, 6.2D-01, 7.6D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.292475 5 C s 217 5.272872 8 C s
97 4.800326 4 O s 155 -4.743695 6 C s
68 -3.946759 3 O s 184 3.618845 7 C s
188 3.247378 7 C s 160 -3.167212 6 C px
10 -3.044244 1 C s 101 -2.896512 4 O s
Vector 302 Occ=0.000000D+00 E= 3.092085D+00
MO Center= 9.9D-01, 4.3D-01, 2.6D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 4.987881 9 C s 213 -3.649916 8 C s
439 3.505490 20 H s 155 3.344141 6 C s
217 -3.070397 8 C s 244 2.847697 9 C py
409 2.599484 17 H s 429 -2.530427 19 H s
214 2.467092 8 C px 157 -2.371678 6 C py
Vector 303 Occ=0.000000D+00 E= 3.130233D+00
MO Center= -1.1D+00, 9.6D-01, -2.0D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.104589 3 O s 72 -3.418813 3 O s
10 -2.920487 1 C s 43 2.750376 2 C s
379 2.682838 14 H s 389 2.658065 15 H s
39 2.059669 2 C s 217 1.938579 8 C s
242 1.465665 9 C s 184 1.428506 7 C s
Vector 304 Occ=0.000000D+00 E= 3.138246D+00
MO Center= -1.9D-02, 7.4D-01, 6.2D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.609340 4 O s 39 -2.207124 2 C s
68 1.875561 3 O s 155 -1.721442 6 C s
131 -1.699349 5 C px 43 -1.602943 2 C s
379 1.577260 14 H s 72 -1.391750 3 O s
101 1.248434 4 O s 127 1.193789 5 C px
Vector 305 Occ=0.000000D+00 E= 3.156096D+00
MO Center= -2.7D+00, 6.1D-01, -5.3D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
389 2.541107 15 H s 155 1.768953 6 C s
213 1.670597 8 C s 39 -1.099557 2 C s
27 -1.083657 1 C dyy 242 -1.072386 9 C s
379 -1.049447 14 H s 128 -1.023658 5 C py
10 -0.996894 1 C s 272 0.972613 10 C px
Vector 306 Occ=0.000000D+00 E= 3.162939D+00
MO Center= 3.8D-01, 3.7D-01, 2.1D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.496152 5 C s 97 6.002696 4 O s
242 5.522368 9 C s 155 -5.163018 6 C s
213 -4.587521 8 C s 271 -3.810419 10 C s
184 3.743559 7 C s 127 2.604171 5 C px
68 -2.559675 3 O s 101 -2.399950 4 O s
Vector 307 Occ=0.000000D+00 E= 3.175168D+00
MO Center= 1.3D+00, 5.8D-01, 2.5D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.289593 5 C s 68 -1.641685 3 O s
43 -1.585961 2 C s 273 -1.230993 10 C py
131 -1.199868 5 C px 242 1.124319 9 C s
213 -1.096372 8 C s 101 -1.044185 4 O s
155 -1.044540 6 C s 127 0.983350 5 C px
Vector 308 Occ=0.000000D+00 E= 3.185240D+00
MO Center= -4.5D-01, 7.3D-01, 1.1D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.923051 2 C s 68 3.573486 3 O s
10 3.418265 1 C s 39 2.542148 2 C s
127 2.370998 5 C px 379 -2.197646 14 H s
358 2.142448 13 O s 217 -2.037195 8 C s
40 2.011768 2 C px 97 1.969877 4 O s
Vector 309 Occ=0.000000D+00 E= 3.218374D+00
MO Center= 5.1D-01, -1.5D+00, -1.2D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 7.353271 12 O s 358 -4.563895 13 O s
272 2.595056 10 C px 362 2.359960 13 O s
126 2.313779 5 C s 333 -2.225784 12 O s
97 -2.191917 4 O s 305 2.176554 11 C px
348 -2.105849 12 O dzz 213 -2.014688 8 C s
Vector 310 Occ=0.000000D+00 E= 3.233651D+00
MO Center= -1.9D+00, 6.4D-01, -1.8D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.807154 3 O s 126 -3.238242 5 C s
329 -2.628447 12 O s 217 -2.405012 8 C s
10 -1.977024 1 C s 399 1.955922 16 H s
213 -1.735861 8 C s 159 1.530468 6 C s
160 1.456200 6 C px 39 -1.424559 2 C s
Vector 311 Occ=0.000000D+00 E= 3.251316D+00
MO Center= -5.6D-02, 4.8D-01, 3.2D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.643384 5 C s 97 5.312995 4 O s
127 4.224686 5 C px 184 3.502320 7 C s
271 -3.442582 10 C s 155 -3.295673 6 C s
68 3.002589 3 O s 101 -2.902130 4 O s
156 -2.459124 6 C px 409 -2.419707 17 H s
Vector 312 Occ=0.000000D+00 E= 3.284086D+00
MO Center= 1.2D+00, 6.3D-01, 2.2D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.889182 4 O s 127 2.663301 5 C px
213 -2.608068 8 C s 155 -2.296857 6 C s
271 -2.167945 10 C s 43 2.060664 2 C s
40 1.743628 2 C px 10 1.702328 1 C s
39 1.441187 2 C s 101 -1.429489 4 O s
Vector 313 Occ=0.000000D+00 E= 3.287799D+00
MO Center= -2.5D-02, -7.0D-01, 9.5D-03, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 4.210187 12 O s 213 3.756447 8 C s
358 3.244945 13 O s 184 -3.091394 7 C s
242 -3.094260 9 C s 155 3.063525 6 C s
140 2.714175 5 C dxx 304 2.617833 11 C s
429 2.383522 19 H s 439 -2.364055 20 H s
Vector 314 Occ=0.000000D+00 E= 3.298818D+00
MO Center= 5.6D-01, -1.6D-02, 1.3D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.666267 6 C s 126 1.862467 5 C s
329 -1.547630 12 O s 101 -1.348452 4 O s
358 1.319529 13 O s 419 -1.312626 18 H s
14 1.218489 1 C s 286 -1.215161 10 C dxy
300 -1.219926 11 C s 242 -1.148907 9 C s
Vector 315 Occ=0.000000D+00 E= 3.315531D+00
MO Center= 1.2D+00, 5.1D-01, 1.6D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.375556 6 C s 184 -3.704238 7 C s
68 -3.233117 3 O s 358 2.489676 13 O s
43 -2.454053 2 C s 300 -2.455048 11 C s
14 2.285747 1 C s 97 -1.947274 4 O s
429 1.944661 19 H s 271 1.814598 10 C s
Vector 316 Occ=0.000000D+00 E= 3.330106D+00
MO Center= 1.0D+00, -1.1D-01, 1.8D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.736266 5 C s 273 -3.181639 10 C py
43 -2.987339 2 C s 128 -2.562371 5 C py
131 -2.474445 5 C px 217 -2.367068 8 C s
39 -2.278958 2 C s 300 -2.281735 11 C s
155 2.179449 6 C s 159 1.863629 6 C s
Vector 317 Occ=0.000000D+00 E= 3.340939D+00
MO Center= 6.4D-01, -2.0D-01, 1.2D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.226852 5 C s 217 2.945147 8 C s
213 -2.915205 8 C s 14 -2.184492 1 C s
329 2.057473 12 O s 272 1.953831 10 C px
188 1.734260 7 C s 184 -1.672438 7 C s
419 1.585222 18 H s 160 -1.491273 6 C px
Vector 318 Occ=0.000000D+00 E= 3.346480D+00
MO Center= 1.9D-01, 1.8D-01, 4.3D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.029444 5 C s 273 -3.286931 10 C py
272 2.592868 10 C px 128 -2.287652 5 C py
127 1.865650 5 C px 358 -1.725632 13 O s
188 1.600448 7 C s 300 -1.581175 11 C s
301 -1.583339 11 C px 271 -1.531348 10 C s
Vector 319 Occ=0.000000D+00 E= 3.362549D+00
MO Center= 4.9D-01, 2.9D-01, 1.1D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.486638 9 C s 271 -3.378301 10 C s
126 -2.911341 5 C s 243 -2.786484 9 C px
184 2.770380 7 C s 272 -2.759581 10 C px
217 -2.636328 8 C s 429 -2.518888 19 H s
214 2.141157 8 C px 157 -1.611072 6 C py
Vector 320 Occ=0.000000D+00 E= 3.375906D+00
MO Center= 4.1D-01, -5.7D-01, 3.9D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.745922 5 C s 213 -3.175755 8 C s
272 2.569049 10 C px 157 2.038990 6 C py
409 -1.802701 17 H s 242 -1.699390 9 C s
39 -1.681292 2 C s 329 -1.686398 12 O s
419 1.627832 18 H s 68 1.568264 3 O s
Vector 321 Occ=0.000000D+00 E= 3.406835D+00
MO Center= 1.2D+00, 3.0D-01, 2.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.474472 6 C s 242 -6.352709 9 C s
271 -5.295562 10 C s 128 -4.266514 5 C py
213 3.708587 8 C s 272 3.667141 10 C px
157 -3.133236 6 C py 358 -2.488436 13 O s
126 -2.464808 5 C s 419 -2.204776 18 H s
Vector 322 Occ=0.000000D+00 E= 3.410272D+00
MO Center= 5.5D-01, 6.2D-01, 2.0D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.207551 5 C s 155 -3.809467 6 C s
304 3.338995 11 C s 271 -3.006915 10 C s
184 2.936974 7 C s 127 2.905127 5 C px
190 2.346439 7 C py 273 -2.105084 10 C py
159 -1.990265 6 C s 188 -1.959342 7 C s
Vector 323 Occ=0.000000D+00 E= 3.427426D+00
MO Center= 6.4D-01, 3.4D-01, 1.5D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 4.355600 13 O s 329 -3.481073 12 O s
155 2.955902 6 C s 244 2.843903 9 C py
242 2.295687 9 C s 131 -2.208742 5 C px
243 -2.176862 9 C px 214 2.069195 8 C px
218 2.028139 8 C px 157 -1.998490 6 C py
Vector 324 Occ=0.000000D+00 E= 3.437811D+00
MO Center= 9.7D-01, 6.6D-01, 2.5D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 5.109586 10 C s 273 2.890640 10 C py
127 -2.221803 5 C px 126 -1.960459 5 C s
217 1.796514 8 C s 128 1.737454 5 C py
419 1.597575 18 H s 101 -1.577610 4 O s
440 -1.580635 20 H s 161 -1.569136 6 C py
Vector 325 Occ=0.000000D+00 E= 3.451637D+00
MO Center= 3.7D-01, -7.8D-02, 1.1D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.709223 7 C s 126 6.164598 5 C s
213 -6.150769 8 C s 300 4.185833 11 C s
159 -3.640931 6 C s 217 3.492960 8 C s
409 -3.497275 17 H s 358 3.435517 13 O s
140 -2.824948 5 C dxx 271 -2.673124 10 C s
Vector 326 Occ=0.000000D+00 E= 3.465841D+00
MO Center= 6.5D-01, -5.3D-02, 1.1D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -3.009677 9 C s 10 2.938561 1 C s
127 2.278976 5 C px 126 2.208002 5 C s
156 -2.185888 6 C px 213 2.121506 8 C s
271 -1.946284 10 C s 272 1.905005 10 C px
97 1.794904 4 O s 40 1.709214 2 C px
Vector 327 Occ=0.000000D+00 E= 3.468330D+00
MO Center= 9.3D-01, 1.9D-01, 1.4D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.353610 7 C s 213 -2.421965 8 C s
68 2.382103 3 O s 409 -2.270086 17 H s
217 2.257891 8 C s 300 1.924568 11 C s
160 -1.887504 6 C px 156 -1.864052 6 C px
186 -1.825330 7 C py 358 1.721860 13 O s
Vector 328 Occ=0.000000D+00 E= 3.485457D+00
MO Center= -2.3D+00, 8.5D-01, -8.7D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.952347 1 C s 126 -4.630224 5 C s
11 3.566931 1 C px 39 -3.517536 2 C s
68 3.032137 3 O s 40 2.849814 2 C px
271 2.519047 10 C s 156 2.346011 6 C px
7 1.846598 1 C px 35 -1.813452 2 C s
Vector 329 Occ=0.000000D+00 E= 3.502521D+00
MO Center= 2.5D-01, 5.8D-01, 1.3D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.208576 5 C s 242 -4.674665 9 C s
213 4.069635 8 C s 68 -3.054254 3 O s
272 2.513325 10 C px 227 -2.239809 8 C dxx
419 -2.094389 18 H s 301 -2.069593 11 C px
315 -1.957294 11 C dxy 439 -1.954828 20 H s
Vector 330 Occ=0.000000D+00 E= 3.506539D+00
MO Center= 3.5D-01, 7.1D-01, 1.6D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.465792 1 C s 155 3.350270 6 C s
39 -2.909152 2 C s 14 2.124871 1 C s
271 -1.882940 10 C s 128 -1.812786 5 C py
11 1.796364 1 C px 126 -1.718772 5 C s
156 -1.577919 6 C px 40 1.401155 2 C px
Vector 331 Occ=0.000000D+00 E= 3.538199D+00
MO Center= -6.1D-01, 4.3D-01, -1.1D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
273 3.229732 10 C py 358 2.750617 13 O s
127 -2.425076 5 C px 217 -2.163630 8 C s
300 1.982721 11 C s 131 -1.945987 5 C px
155 -1.885290 6 C s 213 1.792435 8 C s
160 1.771528 6 C px 159 1.673664 6 C s
Vector 332 Occ=0.000000D+00 E= 3.548915D+00
MO Center= 1.8D-01, 1.1D-01, 1.1D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.648102 7 C s 242 7.863099 9 C s
155 -7.413171 6 C s 213 -6.564824 8 C s
271 -4.910348 10 C s 304 4.895807 11 C s
300 4.531923 11 C s 272 -3.856110 10 C px
214 3.304290 8 C px 188 -3.245898 7 C s
Vector 333 Occ=0.000000D+00 E= 3.565073D+00
MO Center= -3.6D-01, 7.3D-01, 1.2D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 3.831326 10 C px 126 3.513899 5 C s
217 2.946168 8 C s 300 2.958318 11 C s
127 -2.868262 5 C px 155 2.287919 6 C s
101 -2.248998 4 O s 128 -2.167014 5 C py
242 -2.094176 9 C s 188 1.749662 7 C s
Vector 334 Occ=0.000000D+00 E= 3.566970D+00
MO Center= 8.8D-01, 3.5D-01, 1.9D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.148648 4 O s 300 -4.074306 11 C s
127 3.687725 5 C px 273 -3.552604 10 C py
184 -3.459834 7 C s 14 3.280925 1 C s
272 -2.566966 10 C px 10 2.430401 1 C s
101 2.319221 4 O s 186 2.230199 7 C py
Vector 335 Occ=0.000000D+00 E= 3.586000D+00
MO Center= -3.7D-01, 4.8D-01, 2.3D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.875128 4 O s 68 -2.019743 3 O s
213 1.995659 8 C s 42 -1.654337 2 C pz
217 1.661021 8 C s 39 -1.617582 2 C s
273 1.541096 10 C py 379 -1.536987 14 H s
300 1.528661 11 C s 131 1.473226 5 C px
Vector 336 Occ=0.000000D+00 E= 3.591790D+00
MO Center= 1.0D+00, 7.1D-01, 2.2D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.671346 3 O s 97 -2.526218 4 O s
155 2.411463 6 C s 184 -2.293228 7 C s
242 -1.889873 9 C s 126 1.714418 5 C s
101 -1.647960 4 O s 272 1.606008 10 C px
301 -1.538944 11 C px 42 1.429010 2 C pz
Vector 337 Occ=0.000000D+00 E= 3.598512D+00
MO Center= -1.0D+00, 4.4D-01, 4.9D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 2.317362 8 C s 379 2.139594 14 H s
126 -1.815464 5 C s 9 -1.797078 1 C pz
271 -1.743509 10 C s 14 1.544765 1 C s
43 -1.453176 2 C s 244 -1.399924 9 C py
184 -1.383154 7 C s 273 1.377923 10 C py
Vector 338 Occ=0.000000D+00 E= 3.612141D+00
MO Center= -3.7D-01, 4.1D-01, 1.0D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 4.501041 11 C s 271 -3.618058 10 C s
273 2.796499 10 C py 126 -2.291772 5 C s
43 1.663371 2 C s 170 1.620881 6 C dxy
14 -1.570500 1 C s 302 1.573107 11 C py
450 1.508815 21 H s 128 -1.475891 5 C py
Vector 339 Occ=0.000000D+00 E= 3.619655D+00
MO Center= -6.5D-01, 1.5D-01, 3.6D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.966571 5 C s 300 -3.596315 11 C s
273 -3.168886 10 C py 184 2.484925 7 C s
379 -2.194342 14 H s 43 -2.177858 2 C s
409 -2.065325 17 H s 14 1.905892 1 C s
329 1.721984 12 O s 301 -1.691901 11 C px
Vector 340 Occ=0.000000D+00 E= 3.634129D+00
MO Center= -1.6D+00, 5.3D-01, -1.6D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -4.415369 5 C s 97 4.199758 4 O s
399 3.015669 16 H s 213 2.867954 8 C s
272 -2.765476 10 C px 184 -2.303032 7 C s
358 1.892894 13 O s 8 -1.756016 1 C py
9 1.695100 1 C pz 12 -1.684015 1 C py
Vector 341 Occ=0.000000D+00 E= 3.638461D+00
MO Center= 5.1D-01, 1.2D-01, 9.8D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 5.228390 9 C s 155 -4.747786 6 C s
300 -4.598241 11 C s 272 -3.734628 10 C px
273 -3.474858 10 C py 126 3.282021 5 C s
358 2.874778 13 O s 128 2.501904 5 C py
243 -2.328580 9 C px 302 -2.290573 11 C py
Vector 342 Occ=0.000000D+00 E= 3.649578D+00
MO Center= 4.6D-01, 4.0D-01, 1.2D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.540571 4 O s 126 3.457789 5 C s
358 -2.705132 13 O s 409 -2.469862 17 H s
151 2.424227 6 C s 155 -2.297297 6 C s
329 2.272619 12 O s 14 -2.228162 1 C s
419 1.993061 18 H s 172 1.939041 6 C dyy
Vector 343 Occ=0.000000D+00 E= 3.666856D+00
MO Center= -3.5D-01, 4.7D-01, 1.3D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 5.159961 8 C s 160 -3.569977 6 C px
126 3.307817 5 C s 213 3.155394 8 C s
170 -3.068629 6 C dxy 159 -3.026039 6 C s
188 3.037773 7 C s 184 -2.993306 7 C s
190 2.369146 7 C py 140 -2.357174 5 C dxx
Vector 344 Occ=0.000000D+00 E= 3.694802D+00
MO Center= 7.4D-01, 2.1D-01, 1.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 3.962186 10 C s 68 -2.638045 3 O s
155 -2.642207 6 C s 128 2.482701 5 C py
304 -2.003226 11 C s 217 -1.833405 8 C s
159 1.809163 6 C s 302 -1.641075 11 C py
244 1.593531 9 C py 188 1.572410 7 C s
Vector 345 Occ=0.000000D+00 E= 3.723955D+00
MO Center= 7.1D-01, -1.6D-01, 1.4D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -6.535176 7 C s 155 5.990144 6 C s
213 5.356958 8 C s 242 -4.046651 9 C s
273 3.852259 10 C py 126 -3.451099 5 C s
127 -3.349975 5 C px 217 3.121106 8 C s
271 3.037575 10 C s 244 -2.819151 9 C py
Vector 346 Occ=0.000000D+00 E= 3.728364D+00
MO Center= 7.3D-01, 5.2D-01, 2.2D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 10.718281 9 C s 126 10.541568 5 C s
184 10.356690 7 C s 213 -10.371466 8 C s
271 -9.198412 10 C s 155 -9.030721 6 C s
273 -6.780412 10 C py 127 5.022131 5 C px
186 -4.535494 7 C py 214 4.511449 8 C px
Vector 347 Occ=0.000000D+00 E= 3.766501D+00
MO Center= 7.3D-01, 1.0D-01, 1.6D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.744570 9 C s 271 -5.876568 10 C s
213 -3.643556 8 C s 272 -3.241613 10 C px
39 3.132148 2 C s 329 -2.725426 12 O s
300 2.626753 11 C s 199 2.543823 7 C dxy
358 2.350791 13 O s 409 -2.293475 17 H s
Vector 348 Occ=0.000000D+00 E= 3.777473D+00
MO Center= -2.4D-01, 6.5D-01, 3.5D-03, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.990541 2 C s 188 3.391797 7 C s
155 -2.923842 6 C s 217 2.504751 8 C s
160 -2.379809 6 C px 126 2.248827 5 C s
43 2.221454 2 C s 14 -2.166935 1 C s
157 2.138374 6 C py 127 2.063488 5 C px
Vector 349 Occ=0.000000D+00 E= 3.804561D+00
MO Center= 9.3D-01, 4.1D-01, 2.7D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.346436 4 O s 217 3.121714 8 C s
429 3.074274 19 H s 227 -2.943157 8 C dxx
242 2.837394 9 C s 439 -2.621842 20 H s
213 -2.470179 8 C s 300 -2.417206 11 C s
358 2.331941 13 O s 419 -2.313368 18 H s
Vector 350 Occ=0.000000D+00 E= 3.810298D+00
MO Center= -8.4D-01, 3.8D-01, 3.6D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.764331 6 C s 213 4.307382 8 C s
126 -4.157144 5 C s 97 3.184264 4 O s
242 -3.130886 9 C s 184 -2.869512 7 C s
14 -2.797186 1 C s 286 2.550339 10 C dxy
199 -2.498081 7 C dxy 304 2.498197 11 C s
Vector 351 Occ=0.000000D+00 E= 3.823355D+00
MO Center= -1.1D+00, 3.4D-02, -3.0D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 3.215733 8 C s 271 2.840808 10 C s
329 2.718600 12 O s 300 -2.528422 11 C s
97 -2.491049 4 O s 272 2.320543 10 C px
242 -2.235454 9 C s 155 2.203879 6 C s
14 2.156628 1 C s 302 2.025894 11 C py
Vector 352 Occ=0.000000D+00 E= 3.828806D+00
MO Center= 4.8D-01, 5.7D-01, 2.2D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 6.075552 5 C px 273 -5.299931 10 C py
271 -5.255222 10 C s 213 -4.942047 8 C s
242 4.266578 9 C s 184 3.976365 7 C s
300 -3.957552 11 C s 101 3.705502 4 O s
97 2.847437 4 O s 155 -2.797379 6 C s
Vector 353 Occ=0.000000D+00 E= 3.845897D+00
MO Center= -1.3D-01, 4.7D-01, 5.6D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 12.424984 9 C s 184 12.243957 7 C s
213 -12.051711 8 C s 271 -12.035782 10 C s
155 -11.101283 6 C s 126 9.172763 5 C s
214 5.696805 8 C px 244 5.139466 9 C py
217 -4.717904 8 C s 127 4.381854 5 C px
Vector 354 Occ=0.000000D+00 E= 3.856494D+00
MO Center= 5.8D-01, 1.7D-01, 1.8D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
429 -4.887185 19 H s 227 4.450918 8 C dxx
199 -4.208867 7 C dxy 122 3.923968 5 C s
257 3.835473 9 C dxy 143 3.559921 5 C dyy
419 3.498660 18 H s 39 -3.185189 2 C s
286 3.104211 10 C dxy 439 3.024241 20 H s
Vector 355 Occ=0.000000D+00 E= 3.913269D+00
MO Center= -2.1D+00, 6.6D-01, -1.7D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.548123 5 C s 271 -5.761427 10 C s
97 -4.257738 4 O s 272 3.673867 10 C px
184 2.996004 7 C s 213 -2.921460 8 C s
155 -2.769902 6 C s 128 -2.470080 5 C py
358 -2.337249 13 O s 188 2.209676 7 C s
Vector 356 Occ=0.000000D+00 E= 3.939995D+00
MO Center= 1.8D-01, -1.8D-01, 2.3D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 14.884251 10 C s 126 -13.448070 5 C s
155 8.619746 6 C s 213 8.617935 8 C s
184 -8.180427 7 C s 242 -7.738687 9 C s
273 6.699038 10 C py 127 -6.366086 5 C px
170 -4.463227 6 C dxy 199 -4.269906 7 C dxy
Vector 357 Occ=0.000000D+00 E= 3.947769D+00
MO Center= -3.7D-01, -4.0D-01, 2.5D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.992955 5 C s 155 -7.215216 6 C s
271 -6.917064 10 C s 184 5.150661 7 C s
257 -3.917071 9 C dxy 213 -3.684207 8 C s
242 2.989123 9 C s 227 -2.960082 8 C dxx
429 2.754047 19 H s 43 -2.636603 2 C s
Vector 358 Occ=0.000000D+00 E= 3.967382D+00
MO Center= 2.4D+00, 1.1D+00, 3.3D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 3.980639 10 C s 126 -3.297433 5 C s
155 2.279726 6 C s 242 -2.117669 9 C s
184 -1.844138 7 C s 213 1.821443 8 C s
257 1.290911 9 C dxy 214 -1.047471 8 C px
199 -1.040075 7 C dxy 157 -1.032064 6 C py
Vector 359 Occ=0.000000D+00 E= 3.978702D+00
MO Center= -2.2D+00, 3.5D-01, 1.0D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.288439 5 C s 271 -3.166253 10 C s
97 -2.244187 4 O s 242 1.978905 9 C s
14 1.911009 1 C s 243 -1.584529 9 C px
184 1.499105 7 C s 155 -1.458138 6 C s
213 -1.356962 8 C s 302 1.214907 11 C py
Vector 360 Occ=0.000000D+00 E= 4.004210D+00
MO Center= 2.1D+00, 1.0D+00, 3.5D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 1.507526 9 C s 271 -1.335339 10 C s
126 1.071496 5 C s 315 0.986488 11 C dxy
272 -0.932944 10 C px 155 -0.833142 6 C s
184 0.793585 7 C s 285 0.710263 10 C dxx
301 0.701164 11 C px 362 0.702349 13 O s
Vector 361 Occ=0.000000D+00 E= 4.007706D+00
MO Center= 6.6D-02, -1.2D+00, -4.0D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.349358 9 C s 272 -4.411105 10 C px
155 -3.247395 6 C s 213 -3.233829 8 C s
271 -3.012729 10 C s 184 2.973366 7 C s
301 2.610335 11 C px 243 -2.457912 9 C px
329 -2.346307 12 O s 128 2.284431 5 C py
Vector 362 Occ=0.000000D+00 E= 4.018123D+00
MO Center= 7.4D-01, 9.9D-01, 3.4D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 1.248001 9 C s 272 -1.177362 10 C px
43 0.969784 2 C s 273 0.953177 10 C py
128 0.933333 5 C py 243 -0.935094 9 C px
450 0.815853 21 H s 126 -0.802464 5 C s
11 -0.796942 1 C px 141 0.798634 5 C dxy
Vector 363 Occ=0.000000D+00 E= 4.030373D+00
MO Center= -1.6D+00, 7.1D-01, -1.5D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.734032 5 C s 271 -3.439691 10 C s
14 -2.969779 1 C s 273 -2.218183 10 C py
184 1.979519 7 C s 155 -1.811271 6 C s
128 -1.782813 5 C py 11 1.732351 1 C px
242 1.710086 9 C s 213 -1.694311 8 C s
Vector 364 Occ=0.000000D+00 E= 4.043896D+00
MO Center= 1.7D+00, 8.6D-01, 2.9D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.096151 1 C s 43 -1.491217 2 C s
217 1.415004 8 C s 242 -1.152000 9 C s
131 1.071166 5 C px 160 -1.049434 6 C px
184 -1.026840 7 C s 213 0.969894 8 C s
155 0.883988 6 C s 159 -0.830416 6 C s
Vector 365 Occ=0.000000D+00 E= 4.052585D+00
MO Center= 3.9D-01, 1.8D-01, 1.5D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 4.425914 11 C s 273 4.394571 10 C py
126 -3.968032 5 C s 14 -3.608420 1 C s
128 3.406879 5 C py 43 3.278289 2 C s
170 -3.260005 6 C dxy 141 3.222041 5 C dxy
127 -2.553804 5 C px 285 -2.561590 10 C dxx
Vector 366 Occ=0.000000D+00 E= 4.095835D+00
MO Center= 9.2D-01, 1.5D-01, 1.6D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 9.376754 10 C s 242 -6.991482 9 C s
126 -6.895342 5 C s 213 6.400769 8 C s
227 -5.542954 8 C dxx 429 5.337089 19 H s
257 -3.531074 9 C dxy 209 -3.310092 8 C s
439 -3.325431 20 H s 259 2.903948 9 C dyy
Vector 367 Occ=0.000000D+00 E= 4.118875D+00
MO Center= -8.2D-01, 9.1D-01, 2.9D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.274776 7 C s 271 -4.895660 10 C s
419 4.147802 18 H s 14 3.731618 1 C s
213 -3.605868 8 C s 242 3.442064 9 C s
201 -3.274718 7 C dyy 97 -3.211885 4 O s
199 -3.183115 7 C dxy 180 -3.164315 7 C s
Vector 368 Occ=0.000000D+00 E= 4.124864D+00
MO Center= -2.8D+00, 6.9D-01, -1.8D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.868660 5 C s 242 -2.151058 9 C s
272 2.126067 10 C px 419 -2.130622 18 H s
450 -2.127611 21 H s 199 2.078300 7 C dxy
128 -2.004062 5 C py 273 -1.965152 10 C py
184 -1.738535 7 C s 97 1.671737 4 O s
Vector 369 Occ=0.000000D+00 E= 4.138468D+00
MO Center= -1.5D+00, 7.8D-01, -1.5D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -9.238416 10 C s 126 8.775200 5 C s
184 7.030972 7 C s 155 -6.310269 6 C s
213 -6.159164 8 C s 242 4.949033 9 C s
14 -2.924617 1 C s 127 2.807841 5 C px
188 2.807549 7 C s 419 2.689449 18 H s
Vector 370 Occ=0.000000D+00 E= 4.150123D+00
MO Center= 1.4D+00, 3.9D-01, 2.3D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.835659 7 C s 126 4.999878 5 C s
213 -4.575063 8 C s 257 -4.059665 9 C dxy
439 -3.675484 20 H s 180 -3.238295 7 C s
141 3.209734 5 C dxy 419 3.130949 18 H s
286 -3.005169 10 C dxy 271 -2.954006 10 C s
Vector 371 Occ=0.000000D+00 E= 4.155323D+00
MO Center= -2.4D+00, 4.7D-01, 1.6D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.284743 4 O s 242 -3.714124 9 C s
184 -3.157646 7 C s 419 -2.399521 18 H s
155 2.377238 6 C s 199 2.328408 7 C dxy
271 2.292613 10 C s 213 2.156614 8 C s
170 2.025135 6 C dxy 201 1.969509 7 C dyy
Vector 372 Occ=0.000000D+00 E= 4.172299D+00
MO Center= 1.7D+00, 8.0D-01, 3.3D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -5.290209 9 C s 409 -5.017353 17 H s
213 4.922508 8 C s 155 -4.467837 6 C s
439 -4.178407 20 H s 170 -3.340573 6 C dxy
259 3.276367 9 C dyy 209 -3.107976 8 C s
127 2.975219 5 C px 172 2.910276 6 C dyy
Vector 373 Occ=0.000000D+00 E= 4.195229D+00
MO Center= 5.8D-01, 3.0D-01, 2.8D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 9.219558 6 C s 184 -7.927319 7 C s
213 6.855106 8 C s 242 -4.413104 9 C s
300 4.107452 11 C s 288 3.577040 10 C dyy
286 3.157681 10 C dxy 214 -2.938857 8 C px
126 -2.906877 5 C s 128 -2.806014 5 C py
Vector 374 Occ=0.000000D+00 E= 4.230185D+00
MO Center= 8.9D-01, 6.5D-01, 3.2D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 10.289180 6 C s 242 -9.506057 9 C s
184 -9.014371 7 C s 213 8.615854 8 C s
126 -6.556539 5 C s 151 -4.838113 6 C s
271 4.578484 10 C s 238 4.460775 9 C s
180 4.181704 7 C s 169 -3.709773 6 C dxx
Vector 375 Occ=0.000000D+00 E= 4.260410D+00
MO Center= 7.3D-02, -2.3D-01, 2.2D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 4.640266 8 C s 184 -3.944883 7 C s
217 -3.459218 8 C s 170 -3.396113 6 C dxy
199 -3.233984 7 C dxy 68 -2.965682 3 O s
159 2.784250 6 C s 271 -2.628789 10 C s
450 2.371996 21 H s 230 -2.188196 8 C dyy
Vector 376 Occ=0.000000D+00 E= 4.269921D+00
MO Center= 1.7D+00, 9.4D-01, 3.3D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.217315 5 C s 244 2.978950 9 C py
213 -2.899775 8 C s 184 -2.474928 7 C s
257 -2.429273 9 C dxy 215 2.202900 8 C py
273 -2.158714 10 C py 156 2.032296 6 C px
155 -2.010711 6 C s 170 -1.938646 6 C dxy
Vector 377 Occ=0.000000D+00 E= 4.274555D+00
MO Center= -1.9D+00, 4.4D-02, 2.4D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 2.858778 10 C s 242 -2.426287 9 C s
39 2.019085 2 C s 409 1.952813 17 H s
10 -1.744901 1 C s 302 1.720342 11 C py
68 -1.701037 3 O s 272 1.707861 10 C px
329 1.669361 12 O s 217 -1.571048 8 C s
Vector 378 Occ=0.000000D+00 E= 4.302112D+00
MO Center= 1.3D+00, 3.6D-01, 2.7D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 4.288327 10 C s 156 3.993763 6 C px
126 -3.677424 5 C s 185 3.544293 7 C px
155 3.291740 6 C s 217 2.854660 8 C s
128 2.704290 5 C py 184 -2.695318 7 C s
122 2.631360 5 C s 329 -2.528168 12 O s
Vector 379 Occ=0.000000D+00 E= 4.339947D+00
MO Center= 1.5D+00, 6.2D-01, 3.0D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 4.872158 8 C py 126 4.254609 5 C s
185 -3.992588 7 C px 300 -3.953346 11 C s
140 3.905891 5 C dxx 243 3.920971 9 C px
159 3.654147 6 C s 288 -3.628725 10 C dyy
217 -3.475461 8 C s 304 -3.483529 11 C s
Vector 380 Occ=0.000000D+00 E= 4.404613D+00
MO Center= 7.0D-01, 7.1D-02, 3.4D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 5.813215 5 C py 156 5.046374 6 C px
215 -4.885384 8 C py 185 4.751584 7 C px
213 4.560699 8 C s 242 -4.125108 9 C s
272 -3.998418 10 C px 244 -3.952818 9 C py
273 3.827018 10 C py 243 -3.493056 9 C px
Vector 381 Occ=0.000000D+00 E= 4.411270D+00
MO Center= -3.2D-01, -5.3D-01, 3.5D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 4.577269 10 C px 128 -3.490783 5 C py
185 -3.261486 7 C px 243 3.135873 9 C px
215 3.063008 8 C py 156 -2.954539 6 C px
409 -2.458413 17 H s 180 -2.197090 7 C s
140 -2.019579 5 C dxx 419 2.013672 18 H s
Vector 382 Occ=0.000000D+00 E= 4.444835D+00
MO Center= 1.4D+00, 3.9D-01, 3.0D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.164593 5 C s 217 -5.996619 8 C s
128 -5.933762 5 C py 429 -5.962710 19 H s
272 5.553766 10 C px 227 5.406295 8 C dxx
439 4.466130 20 H s 159 4.387793 6 C s
257 3.782767 9 C dxy 243 3.419355 9 C px
Vector 383 Occ=0.000000D+00 E= 4.576830D+00
MO Center= 1.2D+00, -3.0D-01, 1.6D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
439 4.951050 20 H s 170 4.791510 6 C dxy
199 3.933350 7 C dxy 300 3.548534 11 C s
184 3.201674 7 C s 259 -2.994730 9 C dyy
419 -2.949976 18 H s 217 -2.640332 8 C s
409 2.651386 17 H s 242 -2.322806 9 C s
Vector 384 Occ=0.000000D+00 E= 4.628834D+00
MO Center= 1.4D+00, 4.9D-01, 3.0D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.819939 5 C s 271 -10.038960 10 C s
242 8.371274 9 C s 213 -7.656976 8 C s
143 -7.500613 5 C dyy 286 -7.185786 10 C dxy
155 -6.942444 6 C s 151 6.596410 6 C s
209 6.332881 8 C s 122 -6.112102 5 C s
Vector 385 Occ=0.000000D+00 E= 4.689934D+00
MO Center= -3.0D+00, 7.6D-01, -1.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.565032 1 C s 43 -4.719119 2 C s
39 2.060211 2 C s 6 1.866077 1 C s
44 1.717711 2 C px 36 1.623652 2 C px
10 -1.578830 1 C s 7 1.543796 1 C px
24 1.461285 1 C dxx 53 -1.433256 2 C dxx
Vector 386 Occ=0.000000D+00 E= 4.729778D+00
MO Center= 2.3D+00, 8.2D-01, 3.1D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -4.503509 10 C s 184 4.360652 7 C s
242 3.880827 9 C s 155 -2.904839 6 C s
286 -2.886754 10 C dxy 217 2.606461 8 C s
131 2.513358 5 C px 126 2.497892 5 C s
429 -2.426380 19 H s 300 -2.067891 11 C s
Vector 387 Occ=0.000000D+00 E= 4.788000D+00
MO Center= 1.2D+00, 7.2D-01, 3.6D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.444702 6 C s 242 -3.557067 9 C s
170 -3.216520 6 C dxy 409 -3.095649 17 H s
257 2.605312 9 C dxy 272 2.029542 10 C px
127 -1.948682 5 C px 439 1.950724 20 H s
126 1.763605 5 C s 160 -1.739318 6 C px
Vector 388 Occ=0.000000D+00 E= 4.997041D+00
MO Center= 1.4D+00, 1.6D-01, 2.4D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.218794 5 C s 101 -1.917652 4 O s
271 1.902386 10 C s 14 -1.874333 1 C s
122 -1.728390 5 C s 304 1.721340 11 C s
300 1.698770 11 C s 429 1.664179 19 H s
239 -1.650077 9 C px 277 1.644831 10 C py
Vector 389 Occ=0.000000D+00 E= 5.045824D+00
MO Center= -3.2D+00, 4.9D-01, -1.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 1.153946 5 C py 272 -0.962057 10 C px
8 -0.955130 1 C py 271 0.949624 10 C s
9 -0.862653 1 C pz 393 -0.857440 15 H py
389 -0.836889 15 H s 384 -0.751773 14 H pz
155 -0.731531 6 C s 390 0.683268 15 H s
Vector 390 Occ=0.000000D+00 E= 5.079104D+00
MO Center= -9.0D-01, -2.1D+00, 1.1D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
357 1.429477 13 O pz 353 -1.148388 13 O pz
361 -1.055899 13 O pz 217 1.012176 8 C s
126 -0.805417 5 C s 14 -0.721467 1 C s
188 0.723260 7 C s 304 -0.652549 11 C s
365 0.640364 13 O pz 273 0.596160 10 C py
Vector 391 Occ=0.000000D+00 E= 5.107636D+00
MO Center= -3.7D-01, 5.4D-01, -1.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.750424 2 C s 14 -1.567177 1 C s
286 -1.270634 10 C dxy 124 1.055259 5 C py
126 1.050627 5 C s 182 1.023563 7 C py
184 0.973434 7 C s 180 -0.914694 7 C s
228 -0.893279 8 C dxy 268 -0.888620 10 C px
Vector 392 Occ=0.000000D+00 E= 5.117615D+00
MO Center= -1.1D+00, 9.9D-01, -3.5D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.934447 1 C s 43 -1.942836 2 C s
126 -1.475103 5 C s 188 -1.282502 7 C s
131 -1.263012 5 C px 160 1.055161 6 C px
124 0.996606 5 C py 44 0.980334 2 C px
39 0.967966 2 C s 153 0.863849 6 C py
Vector 393 Occ=0.000000D+00 E= 5.121528D+00
MO Center= 2.5D-01, -1.6D+00, -3.3D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 1.510575 8 C s 126 1.500236 5 C s
304 -1.422667 11 C s 188 1.351281 7 C s
248 -1.253297 9 C py 14 1.239843 1 C s
160 -1.204371 6 C px 328 -1.196069 12 O pz
131 1.151523 5 C px 324 0.961428 12 O pz
Vector 394 Occ=0.000000D+00 E= 5.132336D+00
MO Center= 1.8D+00, 3.6D-01, 1.9D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 1.915116 6 C px 300 1.606098 11 C s
217 -1.592949 8 C s 248 1.599306 9 C py
188 -1.568749 7 C s 151 -1.476381 6 C s
155 1.399197 6 C s 180 1.357143 7 C s
304 1.350922 11 C s 126 -1.341274 5 C s
Vector 395 Occ=0.000000D+00 E= 5.143495D+00
MO Center= -1.0D+00, 1.2D+00, -5.7D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.040925 4 O s 127 0.994377 5 C px
209 -0.910203 8 C s 156 -0.900478 6 C px
155 -0.890589 6 C s 184 0.888893 7 C s
66 0.873599 3 O py 67 0.873951 3 O pz
101 0.856547 4 O s 141 -0.828826 5 C dxy
Vector 396 Occ=0.000000D+00 E= 5.242224D+00
MO Center= 1.3D+00, 7.9D-01, 3.6D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 4.662054 8 C dxx 201 -3.984242 7 C dyy
257 3.682000 9 C dxy 429 -3.524513 19 H s
419 3.469009 18 H s 273 3.247095 10 C py
180 -2.794915 7 C s 209 2.770109 8 C s
170 -2.666911 6 C dxy 128 2.477512 5 C py
Vector 397 Occ=0.000000D+00 E= 5.256251D+00
MO Center= 6.1D-01, 6.3D-01, 3.4D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 3.981677 5 C py 272 -3.881621 10 C px
199 3.391020 7 C dxy 155 -3.165207 6 C s
227 -3.170841 8 C dxx 170 2.637379 6 C dxy
429 2.623652 19 H s 101 2.492438 4 O s
259 2.304655 9 C dyy 188 2.261271 7 C s
Vector 398 Occ=0.000000D+00 E= 5.339762D+00
MO Center= -4.0D-01, 8.3D-01, -4.4D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.421393 1 C s 217 3.085453 8 C s
43 -2.755628 2 C s 101 2.753959 4 O s
40 -2.371989 2 C px 159 -2.266738 6 C s
44 1.962364 2 C px 39 -1.933621 2 C s
141 1.818043 5 C dxy 228 1.669616 8 C dxy
Vector 399 Occ=0.000000D+00 E= 5.370708D+00
MO Center= -2.2D-01, 5.0D-01, -2.9D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 -3.413395 5 C py 14 3.386556 1 C s
43 -2.792639 2 C s 272 2.743491 10 C px
155 2.167129 6 C s 44 1.865463 2 C px
141 -1.770878 5 C dxy 157 -1.717975 6 C py
271 -1.707881 10 C s 228 -1.679096 8 C dxy
Vector 400 Occ=0.000000D+00 E= 5.431861D+00
MO Center= 8.3D-01, -1.7D+00, -1.8D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 3.614392 10 C dxy 273 -2.838111 10 C py
141 -2.685836 5 C dxy 124 -2.143224 5 C py
302 -1.883526 11 C py 358 -1.782872 13 O s
288 -1.670492 10 C dyy 127 1.552705 5 C px
301 -1.535514 11 C px 128 -1.476715 5 C py
Vector 401 Occ=0.000000D+00 E= 5.641339D+00
MO Center= -1.3D+00, 5.2D-01, 1.7D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
273 3.404972 10 C py 271 3.046368 10 C s
217 2.567677 8 C s 140 -2.492972 5 C dxx
127 -2.390277 5 C px 170 -2.373623 6 C dxy
300 2.281029 11 C s 128 2.254734 5 C py
39 2.221215 2 C s 43 -1.936680 2 C s
Vector 402 Occ=0.000000D+00 E= 5.774722D+00
MO Center= -6.5D-01, -2.0D+00, 1.3D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 3.567313 10 C s 126 -2.992933 5 C s
272 -2.352800 10 C px 285 -2.292512 10 C dxx
300 -1.903001 11 C s 362 1.845884 13 O s
329 -1.740771 12 O s 128 1.723817 5 C py
302 -1.666319 11 C py 143 1.638638 5 C dyy
Vector 403 Occ=0.000000D+00 E= 5.953703D+00
MO Center= -9.8D-01, 3.9D-01, 2.7D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.670479 6 C s 271 4.481805 10 C s
127 -4.182236 5 C px 242 -3.764912 9 C s
184 -3.068393 7 C s 126 -2.932080 5 C s
272 2.872733 10 C px 273 2.377045 10 C py
170 -2.240771 6 C dxy 213 2.061482 8 C s
Vector 404 Occ=0.000000D+00 E= 6.133511D+00
MO Center= -3.0D-01, -2.1D+00, 1.6D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 3.464645 10 C dxy 155 2.617662 6 C s
242 -2.033386 9 C s 257 1.939109 9 C dxy
143 1.877184 5 C dyy 298 -1.742795 11 C py
128 -1.647466 5 C py 126 -1.580144 5 C s
184 -1.575893 7 C s 272 1.503402 10 C px
Vector 405 Occ=0.000000D+00 E= 6.327758D+00
MO Center= -1.6D+00, 1.5D+00, -8.5D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 2.324627 2 C s 155 -2.320406 6 C s
39 -1.983194 2 C s 38 -1.955259 2 C pz
37 1.887018 2 C py 67 -1.560697 3 O pz
66 1.548183 3 O py 126 1.478071 5 C s
184 1.417240 7 C s 57 -1.395314 2 C dyz
Vector 406 Occ=0.000000D+00 E= 6.470124D+00
MO Center= 4.7D-01, -2.6D+00, -2.4D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 2.712121 9 C s 315 2.492874 11 C dxy
297 -2.187381 11 C px 285 1.924530 10 C dxx
298 1.847807 11 C py 317 -1.829779 11 C dyy
238 -1.604814 9 C s 296 -1.604258 11 C s
327 1.575371 12 O py 213 -1.487043 8 C s
Vector 407 Occ=0.000000D+00 E= 6.823516D+00
MO Center= 6.2D-01, -2.7D+00, -3.6D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 -1.282673 12 O dxz 126 1.243356 5 C s
341 -1.008987 12 O dyz 368 -0.779571 13 O dxz
272 0.721457 10 C px 273 -0.702652 10 C py
345 0.641561 12 O dxz 155 -0.552971 6 C s
347 0.512832 12 O dyz 301 -0.434201 11 C px
Vector 408 Occ=0.000000D+00 E= 6.836939D+00
MO Center= -1.5D+00, 1.6D+00, -1.0D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 -1.338251 6 C px 77 1.303678 3 O dxy
78 1.137137 3 O dxz 97 1.055016 4 O s
128 -0.950538 5 C py 184 0.796482 7 C s
83 -0.693175 3 O dxy 185 -0.661579 7 C px
143 -0.638092 5 C dyy 84 -0.609095 3 O dxz
Vector 409 Occ=0.000000D+00 E= 6.901673D+00
MO Center= -1.5D+00, 1.7D+00, -1.1D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 1.413024 5 C px 101 1.284847 4 O s
97 1.186079 4 O s 155 -1.089219 6 C s
273 -1.046264 10 C py 39 -1.003788 2 C s
80 0.916094 3 O dyz 184 0.896895 7 C s
271 -0.898425 10 C s 76 -0.834443 3 O dxx
Vector 410 Occ=0.000000D+00 E= 6.914909D+00
MO Center= -5.5D-01, -2.3D+00, 8.5D-03, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
370 1.537676 13 O dyz 217 1.260177 8 C s
272 -1.207208 10 C px 97 1.151753 4 O s
128 1.126247 5 C py 155 -1.127052 6 C s
242 0.962165 9 C s 376 -0.938772 13 O dyz
160 -0.757857 6 C px 159 -0.675787 6 C s
Vector 411 Occ=0.000000D+00 E= 6.947984D+00
MO Center= 8.8D-01, -2.7D+00, -4.6D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.528669 5 C s 301 -1.286147 11 C px
273 -1.243495 10 C py 358 -1.208926 13 O s
338 1.101857 12 O dxy 315 1.060644 11 C dxy
127 1.011384 5 C px 329 0.996539 12 O s
362 -0.946143 13 O s 271 -0.838715 10 C s
Vector 412 Occ=0.000000D+00 E= 7.018958D+00
MO Center= -1.3D+00, 6.2D-01, -4.6D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 1.783808 5 C py 155 -1.484975 6 C s
272 -1.391495 10 C px 271 1.325083 10 C s
141 -1.013716 5 C dxy 242 0.930342 9 C s
170 -0.835689 6 C dxy 107 0.810625 4 O dxz
273 0.775720 10 C py 79 0.651730 3 O dyy
Vector 413 Occ=0.000000D+00 E= 7.027148D+00
MO Center= -6.6D-01, -1.7D+00, -1.1D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 1.349465 13 O dxz 155 1.113272 6 C s
374 -0.960121 13 O dxz 170 0.829225 6 C dxy
271 -0.803400 10 C s 128 -0.759370 5 C py
43 0.655121 2 C s 286 -0.615069 10 C dxy
339 -0.609626 12 O dxz 316 -0.551266 11 C dxz
Vector 414 Occ=0.000000D+00 E= 7.070997D+00
MO Center= -1.2D+00, 4.9D-01, 6.9D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.793533 4 O s 217 1.491420 8 C s
109 1.318441 4 O dyz 155 -1.305312 6 C s
122 -1.145319 5 C s 126 1.118573 5 C s
115 -0.997194 4 O dyz 140 -1.000227 5 C dxx
160 -0.856490 6 C px 159 -0.851223 6 C s
Vector 415 Occ=0.000000D+00 E= 7.122417D+00
MO Center= -4.4D-02, -1.6D+00, -2.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 1.059728 11 C dxy 341 -0.880186 12 O dyz
126 0.855670 5 C s 286 0.776150 10 C dxy
347 0.706796 12 O dyz 339 0.669628 12 O dxz
170 -0.638846 6 C dxy 43 -0.607733 2 C s
128 -0.561655 5 C py 345 -0.538903 12 O dxz
Vector 416 Occ=0.000000D+00 E= 7.132165D+00
MO Center= -5.9D-01, -6.5D-01, -2.5D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 1.213762 10 C dxy 170 -1.054699 6 C dxy
257 0.864204 9 C dxy 341 0.813189 12 O dyz
143 0.760568 5 C dyy 199 -0.686959 7 C dxy
107 0.655477 4 O dxz 409 -0.634004 17 H s
347 -0.609674 12 O dyz 140 -0.582434 5 C dxx
Vector 417 Occ=0.000000D+00 E= 7.197602D+00
MO Center= -1.1D+00, 6.2D-02, 1.2D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 -1.253634 5 C dxy 286 -1.232530 10 C dxy
107 1.144872 4 O dxz 106 1.009291 4 O dxy
113 -0.986045 4 O dxz 257 -0.944353 9 C dxy
97 -0.930084 4 O s 112 -0.893604 4 O dxy
315 -0.820776 11 C dxy 155 -0.799848 6 C s
Vector 418 Occ=0.000000D+00 E= 7.281114D+00
MO Center= -4.1D-01, -2.0D+00, -1.0D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 4.616565 13 O s 329 -3.029849 12 O s
301 3.002016 11 C px 272 -2.156482 10 C px
126 -2.120407 5 C s 333 -1.560332 12 O s
68 1.531432 3 O s 302 -1.487049 11 C py
362 1.417498 13 O s 242 1.397640 9 C s
Vector 419 Occ=0.000000D+00 E= 7.295919D+00
MO Center= -1.4D+00, 1.0D+00, -7.7D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.437538 3 O s 39 2.018761 2 C s
42 1.958590 2 C pz 101 -1.927859 4 O s
41 -1.871245 2 C py 56 -1.455487 2 C dyy
58 -1.353394 2 C dzz 300 1.306561 11 C s
69 -1.238710 3 O px 71 1.197817 3 O pz
Vector 420 Occ=0.000000D+00 E= 7.330522D+00
MO Center= 1.4D-01, -1.6D+00, -4.8D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.619106 3 O s 329 2.362434 12 O s
317 -2.190872 11 C dyy 286 1.967525 10 C dxy
97 1.779330 4 O s 242 1.640488 9 C s
271 -1.403360 10 C s 155 -1.306993 6 C s
330 -1.278096 12 O px 257 1.232238 9 C dxy
Vector 421 Occ=0.000000D+00 E= 7.367410D+00
MO Center= -7.4D-01, -8.2D-02, -5.7D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.042366 3 O s 97 2.760671 4 O s
53 -1.929997 2 C dxx 10 -1.686175 1 C s
358 1.630204 13 O s 39 1.316558 2 C s
35 -1.307018 2 C s 86 -1.151918 3 O dyz
71 1.132786 3 O pz 70 -1.111095 3 O py
Vector 422 Occ=0.000000D+00 E= 7.391554D+00
MO Center= -8.9D-02, -2.0D+00, -2.2D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 4.421493 13 O s 329 3.873848 12 O s
314 -2.557743 11 C dxx 126 2.415309 5 C s
68 -2.019825 3 O s 242 2.004152 9 C s
296 -1.921876 11 C s 317 -1.775017 11 C dyy
331 1.734702 12 O py 273 -1.687437 10 C py
Vector 423 Occ=0.000000D+00 E= 7.468858D+00
MO Center= -1.0D+00, -5.6D-01, 1.6D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.073167 5 C s 14 -2.004292 1 C s
97 1.934582 4 O s 271 -1.873164 10 C s
155 -1.721932 6 C s 329 1.702193 12 O s
43 1.642726 2 C s 213 -1.569865 8 C s
304 1.524536 11 C s 314 -1.364292 11 C dxx
Vector 424 Occ=0.000000D+00 E= 7.494892D+00
MO Center= -9.4D-01, -9.2D-01, 1.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 2.117298 12 O s 217 2.016298 8 C s
300 1.813563 11 C s 159 -1.788736 6 C s
141 1.770657 5 C dxy 43 -1.741689 2 C s
14 1.604577 1 C s 126 1.592291 5 C s
314 -1.438528 11 C dxx 304 1.417787 11 C s
Vector 425 Occ=0.000000D+00 E= 7.581833D+00
MO Center= -1.0D+00, -5.8D-01, 2.6D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.959720 4 O s 155 -2.550740 6 C s
127 2.471405 5 C px 98 2.329374 4 O px
122 -1.986405 5 C s 242 1.594957 9 C s
271 -1.557846 10 C s 272 -1.430385 10 C px
140 -1.291921 5 C dxx 143 -1.254907 5 C dyy
Vector 426 Occ=0.000000D+00 E= 7.652320D+00
MO Center= -9.0D-01, -1.2D+00, 2.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
273 -2.389029 10 C py 97 2.247144 4 O s
127 2.069541 5 C px 358 2.017177 13 O s
449 -1.878654 21 H s 98 1.868996 4 O px
126 1.747654 5 C s 140 -1.717286 5 C dxx
122 -1.593090 5 C s 373 -1.435416 13 O dxy
Vector 427 Occ=0.000000D+00 E= 8.613483D+00
MO Center= 1.8D+00, 7.1D-01, 3.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 3.548160 8 C s 126 3.452963 5 C s
180 3.327010 7 C s 238 3.066043 9 C s
151 3.039598 6 C s 14 2.793534 1 C s
184 2.592598 7 C s 43 -2.477305 2 C s
267 2.475244 10 C s 242 2.092996 9 C s
Vector 428 Occ=0.000000D+00 E= 8.742749D+00
MO Center= 1.5D+00, 4.5D-01, 2.9D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 -3.755735 9 C s 151 3.698922 6 C s
267 -3.584495 10 C s 180 3.034059 7 C s
271 -2.689185 10 C s 184 2.626895 7 C s
155 2.461783 6 C s 242 -2.265095 9 C s
284 1.683505 10 C dzz 255 1.657105 9 C dzz
Vector 429 Occ=0.000000D+00 E= 8.752130D+00
MO Center= 1.2D+00, 5.1D-01, 3.1D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.104507 5 C s 122 3.653262 5 C s
209 -3.525189 8 C s 213 -3.089988 8 C s
267 2.988626 10 C s 151 2.458025 6 C s
140 -2.433143 5 C dxx 134 -2.036904 5 C dxx
139 -2.044395 5 C dzz 137 -2.007870 5 C dyy
Vector 430 Occ=0.000000D+00 E= 8.823831D+00
MO Center= -3.1D+00, 8.5D-01, -2.1D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.126121 1 C s 6 5.980213 1 C s
39 4.125984 2 C s 14 3.514496 1 C s
43 -3.331428 2 C s 18 -2.829047 1 C dxx
21 -2.827290 1 C dyy 23 -2.825594 1 C dzz
35 2.689599 2 C s 27 -2.189511 1 C dyy
Vector 431 Occ=0.000000D+00 E= 8.898277D+00
MO Center= -1.4D+00, 1.3D-01, -2.9D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.136971 2 C s 10 -4.824813 1 C s
35 4.001418 2 C s 300 -3.980094 11 C s
296 -3.140081 11 C s 50 -2.305719 2 C dyy
52 -2.308484 2 C dzz 56 -2.301190 2 C dyy
58 -2.307615 2 C dzz 47 -2.250474 2 C dxx
Vector 432 Occ=0.000000D+00 E= 8.905545D+00
MO Center= -3.9D-01, -9.8D-01, -1.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 6.793601 11 C s 39 5.509775 2 C s
296 4.567730 11 C s 10 -3.327940 1 C s
304 2.679677 11 C s 35 2.518135 2 C s
308 -2.477085 11 C dxx 311 -2.479764 11 C dyy
313 -2.468955 11 C dzz 314 -2.460168 11 C dxx
Vector 433 Occ=0.000000D+00 E= 8.977196D+00
MO Center= 1.5D+00, 6.9D-01, 3.4D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.816983 7 C s 271 5.361057 10 C s
155 -4.572434 6 C s 242 -4.180181 9 C s
188 -3.527049 7 C s 304 3.465387 11 C s
180 3.340239 7 C s 151 -2.709677 6 C s
267 2.679621 10 C s 300 -2.614591 11 C s
Vector 434 Occ=0.000000D+00 E= 8.994679D+00
MO Center= 1.6D+00, 4.9D-01, 2.9D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.124115 5 C s 213 5.626468 8 C s
155 -4.428178 6 C s 217 -4.340198 8 C s
159 3.657190 6 C s 242 -3.367255 9 C s
209 3.267806 8 C s 271 -2.662188 10 C s
122 2.526790 5 C s 140 -2.362917 5 C dxx
Vector 435 Occ=0.000000D+00 E= 9.105391D+00
MO Center= 1.5D+00, 3.7D-01, 2.8D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.135537 5 C s 271 -8.148153 10 C s
242 7.002173 9 C s 155 -6.588486 6 C s
213 -6.262511 8 C s 184 6.009669 7 C s
300 2.928947 11 C s 238 2.346355 9 C s
209 -2.154155 8 C s 217 2.091968 8 C s
Vector 436 Occ=0.000000D+00 E= 1.773410D+01
MO Center= -1.2D-01, -2.4D+00, -1.6D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
354 5.822700 13 O s 325 4.993862 12 O s
358 4.320800 13 O s 329 3.926656 12 O s
217 2.912583 8 C s 366 -2.472438 13 O dxx
369 -2.474882 13 O dyy 371 -2.484170 13 O dzz
337 -2.112879 12 O dxx 340 -2.117846 12 O dyy
Vector 437 Occ=0.000000D+00 E= 1.785574D+01
MO Center= -1.5D+00, 1.6D+00, -1.0D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 7.185379 3 O s 68 6.777934 3 O s
76 -3.143177 3 O dxx 79 -3.148114 3 O dyy
81 -3.148449 3 O dzz 217 -2.734525 8 C s
82 -2.694196 3 O dxx 85 -2.647866 3 O dyy
87 -2.645031 3 O dzz 72 -2.423593 3 O s
Vector 438 Occ=0.000000D+00 E= 1.798321D+01
MO Center= 9.6D-02, -2.3D+00, -2.0D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 6.091400 12 O s 325 5.405078 12 O s
358 -4.889136 13 O s 354 -4.359514 13 O s
126 2.878750 5 C s 337 -2.416815 12 O dxx
340 -2.425201 12 O dyy 342 -2.421689 12 O dzz
97 2.403849 4 O s 93 2.217679 4 O s
Vector 439 Occ=0.000000D+00 E= 1.801775D+01
MO Center= -1.1D+00, 6.4D-02, 3.2D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.550151 4 O s 93 6.741782 4 O s
108 -3.080272 4 O dyy 105 -3.057623 4 O dxx
110 -3.071735 4 O dzz 111 -2.885025 4 O dxx
116 -2.794743 4 O dzz 114 -2.779287 4 O dyy
127 2.374630 5 C px 68 -2.341364 3 O s
Vector 440 Occ=0.000000D+00 E= 3.482793D+01
MO Center= 1.8D+00, 6.3D-01, 3.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.069024 5 C s 242 3.275005 9 C s
14 3.237206 1 C s 209 3.228562 8 C s
184 3.163347 7 C s 151 2.861956 6 C s
238 2.711575 9 C s 180 2.692199 7 C s
43 -2.546556 2 C s 205 -2.154992 8 C s
Vector 441 Occ=0.000000D+00 E= 3.535135D+01
MO Center= -3.1D+00, 8.1D-01, -1.6D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.638421 1 C s 6 5.630726 1 C s
14 4.424232 1 C s 43 -4.206176 2 C s
2 -4.152193 1 C s 39 3.957615 2 C s
18 -2.541753 1 C dxx 21 -2.530497 1 C dyy
23 -2.528972 1 C dzz 24 -2.485224 1 C dxx
Vector 442 Occ=0.000000D+00 E= 3.582752D+01
MO Center= 1.5D+00, 8.4D-02, 2.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 7.049106 11 C s 184 -5.761422 7 C s
242 4.301755 9 C s 271 -4.255568 10 C s
180 -3.978854 7 C s 176 3.104866 7 C s
296 2.830822 11 C s 292 -2.718297 11 C s
43 2.692661 2 C s 14 -2.544706 1 C s
Vector 443 Occ=0.000000D+00 E= 3.588770D+01
MO Center= -2.0D+00, 1.0D+00, -3.1D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.620519 2 C s 10 -5.918661 1 C s
35 4.237299 2 C s 31 -4.176194 2 C s
53 -3.371729 2 C dxx 56 -3.308327 2 C dyy
58 -3.246095 2 C dzz 50 -2.566706 2 C dyy
52 -2.570456 2 C dzz 47 -2.533084 2 C dxx
Vector 444 Occ=0.000000D+00 E= 3.596679D+01
MO Center= 1.7D+00, 9.7D-01, 3.8D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.154103 6 C s 213 -5.357559 8 C s
217 4.758171 8 C s 242 4.534753 9 C s
151 3.608085 6 C s 209 -3.249486 8 C s
147 -3.134201 6 C s 160 -2.794748 6 C px
172 -2.724171 6 C dyy 205 2.676281 8 C s
Vector 445 Occ=0.000000D+00 E= 3.614783D+01
MO Center= 1.3D+00, -4.7D-01, 1.1D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.761071 8 C s 304 -5.351826 11 C s
188 4.834312 7 C s 184 -4.100762 7 C s
267 -3.980857 10 C s 271 -3.922133 10 C s
300 -3.676623 11 C s 296 -3.531946 11 C s
209 3.170601 8 C s 159 3.028712 6 C s
Vector 446 Occ=0.000000D+00 E= 3.630645D+01
MO Center= 1.2D+00, -4.9D-01, 1.2D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 5.014140 10 C s 300 -4.681790 11 C s
238 4.512868 9 C s 126 -4.149639 5 C s
151 -3.412564 6 C s 234 -2.795065 9 C s
285 -2.382129 10 C dxx 127 -2.297096 5 C px
292 2.297622 11 C s 217 2.257450 8 C s
Vector 447 Occ=0.000000D+00 E= 3.639555D+01
MO Center= 7.2D-01, 2.6D-01, 2.6D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.892232 5 C s 122 3.715889 5 C s
242 -3.268670 9 C s 267 3.184305 10 C s
118 -3.090352 5 C s 180 -3.100597 7 C s
140 -3.002049 5 C dxx 217 -2.798094 8 C s
184 -2.603289 7 C s 300 -2.581069 11 C s
Vector 448 Occ=0.000000D+00 E= 3.686528D+01
MO Center= 9.4D-01, 4.0D-01, 3.0D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.996840 5 C s 271 -5.746421 10 C s
155 -4.442356 6 C s 122 4.085197 5 C s
242 3.936562 9 C s 300 3.636447 11 C s
118 -3.063512 5 C s 151 -2.977869 6 C s
209 -2.982227 8 C s 238 2.965291 9 C s
Vector 449 Occ=0.000000D+00 E= 6.723184D+01
MO Center= 1.3D-01, -2.4D+00, -2.9D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 4.696148 12 O s 325 3.922600 12 O s
354 3.372684 13 O s 358 3.266686 13 O s
321 -3.195296 12 O s 217 2.870962 8 C s
350 -2.693876 13 O s 159 -2.091658 6 C s
320 1.999921 12 O s 343 -1.830595 12 O dxx
Vector 450 Occ=0.000000D+00 E= 6.768140D+01
MO Center= -1.5D+00, 1.5D+00, -1.1D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.227021 3 O s 64 4.980358 3 O s
60 -4.200030 3 O s 217 -2.694760 8 C s
59 2.612423 3 O s 82 -2.518413 3 O dxx
85 -2.482202 3 O dyy 87 -2.482068 3 O dzz
72 -2.457309 3 O s 76 -2.286981 3 O dxx
Vector 451 Occ=0.000000D+00 E= 6.811323D+01
MO Center= -4.8D-02, -2.6D+00, -1.4D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 -6.059567 13 O s 329 5.913686 12 O s
354 -3.814409 13 O s 325 3.327726 12 O s
350 3.287115 13 O s 321 -2.911341 12 O s
126 2.726344 5 C s 272 2.318346 10 C px
377 2.065567 13 O dzz 349 -2.033486 13 O s
Vector 452 Occ=0.000000D+00 E= 6.898129D+01
MO Center= -1.2D+00, 3.4D-01, 4.7D-01, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.802338 4 O s 93 5.084155 4 O s
89 -4.476705 4 O s 127 3.170024 5 C px
217 -3.150818 8 C s 111 -3.052326 4 O dxx
116 -2.950597 4 O dzz 114 -2.921779 4 O dyy
88 2.742735 4 O s 108 -2.496318 4 O dyy
center of mass
--------------
x = 0.03223357 y = -0.04948644 z = -0.00648417
moments of inertia (a.u.)
------------------
1824.165787603646 272.821569786639 -217.986216264096
272.821569786639 2323.606158960787 -34.715429080666
-217.986216264096 -34.715429080666 3832.543484258169
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -47.000000 -47.000000 94.000000
1 1 0 0 -0.660222 -0.284766 -0.284766 -0.090691
1 0 1 0 1.578381 0.579499 0.579499 0.419384
1 0 0 1 0.846060 -0.072068 -0.072068 0.990196
2 2 0 0 -42.583589 -630.661485 -630.661485 1218.739382
2 1 1 0 3.145500 69.553808 69.553808 -135.962116
2 1 0 1 -0.360320 -57.461679 -57.461679 114.563037
2 0 2 0 -65.532501 -468.909375 -468.909375 872.286248
2 0 1 1 1.809887 -10.805131 -10.805131 23.420148
2 0 0 2 -58.078501 -70.963285 -70.963285 83.848068
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 21
No. of electrons : 94
Alpha electrons : 47
Beta electrons : 47
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: 457
number of shells: 191
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-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.
--- ---------- --------- --------- ---------
C 0.70 49 20.0 434
O 0.60 49 18.0 434
H 0.35 45 21.0 434
Grid pruning is: on
Number of quadrature shells: 997
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=pbe0 formula=C9H8O4 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -6.547617 1.439027 -0.279743 0.000026 -0.000038 -0.000010
2 C -3.834806 2.064268 -0.739497 0.000002 -0.000028 0.000012
3 O -3.017008 3.531866 -2.234141 0.000000 0.000022 -0.000002
4 O -2.319880 0.650440 0.849318 -0.000002 0.000023 0.000000
5 C 0.297972 0.878103 0.664752 -0.000030 0.000011 -0.000059
6 C 1.420205 3.205784 1.061269 0.000000 -0.000003 0.000019
7 C 4.026607 3.407046 0.981960 0.000007 0.000001 0.000008
8 C 5.500025 1.287575 0.510380 0.000007 0.000012 -0.000010
9 C 4.353297 -1.025957 0.129144 -0.000004 -0.000006 -0.000004
10 C 1.731938 -1.285078 0.205069 0.000022 -0.000017 0.000016
11 C 0.722453 -3.905574 -0.206349 0.000002 -0.000004 0.000010
12 O 2.055996 -5.604238 -0.892785 -0.000019 0.000008 0.000001
13 O -1.732218 -4.306377 0.258267 0.000003 0.000007 -0.000015
14 H -6.988937 1.584680 1.726847 -0.000010 0.000023 -0.000004
15 H -6.916459 -0.506062 -0.861177 -0.000007 0.000007 -0.000007
16 H -7.728957 2.713336 -1.370388 -0.000004 0.000006 0.000008
17 H 0.250586 4.842920 1.410071 0.000000 -0.000004 0.000014
18 H 4.904159 5.229503 1.289117 -0.000004 -0.000001 0.000003
19 H 7.538210 1.441794 0.446883 -0.000002 -0.000004 0.000007
20 H 5.446444 -2.713749 -0.240028 -0.000002 -0.000000 0.000006
21 H -2.511312 -2.737734 0.781678 0.000012 -0.000015 0.000007
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.06 | 110.18 |
----------------------------------------
| WALL | 0.06 | 110.65 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 13 -648.17880946 -1.6D-07 0.00002 0.00001 0.00105 0.00357 8609.6
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 1.49315 -0.00000
2 Stretch 1 14 1.08995 0.00000
3 Stretch 1 15 1.09189 -0.00000
4 Stretch 1 16 1.08564 0.00000
5 Stretch 2 3 1.18995 0.00001
6 Stretch 2 4 1.38178 -0.00001
7 Stretch 4 5 1.39396 -0.00000
8 Stretch 5 6 1.38344 0.00000
9 Stretch 5 10 1.39475 0.00002
10 Stretch 6 7 1.38399 0.00001
11 Stretch 6 17 1.08060 -0.00000
12 Stretch 7 8 1.38857 0.00000
13 Stretch 7 18 1.08265 -0.00000
14 Stretch 8 9 1.38122 0.00001
15 Stretch 8 19 1.08217 -0.00000
16 Stretch 9 10 1.39450 -0.00000
17 Stretch 9 20 1.08189 -0.00000
18 Stretch 10 11 1.50191 0.00000
19 Stretch 11 12 1.19914 -0.00002
20 Stretch 11 13 1.33893 -0.00001
21 Stretch 13 21 0.96734 -0.00002
22 Bend 1 2 3 127.05423 -0.00001
23 Bend 1 2 4 109.79593 0.00000
24 Bend 2 1 14 110.43028 0.00000
25 Bend 2 1 15 109.56246 0.00001
26 Bend 2 1 16 109.22973 -0.00000
27 Bend 2 4 5 119.15277 0.00000
28 Bend 3 2 4 123.14873 0.00000
29 Bend 4 5 6 119.53266 -0.00000
30 Bend 4 5 10 118.81384 0.00001
31 Bend 5 6 7 119.45289 0.00000
32 Bend 5 6 17 119.59407 -0.00000
33 Bend 5 10 9 117.74354 -0.00000
34 Bend 5 10 11 126.12472 -0.00000
35 Bend 6 5 10 121.57703 -0.00000
36 Bend 6 7 8 120.19069 0.00000
37 Bend 6 7 18 119.43617 -0.00000
38 Bend 7 6 17 120.95032 -0.00000
39 Bend 7 8 9 119.70215 0.00000
40 Bend 7 8 19 120.28543 0.00000
41 Bend 8 7 18 120.37313 0.00000
42 Bend 8 9 10 121.33052 0.00000
43 Bend 8 9 20 121.54692 0.00000
44 Bend 9 8 19 120.01213 -0.00000
45 Bend 9 10 11 116.13058 0.00000
46 Bend 10 9 20 117.12256 -0.00000
47 Bend 10 11 12 121.78379 0.00000
48 Bend 10 11 13 117.69085 0.00000
49 Bend 11 13 21 109.27623 -0.00000
50 Bend 12 11 13 120.51743 -0.00001
51 Bend 14 1 15 107.63085 0.00000
52 Bend 14 1 16 110.52429 -0.00001
53 Bend 15 1 16 109.43864 -0.00000
54 Torsion 1 2 4 5 177.69364 -0.00000
55 Torsion 2 4 5 6 59.91767 0.00000
56 Torsion 2 4 5 10 -123.21141 -0.00000
57 Torsion 3 2 1 14 -128.83454 0.00001
58 Torsion 3 2 1 15 112.78139 -0.00000
59 Torsion 3 2 1 16 -7.08673 -0.00000
60 Torsion 3 2 4 5 -1.94900 -0.00001
61 Torsion 4 2 1 14 51.54037 0.00001
62 Torsion 4 2 1 15 -66.84369 -0.00000
63 Torsion 4 2 1 16 173.28818 -0.00000
64 Torsion 4 5 6 7 177.30584 -0.00000
65 Torsion 4 5 6 17 -3.28803 -0.00000
66 Torsion 4 5 10 9 -177.48362 -0.00000
67 Torsion 4 5 10 11 2.10761 0.00000
68 Torsion 5 6 7 8 -0.06008 -0.00000
69 Torsion 5 6 7 18 179.89443 -0.00000
70 Torsion 5 10 9 8 0.38652 0.00000
71 Torsion 5 10 9 20 -179.63742 0.00000
72 Torsion 5 10 11 12 170.76226 -0.00000
73 Torsion 5 10 11 13 -10.25739 -0.00000
74 Torsion 6 5 10 9 -0.67938 -0.00001
75 Torsion 6 5 10 11 178.91184 -0.00001
76 Torsion 6 7 8 9 -0.22415 -0.00000
77 Torsion 6 7 8 19 179.97221 0.00000
78 Torsion 7 6 5 10 0.52409 0.00001
79 Torsion 7 8 9 10 0.05486 0.00000
80 Torsion 7 8 9 20 -179.92014 0.00001
81 Torsion 8 7 6 17 -179.45795 -0.00000
82 Torsion 8 9 10 11 -179.24571 0.00000
83 Torsion 9 8 7 18 179.82177 -0.00000
84 Torsion 9 10 11 12 -9.64071 -0.00000
85 Torsion 9 10 11 13 169.33964 -0.00000
86 Torsion 10 5 6 17 179.93022 0.00001
87 Torsion 10 9 8 19 179.85904 -0.00000
88 Torsion 10 11 13 21 1.26325 -0.00001
89 Torsion 11 10 9 20 0.73035 0.00000
90 Torsion 12 11 13 21 -179.74287 -0.00001
91 Torsion 17 6 7 18 0.49656 -0.00000
92 Torsion 18 7 8 19 0.01814 0.00000
93 Torsion 19 8 9 20 -0.11596 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=pbe0 formula=C9H8O4 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 : 21
No. of electrons : 94
Alpha electrons : 47
Beta electrons : 47
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: 457
number of shells: 191
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-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.
--- ---------- --------- --------- ---------
C 0.70 49 20.0 434
O 0.60 49 18.0 434
H 0.35 45 21.0 434
Grid pruning is: on
Number of quadrature shells: 997
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 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.62462E-07
Largest S eigenvalue : 7.78642E-06
!! The overlap matrix has 5 vectors deemed linearly dependent with
eigenvalues:
4.62D-07 1.32D-06 3.50D-06 5.64D-06 7.79D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe0 formula=C9H8O4 charge=0 mult=1
Time after variat. SCF: 8616.2
Time prior to 1st pass: 8616.3
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.08 62083302
Stack Space remaining (MW): 62.26 62256188
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -648.1788091522 -1.43D+03 4.78D-06 1.95D-06 8674.8
d= 0,ls=0.0,diis 2 -648.1788094944 -3.42D-07 7.15D-07 5.69D-08 8725.6
Total DFT energy = -648.178809494397
One electron energy = -2430.533253415231
Coulomb energy = 1088.056578593007
Exchange-Corr. energy = -85.539777053315
Nuclear repulsion energy = 779.837642381142
Numeric. integr. density = 93.999994341424
Total iterative time = 109.3s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.930201D+01
MO Center= -1.2D+00, 3.4D-01, 4.5D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.552835 4 O s 89 0.464187 4 O s
97 0.040651 4 O s
Vector 2 Occ=2.000000D+00 E=-1.925381D+01
MO Center= -9.2D-01, -2.3D+00, 1.4D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
349 0.552776 13 O s 350 0.464451 13 O s
358 0.031796 13 O s
Vector 3 Occ=2.000000D+00 E=-1.923251D+01
MO Center= -1.6D+00, 1.9D+00, -1.2D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.552749 3 O s 60 0.464518 3 O s
68 0.034362 3 O s
Vector 4 Occ=2.000000D+00 E=-1.919324D+01
MO Center= 1.1D+00, -3.0D+00, -4.7D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
320 0.552751 12 O s 321 0.464528 12 O s
329 0.034703 12 O s
Vector 5 Occ=2.000000D+00 E=-1.039241D+01
MO Center= -2.0D+00, 1.1D+00, -3.9D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565175 2 C s 31 0.455138 2 C s
39 0.078416 2 C s
Vector 6 Occ=2.000000D+00 E=-1.036348D+01
MO Center= 3.8D-01, -2.1D+00, -1.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
291 0.565209 11 C s 292 0.455025 11 C s
300 0.054864 11 C s 296 0.026043 11 C s
Vector 7 Occ=2.000000D+00 E=-1.032519D+01
MO Center= 1.6D-01, 4.6D-01, 3.5D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.565221 5 C s 118 0.454650 5 C s
126 0.047049 5 C s 122 0.029991 5 C s
Vector 8 Occ=2.000000D+00 E=-1.026777D+01
MO Center= 9.2D-01, -6.8D-01, 1.1D-01, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 0.565026 10 C s 263 0.454574 10 C s
271 0.036918 10 C s 267 0.032195 10 C s
Vector 9 Occ=2.000000D+00 E=-1.026014D+01
MO Center= -3.5D+00, 7.6D-01, -1.5D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565091 1 C s 2 0.455008 1 C s
10 0.055571 1 C s 14 0.031659 1 C s
6 0.027886 1 C s 43 -0.027499 2 C s
Vector 10 Occ=2.000000D+00 E=-1.025742D+01
MO Center= 2.1D+00, 1.8D+00, 5.2D-01, r^2= 8.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.556423 7 C s 176 0.447902 7 C s
146 0.096137 6 C s 147 0.077420 6 C s
184 0.041150 7 C s 180 0.031062 7 C s
Vector 11 Occ=2.000000D+00 E=-1.025546D+01
MO Center= 7.9D-01, 1.7D+00, 5.6D-01, r^2= 8.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.556841 6 C s 147 0.448109 6 C s
175 -0.096117 7 C s 176 -0.077324 7 C s
151 0.034010 6 C s 155 0.033449 6 C s
Vector 12 Occ=2.000000D+00 E=-1.025214D+01
MO Center= 2.3D+00, -5.3D-01, 7.1D-02, r^2= 5.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 0.561507 9 C s 234 0.451889 9 C s
204 0.062426 8 C s 205 0.050313 8 C s
238 0.033223 9 C s 242 0.031454 9 C s
Vector 13 Occ=2.000000D+00 E=-1.024909D+01
MO Center= 2.9D+00, 6.7D-01, 2.7D-01, r^2= 5.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 0.561204 8 C s 205 0.451705 8 C s
233 -0.062644 9 C s 234 -0.050345 9 C s
213 0.039441 8 C s 209 0.032713 8 C s
Vector 14 Occ=2.000000D+00 E=-1.183013D+00
MO Center= -1.3D+00, 7.2D-01, -3.6D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.418310 4 O s 97 0.255208 4 O s
64 0.230414 3 O s 35 0.197013 2 C s
68 0.147540 3 O s 89 -0.140018 4 O s
122 0.093126 5 C s 88 -0.090680 4 O s
31 -0.086179 2 C s 39 0.085172 2 C s
Vector 15 Occ=2.000000D+00 E=-1.141410D+00
MO Center= -2.7D-01, -2.1D+00, -5.1D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
354 0.407412 13 O s 325 0.242233 12 O s
358 0.241902 13 O s 296 0.221875 11 C s
350 -0.136655 13 O s 329 0.128261 12 O s
292 -0.095559 11 C s 349 -0.088603 13 O s
321 -0.082303 12 O s 64 -0.081336 3 O s
Vector 16 Occ=2.000000D+00 E=-1.098025D+00
MO Center= -1.5D+00, 1.2D+00, -5.5D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.416001 3 O s 93 -0.298163 4 O s
68 0.248459 3 O s 97 -0.197528 4 O s
60 -0.142043 3 O s 35 0.125868 2 C s
89 0.099505 4 O s 38 -0.092403 2 C pz
59 -0.092243 3 O s 37 0.088496 2 C py
Vector 17 Occ=2.000000D+00 E=-1.055857D+00
MO Center= 3.2D-01, -2.5D+00, -1.9D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 0.408952 12 O s 354 -0.315311 13 O s
329 0.281900 12 O s 358 -0.193872 13 O s
321 -0.140420 12 O s 297 0.112494 11 C px
350 0.105523 13 O s 296 0.098455 11 C s
320 -0.091101 12 O s 293 0.089790 11 C px
Vector 18 Occ=2.000000D+00 E=-9.176290D-01
MO Center= 1.3D+00, 4.9D-01, 2.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.215014 10 C s 122 0.213573 5 C s
238 0.200327 9 C s 151 0.196652 6 C s
180 0.197331 7 C s 209 0.182844 8 C s
93 -0.080380 4 O s 263 -0.080430 10 C s
271 0.078336 10 C s 118 -0.077518 5 C s
Vector 19 Occ=2.000000D+00 E=-8.321168D-01
MO Center= -9.6D-01, 7.0D-01, 7.7D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.271150 1 C s 35 0.201298 2 C s
209 0.180840 8 C s 122 -0.167156 5 C s
180 0.149354 7 C s 94 -0.126363 4 O px
68 -0.106985 3 O s 64 -0.104297 3 O s
238 0.104624 9 C s 2 -0.098571 1 C s
Vector 20 Occ=2.000000D+00 E=-8.127710D-01
MO Center= 1.1D+00, 3.5D-01, 2.6D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.278485 10 C s 151 -0.246122 6 C s
180 -0.223614 7 C s 238 0.200403 9 C s
263 -0.102146 10 C s 124 -0.089028 5 C py
147 0.088776 6 C s 6 0.087011 1 C s
296 0.085680 11 C s 176 0.084760 7 C s
Vector 21 Occ=2.000000D+00 E=-7.857402D-01
MO Center= -2.8D-01, 6.7D-01, 1.1D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.267930 1 C s 209 -0.233349 8 C s
122 0.191388 5 C s 151 0.173235 6 C s
238 -0.157600 9 C s 93 -0.111488 4 O s
2 -0.099308 1 C s 36 -0.090882 2 C px
205 0.085577 8 C s 10 0.080356 1 C s
Vector 22 Occ=2.000000D+00 E=-6.975879D-01
MO Center= -3.7D-01, 3.7D-01, 1.7D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.188356 4 O px 209 0.184439 8 C s
6 0.157820 1 C s 98 0.146018 4 O px
35 -0.143100 2 C s 90 0.125551 4 O px
296 -0.125226 11 C s 151 -0.123574 6 C s
267 -0.118581 10 C s 122 0.115922 5 C s
Vector 23 Occ=2.000000D+00 E=-6.807401D-01
MO Center= 1.2D+00, 2.4D-01, 2.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.241260 7 C s 238 -0.218621 9 C s
296 0.185739 11 C s 151 -0.152436 6 C s
124 -0.118329 5 C py 211 0.113297 8 C py
267 0.109700 10 C s 354 -0.105134 13 O s
268 -0.097089 10 C px 419 0.089101 18 H s
Vector 24 Occ=2.000000D+00 E=-6.450173D-01
MO Center= -3.3D-01, -1.5D+00, 1.5D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
355 0.247076 13 O px 296 0.207460 11 C s
351 0.165465 13 O px 359 0.158714 13 O px
449 -0.155649 21 H s 297 -0.131318 11 C px
325 -0.130437 12 O s 448 -0.127048 21 H s
356 -0.115644 13 O py 329 -0.109184 12 O s
Vector 25 Occ=2.000000D+00 E=-6.245775D-01
MO Center= 5.9D-01, 2.7D-01, 2.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.175196 5 C s 238 -0.150457 9 C s
269 0.146637 10 C py 35 0.142625 2 C s
123 0.127830 5 C px 151 -0.122308 6 C s
439 -0.103648 20 H s 265 0.099996 10 C py
242 -0.097749 9 C s 409 -0.097496 17 H s
Vector 26 Occ=2.000000D+00 E=-5.734439D-01
MO Center= 9.3D-01, -6.8D-02, 1.6D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.151051 8 C s 429 0.124237 19 H s
298 0.122422 11 C py 238 -0.121280 9 C s
93 -0.115538 4 O s 152 -0.115739 6 C px
356 0.108757 13 O py 269 -0.106173 10 C py
296 0.106565 11 C s 180 -0.105570 7 C s
Vector 27 Occ=2.000000D+00 E=-5.452872D-01
MO Center= -1.9D+00, 9.8D-01, -3.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.225085 2 C s 68 -0.166950 3 O s
36 -0.163731 2 C px 65 -0.160953 3 O px
7 0.151385 1 C px 14 -0.142660 1 C s
64 -0.142881 3 O s 69 -0.121747 3 O px
44 -0.113515 2 C px 61 -0.110807 3 O px
Vector 28 Occ=2.000000D+00 E=-5.429493D-01
MO Center= -3.6D-01, 8.1D-01, -1.1D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.187074 3 O s 68 0.164349 3 O s
94 -0.139128 4 O px 35 -0.131529 2 C s
95 -0.128671 4 O py 67 -0.124644 3 O pz
99 -0.121627 4 O py 98 -0.114858 4 O px
66 0.109580 3 O py 97 0.108626 4 O s
Vector 29 Occ=2.000000D+00 E=-5.364416D-01
MO Center= -7.8D-01, 6.1D-01, 5.0D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.201093 4 O pz 100 0.184474 4 O pz
92 0.135496 4 O pz 37 0.115190 2 C py
14 -0.111339 1 C s 304 0.110736 11 C s
66 0.101737 3 O py 38 0.096690 2 C pz
272 0.093239 10 C px 131 -0.090355 5 C px
Vector 30 Occ=2.000000D+00 E=-5.117594D-01
MO Center= 9.7D-01, 7.6D-01, 1.6D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.161208 7 C py 210 0.143067 8 C px
419 0.130573 18 H s 296 -0.121283 11 C s
178 0.111017 7 C py 429 0.103093 19 H s
124 -0.100273 5 C py 269 0.100723 10 C py
206 0.099434 8 C px 66 0.094754 3 O py
Vector 31 Occ=2.000000D+00 E=-4.974813D-01
MO Center= -7.0D-01, 6.7D-01, -1.3D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.161108 3 O pz 37 0.130944 2 C py
71 0.117975 3 O pz 63 0.110007 3 O pz
181 -0.110485 7 C px 379 0.104043 14 H s
211 -0.102555 8 C py 68 -0.100418 3 O s
240 0.099991 9 C py 9 0.097755 1 C pz
Vector 32 Occ=2.000000D+00 E=-4.763577D-01
MO Center= 1.7D-02, -1.7D+00, -1.2D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
299 0.223738 11 C pz 357 0.192556 13 O pz
361 0.163906 13 O pz 295 0.144205 11 C pz
353 0.128249 13 O pz 328 0.126745 12 O pz
303 0.114904 11 C pz 327 -0.112745 12 O py
332 0.108819 12 O pz 270 0.100116 10 C pz
Vector 33 Occ=2.000000D+00 E=-4.720000D-01
MO Center= 9.2D-01, -1.6D-01, 1.1D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.155311 6 C py 409 0.138253 17 H s
439 -0.138364 20 H s 240 0.122200 9 C py
239 -0.112921 9 C px 408 0.107704 17 H s
149 0.106839 6 C py 267 0.104226 10 C s
438 -0.103981 20 H s 122 -0.100727 5 C s
Vector 34 Occ=2.000000D+00 E=-4.644126D-01
MO Center= 6.3D-01, -1.4D+00, -1.3D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 0.213540 12 O s 325 0.188544 12 O s
327 -0.185914 12 O py 297 -0.133972 11 C px
323 -0.131000 12 O py 331 -0.127252 12 O py
326 0.121934 12 O px 298 0.112688 11 C py
328 -0.111116 12 O pz 239 -0.099841 9 C px
Vector 35 Occ=2.000000D+00 E=-4.570948D-01
MO Center= -2.1D+00, 4.6D-01, -3.0D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.178240 1 C py 399 0.149302 16 H s
96 -0.137491 4 O pz 68 0.134036 3 O s
66 0.128569 3 O py 389 -0.125292 15 H s
4 0.123347 1 C py 67 -0.118790 3 O pz
14 0.115167 1 C s 100 -0.115138 4 O pz
Vector 36 Occ=2.000000D+00 E=-4.482534D-01
MO Center= -1.7D+00, 7.6D-01, -5.4D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
399 0.183795 16 H s 7 -0.164370 1 C px
94 -0.141027 4 O px 9 -0.137846 1 C pz
398 0.127727 16 H s 98 -0.126990 4 O px
210 0.118383 8 C px 123 0.117224 5 C px
3 -0.112263 1 C px 93 0.108371 4 O s
Vector 37 Occ=2.000000D+00 E=-4.342215D-01
MO Center= -1.4D+00, 5.8D-01, 8.1D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.183685 4 O py 99 0.180488 4 O py
128 -0.158351 5 C py 379 -0.152573 14 H s
9 -0.149094 1 C pz 389 0.148751 15 H s
91 0.124619 4 O py 8 -0.123434 1 C py
66 0.109307 3 O py 211 -0.107687 8 C py
Vector 38 Occ=2.000000D+00 E=-4.286466D-01
MO Center= 6.4D-01, -4.3D-01, 2.1D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
356 0.221608 13 O py 358 -0.163936 13 O s
360 0.164672 13 O py 352 0.151306 13 O py
354 -0.137976 13 O s 181 0.130335 7 C px
419 0.124012 18 H s 152 -0.120808 6 C px
449 0.120338 21 H s 182 0.110710 7 C py
Vector 39 Occ=2.000000D+00 E=-4.084071D-01
MO Center= 1.0D-01, 6.3D-01, -7.3D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.153777 3 O pz 183 -0.123119 7 C pz
71 0.120686 3 O pz 125 -0.118050 5 C pz
66 0.115442 3 O py 154 -0.114346 6 C pz
241 -0.112062 9 C pz 70 0.104538 3 O py
63 0.103601 3 O pz 37 0.099890 2 C py
Vector 40 Occ=2.000000D+00 E=-3.975672D-01
MO Center= 1.3D+00, 5.5D-01, 1.6D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.143243 7 C py 240 0.131187 9 C py
212 -0.116037 8 C pz 439 -0.116060 20 H s
211 -0.103265 8 C py 186 0.097906 7 C py
178 0.096761 7 C py 124 0.090177 5 C py
244 0.088930 9 C py 438 -0.088973 20 H s
Vector 41 Occ=2.000000D+00 E=-3.881155D-01
MO Center= 8.9D-01, -3.7D-02, 1.5D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
356 0.161953 13 O py 268 0.146032 10 C px
210 0.142583 8 C px 239 -0.141476 9 C px
360 0.126747 13 O py 429 0.121140 19 H s
352 0.110083 13 O py 96 -0.109028 4 O pz
152 0.108859 6 C px 181 -0.107569 7 C px
Vector 42 Occ=2.000000D+00 E=-3.635060D-01
MO Center= -1.1D-01, 2.6D-01, -2.3D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 0.223693 5 C py 95 -0.198029 4 O py
99 -0.197184 4 O py 96 -0.136079 4 O pz
100 -0.136489 4 O pz 91 -0.134330 4 O py
66 0.130709 3 O py 67 0.126973 3 O pz
356 -0.126428 13 O py 70 0.116078 3 O py
Vector 43 Occ=2.000000D+00 E=-3.393456D-01
MO Center= 7.0D-02, -2.2D+00, -9.1D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
357 0.306297 13 O pz 361 0.280734 13 O pz
328 -0.261550 12 O pz 332 -0.221160 12 O pz
353 0.204232 13 O pz 324 -0.174113 12 O pz
299 -0.079329 11 C pz 355 0.074988 13 O px
101 -0.074206 4 O s 356 -0.072035 13 O py
Vector 44 Occ=2.000000D+00 E=-3.297975D-01
MO Center= -1.6D+00, 1.4D+00, -7.6D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.358830 3 O px 69 0.322186 3 O px
61 0.243049 3 O px 14 0.214911 1 C s
43 -0.163486 2 C s 44 0.143624 2 C px
95 -0.127242 4 O py 99 -0.117155 4 O py
67 0.113067 3 O pz 71 0.104895 3 O pz
Vector 45 Occ=2.000000D+00 E=-3.004437D-01
MO Center= 8.9D-01, -2.3D+00, -2.8D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
326 0.290755 12 O px 330 0.259080 12 O px
327 0.242497 12 O py 331 0.221576 12 O py
322 0.197865 12 O px 323 0.164160 12 O py
304 -0.124941 11 C s 355 0.125248 13 O px
269 0.122160 10 C py 300 -0.111049 11 C s
Vector 46 Occ=2.000000D+00 E=-2.908868D-01
MO Center= 1.3D+00, -2.9D-02, 1.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
270 0.223174 10 C pz 183 -0.199055 7 C pz
274 0.172850 10 C pz 187 -0.161946 7 C pz
154 -0.144033 6 C pz 241 0.144629 9 C pz
266 0.139233 10 C pz 328 -0.130685 12 O pz
179 -0.125474 7 C pz 158 -0.116371 6 C pz
Vector 47 Occ=2.000000D+00 E=-2.855891D-01
MO Center= 1.3D+00, 5.6D-01, 3.0D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.221535 5 C pz 212 -0.219122 8 C pz
129 0.189408 5 C pz 216 -0.181699 8 C pz
154 0.169798 6 C pz 241 -0.163107 9 C pz
121 0.138571 5 C pz 158 0.138674 6 C pz
208 -0.138129 8 C pz 245 -0.128339 9 C pz
Vector 48 Occ=0.000000D+00 E=-6.090479D-02
MO Center= 1.1D+00, -2.4D-01, 1.4D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 0.450848 10 C pz 133 -0.342022 5 C pz
187 0.270211 7 C pz 191 0.260984 7 C pz
274 0.243856 10 C pz 131 -0.233636 5 C px
249 -0.225427 9 C pz 43 -0.219341 2 C s
303 0.210703 11 C pz 129 -0.201957 5 C pz
Vector 49 Occ=0.000000D+00 E=-3.560303D-02
MO Center= 2.8D-01, 8.1D-01, 6.2D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -0.676040 2 C s 14 0.628494 1 C s
162 0.456726 6 C pz 131 -0.353396 5 C px
133 -0.353934 5 C pz 217 -0.341947 8 C s
160 0.329317 6 C px 188 -0.311035 7 C s
41 0.281281 2 C py 249 0.279939 9 C pz
Vector 50 Occ=0.000000D+00 E=-1.625252D-02
MO Center= -9.5D-01, 9.4D-01, 5.6D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.104255 1 C s 381 -0.745356 14 H s
411 -0.720017 17 H s 217 0.531881 8 C s
131 0.499221 5 C px 44 0.411675 2 C px
160 -0.406518 6 C px 161 0.341055 6 C py
42 0.321880 2 C pz 220 0.318851 8 C pz
Vector 51 Occ=0.000000D+00 E=-1.081163D-02
MO Center= -2.8D+00, 7.7D-01, 3.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.630259 1 C s 217 1.256798 8 C s
43 -1.226258 2 C s 381 -1.199772 14 H s
411 -1.130842 17 H s 391 -1.057402 15 H s
160 -0.911669 6 C px 401 -0.634056 16 H s
246 0.563186 9 C s 190 0.503750 7 C py
Vector 52 Occ=0.000000D+00 E= 1.382934D-03
MO Center= 2.3D+00, 2.1D+00, 5.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.072461 1 C s 43 -2.470636 2 C s
421 2.449340 18 H s 217 -2.240701 8 C s
190 -1.798243 7 C py 431 1.805366 19 H s
131 -1.493758 5 C px 188 -1.189165 7 C s
160 1.044625 6 C px 411 0.963521 17 H s
Vector 53 Occ=0.000000D+00 E= 1.725126D-02
MO Center= 1.4D+00, 9.8D-01, 5.1D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
411 3.439239 17 H s 217 2.824111 8 C s
431 -2.684926 19 H s 161 -2.252155 6 C py
159 -2.220542 6 C s 218 1.924042 8 C px
441 -1.898740 20 H s 189 -1.844280 7 C px
248 -1.655717 9 C py 421 1.112344 18 H s
Vector 54 Occ=0.000000D+00 E= 2.555856D-02
MO Center= -2.3D+00, 7.0D-01, 3.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.165319 1 C s 43 -4.401314 2 C s
401 -2.766935 16 H s 451 1.888593 21 H s
411 1.847661 17 H s 131 -1.760198 5 C px
160 1.594588 6 C px 248 1.362485 9 C py
161 -1.256626 6 C py 431 -1.261233 19 H s
Vector 55 Occ=0.000000D+00 E= 3.255136D-02
MO Center= -2.0D+00, 4.6D-01, 1.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.833475 1 C s 43 -4.843927 2 C s
381 -3.156855 14 H s 44 2.400312 2 C px
431 -2.094539 19 H s 15 1.812306 1 C px
411 1.811864 17 H s 160 1.702942 6 C px
218 1.662322 8 C px 391 1.603364 15 H s
Vector 56 Occ=0.000000D+00 E= 3.360527D-02
MO Center= 2.5D-01, 8.5D-01, 2.1D-01, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
421 -4.387689 18 H s 14 4.266317 1 C s
43 -3.460510 2 C s 190 3.373189 7 C py
411 2.840314 17 H s 441 2.836495 20 H s
161 -2.220220 6 C py 248 2.221062 9 C py
401 1.540367 16 H s 277 -1.530515 10 C py
Vector 57 Occ=0.000000D+00 E= 4.363904D-02
MO Center= 4.8D-01, -5.4D-01, 1.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 1.591343 15 H s 401 -1.288977 16 H s
14 -1.193285 1 C s 431 0.950353 19 H s
451 -0.921996 21 H s 220 0.804745 8 C pz
133 -0.791367 5 C pz 191 -0.761975 7 C pz
190 0.742167 7 C py 421 -0.733478 18 H s
Vector 58 Occ=0.000000D+00 E= 4.666633D-02
MO Center= -3.7D-01, 3.3D-01, 2.6D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.822692 1 C s 43 -5.213554 2 C s
44 2.229247 2 C px 188 -2.133924 7 C s
391 -2.118564 15 H s 401 2.092838 16 H s
441 -2.049311 20 H s 421 1.848727 18 H s
411 -1.833786 17 H s 15 1.630108 1 C px
Vector 59 Occ=0.000000D+00 E= 5.077020D-02
MO Center= 3.9D-01, 7.9D-03, 1.1D-01, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.710412 1 C s 43 -7.665530 2 C s
218 -4.352017 8 C px 431 4.279418 19 H s
441 -4.133564 20 H s 217 4.096690 8 C s
159 -3.907295 6 C s 44 3.835167 2 C px
247 3.153402 9 C px 15 2.955480 1 C px
Vector 60 Occ=0.000000D+00 E= 5.756804D-02
MO Center= 2.0D-01, 7.1D-01, -4.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.560858 1 C s 44 4.159984 2 C px
217 -3.406356 8 C s 160 2.804275 6 C px
431 -2.800472 19 H s 441 2.720731 20 H s
421 2.684323 18 H s 159 2.577536 6 C s
190 -2.553928 7 C py 381 2.381769 14 H s
Vector 61 Occ=0.000000D+00 E= 6.251349D-02
MO Center= -5.7D-01, 1.4D-01, 7.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 4.274212 5 C px 451 2.732351 21 H s
391 -2.716646 15 H s 14 2.465838 1 C s
411 -2.088138 17 H s 401 2.039736 16 H s
101 1.809030 4 O s 161 1.569585 6 C py
160 -1.549085 6 C px 304 -1.333927 11 C s
Vector 62 Occ=0.000000D+00 E= 7.129210D-02
MO Center= -8.4D-03, 8.4D-01, -7.0D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
411 3.218749 17 H s 160 2.793908 6 C px
421 -2.729327 18 H s 431 2.270092 19 H s
188 -2.195969 7 C s 304 1.809054 11 C s
381 -1.669241 14 H s 190 1.657405 7 C py
247 1.549917 9 C px 159 -1.508611 6 C s
Vector 63 Occ=0.000000D+00 E= 8.030942D-02
MO Center= -6.6D-01, -7.2D-01, 1.5D-02, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.669573 2 C s 14 -7.363439 1 C s
131 4.823720 5 C px 217 4.616293 8 C s
441 -4.420721 20 H s 160 -3.831540 6 C px
188 3.641582 7 C s 248 -3.173679 9 C py
15 -3.145227 1 C px 159 -3.076813 6 C s
Vector 64 Occ=0.000000D+00 E= 8.412114D-02
MO Center= 4.2D-01, 1.7D-01, -1.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 3.157002 10 C pz 133 -2.528920 5 C pz
131 -1.899014 5 C px 304 -1.905540 11 C s
411 1.812972 17 H s 14 -1.777896 1 C s
307 -1.767503 11 C pz 249 -1.645183 9 C pz
217 -1.608425 8 C s 188 1.576614 7 C s
Vector 65 Occ=0.000000D+00 E= 9.292911D-02
MO Center= -1.7D+00, 4.2D-01, 2.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 6.072513 7 C s 217 5.565269 8 C s
304 -4.765176 11 C s 17 3.670557 1 C pz
160 -3.552303 6 C px 381 -3.498971 14 H s
44 -3.467468 2 C px 130 -2.966057 5 C s
277 -2.675953 10 C py 189 -2.247073 7 C px
Vector 66 Occ=0.000000D+00 E= 9.442354D-02
MO Center= -7.8D-01, 7.8D-01, -4.9D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.823049 1 C s 44 3.605477 2 C px
131 2.967032 5 C px 421 2.465457 18 H s
190 -2.396784 7 C py 46 2.265383 2 C pz
278 -2.202221 10 C pz 133 2.133955 5 C pz
16 2.072192 1 C py 381 -2.081552 14 H s
Vector 67 Occ=0.000000D+00 E= 1.006337D-01
MO Center= -1.3D+00, 1.2D-01, -3.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.370260 2 C s 304 15.235347 11 C s
188 -10.864877 7 C s 14 -9.877658 1 C s
159 -6.793597 6 C s 277 6.610732 10 C py
219 6.433204 8 C py 247 5.355334 9 C px
190 5.128767 7 C py 15 -4.781472 1 C px
Vector 68 Occ=0.000000D+00 E= 1.047125D-01
MO Center= 1.6D+00, 1.1D+00, 2.9D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 8.963614 8 C s 131 6.196406 5 C px
190 5.532780 7 C py 159 -4.821579 6 C s
160 -4.354981 6 C px 14 3.959998 1 C s
421 -3.881430 18 H s 304 3.723387 11 C s
219 3.635342 8 C py 44 3.237417 2 C px
Vector 69 Occ=0.000000D+00 E= 1.079622D-01
MO Center= -4.6D-01, 7.6D-01, 3.4D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.800940 6 C s 217 -10.682623 8 C s
189 6.585322 7 C px 131 -5.263596 5 C px
161 4.955734 6 C py 275 4.819280 10 C s
130 4.624620 5 C s 411 -4.511238 17 H s
190 -4.311985 7 C py 43 3.813997 2 C s
Vector 70 Occ=0.000000D+00 E= 1.164051D-01
MO Center= -2.9D-01, 6.1D-01, 2.6D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.691320 1 C s 217 17.241232 8 C s
188 14.218542 7 C s 304 -13.183209 11 C s
43 -12.478504 2 C s 160 -9.947428 6 C px
130 -6.323123 5 C s 44 5.932917 2 C px
132 -5.686346 5 C py 159 -5.430560 6 C s
Vector 71 Occ=0.000000D+00 E= 1.227010D-01
MO Center= 7.0D-01, 2.7D-01, 3.4D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 8.160549 7 C s 304 -7.471537 11 C s
160 -5.265786 6 C px 411 -4.539332 17 H s
246 -4.145472 9 C s 43 3.997975 2 C s
219 -3.843356 8 C py 130 -3.646649 5 C s
451 3.206248 21 H s 218 -3.182646 8 C px
Vector 72 Occ=0.000000D+00 E= 1.240475D-01
MO Center= 1.8D+00, -2.5D-02, 4.5D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 -14.528860 11 C s 188 14.447133 7 C s
218 10.809773 8 C px 159 9.984940 6 C s
431 -8.681078 19 H s 219 -8.188840 8 C py
43 8.039530 2 C s 14 -7.491816 1 C s
247 -7.248554 9 C px 246 -5.705290 9 C s
Vector 73 Occ=0.000000D+00 E= 1.290305D-01
MO Center= 8.6D-01, 6.9D-01, 2.6D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.131196 8 C s 411 5.977054 17 H s
161 -4.733033 6 C py 431 -4.213418 19 H s
218 3.965267 8 C px 159 -3.339417 6 C s
248 -3.193935 9 C py 44 -3.098326 2 C px
189 -3.065380 7 C px 391 -2.587484 15 H s
Vector 74 Occ=0.000000D+00 E= 1.315899D-01
MO Center= 1.9D+00, 1.2D+00, 4.2D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 11.299046 11 C s 190 10.965381 7 C py
188 -9.937824 7 C s 421 -9.616854 18 H s
43 -6.975808 2 C s 159 -6.632337 6 C s
248 6.239739 9 C py 219 5.609221 8 C py
277 4.665484 10 C py 441 4.663908 20 H s
Vector 75 Occ=0.000000D+00 E= 1.366198D-01
MO Center= 4.5D-01, -4.1D-02, 4.6D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 7.482637 8 C s 14 -5.405918 1 C s
441 -4.815397 20 H s 44 -4.588732 2 C px
189 -4.604817 7 C px 451 -4.181657 21 H s
248 -4.132519 9 C py 131 -3.565409 5 C px
160 -3.307707 6 C px 246 3.295298 9 C s
Vector 76 Occ=0.000000D+00 E= 1.396710D-01
MO Center= -1.7D-01, 5.0D-01, 2.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.848068 8 C s 159 -4.043297 6 C s
401 -3.043718 16 H s 160 -2.924072 6 C px
17 -2.711946 1 C pz 451 2.658229 21 H s
189 -2.571390 7 C px 381 2.577811 14 H s
190 2.292422 7 C py 277 2.138019 10 C py
Vector 77 Occ=0.000000D+00 E= 1.416082D-01
MO Center= -1.0D+00, 7.0D-01, 3.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 21.928583 1 C s 43 -14.905034 2 C s
188 -10.479867 7 C s 160 8.673816 6 C px
217 -6.643539 8 C s 44 6.286888 2 C px
304 4.738825 11 C s 130 4.627122 5 C s
411 4.595705 17 H s 131 -4.292199 5 C px
Vector 78 Occ=0.000000D+00 E= 1.466795D-01
MO Center= 2.4D-01, -5.7D-01, -1.2D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 14.750541 8 C s 159 -9.046069 6 C s
14 -7.738021 1 C s 189 -7.304016 7 C px
160 -6.846500 6 C px 190 5.342799 7 C py
391 4.302767 15 H s 304 4.110477 11 C s
219 3.843698 8 C py 246 3.278756 9 C s
Vector 79 Occ=0.000000D+00 E= 1.513090D-01
MO Center= -1.0D+00, 1.3D+00, -8.4D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.716030 1 C s 44 8.848961 2 C px
43 -6.764904 2 C s 217 -6.614003 8 C s
160 5.622771 6 C px 133 4.409009 5 C pz
401 4.094053 16 H s 15 4.013129 1 C px
162 -3.927534 6 C pz 451 -3.652487 21 H s
Vector 80 Occ=0.000000D+00 E= 1.525954D-01
MO Center= 5.5D-01, -9.6D-02, 2.2D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 7.923405 20 H s 247 -7.142163 9 C px
219 -6.252791 8 C py 248 6.092703 9 C py
14 -5.859523 1 C s 217 -5.841154 8 C s
44 -5.737434 2 C px 189 5.295211 7 C px
305 -4.896781 11 C px 131 -4.859835 5 C px
Vector 81 Occ=0.000000D+00 E= 1.602409D-01
MO Center= -6.6D-01, 2.0D-01, 3.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.995434 1 C s 43 -17.057645 2 C s
217 -8.552062 8 C s 44 7.361399 2 C px
160 6.951841 6 C px 188 -6.020687 7 C s
132 4.910447 5 C py 248 4.577707 9 C py
15 4.223377 1 C px 381 -4.145642 14 H s
Vector 82 Occ=0.000000D+00 E= 1.647498D-01
MO Center= 7.4D-01, -8.0D-01, -1.7D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.430178 2 C s 14 -12.801046 1 C s
188 8.109724 7 C s 304 -7.687629 11 C s
218 6.411458 8 C px 130 -6.182233 5 C s
217 5.906008 8 C s 431 -5.769457 19 H s
246 -5.367728 9 C s 305 5.275143 11 C px
Vector 83 Occ=0.000000D+00 E= 1.709415D-01
MO Center= -5.7D-01, 6.6D-01, 1.5D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 10.434129 8 C s 219 8.264484 8 C py
159 -7.572072 6 C s 189 -7.438556 7 C px
188 -7.269499 7 C s 304 4.660928 11 C s
391 4.516695 15 H s 246 4.344837 9 C s
421 4.111716 18 H s 160 -4.039267 6 C px
Vector 84 Occ=0.000000D+00 E= 1.729670D-01
MO Center= -5.1D-01, 2.5D-01, 5.7D-02, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 27.030381 8 C s 159 -19.870253 6 C s
160 -13.522289 6 C px 189 -11.271564 7 C px
190 10.332421 7 C py 275 -9.522032 10 C s
131 9.169245 5 C px 218 -9.083207 8 C px
130 -8.580694 5 C s 441 -8.622297 20 H s
Vector 85 Occ=0.000000D+00 E= 1.842677D-01
MO Center= -1.8D-01, 2.9D-01, 2.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 15.442005 1 C s 217 -13.211972 8 C s
188 -12.679914 7 C s 43 -9.583058 2 C s
161 8.158247 6 C py 44 7.694255 2 C px
159 7.709365 6 C s 218 7.117741 8 C px
411 -6.742094 17 H s 160 5.887358 6 C px
Vector 86 Occ=0.000000D+00 E= 1.873548D-01
MO Center= -2.3D-02, 4.7D-01, -1.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 34.872796 1 C s 43 -29.744723 2 C s
44 15.069931 2 C px 217 10.649866 8 C s
15 9.030227 1 C px 160 -7.146550 6 C px
159 -6.817865 6 C s 304 -5.916312 11 C s
131 4.710382 5 C px 218 -4.520397 8 C px
Vector 87 Occ=0.000000D+00 E= 1.910380D-01
MO Center= 8.8D-01, 4.9D-01, 2.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 24.223674 8 C s 159 -17.826080 6 C s
189 -15.445824 7 C px 304 9.268631 11 C s
275 -8.203439 10 C s 219 8.079901 8 C py
190 7.190249 7 C py 43 -7.049666 2 C s
131 -6.655514 5 C px 161 -6.304116 6 C py
Vector 88 Occ=0.000000D+00 E= 1.944101D-01
MO Center= 7.6D-01, 5.8D-01, 2.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.050008 1 C s 44 14.499417 2 C px
131 11.328210 5 C px 277 -7.387756 10 C py
130 -5.877552 5 C s 43 -4.968236 2 C s
246 -4.876302 9 C s 15 4.004179 1 C px
133 3.757702 5 C pz 247 3.226777 9 C px
Vector 89 Occ=0.000000D+00 E= 1.979039D-01
MO Center= 1.8D-01, 1.3D-01, 3.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -23.770500 2 C s 14 22.530944 1 C s
217 18.328466 8 C s 159 -10.514510 6 C s
131 -9.631714 5 C px 189 -9.522669 7 C px
44 8.058419 2 C px 304 -6.825056 11 C s
132 -5.002774 5 C py 247 -4.797616 9 C px
Vector 90 Occ=0.000000D+00 E= 2.017344D-01
MO Center= -2.8D-01, 8.7D-03, 4.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 -24.100969 11 C s 188 23.214669 7 C s
14 21.099908 1 C s 43 -20.434544 2 C s
277 -12.665152 10 C py 276 -11.293102 10 C px
246 -10.983965 9 C s 219 -10.554563 8 C py
130 -8.032709 5 C s 160 -7.418873 6 C px
Vector 91 Occ=0.000000D+00 E= 2.058899D-01
MO Center= 4.7D-01, 3.9D-01, 3.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 26.162564 1 C s 43 -25.874003 2 C s
217 -25.971226 8 C s 159 16.858591 6 C s
188 -16.364799 7 C s 189 13.510012 7 C px
130 13.145386 5 C s 160 12.657815 6 C px
161 10.240510 6 C py 304 9.174941 11 C s
Vector 92 Occ=0.000000D+00 E= 2.143652D-01
MO Center= -9.8D-01, 6.9D-02, 1.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 28.415602 8 C s 159 -18.170339 6 C s
43 -15.498919 2 C s 14 14.207827 1 C s
189 -12.915901 7 C px 160 -11.201120 6 C px
130 -8.948169 5 C s 188 7.436447 7 C s
275 -7.134796 10 C s 161 -6.630825 6 C py
Vector 93 Occ=0.000000D+00 E= 2.167085D-01
MO Center= 4.1D-01, 2.6D-01, 2.5D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 25.676354 1 C s 44 17.051517 2 C px
278 -10.720853 10 C pz 133 9.767972 5 C pz
43 -9.220373 2 C s 217 -9.052285 8 C s
131 8.588110 5 C px 160 8.011544 6 C px
132 -6.339382 5 C py 15 6.008679 1 C px
Vector 94 Occ=0.000000D+00 E= 2.276861D-01
MO Center= -3.7D-01, 8.6D-01, -1.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 38.990192 8 C s 160 -24.756700 6 C px
188 19.622786 7 C s 159 -18.496626 6 C s
43 -15.594701 2 C s 189 -13.855637 7 C px
130 -11.870047 5 C s 276 -10.704903 10 C px
304 -9.783681 11 C s 161 -8.538092 6 C py
Vector 95 Occ=0.000000D+00 E= 2.410212D-01
MO Center= 3.4D-01, -4.9D-01, 5.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 7.648713 5 C px 217 -5.252804 8 C s
133 5.156861 5 C pz 189 5.130019 7 C px
304 4.650348 11 C s 43 4.434887 2 C s
305 4.014867 11 C px 277 3.982817 10 C py
247 3.735467 9 C px 278 -3.598348 10 C pz
Vector 96 Occ=0.000000D+00 E= 2.427541D-01
MO Center= -6.5D-01, 7.5D-01, 2.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 46.115684 8 C s 159 -29.733365 6 C s
160 -24.474304 6 C px 189 -19.153857 7 C px
130 -15.163097 5 C s 131 14.671627 5 C px
190 14.320488 7 C py 275 -11.928481 10 C s
14 10.570644 1 C s 188 9.869451 7 C s
Vector 97 Occ=0.000000D+00 E= 2.495130D-01
MO Center= 7.7D-01, 2.3D-01, -2.0D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -32.582355 8 C s 159 31.904590 6 C s
188 28.774388 7 C s 304 -28.656883 11 C s
14 -24.222809 1 C s 219 -22.650432 8 C py
43 20.217201 2 C s 189 18.077203 7 C px
246 -16.148747 9 C s 190 -15.210071 7 C py
Vector 98 Occ=0.000000D+00 E= 2.535328D-01
MO Center= 1.3D+00, 2.0D-01, 3.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 37.684863 8 C s 159 -31.754815 6 C s
189 -22.389490 7 C px 219 18.144699 8 C py
304 16.909818 11 C s 190 15.241875 7 C py
275 -13.141691 10 C s 131 12.035169 5 C px
188 -11.290547 7 C s 161 -10.956673 6 C py
Vector 99 Occ=0.000000D+00 E= 2.602086D-01
MO Center= 5.4D-01, -2.3D-03, 1.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 -45.002700 11 C s 188 43.410620 7 C s
219 -19.151666 8 C py 247 -17.053849 9 C px
277 -16.152799 10 C py 159 15.895612 6 C s
14 13.614522 1 C s 246 -12.721641 9 C s
248 -11.152089 9 C py 306 -10.080193 11 C py
Vector 100 Occ=0.000000D+00 E= 2.663975D-01
MO Center= 2.5D-01, -2.7D-01, -1.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 47.627597 7 C s 304 -42.011665 11 C s
217 34.393827 8 C s 160 -19.829765 6 C px
130 -16.323148 5 C s 132 -14.185158 5 C py
276 -14.253729 10 C px 248 -14.054729 9 C py
277 -13.638066 10 C py 247 -13.425283 9 C px
Vector 101 Occ=0.000000D+00 E= 2.729394D-01
MO Center= -1.2D+00, 2.3D-01, -1.7D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 29.803532 8 C s 188 24.880620 7 C s
160 -18.118156 6 C px 130 -16.206717 5 C s
304 -14.926259 11 C s 159 -14.695540 6 C s
131 14.448529 5 C px 43 11.497754 2 C s
189 -10.513443 7 C px 248 -9.831273 9 C py
Vector 102 Occ=0.000000D+00 E= 2.832559D-01
MO Center= 7.4D-01, 1.4D+00, 4.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 17.089721 7 C s 304 -16.851882 11 C s
131 11.453875 5 C px 43 11.188021 2 C s
160 -11.219810 6 C px 190 -11.209390 7 C py
130 -10.305056 5 C s 421 8.893287 18 H s
217 8.485342 8 C s 246 -7.882094 9 C s
Vector 103 Occ=0.000000D+00 E= 2.891957D-01
MO Center= 5.1D-01, -6.6D-01, 3.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 15.031327 7 C s 160 -13.434568 6 C px
131 11.915577 5 C px 217 10.367511 8 C s
304 -10.188323 11 C s 130 -9.404525 5 C s
246 -7.893518 9 C s 247 -7.839660 9 C px
441 6.682498 20 H s 14 -6.357721 1 C s
Vector 104 Occ=0.000000D+00 E= 2.912869D-01
MO Center= -5.7D-01, -3.8D-01, -7.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.514352 2 C s 14 -12.377253 1 C s
39 6.331474 2 C s 44 -4.971541 2 C px
72 -4.320833 3 O s 101 -4.264380 4 O s
15 -3.931241 1 C px 277 3.236300 10 C py
304 2.488948 11 C s 391 -2.408599 15 H s
Vector 105 Occ=0.000000D+00 E= 3.018706D-01
MO Center= -7.3D-01, 2.1D-01, -3.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 7.923898 8 C s 159 -6.676203 6 C s
218 -6.385647 8 C px 160 -6.277979 6 C px
131 5.902543 5 C px 247 4.777286 9 C px
43 4.543353 2 C s 219 4.149632 8 C py
248 -4.024568 9 C py 275 -3.621610 10 C s
Vector 106 Occ=0.000000D+00 E= 3.086046D-01
MO Center= -4.4D-01, -1.3D+00, 2.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 26.479056 1 C s 43 -15.687925 2 C s
159 -14.794528 6 C s 188 -12.120880 7 C s
217 11.977144 8 C s 44 11.501256 2 C px
190 9.181582 7 C py 247 8.404610 9 C px
219 8.304647 8 C py 304 8.169915 11 C s
Vector 107 Occ=0.000000D+00 E= 3.110397D-01
MO Center= 4.6D-01, -2.2D-01, 2.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 43.716891 8 C s 159 -29.597905 6 C s
189 -21.516747 7 C px 160 -17.391961 6 C px
161 -14.578105 6 C py 190 13.311339 7 C py
275 -13.025120 10 C s 219 10.612738 8 C py
130 -10.359730 5 C s 248 -9.959414 9 C py
Vector 108 Occ=0.000000D+00 E= 3.126739D-01
MO Center= 3.0D-01, -1.8D+00, -4.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.912331 1 C s 306 -5.291302 11 C py
304 -5.215863 11 C s 190 -5.061043 7 C py
218 5.003443 8 C px 160 3.747112 6 C px
132 -3.494322 5 C py 159 3.444045 6 C s
188 3.378295 7 C s 248 -3.349999 9 C py
Vector 109 Occ=0.000000D+00 E= 3.174040D-01
MO Center= -8.2D-01, 5.4D-01, -5.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 23.883832 8 C s 14 22.540975 1 C s
43 -17.776116 2 C s 160 -14.235946 6 C px
159 -12.853918 6 C s 304 -9.873226 11 C s
188 9.784093 7 C s 218 -8.314297 8 C px
189 -7.570686 7 C px 130 -7.531614 5 C s
Vector 110 Occ=0.000000D+00 E= 3.212310D-01
MO Center= -5.4D-01, -9.3D-01, 2.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 10.849376 8 C s 159 -8.463411 6 C s
218 -7.469961 8 C px 160 -7.413965 6 C px
304 7.274351 11 C s 276 -6.179477 10 C px
362 -5.828083 13 O s 247 5.118424 9 C px
101 -5.000728 4 O s 189 -4.782007 7 C px
Vector 111 Occ=0.000000D+00 E= 3.243527D-01
MO Center= -4.7D-01, 7.4D-01, -2.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 29.561782 1 C s 43 -28.874651 2 C s
159 14.645192 6 C s 217 -13.327439 8 C s
218 10.826072 8 C px 160 9.958847 6 C px
131 -9.436011 5 C px 275 8.200014 10 C s
277 -8.065964 10 C py 190 -7.992928 7 C py
Vector 112 Occ=0.000000D+00 E= 3.303149D-01
MO Center= 6.7D-01, -7.8D-01, -2.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 35.413785 8 C s 160 -19.968712 6 C px
159 -19.201186 6 C s 43 -18.411878 2 C s
189 -13.594836 7 C px 218 -13.086141 8 C px
14 11.166676 1 C s 188 10.681702 7 C s
130 -8.646645 5 C s 275 -8.025818 10 C s
Vector 113 Occ=0.000000D+00 E= 3.396539D-01
MO Center= 1.1D-01, 2.9D-01, 3.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 21.590891 1 C s 217 -15.081690 8 C s
188 -14.474405 7 C s 160 12.777450 6 C px
304 12.379043 11 C s 132 11.932096 5 C py
43 -10.889901 2 C s 276 9.810026 10 C px
44 9.074317 2 C px 411 8.612047 17 H s
Vector 114 Occ=0.000000D+00 E= 3.419121D-01
MO Center= 5.3D-01, 4.5D-01, -7.6D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.494563 1 C s 44 10.802628 2 C px
248 -9.057366 9 C py 304 -8.762409 11 C s
43 -7.180257 2 C s 131 6.527620 5 C px
190 -6.451115 7 C py 217 6.341381 8 C s
161 5.971829 6 C py 411 -5.331827 17 H s
Vector 115 Occ=0.000000D+00 E= 3.539225D-01
MO Center= -4.3D-01, -3.3D-02, 6.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.339149 4 O s 131 7.716831 5 C px
276 -6.079765 10 C px 247 5.966370 9 C px
218 -5.869208 8 C px 441 -4.283327 20 H s
132 -3.940798 5 C py 431 3.520639 19 H s
184 -2.988998 7 C s 305 2.875297 11 C px
Vector 116 Occ=0.000000D+00 E= 3.553643D-01
MO Center= -3.1D-01, -3.2D-01, -4.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -17.360738 2 C s 14 17.152809 1 C s
217 -13.137024 8 C s 159 12.045216 6 C s
190 -10.446540 7 C py 362 -7.401109 13 O s
277 -7.218612 10 C py 305 -6.623564 11 C px
275 6.419274 10 C s 160 6.043851 6 C px
Vector 117 Occ=0.000000D+00 E= 3.590504D-01
MO Center= 1.2D+00, -6.1D-01, -3.8D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 23.688892 7 C s 14 -21.193051 1 C s
43 18.610319 2 C s 304 -18.653191 11 C s
217 17.240825 8 C s 248 -11.872920 9 C py
189 -10.569163 7 C px 44 -10.286863 2 C px
130 -9.788578 5 C s 218 7.791442 8 C px
Vector 118 Occ=0.000000D+00 E= 3.646973D-01
MO Center= 1.6D-01, -9.0D-01, 3.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.638253 2 C s 14 -13.564982 1 C s
217 -7.633645 8 C s 190 -7.484782 7 C py
246 -7.301981 9 C s 277 -7.283659 10 C py
188 7.202556 7 C s 101 6.813777 4 O s
130 -5.481503 5 C s 304 -5.339895 11 C s
Vector 119 Occ=0.000000D+00 E= 3.726776D-01
MO Center= 4.0D-01, -6.2D-01, -1.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 21.389626 8 C s 160 -14.036942 6 C px
159 -13.013481 6 C s 247 12.493446 9 C px
362 -12.535143 13 O s 218 -10.718179 8 C px
276 -10.603790 10 C px 219 9.210256 8 C py
304 8.720263 11 C s 441 -8.310942 20 H s
Vector 120 Occ=0.000000D+00 E= 3.832593D-01
MO Center= -4.5D-01, 6.1D-01, -4.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.433778 1 C s 44 11.553222 2 C px
188 -5.748985 7 C s 160 5.600854 6 C px
217 -4.918033 8 C s 271 4.647870 10 C s
43 -3.878222 2 C s 184 -3.441155 7 C s
101 -3.373666 4 O s 102 3.328392 4 O px
Vector 121 Occ=0.000000D+00 E= 3.898870D-01
MO Center= 3.9D-01, 2.7D-01, -1.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 7.701674 5 C px 304 -7.583126 11 C s
218 7.503257 8 C px 44 6.372788 2 C px
271 -6.123542 10 C s 43 5.505258 2 C s
188 5.424921 7 C s 247 -5.424918 9 C px
431 -4.112073 19 H s 130 -3.987093 5 C s
Vector 122 Occ=0.000000D+00 E= 4.013576D-01
MO Center= -1.5D+00, 2.1D-01, 1.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 25.172517 2 C s 14 -21.890278 1 C s
217 -18.734918 8 C s 160 13.210547 6 C px
44 -10.423749 2 C px 159 9.390469 6 C s
362 -9.425641 13 O s 304 8.319401 11 C s
450 7.594517 21 H s 188 -6.634570 7 C s
Vector 123 Occ=0.000000D+00 E= 4.224539D-01
MO Center= 2.0D-01, 3.2D-01, 2.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 17.798573 8 C s 160 -12.489417 6 C px
159 -11.090912 6 C s 190 8.544228 7 C py
44 -8.349553 2 C px 14 -7.492854 1 C s
131 7.228057 5 C px 218 -7.259743 8 C px
188 5.990434 7 C s 276 -5.652292 10 C px
Vector 124 Occ=0.000000D+00 E= 4.278546D-01
MO Center= 2.5D-01, -1.3D+00, 8.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.065192 2 C s 159 -12.292803 6 C s
217 11.558868 8 C s 14 -11.050146 1 C s
304 10.228066 11 C s 219 6.907073 8 C py
189 -6.760363 7 C px 190 6.644845 7 C py
276 6.566814 10 C px 101 6.319273 4 O s
Vector 125 Occ=0.000000D+00 E= 4.347885D-01
MO Center= -1.3D+00, 2.0D-01, -1.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 6.971298 5 C px 277 5.001293 10 C py
10 4.881130 1 C s 160 -4.332823 6 C px
155 -4.252913 6 C s 217 3.903244 8 C s
247 3.687132 9 C px 39 3.481926 2 C s
304 3.456182 11 C s 72 -3.227646 3 O s
Vector 126 Occ=0.000000D+00 E= 4.414835D-01
MO Center= 3.9D-02, -3.7D-02, 1.9D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 17.686543 8 C s 188 12.396743 7 C s
160 -10.516372 6 C px 43 -10.091338 2 C s
130 -9.372842 5 C s 159 -9.015309 6 C s
277 -8.988123 10 C py 14 8.314092 1 C s
304 -8.118997 11 C s 126 6.723696 5 C s
Vector 127 Occ=0.000000D+00 E= 4.502591D-01
MO Center= -1.3D+00, 8.0D-01, -1.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 -7.800524 11 C s 188 7.597433 7 C s
72 6.062662 3 O s 131 5.985838 5 C px
217 5.559946 8 C s 10 -5.258668 1 C s
242 -5.264434 9 C s 248 -4.978285 9 C py
362 4.635321 13 O s 160 -4.275228 6 C px
Vector 128 Occ=0.000000D+00 E= 4.545143D-01
MO Center= 8.4D-01, 8.4D-01, 2.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 13.150894 11 C s 188 -10.613115 7 C s
242 6.179168 9 C s 217 -6.143956 8 C s
247 6.049342 9 C px 132 5.058223 5 C py
130 4.669823 5 C s 219 4.516422 8 C py
160 4.436124 6 C px 248 4.390759 9 C py
Vector 129 Occ=0.000000D+00 E= 4.773133D-01
MO Center= 7.2D-02, 5.9D-01, -1.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.099188 1 C s 217 -7.153264 8 C s
43 -7.117546 2 C s 160 4.778420 6 C px
189 4.726887 7 C px 277 -4.162170 10 C py
155 4.090296 6 C s 72 3.906205 3 O s
304 -3.901530 11 C s 159 3.685389 6 C s
Vector 130 Occ=0.000000D+00 E= 4.777451D-01
MO Center= -2.0D-01, 5.9D-02, 1.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.065250 2 C s 14 -10.776648 1 C s
217 -9.549974 8 C s 160 7.766028 6 C px
155 5.691907 6 C s 131 -5.490944 5 C px
72 -5.452204 3 O s 159 5.125324 6 C s
305 4.523265 11 C px 333 -4.371921 12 O s
Vector 131 Occ=0.000000D+00 E= 4.869071D-01
MO Center= 1.1D-01, 2.3D-01, 1.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -29.786057 2 C s 14 29.188568 1 C s
217 25.581926 8 C s 160 -13.143002 6 C px
159 -10.951516 6 C s 44 10.455697 2 C px
188 10.372892 7 C s 304 -9.185158 11 C s
126 8.213299 5 C s 189 -7.114520 7 C px
Vector 132 Occ=0.000000D+00 E= 4.972800D-01
MO Center= 1.4D+00, -1.1D-01, 2.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 15.113899 11 C s 43 14.115799 2 C s
14 -10.932774 1 C s 188 -10.839326 7 C s
300 8.206303 11 C s 247 6.145913 9 C px
131 5.878336 5 C px 333 -5.680036 12 O s
126 -5.593741 5 C s 132 4.975167 5 C py
Vector 133 Occ=0.000000D+00 E= 5.047029D-01
MO Center= 5.4D-01, 3.5D-01, 3.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 20.323498 8 C s 159 -17.702554 6 C s
43 -10.995510 2 C s 300 10.497112 11 C s
14 9.926442 1 C s 189 -9.050087 7 C px
190 7.921663 7 C py 219 7.702322 8 C py
304 7.725932 11 C s 160 -7.414670 6 C px
Vector 134 Occ=0.000000D+00 E= 5.080075D-01
MO Center= -2.8D-01, 3.1D-01, 1.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.442702 1 C s 43 -9.955360 2 C s
217 8.764678 8 C s 126 -8.058396 5 C s
159 -5.676807 6 C s 161 -5.576201 6 C py
190 5.401307 7 C py 277 -4.669357 10 C py
44 4.135024 2 C px 188 3.948586 7 C s
Vector 135 Occ=0.000000D+00 E= 5.169542D-01
MO Center= -4.8D-01, 6.6D-01, 1.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 22.004496 7 C s 304 -15.113250 11 C s
217 12.486909 8 C s 14 -10.855764 1 C s
43 9.830696 2 C s 160 -9.703009 6 C px
130 -9.611092 5 C s 131 8.542119 5 C px
10 -7.973261 1 C s 246 -7.815928 9 C s
Vector 136 Occ=0.000000D+00 E= 5.336144D-01
MO Center= 1.5D+00, 3.2D-01, 2.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 12.653624 9 C s 213 -9.513112 8 C s
184 7.252585 7 C s 271 -7.051908 10 C s
155 -6.446486 6 C s 101 6.275948 4 O s
131 6.173449 5 C px 190 -5.644500 7 C py
218 5.491445 8 C px 160 -5.187235 6 C px
Vector 137 Occ=0.000000D+00 E= 5.372402D-01
MO Center= -2.4D-01, 2.4D-01, 3.5D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 16.122089 11 C s 188 -13.326126 7 C s
39 8.164518 2 C s 219 6.845887 8 C py
14 -6.079270 1 C s 247 5.689939 9 C px
159 -5.313108 6 C s 10 -4.853884 1 C s
246 4.187468 9 C s 132 4.163925 5 C py
Vector 138 Occ=0.000000D+00 E= 5.469607D-01
MO Center= -1.7D+00, 2.9D-01, -2.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 8.058162 7 C s 304 -7.966747 11 C s
10 -6.187496 1 C s 159 5.309749 6 C s
219 -4.337902 8 C py 300 -3.683380 11 C s
247 -3.612705 9 C px 11 2.894165 1 C px
246 -2.809962 9 C s 189 2.745323 7 C px
Vector 139 Occ=0.000000D+00 E= 5.534980D-01
MO Center= -2.5D-01, 6.2D-01, -2.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.627719 1 C s 14 -5.840138 1 C s
131 -5.098475 5 C px 184 -4.085350 7 C s
44 -3.994103 2 C px 126 -3.852535 5 C s
217 -3.738839 8 C s 43 3.461279 2 C s
130 3.242925 5 C s 155 3.188868 6 C s
Vector 140 Occ=0.000000D+00 E= 5.542211D-01
MO Center= -2.2D+00, 7.3D-01, 5.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 -9.788307 11 C s 188 9.643268 7 C s
159 5.745340 6 C s 219 -4.747002 8 C py
39 -4.367485 2 C s 247 -4.091696 9 C px
10 4.070106 1 C s 380 -3.425346 14 H s
275 3.387078 10 C s 248 -3.323788 9 C py
Vector 141 Occ=0.000000D+00 E= 5.616026D-01
MO Center= -3.2D-02, 3.3D-01, 2.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 21.387315 8 C s 159 -16.682243 6 C s
39 -11.360842 2 C s 189 -10.383584 7 C px
14 8.065477 1 C s 275 -7.029985 10 C s
300 6.915439 11 C s 190 6.878914 7 C py
219 6.889073 8 C py 161 -6.661210 6 C py
Vector 142 Occ=0.000000D+00 E= 5.655139D-01
MO Center= 1.1D+00, 4.9D-01, 6.3D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 14.981231 11 C s 188 -11.284999 7 C s
14 -8.447135 1 C s 159 -8.382523 6 C s
219 7.067344 8 C py 217 5.834923 8 C s
10 -5.707333 1 C s 44 -5.362704 2 C px
189 -5.165592 7 C px 246 5.165522 9 C s
Vector 143 Occ=0.000000D+00 E= 5.782167D-01
MO Center= -1.3D+00, 4.5D-01, 6.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 21.807217 8 C s 39 14.151893 2 C s
188 11.203684 7 C s 159 -10.899964 6 C s
160 -10.558235 6 C px 189 -8.607835 7 C px
161 -7.945551 6 C py 14 -6.855762 1 C s
450 -6.529423 21 H s 10 -6.438287 1 C s
Vector 144 Occ=0.000000D+00 E= 5.840754D-01
MO Center= -1.2D+00, 7.0D-01, -9.3D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.841823 1 C s 126 7.806545 5 C s
217 -7.483236 8 C s 39 -6.102983 2 C s
44 5.333645 2 C px 159 5.301581 6 C s
277 -5.084342 10 C py 190 -4.448647 7 C py
219 -3.558229 8 C py 189 3.453179 7 C px
Vector 145 Occ=0.000000D+00 E= 5.986502D-01
MO Center= 6.7D-01, 1.1D+00, 2.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 12.003992 7 C s 43 11.635889 2 C s
304 -11.571333 11 C s 14 -10.620072 1 C s
155 10.004484 6 C s 184 -9.559834 7 C s
159 6.572994 6 C s 213 6.406553 8 C s
219 -5.792472 8 C py 271 -5.495111 10 C s
Vector 146 Occ=0.000000D+00 E= 6.071496D-01
MO Center= 4.9D-01, 4.0D-01, 2.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 6.712724 11 C s 43 5.568870 2 C s
217 5.576270 8 C s 131 5.364427 5 C px
44 4.638955 2 C px 304 -3.890124 11 C s
218 3.312429 8 C px 160 -3.181919 6 C px
132 -3.067936 5 C py 410 -2.732815 17 H s
Vector 147 Occ=0.000000D+00 E= 6.129725D-01
MO Center= 5.2D-01, 2.5D-01, 5.3D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.405244 1 C s 39 5.341101 2 C s
300 -5.358027 11 C s 43 -4.930372 2 C s
44 4.918353 2 C px 242 4.817333 9 C s
184 -4.792842 7 C s 159 -4.539642 6 C s
126 -4.194198 5 C s 218 -3.910339 8 C px
Vector 148 Occ=0.000000D+00 E= 6.254374D-01
MO Center= 1.3D+00, 7.3D-01, 2.0D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 11.418484 8 C s 159 -9.573006 6 C s
43 -7.322562 2 C s 213 -6.823430 8 C s
304 6.272876 11 C s 219 5.444419 8 C py
189 -5.402652 7 C px 39 -5.224712 2 C s
126 -5.218143 5 C s 184 5.164571 7 C s
Vector 149 Occ=0.000000D+00 E= 6.324331D-01
MO Center= 4.8D-01, 1.9D-01, 3.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.646079 1 C s 43 -11.488619 2 C s
213 -10.853804 8 C s 217 10.792298 8 C s
184 8.851448 7 C s 242 7.462896 9 C s
160 -7.076033 6 C px 450 -6.862286 21 H s
271 -5.668446 10 C s 155 5.410792 6 C s
Vector 150 Occ=0.000000D+00 E= 6.363349D-01
MO Center= -9.5D-02, 2.2D-01, 8.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.434605 1 C s 14 8.178149 1 C s
126 7.878595 5 C s 184 7.068999 7 C s
39 -6.576257 2 C s 155 -6.477536 6 C s
300 4.896074 11 C s 43 -4.752183 2 C s
159 -4.260814 6 C s 213 -4.237755 8 C s
Vector 151 Occ=0.000000D+00 E= 6.400418D-01
MO Center= 3.2D-01, 1.7D-01, 6.8D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.380177 1 C s 43 -13.169511 2 C s
304 -10.492855 11 C s 188 10.404437 7 C s
300 -7.135910 11 C s 217 6.978972 8 C s
39 -6.370041 2 C s 44 5.142974 2 C px
450 -5.045912 21 H s 362 4.974766 13 O s
Vector 152 Occ=0.000000D+00 E= 6.443170D-01
MO Center= 1.2D+00, 8.0D-01, 5.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 11.735580 11 C s 131 9.621216 5 C px
159 -9.368868 6 C s 190 9.363048 7 C py
247 7.867423 9 C px 188 -7.248587 7 C s
218 -6.872062 8 C px 160 -6.448773 6 C px
43 5.675886 2 C s 217 5.433118 8 C s
Vector 153 Occ=0.000000D+00 E= 6.493746D-01
MO Center= 2.6D-01, 3.3D-01, 1.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.901177 1 C s 43 -13.407681 2 C s
159 11.898051 6 C s 304 -11.923165 11 C s
217 -10.712133 8 C s 190 -10.413861 7 C py
160 8.104004 6 C px 10 6.825362 1 C s
213 6.752284 8 C s 155 -6.693983 6 C s
Vector 154 Occ=0.000000D+00 E= 6.565342D-01
MO Center= -1.0D+00, 6.0D-01, -1.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 26.666223 1 C s 43 -17.672143 2 C s
217 9.775531 8 C s 159 -9.331102 6 C s
44 8.158376 2 C px 188 -7.802619 7 C s
190 7.531927 7 C py 10 7.386415 1 C s
304 6.633872 11 C s 160 -5.913255 6 C px
Vector 155 Occ=0.000000D+00 E= 6.706997D-01
MO Center= 1.3D+00, 1.0D+00, 2.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 10.488585 8 C px 14 9.420774 1 C s
161 -9.274917 6 C py 184 -7.403685 7 C s
304 -7.014672 11 C s 188 6.446888 7 C s
242 6.292943 9 C s 247 -6.154076 9 C px
43 -5.494305 2 C s 277 -5.287761 10 C py
Vector 156 Occ=0.000000D+00 E= 6.734225D-01
MO Center= 6.8D-01, -3.2D-02, -4.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 12.644192 8 C s 43 12.532552 2 C s
14 -10.910810 1 C s 159 -7.341042 6 C s
189 -7.188828 7 C px 160 -6.603176 6 C px
248 -5.865632 9 C py 131 5.585932 5 C px
242 5.571533 9 C s 126 -5.506078 5 C s
Vector 157 Occ=0.000000D+00 E= 6.766838D-01
MO Center= 1.0D+00, -1.5D-01, 2.2D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.598114 1 C s 217 12.818208 8 C s
159 -9.891382 6 C s 39 -9.726535 2 C s
219 9.332460 8 C py 189 -8.880196 7 C px
126 -7.916558 5 C s 43 -7.787004 2 C s
131 7.350641 5 C px 247 7.383876 9 C px
Vector 158 Occ=0.000000D+00 E= 6.785776D-01
MO Center= 3.9D-01, 6.8D-01, -2.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 17.402937 8 C s 159 -12.765658 6 C s
213 -11.411689 8 C s 189 -9.631044 7 C px
155 6.108626 6 C s 160 -5.635922 6 C px
132 -5.446691 5 C py 219 5.433361 8 C py
39 5.215840 2 C s 275 -5.055761 10 C s
Vector 159 Occ=0.000000D+00 E= 6.928081D-01
MO Center= 1.1D+00, 4.6D-02, 2.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 14.057066 5 C s 188 10.361395 7 C s
242 9.297587 9 C s 300 9.211668 11 C s
248 -8.306534 9 C py 184 -7.771298 7 C s
43 -7.163817 2 C s 304 -7.012564 11 C s
218 -6.815349 8 C px 276 -6.537214 10 C px
Vector 160 Occ=0.000000D+00 E= 6.947238D-01
MO Center= 6.2D-01, 5.6D-01, -8.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.406648 1 C s 43 -12.620408 2 C s
155 6.817496 6 C s 44 5.547618 2 C px
213 -4.798973 8 C s 131 -4.632650 5 C px
161 4.404580 6 C py 184 -4.099197 7 C s
218 -4.063730 8 C px 217 -3.884942 8 C s
Vector 161 Occ=0.000000D+00 E= 7.025466D-01
MO Center= 7.7D-01, 7.0D-01, 2.1D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -6.340462 8 C s 155 5.797099 6 C s
126 -4.822889 5 C s 271 4.403963 10 C s
131 -4.330927 5 C px 450 4.148663 21 H s
39 -4.097846 2 C s 188 -3.802085 7 C s
300 -3.760318 11 C s 10 3.537087 1 C s
Vector 162 Occ=0.000000D+00 E= 7.092509D-01
MO Center= 9.2D-01, -2.0D-01, 3.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 16.573987 11 C s 362 -9.829755 13 O s
242 9.690087 9 C s 271 -9.697393 10 C s
184 -9.532362 7 C s 450 6.795788 21 H s
277 -5.757066 10 C py 190 -5.207279 7 C py
126 -4.471205 5 C s 217 -4.331450 8 C s
Vector 163 Occ=0.000000D+00 E= 7.190519D-01
MO Center= 1.2D+00, 6.0D-02, 1.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 18.685094 8 C s 160 -15.118607 6 C px
188 14.467984 7 C s 213 -10.654980 8 C s
304 -10.641546 11 C s 130 -10.028194 5 C s
300 -9.564019 11 C s 276 -8.820480 10 C px
159 -8.444312 6 C s 218 -8.402185 8 C px
Vector 164 Occ=0.000000D+00 E= 7.254958D-01
MO Center= 4.2D-02, 1.4D-01, -8.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.362063 2 C s 126 5.076861 5 C s
271 5.040123 10 C s 131 4.413034 5 C px
155 -4.401062 6 C s 362 4.378395 13 O s
184 3.967612 7 C s 217 3.779568 8 C s
450 -3.446408 21 H s 10 -3.413379 1 C s
Vector 165 Occ=0.000000D+00 E= 7.416170D-01
MO Center= -3.1D-01, 4.1D-02, 2.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.813191 1 C s 43 -9.135057 2 C s
304 -8.404101 11 C s 188 6.810230 7 C s
10 -6.117535 1 C s 271 5.975242 10 C s
242 -5.704329 9 C s 217 5.146700 8 C s
362 4.714927 13 O s 160 -4.456942 6 C px
Vector 166 Occ=0.000000D+00 E= 7.523254D-01
MO Center= 6.3D-01, -1.2D-01, -7.2D-03, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.802941 2 C s 131 7.218275 5 C px
271 -6.080861 10 C s 155 5.351204 6 C s
10 -4.085262 1 C s 242 -3.951426 9 C s
130 -3.768936 5 C s 159 -3.745403 6 C s
217 3.725801 8 C s 301 3.677564 11 C px
Vector 167 Occ=0.000000D+00 E= 7.559410D-01
MO Center= 1.1D+00, -7.7D-02, 1.3D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.025969 1 C s 43 -6.948352 2 C s
217 -6.204057 8 C s 271 -5.422361 10 C s
450 5.086055 21 H s 160 4.883853 6 C px
188 -3.644270 7 C s 159 2.999545 6 C s
302 3.008291 11 C py 44 2.842077 2 C px
Vector 168 Occ=0.000000D+00 E= 7.644270D-01
MO Center= 4.4D-01, -8.7D-01, 2.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 8.546726 11 C s 188 -7.846180 7 C s
14 7.709100 1 C s 302 -7.503423 11 C py
184 6.372980 7 C s 273 -6.008639 10 C py
272 -5.578667 10 C px 43 -5.412427 2 C s
243 -5.062931 9 C px 215 -4.436183 8 C py
Vector 169 Occ=0.000000D+00 E= 7.745628D-01
MO Center= -6.5D-01, 1.5D-01, 1.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 20.780970 8 C s 159 -13.877297 6 C s
10 -13.461192 1 C s 160 -13.079615 6 C px
190 9.682688 7 C py 39 8.714987 2 C s
304 8.295197 11 C s 218 -8.033986 8 C px
189 -7.611011 7 C px 219 7.479011 8 C py
Vector 170 Occ=0.000000D+00 E= 7.845103D-01
MO Center= -5.5D-01, 3.9D-01, 8.5D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 8.750241 7 C s 304 -8.243152 11 C s
126 7.929699 5 C s 242 7.926027 9 C s
271 -7.126634 10 C s 213 -5.412309 8 C s
132 -5.220208 5 C py 190 -5.245067 7 C py
276 -5.017472 10 C px 39 -4.955721 2 C s
Vector 171 Occ=0.000000D+00 E= 8.007502D-01
MO Center= 1.3D+00, 6.9D-01, 2.8D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.659916 5 C s 242 10.543550 9 C s
159 9.611553 6 C s 188 8.034397 7 C s
271 -7.987570 10 C s 304 -7.932808 11 C s
184 7.353585 7 C s 39 7.293128 2 C s
155 -7.005841 6 C s 217 -6.307200 8 C s
Vector 172 Occ=0.000000D+00 E= 8.032973D-01
MO Center= 1.0D+00, 2.9D-01, 1.6D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -10.301677 6 C s 126 9.796103 5 C s
271 -8.110459 10 C s 14 -5.777390 1 C s
188 5.506083 7 C s 184 5.444847 7 C s
159 5.244873 6 C s 247 -5.117065 9 C px
213 -4.753439 8 C s 304 -4.774741 11 C s
Vector 173 Occ=0.000000D+00 E= 8.226579D-01
MO Center= 5.9D-01, 5.9D-01, 2.1D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 17.706816 8 C s 126 13.246994 5 C s
159 -10.467013 6 C s 160 -10.445075 6 C px
101 -9.980043 4 O s 39 8.556452 2 C s
189 -8.120495 7 C px 10 -6.749359 1 C s
271 -6.734312 10 C s 14 -6.659725 1 C s
Vector 174 Occ=0.000000D+00 E= 8.407743D-01
MO Center= -4.9D-01, 8.6D-02, 5.7D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -9.553915 10 C s 101 8.833231 4 O s
217 8.659421 8 C s 160 -5.586051 6 C px
39 -5.500264 2 C s 10 4.345494 1 C s
43 -4.214176 2 C s 185 4.184361 7 C px
41 4.087243 2 C py 156 3.959325 6 C px
Vector 175 Occ=0.000000D+00 E= 8.612405D-01
MO Center= -1.1D+00, 1.5D-01, 3.0D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.162985 2 C s 14 -6.706404 1 C s
188 5.630448 7 C s 10 5.235631 1 C s
300 -4.106540 11 C s 304 -3.896093 11 C s
40 3.538496 2 C px 271 3.431976 10 C s
242 -3.187720 9 C s 450 -2.932468 21 H s
Vector 176 Occ=0.000000D+00 E= 8.664077D-01
MO Center= -5.6D-02, -3.1D-01, 1.7D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 14.582512 8 C s 188 12.118171 7 C s
304 -10.327542 11 C s 43 -10.269458 2 C s
39 -9.343087 2 C s 160 -8.956506 6 C px
362 8.914289 13 O s 301 7.322193 11 C px
10 6.926949 1 C s 300 -4.890076 11 C s
Vector 177 Occ=0.000000D+00 E= 8.746259D-01
MO Center= -1.9D+00, 4.9D-02, -9.0D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.499956 2 C s 10 5.981870 1 C s
450 5.721649 21 H s 101 -5.432446 4 O s
14 -5.290609 1 C s 362 -4.944761 13 O s
131 4.780971 5 C px 155 3.765431 6 C s
40 3.507497 2 C px 104 3.304656 4 O pz
Vector 178 Occ=0.000000D+00 E= 8.870280D-01
MO Center= -1.1D+00, 2.9D-01, -5.2D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 -8.192683 10 C px 128 8.006566 5 C py
217 6.575131 8 C s 155 -6.509780 6 C s
242 5.631079 9 C s 159 -4.924910 6 C s
304 4.593805 11 C s 300 4.504976 11 C s
160 -4.030450 6 C px 184 3.821582 7 C s
Vector 179 Occ=0.000000D+00 E= 8.920286D-01
MO Center= 3.9D-01, -4.3D-01, 2.5D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -5.358147 8 C s 155 5.243807 6 C s
14 4.894674 1 C s 159 3.825090 6 C s
160 3.812630 6 C px 271 3.685442 10 C s
126 -3.598182 5 C s 128 -3.508072 5 C py
301 3.464136 11 C px 44 3.378644 2 C px
Vector 180 Occ=0.000000D+00 E= 8.992823D-01
MO Center= 6.9D-01, 2.4D-01, 1.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 14.322745 10 C s 155 -8.311974 6 C s
300 -7.664897 11 C s 126 5.566823 5 C s
242 -5.314097 9 C s 243 5.207500 9 C px
273 -4.737488 10 C py 301 -4.714995 11 C px
131 -4.139024 5 C px 186 -4.075539 7 C py
Vector 181 Occ=0.000000D+00 E= 9.387196D-01
MO Center= 1.9D-01, 2.0D-01, 1.7D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 10.071002 8 C s 271 9.415658 10 C s
14 7.775178 1 C s 155 -7.777198 6 C s
43 -6.934980 2 C s 39 -6.548552 2 C s
128 5.853352 5 C py 188 5.370499 7 C s
101 5.338542 4 O s 160 -5.227439 6 C px
Vector 182 Occ=0.000000D+00 E= 9.558082D-01
MO Center= -8.1D-01, -4.8D-02, 8.4D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 7.399128 8 C s 188 6.519737 7 C s
160 -5.825631 6 C px 131 5.403792 5 C px
304 -4.618771 11 C s 101 -4.219104 4 O s
130 -4.058173 5 C s 276 -3.881086 10 C px
132 -3.669050 5 C py 242 3.590376 9 C s
Vector 183 Occ=0.000000D+00 E= 9.586421D-01
MO Center= 2.5D-01, 3.3D-01, 2.1D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.494942 4 O s 272 5.692154 10 C px
242 -5.614998 9 C s 14 5.385902 1 C s
243 5.088765 9 C px 128 -4.916270 5 C py
156 -4.826685 6 C px 127 4.502485 5 C px
214 -4.322197 8 C px 304 -4.203408 11 C s
Vector 184 Occ=0.000000D+00 E= 9.682795D-01
MO Center= -3.5D-01, 5.4D-01, 2.6D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.637407 5 C s 273 -7.529604 10 C py
127 6.755009 5 C px 271 -5.938973 10 C s
272 5.057150 10 C px 128 -4.896471 5 C py
188 4.397004 7 C s 362 -4.402836 13 O s
304 -3.636558 11 C s 450 3.429903 21 H s
Vector 185 Occ=0.000000D+00 E= 9.823655D-01
MO Center= 5.4D-01, 3.0D-01, 1.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -7.580801 9 C s 126 7.464307 5 C s
272 6.257096 10 C px 217 5.024726 8 C s
213 4.954073 8 C s 243 4.437746 9 C px
101 -3.994718 4 O s 188 3.775805 7 C s
160 -3.694079 6 C px 214 -3.685412 8 C px
Vector 186 Occ=0.000000D+00 E= 9.860491D-01
MO Center= -1.1D-01, 6.1D-01, 1.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.080841 5 C s 43 -7.313594 2 C s
14 6.684619 1 C s 271 -5.851600 10 C s
242 -5.428469 9 C s 128 -5.100853 5 C py
272 5.055040 10 C px 156 -4.131944 6 C px
217 4.114487 8 C s 159 -4.014370 6 C s
Vector 187 Occ=0.000000D+00 E= 1.013368D+00
MO Center= 2.1D-01, -4.1D-01, 1.5D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 10.543864 10 C px 188 7.013592 7 C s
301 -6.214262 11 C px 128 -6.092103 5 C py
101 -5.735509 4 O s 304 -5.670999 11 C s
243 5.629058 9 C px 126 5.385985 5 C s
242 -5.282272 9 C s 362 -5.258450 13 O s
Vector 188 Occ=0.000000D+00 E= 1.025695D+00
MO Center= -1.2D+00, 1.0D-01, 2.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.216891 2 C s 14 -6.843805 1 C s
39 5.032323 2 C s 300 4.492322 11 C s
126 4.361404 5 C s 101 -3.899863 4 O s
272 3.888495 10 C px 159 3.840916 6 C s
304 -3.820190 11 C s 190 -3.782073 7 C py
Vector 189 Occ=0.000000D+00 E= 1.028553D+00
MO Center= 4.4D-01, -2.3D-02, 1.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.162799 7 C s 213 -4.567743 8 C s
271 -4.530865 10 C s 300 4.155991 11 C s
242 4.025418 9 C s 214 3.665286 8 C px
155 -2.984328 6 C s 186 -2.995780 7 C py
243 -2.719848 9 C px 14 -2.392694 1 C s
Vector 190 Occ=0.000000D+00 E= 1.033502D+00
MO Center= -1.8D-01, -3.2D-01, 3.7D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 14.063042 10 C s 184 -9.954776 7 C s
126 -8.025454 5 C s 213 7.445088 8 C s
155 6.347808 6 C s 300 -6.053911 11 C s
304 -5.762811 11 C s 43 -5.491969 2 C s
242 -5.318494 9 C s 186 4.845556 7 C py
Vector 191 Occ=0.000000D+00 E= 1.036985D+00
MO Center= -2.0D-01, 2.9D-01, 7.7D-03, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 11.862043 5 C s 272 10.666328 10 C px
128 -8.690294 5 C py 242 -8.656583 9 C s
273 -8.133946 10 C py 155 6.637315 6 C s
184 -5.773512 7 C s 301 -4.237214 11 C px
243 3.639542 9 C px 186 3.535468 7 C py
Vector 192 Occ=0.000000D+00 E= 1.063930D+00
MO Center= 5.4D-01, 1.4D-01, 4.3D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.107149 5 C s 39 3.834133 2 C s
101 -3.611939 4 O s 300 -3.196293 11 C s
97 -2.595431 4 O s 155 -2.522250 6 C s
217 2.321424 8 C s 333 2.166699 12 O s
273 -2.108152 10 C py 131 1.981370 5 C px
Vector 193 Occ=0.000000D+00 E= 1.066314D+00
MO Center= 1.0D+00, -4.6D-01, 9.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 4.841558 10 C s 300 -3.694557 11 C s
217 3.224721 8 C s 101 -3.138346 4 O s
184 -2.418818 7 C s 243 2.038353 9 C px
10 2.012956 1 C s 362 1.947921 13 O s
245 1.869691 9 C pz 274 -1.863436 10 C pz
Vector 194 Occ=0.000000D+00 E= 1.081521D+00
MO Center= -9.0D-01, -2.6D-01, 1.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 5.799189 5 C px 213 4.471625 8 C s
155 3.221074 6 C s 271 -2.872639 10 C s
184 -2.840496 7 C s 272 -2.813307 10 C px
159 -2.725743 6 C s 160 -2.706734 6 C px
44 2.646614 2 C px 12 2.620424 1 C py
Vector 195 Occ=0.000000D+00 E= 1.090158D+00
MO Center= 9.3D-01, 4.0D-01, 2.3D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.421515 1 C s 43 -8.242774 2 C s
242 6.385782 9 C s 271 -6.395339 10 C s
304 -4.638891 11 C s 44 4.466170 2 C px
126 3.908522 5 C s 155 3.678904 6 C s
358 -3.446270 13 O s 329 -2.504523 12 O s
Vector 196 Occ=0.000000D+00 E= 1.095505D+00
MO Center= 1.6D-01, -9.1D-01, -1.9D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 13.804192 8 C s 242 -11.758056 9 C s
159 -9.898850 6 C s 300 9.751161 11 C s
272 8.034631 10 C px 160 -6.619583 6 C px
189 -6.397813 7 C px 219 4.747297 8 C py
273 4.415130 10 C py 243 4.214936 9 C px
Vector 197 Occ=0.000000D+00 E= 1.100788D+00
MO Center= 2.5D-01, 6.5D-01, -2.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 12.646787 5 C s 155 -7.681347 6 C s
184 6.625276 7 C s 43 -6.224937 2 C s
14 6.141908 1 C s 213 -5.468955 8 C s
271 -5.257390 10 C s 273 -3.695667 10 C py
72 -3.648877 3 O s 44 3.628717 2 C px
Vector 198 Occ=0.000000D+00 E= 1.109279D+00
MO Center= -2.9D-01, 7.6D-01, -2.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.746321 5 C s 271 -5.870757 10 C s
72 -4.453068 3 O s 217 -4.110414 8 C s
184 3.878360 7 C s 14 3.573745 1 C s
155 -3.296327 6 C s 159 3.295577 6 C s
44 2.935100 2 C px 189 2.826660 7 C px
Vector 199 Occ=0.000000D+00 E= 1.118010D+00
MO Center= -9.5D-01, 6.6D-01, -3.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.587284 5 C s 273 -6.546735 10 C py
127 5.912687 5 C px 217 -4.736828 8 C s
159 4.444381 6 C s 300 -4.457480 11 C s
72 4.313571 3 O s 304 -4.051656 11 C s
155 -3.914179 6 C s 188 3.494197 7 C s
Vector 200 Occ=0.000000D+00 E= 1.122441D+00
MO Center= -1.9D-01, 5.2D-01, -4.3D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.232509 5 C s 273 -8.595688 10 C py
271 -8.479427 10 C s 127 8.264852 5 C px
43 -7.901234 2 C s 300 -7.157303 11 C s
155 -6.679004 6 C s 14 6.479707 1 C s
157 4.306042 6 C py 362 -3.040503 13 O s
Vector 201 Occ=0.000000D+00 E= 1.135202D+00
MO Center= -1.3D-01, 1.1D-01, 3.2D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -21.917514 9 C s 213 21.253048 8 C s
184 -18.926006 7 C s 155 17.653287 6 C s
271 14.087011 10 C s 126 -10.619505 5 C s
214 -10.057265 8 C px 244 -8.453635 9 C py
186 8.335748 7 C py 127 -7.867949 5 C px
Vector 202 Occ=0.000000D+00 E= 1.142983D+00
MO Center= -5.6D-01, 1.0D+00, -3.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.956155 7 C s 10 -6.330021 1 C s
155 -6.027494 6 C s 126 5.756692 5 C s
188 4.721820 7 C s 271 -4.622820 10 C s
304 -4.030929 11 C s 213 -3.851212 8 C s
130 -3.518028 5 C s 131 3.461617 5 C px
Vector 203 Occ=0.000000D+00 E= 1.146673D+00
MO Center= -5.3D-02, -1.1D+00, -8.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -15.909015 7 C s 155 15.461241 6 C s
242 -15.257318 9 C s 213 15.036272 8 C s
271 8.491195 10 C s 126 -7.696973 5 C s
214 -7.302674 8 C px 186 6.722291 7 C py
272 5.416459 10 C px 244 -5.154991 9 C py
Vector 204 Occ=0.000000D+00 E= 1.152783D+00
MO Center= -2.7D-01, -9.1D-01, 6.8D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 10.466791 13 O s 217 8.993984 8 C s
304 8.800225 11 C s 159 -8.376965 6 C s
272 -6.438011 10 C px 126 -5.526409 5 C s
271 5.397151 10 C s 128 5.022189 5 C py
189 -4.762914 7 C px 219 4.360021 8 C py
Vector 205 Occ=0.000000D+00 E= 1.164274D+00
MO Center= 4.2D-01, -2.7D-01, -1.0D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 13.407723 11 C s 213 -11.213055 8 C s
155 -11.085861 6 C s 271 -7.946886 10 C s
242 7.853089 9 C s 126 5.720948 5 C s
214 5.349618 8 C px 43 5.193305 2 C s
184 5.151976 7 C s 273 4.588937 10 C py
Vector 206 Occ=0.000000D+00 E= 1.173631D+00
MO Center= -1.5D+00, 5.0D-01, -1.8D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 11.896251 5 C s 242 10.357377 9 C s
213 -8.764508 8 C s 155 -8.266815 6 C s
217 7.239917 8 C s 39 5.607128 2 C s
160 -4.934614 6 C px 271 -4.634744 10 C s
244 4.595020 9 C py 159 -4.270109 6 C s
Vector 207 Occ=0.000000D+00 E= 1.177713D+00
MO Center= 2.6D-01, -1.7D+00, -1.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 10.762784 6 C s 184 -8.496483 7 C s
271 7.638032 10 C s 213 7.033786 8 C s
242 -6.195465 9 C s 333 -6.158916 12 O s
217 5.477273 8 C s 305 5.346765 11 C px
362 4.857849 13 O s 159 -4.339978 6 C s
Vector 208 Occ=0.000000D+00 E= 1.190906D+00
MO Center= -4.5D-01, -4.7D-01, -1.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 15.056631 6 C s 126 -12.197124 5 C s
242 -12.139915 9 C s 213 11.438341 8 C s
184 -11.267296 7 C s 271 9.645393 10 C s
157 -6.567881 6 C py 186 6.203228 7 C py
188 -5.779106 7 C s 214 -5.046843 8 C px
Vector 209 Occ=0.000000D+00 E= 1.197947D+00
MO Center= 2.3D-01, -1.1D+00, -3.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 21.041860 9 C s 155 -19.000714 6 C s
184 16.699556 7 C s 271 -14.471930 10 C s
213 -12.706763 8 C s 126 9.805715 5 C s
127 8.297888 5 C px 272 -8.140023 10 C px
243 -7.115156 9 C px 304 6.930304 11 C s
Vector 210 Occ=0.000000D+00 E= 1.201600D+00
MO Center= 8.7D-01, -2.1D-01, 7.1D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.661097 9 C s 271 -6.659217 10 C s
184 5.885593 7 C s 213 5.030291 8 C s
155 -4.525083 6 C s 156 -4.346938 6 C px
243 -4.358130 9 C px 238 -3.723221 9 C s
273 -3.302285 10 C py 215 -3.097275 8 C py
Vector 211 Occ=0.000000D+00 E= 1.209311D+00
MO Center= -1.7D-02, -1.3D-01, -9.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -11.410499 9 C s 155 10.454647 6 C s
271 -6.518173 10 C s 272 6.464025 10 C px
128 -5.354924 5 C py 39 -5.216990 2 C s
304 -4.585133 11 C s 14 -4.532100 1 C s
43 4.426653 2 C s 126 -4.348179 5 C s
Vector 212 Occ=0.000000D+00 E= 1.221501D+00
MO Center= -1.3D+00, 6.8D-01, -2.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.373107 1 C s 43 -12.326923 2 C s
217 9.024296 8 C s 126 7.932477 5 C s
184 7.802532 7 C s 271 -6.292488 10 C s
273 -5.399791 10 C py 128 -5.222755 5 C py
159 -4.661566 6 C s 68 -4.527322 3 O s
Vector 213 Occ=0.000000D+00 E= 1.227005D+00
MO Center= 4.5D-01, 4.6D-01, 1.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 22.933832 5 C s 213 -23.035780 8 C s
184 17.642608 7 C s 273 -10.355103 10 C py
242 9.468645 9 C s 214 8.265593 8 C px
186 -8.030048 7 C py 244 7.969813 9 C py
271 -7.578408 10 C s 155 -6.910379 6 C s
Vector 214 Occ=0.000000D+00 E= 1.237421D+00
MO Center= -4.1D-01, 6.3D-01, 3.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.718925 1 C s 300 -8.599507 11 C s
126 7.766027 5 C s 43 -6.297114 2 C s
217 5.815910 8 C s 271 5.311857 10 C s
184 -5.019387 7 C s 44 4.841078 2 C px
213 -4.467605 8 C s 185 3.836002 7 C px
Vector 215 Occ=0.000000D+00 E= 1.237844D+00
MO Center= -4.7D-01, 2.3D-01, -6.9D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 25.105775 10 C s 126 -21.809565 5 C s
213 20.926833 8 C s 184 -20.502047 7 C s
155 17.801569 6 C s 242 -16.386071 9 C s
214 -9.020338 8 C px 127 -7.537322 5 C px
186 7.269386 7 C py 244 -7.255577 9 C py
Vector 216 Occ=0.000000D+00 E= 1.252325D+00
MO Center= -2.4D-01, 3.8D-01, -1.1D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 17.091272 5 C s 273 -13.739441 10 C py
300 -12.141183 11 C s 155 -9.373564 6 C s
213 -8.700116 8 C s 127 8.151269 5 C px
242 7.124218 9 C s 39 -6.959000 2 C s
302 -6.303707 11 C py 188 6.225773 7 C s
Vector 217 Occ=0.000000D+00 E= 1.269888D+00
MO Center= -4.2D-01, -1.5D-02, 3.1D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.690466 8 C s 126 5.015187 5 C s
217 -4.730778 8 C s 159 4.287648 6 C s
450 -4.204179 21 H s 10 -3.935531 1 C s
304 -3.840859 11 C s 300 -3.552154 11 C s
128 -3.414698 5 C py 188 2.996435 7 C s
Vector 218 Occ=0.000000D+00 E= 1.275469D+00
MO Center= 4.4D-01, 5.9D-01, 1.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 12.104245 7 C s 155 -8.904958 6 C s
271 -7.500232 10 C s 14 7.023851 1 C s
10 5.859058 1 C s 156 -5.670528 6 C px
188 -5.593270 7 C s 217 -5.459365 8 C s
185 -4.612791 7 C px 127 4.365132 5 C px
Vector 219 Occ=0.000000D+00 E= 1.287025D+00
MO Center= 2.1D-01, 4.6D-01, 2.2D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.270458 1 C s 242 8.096421 9 C s
217 -4.997695 8 C s 43 -4.972404 2 C s
44 4.971915 2 C px 155 -4.935941 6 C s
215 4.368768 8 C py 127 3.903414 5 C px
185 -3.798086 7 C px 39 -3.575880 2 C s
Vector 220 Occ=0.000000D+00 E= 1.299177D+00
MO Center= 1.1D-01, -3.4D-01, 1.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 14.056333 7 C s 304 -11.855330 11 C s
271 10.777151 10 C s 184 -8.318390 7 C s
128 7.010442 5 C py 277 -6.593321 10 C py
155 -5.940697 6 C s 213 5.750023 8 C s
219 -5.586938 8 C py 246 -5.564748 9 C s
Vector 221 Occ=0.000000D+00 E= 1.305252D+00
MO Center= 7.6D-01, 3.3D-01, 6.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.966765 5 C s 271 -8.775604 10 C s
39 -7.525771 2 C s 213 -7.246580 8 C s
215 7.151487 8 C py 244 6.582907 9 C py
242 5.736448 9 C s 188 5.604251 7 C s
272 5.507370 10 C px 185 -5.342936 7 C px
Vector 222 Occ=0.000000D+00 E= 1.320971D+00
MO Center= 6.3D-01, -4.0D-01, 1.5D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 20.047616 5 C s 271 -15.078151 10 C s
300 -14.930267 11 C s 217 -9.749220 8 C s
159 9.625417 6 C s 242 9.661869 9 C s
273 -8.169005 10 C py 14 -7.394983 1 C s
188 6.939856 7 C s 219 -6.083996 8 C py
Vector 223 Occ=0.000000D+00 E= 1.326176D+00
MO Center= 7.5D-01, 4.8D-01, 2.2D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 16.022496 5 C s 217 -5.904748 8 C s
271 -5.871047 10 C s 10 -4.301025 1 C s
101 -4.193951 4 O s 329 -4.136024 12 O s
159 4.064545 6 C s 128 -4.031848 5 C py
242 -3.908283 9 C s 155 -3.667803 6 C s
Vector 224 Occ=0.000000D+00 E= 1.335351D+00
MO Center= 8.7D-01, 5.2D-01, 2.7D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.162509 6 C s 184 -11.043567 7 C s
213 8.538111 8 C s 39 -6.239343 2 C s
43 -6.096546 2 C s 14 5.417297 1 C s
127 -5.041983 5 C px 128 -4.545881 5 C py
186 4.058459 7 C py 304 -3.890902 11 C s
Vector 225 Occ=0.000000D+00 E= 1.342685D+00
MO Center= 2.9D-02, 3.7D-01, 2.1D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -19.808934 10 C s 126 18.779311 5 C s
184 16.254715 7 C s 127 15.826578 5 C px
273 -12.953326 10 C py 213 -12.327039 8 C s
155 -12.039427 6 C s 39 8.107982 2 C s
97 7.718330 4 O s 156 -7.618564 6 C px
Vector 226 Occ=0.000000D+00 E= 1.355321D+00
MO Center= -1.0D+00, 6.0D-01, -3.0D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 6.346200 10 C s 39 -5.006031 2 C s
304 -4.235910 11 C s 159 4.030058 6 C s
217 -3.984429 8 C s 14 -3.673876 1 C s
131 -3.513034 5 C px 127 -3.477467 5 C px
126 -3.395775 5 C s 10 -3.129581 1 C s
Vector 227 Occ=0.000000D+00 E= 1.357756D+00
MO Center= 9.1D-01, 5.2D-01, 1.5D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.250779 7 C s 188 -4.675217 7 C s
156 -4.087656 6 C px 97 -4.049872 4 O s
217 -3.973198 8 C s 213 3.923253 8 C s
304 3.838968 11 C s 155 3.707283 6 C s
242 -3.406722 9 C s 244 -3.288918 9 C py
Vector 228 Occ=0.000000D+00 E= 1.366461D+00
MO Center= 1.4D+00, 6.1D-01, 3.3D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -11.927496 9 C s 213 11.625506 8 C s
155 -7.529812 6 C s 14 -6.117900 1 C s
43 5.374137 2 C s 244 -5.236410 9 C py
10 -4.880673 1 C s 300 4.570311 11 C s
215 -3.785890 8 C py 39 -3.746231 2 C s
Vector 229 Occ=0.000000D+00 E= 1.374198D+00
MO Center= 7.3D-01, 4.9D-01, 1.4D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 11.135590 10 C s 155 -5.951579 6 C s
300 -5.202994 11 C s 156 -4.689385 6 C px
39 4.452640 2 C s 185 -4.431360 7 C px
217 -3.799386 8 C s 242 -3.617219 9 C s
184 3.454658 7 C s 159 3.225822 6 C s
Vector 230 Occ=0.000000D+00 E= 1.385634D+00
MO Center= 7.8D-01, 6.3D-02, 1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 10.332264 7 C s 215 10.025162 8 C py
213 -9.691695 8 C s 185 -9.590728 7 C px
156 -9.180338 6 C px 244 8.397519 9 C py
242 8.149235 9 C s 273 -8.097608 10 C py
217 -7.528866 8 C s 159 6.681192 6 C s
Vector 231 Occ=0.000000D+00 E= 1.401668D+00
MO Center= 4.4D-01, 2.0D-01, 1.4D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 19.421433 10 C s 242 -13.836819 9 C s
155 -13.292142 6 C s 126 7.783881 5 C s
217 -7.089276 8 C s 243 6.490868 9 C px
273 6.168670 10 C py 101 -5.538474 4 O s
128 5.425619 5 C py 188 -5.153316 7 C s
Vector 232 Occ=0.000000D+00 E= 1.410469D+00
MO Center= 8.3D-02, -1.1D-02, 9.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.343061 7 C s 39 -7.044715 2 C s
128 -4.605301 5 C py 188 -4.356947 7 C s
271 4.348977 10 C s 272 4.138543 10 C px
14 4.003982 1 C s 248 3.634696 9 C py
217 -3.512392 8 C s 180 -3.251695 7 C s
Vector 233 Occ=0.000000D+00 E= 1.417734D+00
MO Center= -4.1D-01, 9.2D-01, -9.8D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 13.177236 8 C s 155 11.631487 6 C s
242 -11.274662 9 C s 39 8.526787 2 C s
184 -6.767488 7 C s 186 6.487412 7 C py
128 -6.117137 5 C py 272 5.712008 10 C px
43 -5.282730 2 C s 157 -5.228014 6 C py
Vector 234 Occ=0.000000D+00 E= 1.424770D+00
MO Center= 2.6D-01, -8.2D-02, 4.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 12.744051 8 C s 242 -11.894943 9 C s
126 10.879333 5 C s 184 -10.353048 7 C s
214 -5.656585 8 C px 272 4.486909 10 C px
39 -3.564393 2 C s 186 3.428411 7 C py
218 -3.091635 8 C px 273 -3.008862 10 C py
Vector 235 Occ=0.000000D+00 E= 1.432136D+00
MO Center= -1.4D+00, 7.6D-01, 2.6D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 7.258083 8 C s 271 -5.959887 10 C s
10 5.312969 1 C s 272 -5.262783 10 C px
14 5.167951 1 C s 126 4.797324 5 C s
184 -3.789763 7 C s 358 3.221961 13 O s
243 -3.188200 9 C px 39 -3.048422 2 C s
Vector 236 Occ=0.000000D+00 E= 1.434392D+00
MO Center= -1.6D+00, 4.8D-01, 5.5D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -9.425689 8 C s 184 8.807522 7 C s
271 7.180437 10 C s 273 5.560283 10 C py
217 4.938879 8 C s 127 -4.902236 5 C px
128 4.358649 5 C py 97 -4.217646 4 O s
186 -3.920489 7 C py 215 -3.916548 8 C py
Vector 237 Occ=0.000000D+00 E= 1.444011D+00
MO Center= 7.6D-01, 4.4D-01, 1.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.544050 6 C s 184 -7.124049 7 C s
242 -5.988433 9 C s 218 -5.789624 8 C px
43 -5.655133 2 C s 156 5.489168 6 C px
185 5.513066 7 C px 14 4.612573 1 C s
213 -4.187940 8 C s 217 4.167482 8 C s
Vector 238 Occ=0.000000D+00 E= 1.452556D+00
MO Center= -5.5D-01, 3.1D-01, 1.5D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 11.901142 8 C s 242 -9.508184 9 C s
39 -8.919625 2 C s 43 -8.361389 2 C s
14 8.114015 1 C s 271 7.767168 10 C s
300 -7.155871 11 C s 159 -6.705990 6 C s
213 6.188915 8 C s 272 6.029428 10 C px
Vector 239 Occ=0.000000D+00 E= 1.456314D+00
MO Center= -1.0D+00, 6.2D-01, 1.1D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 7.862268 9 C s 272 -6.505128 10 C px
43 -6.455807 2 C s 39 -6.401198 2 C s
300 6.280329 11 C s 14 5.289212 1 C s
10 4.698358 1 C s 127 -3.947870 5 C px
128 3.861575 5 C py 243 -3.827046 9 C px
Vector 240 Occ=0.000000D+00 E= 1.468288D+00
MO Center= -1.6D+00, 7.2D-01, -9.3D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 7.248921 10 C s 68 6.323696 3 O s
242 -4.613094 9 C s 40 -4.404745 2 C px
6 -4.247735 1 C s 304 4.137613 11 C s
215 -3.909252 8 C py 126 3.881854 5 C s
10 3.683342 1 C s 29 -3.459567 1 C dzz
Vector 241 Occ=0.000000D+00 E= 1.483094D+00
MO Center= 1.6D-01, 4.2D-01, 1.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 7.498172 9 C s 128 -6.928989 5 C py
39 -6.389671 2 C s 271 -6.389182 10 C s
184 -6.190522 7 C s 126 -5.475656 5 C s
215 5.126757 8 C py 156 -4.596736 6 C px
157 -4.234605 6 C py 185 -4.244735 7 C px
Vector 242 Occ=0.000000D+00 E= 1.517134D+00
MO Center= 4.1D-01, 6.3D-01, 2.6D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 29.336578 5 C s 271 -25.462109 10 C s
155 -23.377283 6 C s 242 14.400914 9 C s
184 12.339819 7 C s 213 -10.406289 8 C s
304 -8.886954 11 C s 188 8.607096 7 C s
159 8.319612 6 C s 190 -7.646558 7 C py
Vector 243 Occ=0.000000D+00 E= 1.519883D+00
MO Center= 3.4D-02, 5.7D-01, -4.1D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 14.371439 5 C s 271 -12.962601 10 C s
300 11.600485 11 C s 39 11.110996 2 C s
14 -10.585162 1 C s 242 8.653842 9 C s
155 -8.419153 6 C s 43 8.208656 2 C s
101 -7.430118 4 O s 10 -6.148708 1 C s
Vector 244 Occ=0.000000D+00 E= 1.524315D+00
MO Center= 9.4D-01, 1.4D+00, 3.2D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 12.620087 7 C s 155 -11.161213 6 C s
213 -10.689454 8 C s 126 9.743630 5 C s
271 -7.013761 10 C s 272 6.552930 10 C px
128 -5.785531 5 C py 304 4.926183 11 C s
39 4.560574 2 C s 131 -4.141723 5 C px
Vector 245 Occ=0.000000D+00 E= 1.545676D+00
MO Center= 2.1D-01, -3.1D-01, 5.9D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 18.518636 5 C s 271 -11.347399 10 C s
300 9.586325 11 C s 273 -7.061817 10 C py
128 -6.714207 5 C py 362 -6.629675 13 O s
10 -6.361155 1 C s 272 6.148860 10 C px
301 -5.270611 11 C px 329 5.203124 12 O s
Vector 246 Occ=0.000000D+00 E= 1.554758D+00
MO Center= -1.5D-01, -8.3D-02, -1.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 20.761239 5 C s 271 -18.502396 10 C s
242 16.491274 9 C s 213 -12.225257 8 C s
155 -11.624499 6 C s 273 -11.231575 10 C py
184 11.048649 7 C s 127 10.954726 5 C px
10 8.864448 1 C s 14 6.003778 1 C s
Vector 247 Occ=0.000000D+00 E= 1.561238D+00
MO Center= 2.1D-01, 6.4D-01, 8.3D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 11.614782 5 C s 271 -10.364232 10 C s
188 9.453269 7 C s 272 9.479792 10 C px
304 -7.830092 11 C s 128 -6.615375 5 C py
39 6.331758 2 C s 10 -6.135146 1 C s
160 -5.760106 6 C px 217 5.657425 8 C s
Vector 248 Occ=0.000000D+00 E= 1.566428D+00
MO Center= -1.4D+00, 4.0D-01, 2.7D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.880113 1 C s 43 -10.609128 2 C s
155 10.127194 6 C s 217 9.723168 8 C s
272 7.761074 10 C px 128 -7.542208 5 C py
159 -6.533521 6 C s 160 -5.504631 6 C px
127 -4.246122 5 C px 131 4.021308 5 C px
Vector 249 Occ=0.000000D+00 E= 1.587478D+00
MO Center= 3.9D-01, -4.0D-01, 1.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 15.571279 9 C s 217 15.205515 8 C s
213 -11.391595 8 C s 273 10.940429 10 C py
159 -10.571861 6 C s 160 -9.553707 6 C px
184 8.597985 7 C s 14 -7.889855 1 C s
128 6.918435 5 C py 127 -6.758819 5 C px
Vector 250 Occ=0.000000D+00 E= 1.606025D+00
MO Center= -9.6D-01, 4.8D-02, 7.0D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 14.209027 10 C px 128 -12.352743 5 C py
126 11.686012 5 C s 242 -8.211588 9 C s
39 -8.055316 2 C s 273 -7.997364 10 C py
14 -7.537397 1 C s 271 -7.344428 10 C s
243 6.561269 9 C px 217 -6.199639 8 C s
Vector 251 Occ=0.000000D+00 E= 1.632767D+00
MO Center= -4.9D-01, -4.3D-01, -1.7D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 18.122567 6 C s 126 -14.328091 5 C s
184 -12.911778 7 C s 242 -12.573541 9 C s
213 10.796807 8 C s 271 8.232293 10 C s
10 8.013315 1 C s 127 -7.960681 5 C px
97 -7.424923 4 O s 272 6.406669 10 C px
Vector 252 Occ=0.000000D+00 E= 1.645901D+00
MO Center= 2.8D-01, -8.8D-01, -1.1D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.310561 1 C s 271 -4.545932 10 C s
300 4.426204 11 C s 97 -3.321183 4 O s
184 -3.298412 7 C s 329 3.154246 12 O s
101 -2.932828 4 O s 40 2.834400 2 C px
302 2.649529 11 C py 14 -2.399200 1 C s
Vector 253 Occ=0.000000D+00 E= 1.657039D+00
MO Center= 1.0D+00, -9.3D-01, -5.6D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 10.483940 10 C px 242 -9.188164 9 C s
271 8.794502 10 C s 128 -8.727369 5 C py
243 7.578799 9 C px 155 7.402084 6 C s
126 -5.974419 5 C s 300 -5.543304 11 C s
157 -5.434833 6 C py 213 5.159584 8 C s
Vector 254 Occ=0.000000D+00 E= 1.675864D+00
MO Center= 4.8D-01, 4.0D-01, 1.6D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.108548 5 C s 271 -10.972960 10 C s
272 7.198191 10 C px 128 -5.490225 5 C py
302 4.866445 11 C py 10 -3.710814 1 C s
184 3.576874 7 C s 39 3.406956 2 C s
329 3.148848 12 O s 242 -2.846615 9 C s
Vector 255 Occ=0.000000D+00 E= 1.691555D+00
MO Center= 9.3D-01, 5.4D-01, 2.6D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
273 7.517032 10 C py 128 5.122454 5 C py
14 -5.093704 1 C s 43 5.060927 2 C s
127 -4.888905 5 C px 271 4.461525 10 C s
156 4.409281 6 C px 126 -4.250028 5 C s
300 4.243200 11 C s 185 2.923221 7 C px
Vector 256 Occ=0.000000D+00 E= 1.711140D+00
MO Center= -1.1D+00, 4.1D-01, -6.7D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.355663 2 C s 126 7.013116 5 C s
101 -6.811353 4 O s 10 -6.073690 1 C s
35 -4.896455 2 C s 304 -4.849996 11 C s
6 4.814638 1 C s 188 4.679813 7 C s
14 3.940306 1 C s 68 3.822099 3 O s
Vector 257 Occ=0.000000D+00 E= 1.732332D+00
MO Center= -6.5D-01, 2.1D-01, 2.0D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 11.547001 5 C s 271 -8.750849 10 C s
184 6.690718 7 C s 217 6.718115 8 C s
155 -6.268215 6 C s 160 -6.099506 6 C px
242 5.464977 9 C s 39 4.846964 2 C s
127 4.522626 5 C px 188 4.488652 7 C s
Vector 258 Occ=0.000000D+00 E= 1.770363D+00
MO Center= 6.9D-01, 5.9D-01, 2.2D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 -5.762281 5 C px 39 5.534060 2 C s
273 4.766833 10 C py 101 -4.556430 4 O s
97 -4.165542 4 O s 155 3.596258 6 C s
14 -3.530911 1 C s 43 3.410046 2 C s
300 2.862532 11 C s 98 -2.780774 4 O px
Vector 259 Occ=0.000000D+00 E= 1.785740D+00
MO Center= -6.3D-01, -2.1D-01, -8.1D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 4.063628 10 C s 43 -2.986900 2 C s
155 2.526069 6 C s 128 2.376539 5 C py
10 2.278918 1 C s 169 -2.036624 6 C dxx
14 1.962874 1 C s 101 -1.940625 4 O s
213 1.802937 8 C s 304 -1.720145 11 C s
Vector 260 Occ=0.000000D+00 E= 1.830697D+00
MO Center= -1.0D+00, 7.3D-01, -3.2D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 5.718088 9 C s 272 -5.106666 10 C px
128 4.040252 5 C py 271 -3.310216 10 C s
243 -2.844070 9 C px 126 2.808235 5 C s
39 -2.732438 2 C s 301 2.422888 11 C px
14 2.357995 1 C s 6 -2.343960 1 C s
Vector 261 Occ=0.000000D+00 E= 1.855894D+00
MO Center= -2.8D-01, -1.1D+00, -9.4D-03, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.081527 5 C s 155 -4.620442 6 C s
128 4.460977 5 C py 217 3.921092 8 C s
39 3.288322 2 C s 157 3.166865 6 C py
159 -2.922477 6 C s 14 -2.805808 1 C s
300 2.804425 11 C s 362 -2.784758 13 O s
Vector 262 Occ=0.000000D+00 E= 1.890913D+00
MO Center= -6.1D-01, -2.9D-01, -2.6D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.281240 4 O s 217 5.238106 8 C s
126 -4.383210 5 C s 160 -3.914337 6 C px
450 -3.794880 21 H s 188 3.726561 7 C s
271 3.553794 10 C s 362 3.500470 13 O s
300 -3.300713 11 C s 43 -3.143150 2 C s
Vector 263 Occ=0.000000D+00 E= 1.927669D+00
MO Center= 1.6D+00, 1.9D-01, 2.5D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 7.226965 10 C px 128 -6.190472 5 C py
126 5.975759 5 C s 273 -4.633996 10 C py
185 -4.269054 7 C px 242 -4.258633 9 C s
271 -4.195846 10 C s 156 -4.081452 6 C px
213 4.090272 8 C s 243 3.956392 9 C px
Vector 264 Occ=0.000000D+00 E= 1.956668D+00
MO Center= 7.4D-01, -3.8D-01, -6.3D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 5.707639 9 C s 215 3.516951 8 C py
273 -3.412062 10 C py 185 -3.175359 7 C px
228 3.035438 8 C dxy 213 -2.985094 8 C s
155 -2.827384 6 C s 244 2.581033 9 C py
317 -2.443997 11 C dyy 314 -2.376337 11 C dxx
Vector 265 Occ=0.000000D+00 E= 1.983025D+00
MO Center= 1.2D+00, -6.1D-01, 1.0D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 8.085544 9 C s 213 -5.645307 8 C s
271 -5.466858 10 C s 257 5.393630 9 C dxy
286 4.107254 10 C dxy 273 -3.480021 10 C py
228 3.248105 8 C dxy 126 3.122412 5 C s
244 3.095064 9 C py 230 -2.663314 8 C dyy
Vector 266 Occ=0.000000D+00 E= 2.026596D+00
MO Center= 1.5D+00, 1.4D+00, 4.4D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 13.136070 7 C s 155 -10.432539 6 C s
213 -9.976266 8 C s 242 8.000168 9 C s
199 -5.988249 7 C dxy 127 5.231028 5 C px
170 -5.117476 6 C dxy 214 5.120082 8 C px
156 -4.728791 6 C px 272 -4.706429 10 C px
Vector 267 Occ=0.000000D+00 E= 2.040852D+00
MO Center= 1.6D+00, -1.3D-01, 1.0D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 5.100624 8 C s 286 3.247724 10 C dxy
159 -2.952408 6 C s 213 2.955929 8 C s
155 -2.883649 6 C s 256 -2.649343 9 C dxx
257 2.337916 9 C dxy 160 -2.266114 6 C px
230 2.169709 8 C dyy 128 2.124248 5 C py
Vector 268 Occ=0.000000D+00 E= 2.043194D+00
MO Center= -9.5D-01, 8.1D-01, -2.0D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.236442 6 C s 128 -4.920066 5 C py
242 -4.903107 9 C s 213 4.661715 8 C s
126 -3.708759 5 C s 272 3.725459 10 C px
157 -3.228171 6 C py 184 -3.107304 7 C s
304 -2.970965 11 C s 186 2.312549 7 C py
Vector 269 Occ=0.000000D+00 E= 2.076025D+00
MO Center= -1.0D+00, -2.0D-01, -2.2D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 1.989597 10 C dxx 271 1.873740 10 C s
213 1.714933 8 C s 143 -1.628480 5 C dyy
362 -1.570838 13 O s 128 1.460779 5 C py
242 -1.446570 9 C s 101 1.407529 4 O s
316 1.386006 11 C dxz 379 1.303060 14 H s
Vector 270 Occ=0.000000D+00 E= 2.092829D+00
MO Center= 3.8D-01, -5.8D-01, 1.6D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 8.415137 6 C s 213 7.439375 8 C s
184 -7.330092 7 C s 242 -7.023862 9 C s
300 6.080617 11 C s 127 -5.173795 5 C px
288 4.523703 10 C dyy 238 -4.490905 9 C s
285 4.464329 10 C dxx 272 4.383112 10 C px
Vector 271 Occ=0.000000D+00 E= 2.125689D+00
MO Center= -1.1D+00, 2.1D-01, -3.2D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.159187 8 C s 97 4.896937 4 O s
160 -4.115292 6 C px 101 3.573152 4 O s
159 -3.377655 6 C s 10 -3.280462 1 C s
188 2.695152 7 C s 54 2.666633 2 C dxy
99 2.392640 4 O py 126 2.382920 5 C s
Vector 272 Occ=0.000000D+00 E= 2.164787D+00
MO Center= -2.9D-01, -6.1D-01, 1.5D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
273 4.812654 10 C py 271 4.673195 10 C s
128 4.581873 5 C py 439 4.137071 20 H s
288 4.097585 10 C dyy 127 -3.878508 5 C px
259 -3.836273 9 C dyy 126 -3.543146 5 C s
227 3.218663 8 C dxx 140 -2.953585 5 C dxx
Vector 273 Occ=0.000000D+00 E= 2.202581D+00
MO Center= 2.6D-01, -1.8D+00, -1.2D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 3.291604 11 C s 97 3.059441 4 O s
273 2.994674 10 C py 127 -2.388185 5 C px
131 -2.361840 5 C px 140 -2.251192 5 C dxx
172 2.199815 6 C dyy 288 2.140669 10 C dyy
122 -2.124053 5 C s 40 -2.111891 2 C px
Vector 274 Occ=0.000000D+00 E= 2.210005D+00
MO Center= 3.7D-01, 3.7D-01, 2.9D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 5.634927 6 C s 180 -5.545863 7 C s
409 -5.392070 17 H s 169 5.329254 6 C dxx
201 -5.087752 7 C dyy 419 4.897705 18 H s
172 4.698338 6 C dyy 97 4.638597 4 O s
126 3.981055 5 C s 257 -3.968558 9 C dxy
Vector 275 Occ=0.000000D+00 E= 2.272334D+00
MO Center= 7.9D-01, 3.7D-01, 3.3D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 10.147759 8 C dxx 429 -9.050081 19 H s
209 7.492208 8 C s 439 6.640905 20 H s
259 -6.219686 9 C dyy 238 -5.519214 9 C s
201 -5.437576 7 C dyy 419 4.907976 18 H s
180 -4.853064 7 C s 213 -4.667809 8 C s
Vector 276 Occ=0.000000D+00 E= 2.292067D+00
MO Center= 2.9D-02, 4.3D-02, 2.1D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
419 -7.008826 18 H s 201 6.769754 7 C dyy
227 -6.324661 8 C dxx 180 5.800484 7 C s
429 5.431284 19 H s 43 5.316182 2 C s
209 -4.967728 8 C s 199 4.639892 7 C dxy
14 -4.415870 1 C s 151 -4.419360 6 C s
Vector 277 Occ=0.000000D+00 E= 2.379796D+00
MO Center= 5.0D-01, -2.7D-01, 2.4D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 10.899341 6 C dxy 419 -9.916057 18 H s
184 -9.479674 7 C s 199 9.405320 7 C dxy
409 8.947917 17 H s 227 -8.447065 8 C dxx
429 8.227256 19 H s 201 7.757834 7 C dyy
213 7.282448 8 C s 257 -7.023841 9 C dxy
Vector 278 Occ=0.000000D+00 E= 2.398866D+00
MO Center= -3.8D-01, -1.3D+00, 8.8D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 11.496980 13 O s 449 -6.102334 21 H s
97 -4.959072 4 O s 360 4.723622 13 O py
242 4.636055 9 C s 213 -3.706413 8 C s
271 3.603582 10 C s 439 3.536343 20 H s
227 3.222425 8 C dxx 429 -3.180138 19 H s
Vector 279 Occ=0.000000D+00 E= 2.455273D+00
MO Center= -4.3D-01, -3.0D-01, 1.5D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.188518 5 C s 213 -7.244087 8 C s
184 7.171872 7 C s 170 -6.454059 6 C dxy
199 -5.505729 7 C dxy 419 5.271289 18 H s
257 5.115242 9 C dxy 155 -5.035615 6 C s
429 -4.885952 19 H s 409 -4.804708 17 H s
Vector 280 Occ=0.000000D+00 E= 2.478687D+00
MO Center= -1.3D-01, -8.9D-01, 1.3D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 5.883792 9 C dxy 286 5.807910 10 C dxy
358 4.602454 13 O s 242 3.661702 9 C s
439 3.535117 20 H s 14 3.337745 1 C s
126 -3.324602 5 C s 301 2.679790 11 C px
97 2.610431 4 O s 98 2.592771 4 O px
Vector 281 Occ=0.000000D+00 E= 2.507324D+00
MO Center= -1.1D+00, 4.0D-01, -6.0D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.304301 4 O s 155 -8.799650 6 C s
358 7.390889 13 O s 127 6.454325 5 C px
170 -5.271374 6 C dxy 184 5.100476 7 C s
409 -5.100202 17 H s 242 5.037584 9 C s
273 -4.667252 10 C py 140 -4.295789 5 C dxx
Vector 282 Occ=0.000000D+00 E= 2.587337D+00
MO Center= -6.4D-01, 3.8D-01, -7.0D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.481453 3 O s 329 5.329116 12 O s
242 4.446558 9 C s 213 -3.786015 8 C s
217 -3.734185 8 C s 227 3.415132 8 C dxx
184 3.352684 7 C s 155 -3.095358 6 C s
35 -3.078931 2 C s 238 -3.087272 9 C s
Vector 283 Occ=0.000000D+00 E= 2.618166D+00
MO Center= 1.1D-01, -1.0D+00, -4.8D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 8.974754 12 O s 68 -6.707340 3 O s
43 -4.865077 2 C s 126 4.525229 5 C s
213 -4.007380 8 C s 14 3.970427 1 C s
227 3.759111 8 C dxx 302 3.751169 11 C py
439 3.644265 20 H s 257 3.437111 9 C dxy
Vector 284 Occ=0.000000D+00 E= 2.635208D+00
MO Center= -1.3D+00, 6.1D-01, -1.9D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.291795 3 O s 155 3.318308 6 C s
358 -3.168876 13 O s 14 3.125978 1 C s
170 2.921333 6 C dxy 272 2.867561 10 C px
242 -2.836186 9 C s 141 2.809349 5 C dxy
140 2.525931 5 C dxx 409 2.481145 17 H s
Vector 285 Occ=0.000000D+00 E= 2.666037D+00
MO Center= 5.9D-01, -9.2D-01, -8.2D-03, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 5.911057 12 O s 126 4.102296 5 C s
314 -3.453890 11 C dxx 217 3.166630 8 C s
140 -3.116455 5 C dxx 296 -2.854206 11 C s
331 2.716816 12 O py 159 -2.443661 6 C s
242 -2.413445 9 C s 301 -2.325277 11 C px
Vector 286 Occ=0.000000D+00 E= 2.684265D+00
MO Center= 1.4D+00, -2.5D-01, 1.3D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 -2.625947 12 O s 217 -2.528224 8 C s
14 2.473009 1 C s 314 2.315521 11 C dxx
126 -2.291787 5 C s 286 2.087926 10 C dxy
44 1.838194 2 C px 257 1.775894 9 C dxy
429 -1.723962 19 H s 302 -1.712080 11 C py
Vector 287 Occ=0.000000D+00 E= 2.710785D+00
MO Center= -4.6D-01, -1.1D+00, 7.0D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
450 4.221711 21 H s 315 -4.176825 11 C dxy
304 4.121514 11 C s 362 -3.741931 13 O s
188 -3.292152 7 C s 449 -2.805024 21 H s
68 2.419600 3 O s 285 -2.178167 10 C dxx
141 2.123276 5 C dxy 242 -2.007419 9 C s
Vector 288 Occ=0.000000D+00 E= 2.778196D+00
MO Center= -2.4D+00, 2.3D-01, 1.2D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 3.027029 8 C s 358 -2.868656 13 O s
304 -2.827229 11 C s 379 -2.749825 14 H s
188 2.676077 7 C s 362 2.577299 13 O s
131 2.378632 5 C px 130 -2.099181 5 C s
160 -1.949943 6 C px 389 1.946225 15 H s
Vector 289 Occ=0.000000D+00 E= 2.825435D+00
MO Center= 1.8D+00, 1.0D+00, 3.4D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 1.913563 8 C s 159 -1.260975 6 C s
160 -1.267127 6 C px 183 -1.164666 7 C pz
39 -1.068767 2 C s 179 0.869517 7 C pz
241 0.863298 9 C pz 161 -0.809277 6 C py
131 0.802772 5 C px 189 -0.779668 7 C px
Vector 290 Occ=0.000000D+00 E= 2.835376D+00
MO Center= -1.8D-01, 6.1D-01, -5.7D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 5.801068 8 C s 159 -4.075080 6 C s
14 3.592290 1 C s 160 -3.249411 6 C px
131 3.168882 5 C px 97 -2.972651 4 O s
43 -2.475034 2 C s 399 -2.398683 16 H s
189 -2.352831 7 C px 130 -2.198185 5 C s
Vector 291 Occ=0.000000D+00 E= 2.844706D+00
MO Center= -3.4D-01, 8.0D-01, -1.9D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.803500 8 C s 159 -4.714471 6 C s
43 -3.873517 2 C s 160 -3.503229 6 C px
189 -2.915850 7 C px 399 -2.759658 16 H s
14 2.623923 1 C s 190 2.543057 7 C py
161 -2.136613 6 C py 213 2.054131 8 C s
Vector 292 Occ=0.000000D+00 E= 2.864334D+00
MO Center= 4.4D-01, -3.9D-01, 2.0D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 3.747818 8 C s 43 -3.339229 2 C s
14 3.198370 1 C s 358 2.752789 13 O s
450 -2.362404 21 H s 155 2.271118 6 C s
188 2.203529 7 C s 429 2.099120 19 H s
304 -2.043216 11 C s 273 -1.891023 10 C py
Vector 293 Occ=0.000000D+00 E= 2.871070D+00
MO Center= 1.7D+00, 9.0D-01, 2.7D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 4.590960 8 C s 188 4.482968 7 C s
97 -3.618163 4 O s 271 3.380834 10 C s
429 3.153517 19 H s 304 -3.122621 11 C s
127 -2.881416 5 C px 419 2.630140 18 H s
409 2.480330 17 H s 160 -2.329057 6 C px
Vector 294 Occ=0.000000D+00 E= 2.898458D+00
MO Center= -2.2D-01, -7.1D-01, 1.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
450 3.080326 21 H s 39 -2.256997 2 C s
14 -2.146851 1 C s 217 -2.151688 8 C s
101 2.124017 4 O s 358 -2.092695 13 O s
126 -1.930190 5 C s 188 -1.936921 7 C s
399 -1.599285 16 H s 304 1.429578 11 C s
Vector 295 Occ=0.000000D+00 E= 2.912750D+00
MO Center= -9.9D-01, 5.7D-01, -2.1D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
450 2.188837 21 H s 188 -1.821016 7 C s
217 -1.627251 8 C s 271 -1.559951 10 C s
126 1.542809 5 C s 97 1.499075 4 O s
304 1.470715 11 C s 43 1.461310 2 C s
160 1.447992 6 C px 103 1.292856 4 O py
Vector 296 Occ=0.000000D+00 E= 2.929725D+00
MO Center= 2.0D-01, -4.0D-01, -5.5D-03, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 5.145721 8 C s 160 -3.257646 6 C px
188 2.752348 7 C s 155 2.694081 6 C s
159 -2.447795 6 C s 14 2.423094 1 C s
101 2.404592 4 O s 131 2.343340 5 C px
130 -2.104747 5 C s 39 -2.090082 2 C s
Vector 297 Occ=0.000000D+00 E= 2.974808D+00
MO Center= -1.2D+00, 3.2D-01, -1.3D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.449797 1 C s 43 -5.310318 2 C s
97 -2.901581 4 O s 39 2.541773 2 C s
44 2.285591 2 C px 68 -2.162253 3 O s
389 1.998467 15 H s 399 1.954571 16 H s
6 -1.753411 1 C s 188 -1.502742 7 C s
Vector 298 Occ=0.000000D+00 E= 2.989232D+00
MO Center= -4.9D-01, 3.0D-01, 1.5D-03, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.175934 2 C s 14 -6.508924 1 C s
131 2.477479 5 C px 68 2.215706 3 O s
184 -2.165343 7 C s 419 -2.110992 18 H s
188 1.842281 7 C s 130 -1.709369 5 C s
6 1.588905 1 C s 213 1.455063 8 C s
Vector 299 Occ=0.000000D+00 E= 3.001575D+00
MO Center= 1.5D+00, 5.9D-01, 2.8D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 5.162525 10 C s 126 -4.294418 5 C s
273 3.250962 10 C py 127 -3.088942 5 C px
429 -2.893759 19 H s 419 2.778473 18 H s
409 2.721052 17 H s 439 -2.509668 20 H s
156 2.341972 6 C px 244 -2.315385 9 C py
Vector 300 Occ=0.000000D+00 E= 3.066098D+00
MO Center= 1.4D+00, 7.2D-01, 2.9D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.763120 6 C s 242 3.511382 9 C s
409 2.807776 17 H s 244 2.781220 9 C py
184 -2.659463 7 C s 97 2.639996 4 O s
157 -2.250207 6 C py 273 -2.253782 10 C py
271 -1.993359 10 C s 156 1.919704 6 C px
Vector 301 Occ=0.000000D+00 E= 3.087086D+00
MO Center= -2.7D-01, 6.2D-01, 7.6D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.299363 5 C s 217 5.270201 8 C s
97 4.803887 4 O s 155 -4.738789 6 C s
68 -3.947056 3 O s 184 3.616770 7 C s
188 3.247789 7 C s 160 -3.166394 6 C px
10 -3.047175 1 C s 101 -2.900271 4 O s
Vector 302 Occ=0.000000D+00 E= 3.092098D+00
MO Center= 9.9D-01, 4.3D-01, 2.6D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 4.987998 9 C s 213 -3.648392 8 C s
439 3.507159 20 H s 155 3.349909 6 C s
217 -3.077209 8 C s 244 2.849660 9 C py
409 2.601488 17 H s 429 -2.531080 19 H s
214 2.466571 8 C px 157 -2.375033 6 C py
Vector 303 Occ=0.000000D+00 E= 3.130220D+00
MO Center= -1.1D+00, 9.6D-01, -2.0D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.106617 3 O s 72 -3.420187 3 O s
10 -2.921952 1 C s 43 2.750915 2 C s
379 2.682417 14 H s 389 2.658386 15 H s
39 2.057626 2 C s 217 1.934500 8 C s
242 1.465770 9 C s 184 1.427474 7 C s
Vector 304 Occ=0.000000D+00 E= 3.138256D+00
MO Center= -1.6D-02, 7.4D-01, 6.3D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.607287 4 O s 39 -2.208832 2 C s
68 1.872779 3 O s 155 -1.723845 6 C s
131 -1.699868 5 C px 43 -1.604276 2 C s
379 1.575903 14 H s 72 -1.389470 3 O s
101 1.250657 4 O s 127 1.193824 5 C px
Vector 305 Occ=0.000000D+00 E= 3.156047D+00
MO Center= -2.7D+00, 6.1D-01, -5.3D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
389 2.539320 15 H s 155 1.771822 6 C s
213 1.673097 8 C s 39 -1.101286 2 C s
27 -1.082854 1 C dyy 242 -1.075900 9 C s
379 -1.050682 14 H s 128 -1.023866 5 C py
10 -0.996398 1 C s 272 0.973354 10 C px
Vector 306 Occ=0.000000D+00 E= 3.162948D+00
MO Center= 3.8D-01, 3.7D-01, 2.1D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.491806 5 C s 97 5.998599 4 O s
242 5.520322 9 C s 155 -5.158032 6 C s
213 -4.584096 8 C s 271 -3.807072 10 C s
184 3.741575 7 C s 127 2.600773 5 C px
68 -2.562081 3 O s 101 -2.397753 4 O s
Vector 307 Occ=0.000000D+00 E= 3.175179D+00
MO Center= 1.3D+00, 5.8D-01, 2.5D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.293318 5 C s 68 -1.646516 3 O s
43 -1.588333 2 C s 273 -1.231606 10 C py
131 -1.201224 5 C px 242 1.128285 9 C s
213 -1.098465 8 C s 101 -1.043892 4 O s
155 -1.046366 6 C s 127 0.983599 5 C px
Vector 308 Occ=0.000000D+00 E= 3.185233D+00
MO Center= -4.5D-01, 7.3D-01, 1.1D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.923468 2 C s 68 3.571517 3 O s
10 3.416830 1 C s 39 2.541338 2 C s
127 2.371424 5 C px 379 -2.197178 14 H s
358 2.139182 13 O s 217 -2.039577 8 C s
40 2.011541 2 C px 97 1.973170 4 O s
Vector 309 Occ=0.000000D+00 E= 3.218387D+00
MO Center= 5.1D-01, -1.5D+00, -1.2D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 7.350325 12 O s 358 -4.566633 13 O s
272 2.596074 10 C px 362 2.359845 13 O s
126 2.319609 5 C s 333 -2.224309 12 O s
97 -2.189826 4 O s 305 2.176890 11 C px
348 -2.105020 12 O dzz 213 -2.018600 8 C s
Vector 310 Occ=0.000000D+00 E= 3.233676D+00
MO Center= -1.9D+00, 6.4D-01, -1.8D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.808103 3 O s 126 -3.237347 5 C s
329 -2.634115 12 O s 217 -2.406425 8 C s
10 -1.975106 1 C s 399 1.956226 16 H s
213 -1.735950 8 C s 159 1.532266 6 C s
160 1.456631 6 C px 39 -1.424081 2 C s
Vector 311 Occ=0.000000D+00 E= 3.251341D+00
MO Center= -5.5D-02, 4.8D-01, 3.2D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.643413 5 C s 97 5.314078 4 O s
127 4.226441 5 C px 184 3.503270 7 C s
271 -3.445677 10 C s 155 -3.296979 6 C s
68 3.003329 3 O s 101 -2.901308 4 O s
156 -2.460075 6 C px 409 -2.421142 17 H s
Vector 312 Occ=0.000000D+00 E= 3.284092D+00
MO Center= 1.2D+00, 6.3D-01, 2.2D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.888752 4 O s 127 2.663519 5 C px
213 -2.613691 8 C s 155 -2.299135 6 C s
271 -2.168956 10 C s 43 2.062105 2 C s
40 1.744228 2 C px 10 1.705164 1 C s
39 1.442495 2 C s 101 -1.429447 4 O s
Vector 313 Occ=0.000000D+00 E= 3.287816D+00
MO Center= -2.6D-02, -7.0D-01, 9.7D-03, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 4.213468 12 O s 213 3.750380 8 C s
358 3.241901 13 O s 184 -3.092125 7 C s
242 -3.095032 9 C s 155 3.063187 6 C s
140 2.716633 5 C dxx 304 2.615856 11 C s
429 2.386698 19 H s 439 -2.363251 20 H s
Vector 314 Occ=0.000000D+00 E= 3.298844D+00
MO Center= 5.6D-01, -1.5D-02, 1.3D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.659494 6 C s 126 1.861208 5 C s
329 -1.551514 12 O s 101 -1.346240 4 O s
358 1.312490 13 O s 419 -1.308752 18 H s
14 1.217555 1 C s 286 -1.211759 10 C dxy
300 -1.215482 11 C s 242 -1.144497 9 C s
Vector 315 Occ=0.000000D+00 E= 3.315547D+00
MO Center= 1.2D+00, 5.1D-01, 1.6D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.379377 6 C s 184 -3.704098 7 C s
68 -3.232728 3 O s 358 2.488363 13 O s
43 -2.456415 2 C s 300 -2.458772 11 C s
14 2.287787 1 C s 97 -1.944169 4 O s
429 1.946407 19 H s 271 1.809517 10 C s
Vector 316 Occ=0.000000D+00 E= 3.330114D+00
MO Center= 1.0D+00, -1.1D-01, 1.8D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.747526 5 C s 273 -3.182302 10 C py
43 -2.985311 2 C s 128 -2.561213 5 C py
131 -2.473310 5 C px 217 -2.358354 8 C s
39 -2.279798 2 C s 300 -2.278872 11 C s
155 2.174434 6 C s 159 1.861504 6 C s
Vector 317 Occ=0.000000D+00 E= 3.340905D+00
MO Center= 6.3D-01, -2.0D-01, 1.2D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.240576 5 C s 217 2.946117 8 C s
213 -2.916067 8 C s 14 -2.185206 1 C s
329 2.064757 12 O s 272 1.958997 10 C px
188 1.740840 7 C s 184 -1.674995 7 C s
419 1.586361 18 H s 160 -1.494505 6 C px
Vector 318 Occ=0.000000D+00 E= 3.346463D+00
MO Center= 1.9D-01, 1.7D-01, 4.3D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.015087 5 C s 273 -3.287294 10 C py
272 2.583775 10 C px 128 -2.285427 5 C py
127 1.875695 5 C px 358 -1.731577 13 O s
188 1.593268 7 C s 300 -1.584259 11 C s
301 -1.582322 11 C px 271 -1.536534 10 C s
Vector 319 Occ=0.000000D+00 E= 3.362544D+00
MO Center= 4.8D-01, 2.9D-01, 1.1D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.484429 9 C s 271 -3.376361 10 C s
126 -2.909400 5 C s 243 -2.785377 9 C px
184 2.770245 7 C s 272 -2.758526 10 C px
217 -2.639796 8 C s 429 -2.518116 19 H s
214 2.139336 8 C px 157 -1.609893 6 C py
Vector 320 Occ=0.000000D+00 E= 3.375894D+00
MO Center= 4.1D-01, -5.7D-01, 4.0D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.744824 5 C s 213 -3.177407 8 C s
272 2.570167 10 C px 157 2.040473 6 C py
409 -1.801394 17 H s 242 -1.701105 9 C s
39 -1.680569 2 C s 329 -1.685026 12 O s
419 1.630106 18 H s 68 1.569664 3 O s
Vector 321 Occ=0.000000D+00 E= 3.406845D+00
MO Center= 1.2D+00, 3.0D-01, 2.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.474952 6 C s 242 -6.353542 9 C s
271 -5.294034 10 C s 128 -4.266542 5 C py
213 3.709055 8 C s 272 3.667953 10 C px
157 -3.132856 6 C py 358 -2.491341 13 O s
126 -2.465986 5 C s 419 -2.204819 18 H s
Vector 322 Occ=0.000000D+00 E= 3.410275D+00
MO Center= 5.5D-01, 6.2D-01, 2.0D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.212421 5 C s 155 -3.809216 6 C s
304 3.337671 11 C s 271 -3.005808 10 C s
184 2.936327 7 C s 127 2.905669 5 C px
190 2.346794 7 C py 273 -2.106773 10 C py
159 -1.992204 6 C s 188 -1.957651 7 C s
Vector 323 Occ=0.000000D+00 E= 3.427407D+00
MO Center= 6.4D-01, 3.4D-01, 1.5D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 4.352056 13 O s 329 -3.476785 12 O s
155 2.955831 6 C s 244 2.844377 9 C py
242 2.295265 9 C s 131 -2.209225 5 C px
243 -2.178336 9 C px 214 2.069739 8 C px
218 2.027717 8 C px 157 -2.000223 6 C py
Vector 324 Occ=0.000000D+00 E= 3.437814D+00
MO Center= 9.7D-01, 6.6D-01, 2.5D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 5.114322 10 C s 273 2.891537 10 C py
127 -2.223525 5 C px 126 -1.969246 5 C s
217 1.793149 8 C s 128 1.737073 5 C py
419 1.596424 18 H s 101 -1.577723 4 O s
440 -1.581843 20 H s 161 -1.567855 6 C py
Vector 325 Occ=0.000000D+00 E= 3.451638D+00
MO Center= 3.7D-01, -7.7D-02, 1.1D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.713547 7 C s 126 6.163614 5 C s
213 -6.157548 8 C s 300 4.189526 11 C s
159 -3.643356 6 C s 217 3.494613 8 C s
409 -3.497810 17 H s 358 3.438704 13 O s
140 -2.826823 5 C dxx 271 -2.668736 10 C s
Vector 326 Occ=0.000000D+00 E= 3.465825D+00
MO Center= 6.5D-01, -6.0D-02, 1.1D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -3.012076 9 C s 10 2.933009 1 C s
127 2.276795 5 C px 126 2.213247 5 C s
156 -2.176163 6 C px 213 2.134415 8 C s
271 -1.941656 10 C s 272 1.908473 10 C px
97 1.795383 4 O s 40 1.704303 2 C px
Vector 327 Occ=0.000000D+00 E= 3.468319D+00
MO Center= 9.3D-01, 2.0D-01, 1.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.360432 7 C s 213 -2.407248 8 C s
68 2.375140 3 O s 409 -2.274764 17 H s
217 2.247787 8 C s 300 1.917871 11 C s
160 -1.888738 6 C px 156 -1.877146 6 C px
186 -1.824388 7 C py 358 1.712075 13 O s
Vector 328 Occ=0.000000D+00 E= 3.485442D+00
MO Center= -2.3D+00, 8.5D-01, -8.6D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.950435 1 C s 126 -4.628306 5 C s
11 3.566087 1 C px 39 -3.514062 2 C s
68 3.033199 3 O s 40 2.849185 2 C px
271 2.521243 10 C s 156 2.346821 6 C px
7 1.846595 1 C px 35 -1.813979 2 C s
Vector 329 Occ=0.000000D+00 E= 3.502483D+00
MO Center= 2.5D-01, 5.8D-01, 1.3D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.207013 5 C s 242 -4.668169 9 C s
213 4.063972 8 C s 68 -3.061182 3 O s
272 2.512638 10 C px 227 -2.237291 8 C dxx
419 -2.094410 18 H s 301 -2.069319 11 C px
315 -1.955264 11 C dxy 439 -1.953334 20 H s
Vector 330 Occ=0.000000D+00 E= 3.506560D+00
MO Center= 3.5D-01, 7.1D-01, 1.6D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.470347 1 C s 155 3.356256 6 C s
39 -2.915523 2 C s 14 2.125607 1 C s
271 -1.878855 10 C s 128 -1.810901 5 C py
11 1.798793 1 C px 126 -1.732164 5 C s
156 -1.574289 6 C px 242 1.409436 9 C s
Vector 331 Occ=0.000000D+00 E= 3.538186D+00
MO Center= -6.1D-01, 4.3D-01, -1.1D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
273 3.218790 10 C py 358 2.741833 13 O s
127 -2.426219 5 C px 217 -2.171081 8 C s
300 1.966867 11 C s 131 -1.950076 5 C px
155 -1.858874 6 C s 213 1.817084 8 C s
160 1.777036 6 C px 159 1.683196 6 C s
Vector 332 Occ=0.000000D+00 E= 3.548961D+00
MO Center= 1.8D-01, 1.1D-01, 1.1D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.644989 7 C s 242 7.864390 9 C s
155 -7.414443 6 C s 213 -6.559538 8 C s
271 -4.904634 10 C s 304 4.897775 11 C s
300 4.541256 11 C s 272 -3.857049 10 C px
214 3.308450 8 C px 188 -3.249916 7 C s
Vector 333 Occ=0.000000D+00 E= 3.565087D+00
MO Center= -3.5D-01, 7.3D-01, 1.2D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 3.832203 10 C px 126 3.511541 5 C s
217 2.943108 8 C s 300 2.952074 11 C s
127 -2.863711 5 C px 155 2.294466 6 C s
101 -2.245916 4 O s 128 -2.168342 5 C py
242 -2.099994 9 C s 188 1.751907 7 C s
Vector 334 Occ=0.000000D+00 E= 3.566957D+00
MO Center= 8.7D-01, 3.5D-01, 1.9D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.149074 4 O s 300 -4.081396 11 C s
127 3.690947 5 C px 273 -3.556355 10 C py
184 -3.460762 7 C s 14 3.281699 1 C s
272 -2.570246 10 C px 10 2.432105 1 C s
101 2.319660 4 O s 186 2.231706 7 C py
Vector 335 Occ=0.000000D+00 E= 3.585986D+00
MO Center= -3.7D-01, 4.8D-01, 2.3D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.874776 4 O s 68 -2.020968 3 O s
213 1.991079 8 C s 42 -1.655118 2 C pz
217 1.661492 8 C s 39 -1.616064 2 C s
273 1.542739 10 C py 300 1.531627 11 C s
379 -1.539199 14 H s 131 1.473360 5 C px
Vector 336 Occ=0.000000D+00 E= 3.591794D+00
MO Center= 1.0D+00, 7.1D-01, 2.2D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.669417 3 O s 97 -2.526521 4 O s
155 2.410396 6 C s 184 -2.293510 7 C s
242 -1.890282 9 C s 126 1.718104 5 C s
101 -1.647021 4 O s 272 1.608693 10 C px
301 -1.539043 11 C px 42 1.428690 2 C pz
Vector 337 Occ=0.000000D+00 E= 3.598515D+00
MO Center= -1.0D+00, 4.4D-01, 4.9D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 2.320527 8 C s 379 2.140915 14 H s
126 -1.825015 5 C s 9 -1.797731 1 C pz
271 -1.735744 10 C s 14 1.549115 1 C s
43 -1.453275 2 C s 244 -1.399486 9 C py
184 -1.388425 7 C s 273 1.377205 10 C py
Vector 338 Occ=0.000000D+00 E= 3.612154D+00
MO Center= -3.6D-01, 4.1D-01, 1.0D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 4.501462 11 C s 271 -3.615798 10 C s
273 2.799885 10 C py 126 -2.301262 5 C s
43 1.663197 2 C s 170 1.621178 6 C dxy
14 -1.570442 1 C s 302 1.572392 11 C py
450 1.509379 21 H s 128 -1.473292 5 C py
Vector 339 Occ=0.000000D+00 E= 3.619652D+00
MO Center= -6.5D-01, 1.5D-01, 3.6D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.971214 5 C s 300 -3.592268 11 C s
273 -3.168427 10 C py 184 2.486089 7 C s
379 -2.191944 14 H s 43 -2.177753 2 C s
409 -2.065783 17 H s 14 1.902316 1 C s
329 1.722592 12 O s 301 -1.694061 11 C px
Vector 340 Occ=0.000000D+00 E= 3.634125D+00
MO Center= -1.7D+00, 5.3D-01, -1.6D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -4.410305 5 C s 97 4.197466 4 O s
399 3.017074 16 H s 213 2.865185 8 C s
272 -2.762201 10 C px 184 -2.299774 7 C s
358 1.891754 13 O s 8 -1.756800 1 C py
9 1.697318 1 C pz 12 -1.683675 1 C py
Vector 341 Occ=0.000000D+00 E= 3.638474D+00
MO Center= 5.1D-01, 1.2D-01, 9.7D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 5.228063 9 C s 155 -4.749124 6 C s
300 -4.599580 11 C s 272 -3.732795 10 C px
273 -3.474995 10 C py 126 3.285594 5 C s
358 2.874372 13 O s 128 2.501599 5 C py
243 -2.328709 9 C px 302 -2.289787 11 C py
Vector 342 Occ=0.000000D+00 E= 3.649576D+00
MO Center= 4.6D-01, 4.0D-01, 1.2D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.538319 4 O s 126 3.454998 5 C s
358 -2.703392 13 O s 409 -2.469323 17 H s
151 2.424167 6 C s 155 -2.298554 6 C s
329 2.272430 12 O s 14 -2.227308 1 C s
419 1.993378 18 H s 172 1.938739 6 C dyy
Vector 343 Occ=0.000000D+00 E= 3.666856D+00
MO Center= -3.5D-01, 4.7D-01, 1.3D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 5.163182 8 C s 160 -3.572305 6 C px
126 3.304820 5 C s 213 3.159478 8 C s
170 -3.069861 6 C dxy 159 -3.028672 6 C s
188 3.036253 7 C s 184 -2.997156 7 C s
190 2.371857 7 C py 140 -2.357564 5 C dxx
Vector 344 Occ=0.000000D+00 E= 3.694813D+00
MO Center= 7.4D-01, 2.1D-01, 1.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 3.958341 10 C s 155 -2.653079 6 C s
68 -2.639642 3 O s 128 2.488741 5 C py
304 -2.004215 11 C s 217 -1.828268 8 C s
159 1.806672 6 C s 302 -1.644121 11 C py
244 1.596329 9 C py 188 1.577912 7 C s
Vector 345 Occ=0.000000D+00 E= 3.723954D+00
MO Center= 7.1D-01, -1.6D-01, 1.4D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -6.527719 7 C s 155 5.983665 6 C s
213 5.349431 8 C s 242 -4.037442 9 C s
273 3.847128 10 C py 126 -3.441614 5 C s
127 -3.346672 5 C px 217 3.117854 8 C s
271 3.029416 10 C s 244 -2.816354 9 C py
Vector 346 Occ=0.000000D+00 E= 3.728370D+00
MO Center= 7.3D-01, 5.2D-01, 2.2D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 10.720523 9 C s 126 10.538980 5 C s
184 10.358600 7 C s 213 -10.372079 8 C s
271 -9.198189 10 C s 155 -9.034355 6 C s
273 -6.779456 10 C py 127 5.022104 5 C px
186 -4.535589 7 C py 214 4.512207 8 C px
Vector 347 Occ=0.000000D+00 E= 3.766507D+00
MO Center= 7.2D-01, 1.0D-01, 1.6D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.743544 9 C s 271 -5.876193 10 C s
213 -3.643545 8 C s 272 -3.241469 10 C px
39 3.140720 2 C s 329 -2.723799 12 O s
300 2.626759 11 C s 199 2.544966 7 C dxy
358 2.349211 13 O s 409 -2.293559 17 H s
Vector 348 Occ=0.000000D+00 E= 3.777490D+00
MO Center= -2.3D-01, 6.5D-01, 3.8D-03, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.983908 2 C s 188 3.386549 7 C s
155 -2.919352 6 C s 217 2.503938 8 C s
160 -2.376996 6 C px 126 2.243411 5 C s
43 2.219820 2 C s 14 -2.165798 1 C s
157 2.133341 6 C py 127 2.060281 5 C px
Vector 349 Occ=0.000000D+00 E= 3.804557D+00
MO Center= 9.3D-01, 4.1D-01, 2.7D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.356641 4 O s 217 3.119803 8 C s
429 3.072043 19 H s 227 -2.940589 8 C dxx
242 2.837940 9 C s 439 -2.619066 20 H s
213 -2.468983 8 C s 300 -2.416384 11 C s
358 2.332861 13 O s 419 -2.311728 18 H s
Vector 350 Occ=0.000000D+00 E= 3.810330D+00
MO Center= -8.4D-01, 3.8D-01, 3.6D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.761021 6 C s 213 4.311266 8 C s
126 -4.154583 5 C s 97 3.179163 4 O s
242 -3.136449 9 C s 184 -2.870496 7 C s
14 -2.796011 1 C s 286 2.552964 10 C dxy
199 -2.501489 7 C dxy 304 2.498749 11 C s
Vector 351 Occ=0.000000D+00 E= 3.823369D+00
MO Center= -1.1D+00, 3.4D-02, -3.0D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 3.227927 8 C s 271 2.837995 10 C s
329 2.715695 12 O s 300 -2.538360 11 C s
97 -2.488955 4 O s 272 2.319252 10 C px
242 -2.229353 9 C s 155 2.204369 6 C s
14 2.158181 1 C s 302 2.022802 11 C py
Vector 352 Occ=0.000000D+00 E= 3.828810D+00
MO Center= 4.8D-01, 5.7D-01, 2.2D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 6.079493 5 C px 273 -5.304995 10 C py
271 -5.269997 10 C s 213 -4.950914 8 C s
242 4.279872 9 C s 184 3.985647 7 C s
300 -3.950657 11 C s 101 3.706023 4 O s
97 2.854871 4 O s 155 -2.806210 6 C s
Vector 353 Occ=0.000000D+00 E= 3.845898D+00
MO Center= -1.3D-01, 4.7D-01, 5.6D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 12.424044 9 C s 184 12.243534 7 C s
213 -12.051607 8 C s 271 -12.035610 10 C s
155 -11.101477 6 C s 126 9.174742 5 C s
214 5.697117 8 C px 244 5.139183 9 C py
217 -4.719971 8 C s 127 4.379550 5 C px
Vector 354 Occ=0.000000D+00 E= 3.856483D+00
MO Center= 5.8D-01, 1.7D-01, 1.8D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
429 -4.887265 19 H s 227 4.451215 8 C dxx
199 -4.209241 7 C dxy 122 3.923844 5 C s
257 3.836890 9 C dxy 143 3.560485 5 C dyy
419 3.499139 18 H s 39 -3.182843 2 C s
286 3.104282 10 C dxy 439 3.024318 20 H s
Vector 355 Occ=0.000000D+00 E= 3.913281D+00
MO Center= -2.1D+00, 6.6D-01, -1.7D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.537081 5 C s 271 -5.750742 10 C s
97 -4.258844 4 O s 272 3.676414 10 C px
184 2.987778 7 C s 213 -2.913129 8 C s
155 -2.759520 6 C s 128 -2.471504 5 C py
358 -2.336972 13 O s 188 2.208071 7 C s
Vector 356 Occ=0.000000D+00 E= 3.939960D+00
MO Center= 1.6D-01, -1.9D-01, 2.3D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 14.832712 10 C s 126 -13.379679 5 C s
155 8.571397 6 C s 213 8.593417 8 C s
184 -8.144936 7 C s 242 -7.717768 9 C s
273 6.683548 10 C py 127 -6.355609 5 C px
170 -4.451763 6 C dxy 199 -4.250499 7 C dxy
Vector 357 Occ=0.000000D+00 E= 3.947748D+00
MO Center= -3.6D-01, -3.9D-01, 2.5D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.094309 5 C s 155 -7.274080 6 C s
271 -7.026829 10 C s 184 5.206834 7 C s
257 -3.947837 9 C dxy 213 -3.743444 8 C s
242 3.040838 9 C s 227 -2.981147 8 C dxx
429 2.768519 19 H s 43 -2.637810 2 C s
Vector 358 Occ=0.000000D+00 E= 3.967386D+00
MO Center= 2.4D+00, 1.1D+00, 3.3D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 3.988925 10 C s 126 -3.311409 5 C s
155 2.290584 6 C s 242 -2.121938 9 C s
184 -1.851956 7 C s 213 1.827365 8 C s
257 1.294320 9 C dxy 214 -1.050822 8 C px
199 -1.041814 7 C dxy 157 -1.036015 6 C py
Vector 359 Occ=0.000000D+00 E= 3.978694D+00
MO Center= -2.2D+00, 3.5D-01, 1.0D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.287076 5 C s 271 -3.167370 10 C s
97 -2.244342 4 O s 242 1.977100 9 C s
14 1.917441 1 C s 243 -1.583085 9 C px
184 1.497209 7 C s 155 -1.454722 6 C s
213 -1.356963 8 C s 302 1.215395 11 C py
Vector 360 Occ=0.000000D+00 E= 4.004215D+00
MO Center= 2.1D+00, 1.0D+00, 3.5D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 1.516259 9 C s 271 -1.339530 10 C s
126 1.070481 5 C s 315 0.988299 11 C dxy
272 -0.939019 10 C px 155 -0.837364 6 C s
184 0.797410 7 C s 285 0.710201 10 C dxx
301 0.704409 11 C px 362 0.704085 13 O s
Vector 361 Occ=0.000000D+00 E= 4.007689D+00
MO Center= 6.8D-02, -1.2D+00, -3.9D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.351699 9 C s 272 -4.412373 10 C px
155 -3.248338 6 C s 213 -3.235601 8 C s
271 -3.015408 10 C s 184 2.975001 7 C s
301 2.611182 11 C px 243 -2.459219 9 C px
329 -2.346809 12 O s 128 2.284806 5 C py
Vector 362 Occ=0.000000D+00 E= 4.018124D+00
MO Center= 7.4D-01, 9.9D-01, 3.4D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 1.242581 9 C s 272 -1.176415 10 C px
43 0.969267 2 C s 273 0.953852 10 C py
128 0.933586 5 C py 243 -0.933409 9 C px
450 0.815851 21 H s 126 -0.806743 5 C s
11 -0.797246 1 C px 141 0.798106 5 C dxy
Vector 363 Occ=0.000000D+00 E= 4.030386D+00
MO Center= -1.6D+00, 7.1D-01, -1.4D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.732064 5 C s 271 -3.436281 10 C s
14 -2.969751 1 C s 273 -2.214905 10 C py
184 1.975545 7 C s 155 -1.807441 6 C s
128 -1.782165 5 C py 11 1.732348 1 C px
242 1.704583 9 C s 213 -1.690520 8 C s
Vector 364 Occ=0.000000D+00 E= 4.043905D+00
MO Center= 1.7D+00, 8.7D-01, 2.9D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.093948 1 C s 43 -1.489310 2 C s
217 1.417810 8 C s 242 -1.155833 9 C s
131 1.071177 5 C px 160 -1.050452 6 C px
184 -1.031700 7 C s 213 0.974152 8 C s
155 0.888637 6 C s 159 -0.832701 6 C s
Vector 365 Occ=0.000000D+00 E= 4.052608D+00
MO Center= 3.9D-01, 1.8D-01, 1.5D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 4.426936 11 C s 273 4.395990 10 C py
126 -3.972078 5 C s 14 -3.606834 1 C s
128 3.408097 5 C py 43 3.279748 2 C s
170 -3.260797 6 C dxy 141 3.222427 5 C dxy
127 -2.554444 5 C px 285 -2.561876 10 C dxx
Vector 366 Occ=0.000000D+00 E= 4.095839D+00
MO Center= 9.2D-01, 1.5D-01, 1.6D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 9.374996 10 C s 242 -6.989250 9 C s
126 -6.893004 5 C s 213 6.399413 8 C s
227 -5.542879 8 C dxx 429 5.337183 19 H s
257 -3.530056 9 C dxy 209 -3.310468 8 C s
439 -3.324991 20 H s 259 2.903811 9 C dyy
Vector 367 Occ=0.000000D+00 E= 4.118898D+00
MO Center= -8.3D-01, 9.1D-01, 2.9D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.272993 7 C s 271 -4.909746 10 C s
419 4.140516 18 H s 14 3.735713 1 C s
213 -3.609030 8 C s 242 3.440182 9 C s
201 -3.270364 7 C dyy 97 -3.202357 4 O s
180 -3.160280 7 C s 199 -3.174971 7 C dxy
Vector 368 Occ=0.000000D+00 E= 4.124853D+00
MO Center= -2.8D+00, 6.9D-01, -1.7D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.858719 5 C s 242 -2.170058 9 C s
419 -2.150292 18 H s 272 2.129522 10 C px
450 -2.125791 21 H s 199 2.094993 7 C dxy
128 -2.002905 5 C py 273 -1.967825 10 C py
184 -1.759278 7 C s 97 1.690656 4 O s
Vector 369 Occ=0.000000D+00 E= 4.138491D+00
MO Center= -1.5D+00, 7.8D-01, -1.5D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -9.237532 10 C s 126 8.779810 5 C s
184 7.028610 7 C s 155 -6.314131 6 C s
213 -6.158192 8 C s 242 4.944263 9 C s
14 -2.931247 1 C s 127 2.811801 5 C px
188 2.807304 7 C s 419 2.688246 18 H s
Vector 370 Occ=0.000000D+00 E= 4.150164D+00
MO Center= 1.4D+00, 3.9D-01, 2.3D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.834363 7 C s 126 4.997035 5 C s
213 -4.571289 8 C s 257 -4.061492 9 C dxy
439 -3.676961 20 H s 180 -3.237745 7 C s
141 3.211645 5 C dxy 419 3.128808 18 H s
286 -3.005891 10 C dxy 271 -2.949261 10 C s
Vector 371 Occ=0.000000D+00 E= 4.155337D+00
MO Center= -2.4D+00, 4.7D-01, 1.6D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.285695 4 O s 242 -3.710699 9 C s
184 -3.163802 7 C s 419 -2.401933 18 H s
155 2.379005 6 C s 199 2.328654 7 C dxy
271 2.296678 10 C s 213 2.159220 8 C s
170 2.024787 6 C dxy 201 1.971999 7 C dyy
Vector 372 Occ=0.000000D+00 E= 4.172284D+00
MO Center= 1.7D+00, 8.0D-01, 3.3D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -5.291722 9 C s 409 -5.016621 17 H s
213 4.926789 8 C s 155 -4.464558 6 C s
439 -4.176888 20 H s 170 -3.341389 6 C dxy
259 3.275989 9 C dyy 209 -3.109377 8 C s
127 2.973399 5 C px 429 2.924862 19 H s
Vector 373 Occ=0.000000D+00 E= 4.195233D+00
MO Center= 5.8D-01, 3.1D-01, 2.8D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 9.216740 6 C s 184 -7.924316 7 C s
213 6.852255 8 C s 242 -4.413222 9 C s
300 4.109225 11 C s 288 3.577767 10 C dyy
286 3.157129 10 C dxy 214 -2.938111 8 C px
126 -2.904052 5 C s 128 -2.805214 5 C py
Vector 374 Occ=0.000000D+00 E= 4.230216D+00
MO Center= 8.9D-01, 6.5D-01, 3.2D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 10.292225 6 C s 242 -9.506653 9 C s
184 -9.015815 7 C s 213 8.616090 8 C s
126 -6.553212 5 C s 151 -4.839415 6 C s
271 4.574279 10 C s 238 4.461367 9 C s
180 4.181469 7 C s 169 -3.709893 6 C dxx
Vector 375 Occ=0.000000D+00 E= 4.260429D+00
MO Center= 7.2D-02, -2.3D-01, 2.2D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 4.643191 8 C s 184 -3.943498 7 C s
217 -3.458050 8 C s 170 -3.394844 6 C dxy
199 -3.233636 7 C dxy 68 -2.964081 3 O s
159 2.784515 6 C s 271 -2.627676 10 C s
450 2.373498 21 H s 230 -2.188828 8 C dyy
Vector 376 Occ=0.000000D+00 E= 4.269921D+00
MO Center= 1.7D+00, 9.4D-01, 3.3D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.213207 5 C s 244 2.978209 9 C py
213 -2.895909 8 C s 184 -2.480146 7 C s
257 -2.429575 9 C dxy 215 2.202497 8 C py
273 -2.157818 10 C py 156 2.033831 6 C px
155 -2.006783 6 C s 170 -1.942635 6 C dxy
Vector 377 Occ=0.000000D+00 E= 4.274552D+00
MO Center= -1.9D+00, 4.5D-02, 2.4D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 2.859637 10 C s 242 -2.429914 9 C s
39 2.019643 2 C s 409 1.953685 17 H s
10 -1.744513 1 C s 302 1.719807 11 C py
68 -1.703483 3 O s 272 1.707733 10 C px
329 1.668937 12 O s 217 -1.573096 8 C s
Vector 378 Occ=0.000000D+00 E= 4.302168D+00
MO Center= 1.3D+00, 3.6D-01, 2.7D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 4.289284 10 C s 156 3.994506 6 C px
126 -3.687391 5 C s 185 3.546613 7 C px
155 3.292499 6 C s 217 2.858845 8 C s
128 2.707190 5 C py 184 -2.690273 7 C s
122 2.631237 5 C s 329 -2.528971 12 O s
Vector 379 Occ=0.000000D+00 E= 4.339977D+00
MO Center= 1.5D+00, 6.2D-01, 3.0D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 4.870416 8 C py 126 4.252146 5 C s
185 -3.989455 7 C px 300 -3.954519 11 C s
140 3.907011 5 C dxx 243 3.920466 9 C px
159 3.652888 6 C s 288 -3.630564 10 C dyy
217 -3.473332 8 C s 304 -3.483031 11 C s
Vector 380 Occ=0.000000D+00 E= 4.404625D+00
MO Center= 7.1D-01, 7.8D-02, 3.4D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 5.824615 5 C py 156 5.056292 6 C px
215 -4.895691 8 C py 185 4.762358 7 C px
213 4.563701 8 C s 242 -4.123400 9 C s
272 -4.013187 10 C px 244 -3.959237 9 C py
273 3.830641 10 C py 243 -3.502716 9 C px
Vector 381 Occ=0.000000D+00 E= 4.411322D+00
MO Center= -3.3D-01, -5.3D-01, 3.5D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 4.573706 10 C px 128 -3.479419 5 C py
185 -3.250119 7 C px 243 3.129300 9 C px
215 3.050588 8 C py 156 -2.941616 6 C px
409 -2.447864 17 H s 180 -2.195600 7 C s
140 -2.019341 5 C dxx 419 2.015082 18 H s
Vector 382 Occ=0.000000D+00 E= 4.444868D+00
MO Center= 1.4D+00, 3.8D-01, 3.0D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.165145 5 C s 217 -5.995116 8 C s
429 -5.960830 19 H s 128 -5.930514 5 C py
272 5.547772 10 C px 227 5.404481 8 C dxx
439 4.464259 20 H s 159 4.387097 6 C s
257 3.783209 9 C dxy 243 3.415683 9 C px
Vector 383 Occ=0.000000D+00 E= 4.576845D+00
MO Center= 1.2D+00, -3.0D-01, 1.6D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
439 4.951458 20 H s 170 4.791673 6 C dxy
199 3.932966 7 C dxy 300 3.548598 11 C s
184 3.202019 7 C s 259 -2.995337 9 C dyy
419 -2.949697 18 H s 217 -2.640892 8 C s
409 2.651277 17 H s 242 -2.321181 9 C s
Vector 384 Occ=0.000000D+00 E= 4.628874D+00
MO Center= 1.4D+00, 4.9D-01, 3.0D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.821093 5 C s 271 -10.038419 10 C s
242 8.371145 9 C s 213 -7.658108 8 C s
143 -7.501004 5 C dyy 286 -7.185384 10 C dxy
155 -6.944110 6 C s 151 6.596793 6 C s
209 6.333094 8 C s 122 -6.112290 5 C s
Vector 385 Occ=0.000000D+00 E= 4.689941D+00
MO Center= -3.0D+00, 7.6D-01, -1.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.564423 1 C s 43 -4.718973 2 C s
39 2.059712 2 C s 6 1.865833 1 C s
44 1.717527 2 C px 36 1.623750 2 C px
10 -1.578594 1 C s 7 1.543833 1 C px
24 1.461320 1 C dxx 53 -1.433136 2 C dxx
Vector 386 Occ=0.000000D+00 E= 4.729788D+00
MO Center= 2.3D+00, 8.2D-01, 3.1D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -4.504308 10 C s 184 4.361621 7 C s
242 3.880895 9 C s 155 -2.906373 6 C s
286 -2.887294 10 C dxy 217 2.604597 8 C s
131 2.512869 5 C px 126 2.499814 5 C s
429 -2.426888 19 H s 300 -2.068094 11 C s
Vector 387 Occ=0.000000D+00 E= 4.788018D+00
MO Center= 1.2D+00, 7.2D-01, 3.6D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.444768 6 C s 242 -3.557014 9 C s
170 -3.216615 6 C dxy 409 -3.095527 17 H s
257 2.605506 9 C dxy 272 2.029546 10 C px
127 -1.948647 5 C px 439 1.950779 20 H s
126 1.764358 5 C s 160 -1.739250 6 C px
Vector 388 Occ=0.000000D+00 E= 4.997047D+00
MO Center= 1.4D+00, 1.6D-01, 2.4D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.219443 5 C s 101 -1.918546 4 O s
271 1.901537 10 C s 14 -1.874247 1 C s
122 -1.728415 5 C s 304 1.720969 11 C s
300 1.698776 11 C s 429 1.664293 19 H s
239 -1.650026 9 C px 277 1.645016 10 C py
Vector 389 Occ=0.000000D+00 E= 5.045759D+00
MO Center= -3.2D+00, 4.9D-01, -1.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 1.153831 5 C py 272 -0.962409 10 C px
8 -0.954997 1 C py 271 0.949575 10 C s
9 -0.862526 1 C pz 393 -0.857529 15 H py
389 -0.836968 15 H s 384 -0.751875 14 H pz
155 -0.731780 6 C s 390 0.683499 15 H s
Vector 390 Occ=0.000000D+00 E= 5.079034D+00
MO Center= -9.0D-01, -2.1D+00, 1.1D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
357 1.429866 13 O pz 353 -1.148712 13 O pz
361 -1.056208 13 O pz 217 1.009344 8 C s
126 -0.803594 5 C s 14 -0.725578 1 C s
188 0.721603 7 C s 304 -0.650112 11 C s
365 0.640450 13 O pz 273 0.594399 10 C py
Vector 391 Occ=0.000000D+00 E= 5.107647D+00
MO Center= -3.7D-01, 5.4D-01, -1.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.749793 2 C s 14 -1.565539 1 C s
286 -1.271459 10 C dxy 124 1.055970 5 C py
126 1.050823 5 C s 182 1.024057 7 C py
184 0.974203 7 C s 180 -0.915605 7 C s
228 -0.893719 8 C dxy 268 -0.888798 10 C px
Vector 392 Occ=0.000000D+00 E= 5.117608D+00
MO Center= -1.1D+00, 9.9D-01, -3.5D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -1.941815 2 C s 14 1.929983 1 C s
126 -1.481736 5 C s 188 -1.288631 7 C s
131 -1.268133 5 C px 160 1.059261 6 C px
124 0.995436 5 C py 44 0.975937 2 C px
39 0.963356 2 C s 153 0.862484 6 C py
Vector 393 Occ=0.000000D+00 E= 5.121515D+00
MO Center= 2.4D-01, -1.6D+00, -3.3D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 1.505144 8 C s 126 1.488138 5 C s
304 -1.418139 11 C s 188 1.341669 7 C s
14 1.249602 1 C s 248 -1.249171 9 C py
160 -1.197043 6 C px 328 -1.195965 12 O pz
131 1.144420 5 C px 324 0.961360 12 O pz
Vector 394 Occ=0.000000D+00 E= 5.132339D+00
MO Center= 1.8D+00, 3.6D-01, 1.9D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 1.917780 6 C px 300 1.605767 11 C s
217 -1.596363 8 C s 248 1.601720 9 C py
188 -1.573139 7 C s 151 -1.476351 6 C s
155 1.398390 6 C s 180 1.356838 7 C s
304 1.355338 11 C s 126 -1.346198 5 C s
Vector 395 Occ=0.000000D+00 E= 5.143512D+00
MO Center= -1.0D+00, 1.2D+00, -5.7D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.041995 4 O s 127 0.995001 5 C px
209 -0.911373 8 C s 156 -0.899110 6 C px
155 -0.893642 6 C s 184 0.889547 7 C s
66 0.873268 3 O py 67 0.873540 3 O pz
101 0.858810 4 O s 141 -0.830066 5 C dxy
Vector 396 Occ=0.000000D+00 E= 5.242244D+00
MO Center= 1.3D+00, 7.9D-01, 3.6D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 4.662796 8 C dxx 201 -3.984735 7 C dyy
257 3.682755 9 C dxy 429 -3.525168 19 H s
419 3.469407 18 H s 273 3.247466 10 C py
180 -2.794882 7 C s 209 2.770158 8 C s
170 -2.668853 6 C dxy 128 2.477297 5 C py
Vector 397 Occ=0.000000D+00 E= 5.256251D+00
MO Center= 6.1D-01, 6.3D-01, 3.4D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 3.983870 5 C py 272 -3.882809 10 C px
199 3.389750 7 C dxy 155 -3.165869 6 C s
227 -3.169810 8 C dxx 170 2.636178 6 C dxy
429 2.622903 19 H s 101 2.493615 4 O s
259 2.304394 9 C dyy 188 2.261806 7 C s
Vector 398 Occ=0.000000D+00 E= 5.339758D+00
MO Center= -4.0D-01, 8.3D-01, -4.4D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.419329 1 C s 217 3.086066 8 C s
43 -2.753744 2 C s 101 2.753727 4 O s
40 -2.371804 2 C px 159 -2.267059 6 C s
44 1.961162 2 C px 39 -1.932700 2 C s
141 1.818287 5 C dxy 228 1.670214 8 C dxy
Vector 399 Occ=0.000000D+00 E= 5.370706D+00
MO Center= -2.2D-01, 5.0D-01, -2.9D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 -3.412109 5 C py 14 3.386655 1 C s
43 -2.792995 2 C s 272 2.741614 10 C px
155 2.166218 6 C s 44 1.865570 2 C px
141 -1.770536 5 C dxy 157 -1.717609 6 C py
271 -1.706758 10 C s 228 -1.679139 8 C dxy
Vector 400 Occ=0.000000D+00 E= 5.431912D+00
MO Center= 8.3D-01, -1.7D+00, -1.8D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 3.615115 10 C dxy 273 -2.837690 10 C py
141 -2.685506 5 C dxy 124 -2.143461 5 C py
302 -1.883325 11 C py 358 -1.783280 13 O s
288 -1.670973 10 C dyy 127 1.553037 5 C px
301 -1.535454 11 C px 128 -1.475336 5 C py
Vector 401 Occ=0.000000D+00 E= 5.641353D+00
MO Center= -1.3D+00, 5.2D-01, 1.7D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
273 3.405656 10 C py 271 3.047066 10 C s
217 2.569528 8 C s 140 -2.493481 5 C dxx
127 -2.391043 5 C px 170 -2.374142 6 C dxy
300 2.281476 11 C s 128 2.255321 5 C py
39 2.222017 2 C s 43 -1.936039 2 C s
Vector 402 Occ=0.000000D+00 E= 5.774708D+00
MO Center= -6.5D-01, -2.0D+00, 1.3D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 3.569324 10 C s 126 -2.994156 5 C s
272 -2.355127 10 C px 285 -2.293043 10 C dxx
300 -1.902471 11 C s 362 1.846687 13 O s
329 -1.741568 12 O s 128 1.726418 5 C py
302 -1.667202 11 C py 143 1.639018 5 C dyy
Vector 403 Occ=0.000000D+00 E= 5.953700D+00
MO Center= -9.8D-01, 3.9D-01, 2.7D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.671715 6 C s 271 4.482292 10 C s
127 -4.182899 5 C px 242 -3.765423 9 C s
184 -3.068999 7 C s 126 -2.932010 5 C s
272 2.873037 10 C px 273 2.377022 10 C py
170 -2.240832 6 C dxy 213 2.061829 8 C s
Vector 404 Occ=0.000000D+00 E= 6.133478D+00
MO Center= -3.0D-01, -2.1D+00, 1.5D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 3.465322 10 C dxy 155 2.619589 6 C s
242 -2.034703 9 C s 257 1.939461 9 C dxy
143 1.877996 5 C dyy 298 -1.742670 11 C py
128 -1.649323 5 C py 126 -1.579792 5 C s
184 -1.576840 7 C s 272 1.505079 10 C px
Vector 405 Occ=0.000000D+00 E= 6.327809D+00
MO Center= -1.6D+00, 1.5D+00, -8.5D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 2.324991 2 C s 155 -2.321945 6 C s
39 -1.983974 2 C s 38 -1.955560 2 C pz
37 1.886846 2 C py 67 -1.560977 3 O pz
66 1.547973 3 O py 126 1.477137 5 C s
184 1.417788 7 C s 57 -1.395388 2 C dyz
Vector 406 Occ=0.000000D+00 E= 6.470113D+00
MO Center= 4.7D-01, -2.6D+00, -2.4D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 2.712761 9 C s 315 2.493963 11 C dxy
297 -2.187644 11 C px 285 1.925215 10 C dxx
298 1.848264 11 C py 317 -1.829535 11 C dyy
238 -1.605171 9 C s 296 -1.604189 11 C s
327 1.575490 12 O py 213 -1.487518 8 C s
Vector 407 Occ=0.000000D+00 E= 6.823483D+00
MO Center= 6.2D-01, -2.7D+00, -3.6D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 -1.283109 12 O dxz 126 1.240527 5 C s
341 -1.009439 12 O dyz 368 -0.780209 13 O dxz
272 0.720850 10 C px 273 -0.702144 10 C py
345 0.641773 12 O dxz 155 -0.551540 6 C s
347 0.513011 12 O dyz 301 -0.433804 11 C px
Vector 408 Occ=0.000000D+00 E= 6.836962D+00
MO Center= -1.5D+00, 1.6D+00, -1.0D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 -1.338188 6 C px 77 1.304070 3 O dxy
78 1.137510 3 O dxz 97 1.056166 4 O s
128 -0.949574 5 C py 184 0.796872 7 C s
83 -0.693389 3 O dxy 185 -0.661272 7 C px
143 -0.638607 5 C dyy 84 -0.609310 3 O dxz
Vector 409 Occ=0.000000D+00 E= 6.901679D+00
MO Center= -1.5D+00, 1.7D+00, -1.1D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 1.411592 5 C px 101 1.284146 4 O s
97 1.183643 4 O s 155 -1.086278 6 C s
273 -1.045758 10 C py 39 -1.004824 2 C s
80 0.916248 3 O dyz 184 0.895326 7 C s
271 -0.896754 10 C s 76 -0.834266 3 O dxx
Vector 410 Occ=0.000000D+00 E= 6.914834D+00
MO Center= -5.5D-01, -2.3D+00, 7.9D-03, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
370 1.538191 13 O dyz 217 1.259324 8 C s
272 -1.204564 10 C px 97 1.153319 4 O s
128 1.122886 5 C py 155 -1.127637 6 C s
242 0.961179 9 C s 376 -0.939063 13 O dyz
160 -0.757499 6 C px 159 -0.676090 6 C s
Vector 411 Occ=0.000000D+00 E= 6.948000D+00
MO Center= 8.8D-01, -2.7D+00, -4.6D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.529112 5 C s 301 -1.286179 11 C px
273 -1.243167 10 C py 358 -1.208736 13 O s
338 1.101829 12 O dxy 315 1.060470 11 C dxy
127 1.010498 5 C px 329 0.996162 12 O s
362 -0.946163 13 O s 271 -0.837390 10 C s
Vector 412 Occ=0.000000D+00 E= 7.018928D+00
MO Center= -1.3D+00, 6.1D-01, -4.6D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 1.782363 5 C py 155 -1.482268 6 C s
272 -1.390714 10 C px 271 1.324405 10 C s
141 -1.012894 5 C dxy 242 0.930090 9 C s
170 -0.834072 6 C dxy 107 0.810509 4 O dxz
273 0.776206 10 C py 79 0.651006 3 O dyy
Vector 413 Occ=0.000000D+00 E= 7.027106D+00
MO Center= -6.6D-01, -1.7D+00, -1.1D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 1.349126 13 O dxz 155 1.116084 6 C s
374 -0.959813 13 O dxz 170 0.829300 6 C dxy
271 -0.804621 10 C s 128 -0.763184 5 C py
43 0.655092 2 C s 286 -0.613137 10 C dxy
339 -0.609495 12 O dxz 316 -0.551149 11 C dxz
Vector 414 Occ=0.000000D+00 E= 7.071023D+00
MO Center= -1.2D+00, 4.9D-01, 6.9D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.793445 4 O s 217 1.490755 8 C s
109 1.317858 4 O dyz 155 -1.304250 6 C s
122 -1.145512 5 C s 126 1.118104 5 C s
115 -0.996814 4 O dyz 140 -0.999143 5 C dxx
160 -0.856001 6 C px 159 -0.850956 6 C s
Vector 415 Occ=0.000000D+00 E= 7.122443D+00
MO Center= -4.0D-02, -1.6D+00, -2.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 1.059173 11 C dxy 341 -0.881898 12 O dyz
126 0.854811 5 C s 286 0.775051 10 C dxy
347 0.708040 12 O dyz 339 0.671285 12 O dxz
170 -0.637514 6 C dxy 43 -0.607050 2 C s
128 -0.560184 5 C py 345 -0.540163 12 O dxz
Vector 416 Occ=0.000000D+00 E= 7.132121D+00
MO Center= -6.0D-01, -6.4D-01, -2.5D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 1.214741 10 C dxy 170 -1.055419 6 C dxy
257 0.864636 9 C dxy 341 0.811725 12 O dyz
143 0.760666 5 C dyy 199 -0.687125 7 C dxy
107 0.655744 4 O dxz 409 -0.634777 17 H s
347 -0.608431 12 O dyz 140 -0.583619 5 C dxx
Vector 417 Occ=0.000000D+00 E= 7.197563D+00
MO Center= -1.1D+00, 6.2D-02, 1.2D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 -1.252863 5 C dxy 286 -1.232432 10 C dxy
107 1.144822 4 O dxz 106 1.008771 4 O dxy
113 -0.986003 4 O dxz 257 -0.944279 9 C dxy
97 -0.931067 4 O s 112 -0.893050 4 O dxy
315 -0.821299 11 C dxy 155 -0.799300 6 C s
Vector 418 Occ=0.000000D+00 E= 7.281087D+00
MO Center= -4.1D-01, -2.0D+00, -1.0D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 4.617073 13 O s 329 -3.031549 12 O s
301 3.003251 11 C px 272 -2.157287 10 C px
126 -2.122001 5 C s 333 -1.560636 12 O s
68 1.530866 3 O s 302 -1.487362 11 C py
362 1.418000 13 O s 242 1.397242 9 C s
Vector 419 Occ=0.000000D+00 E= 7.295936D+00
MO Center= -1.4D+00, 1.0D+00, -7.7D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.437470 3 O s 39 2.018436 2 C s
42 1.958382 2 C pz 101 -1.926631 4 O s
41 -1.870556 2 C py 56 -1.455458 2 C dyy
58 -1.353441 2 C dzz 300 1.306067 11 C s
69 -1.238639 3 O px 71 1.198026 3 O pz
Vector 420 Occ=0.000000D+00 E= 7.330530D+00
MO Center= 1.4D-01, -1.6D+00, -4.8D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.622525 3 O s 329 2.359725 12 O s
317 -2.190585 11 C dyy 286 1.967768 10 C dxy
97 1.780154 4 O s 242 1.641105 9 C s
271 -1.401777 10 C s 155 -1.308218 6 C s
330 -1.277825 12 O px 257 1.232493 9 C dxy
Vector 421 Occ=0.000000D+00 E= 7.367437D+00
MO Center= -7.4D-01, -8.4D-02, -5.7D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.040829 3 O s 97 2.760555 4 O s
53 -1.929386 2 C dxx 10 -1.685756 1 C s
358 1.631802 13 O s 39 1.314462 2 C s
35 -1.306209 2 C s 86 -1.151458 3 O dyz
71 1.132276 3 O pz 70 -1.110550 3 O py
Vector 422 Occ=0.000000D+00 E= 7.391565D+00
MO Center= -8.9D-02, -2.0D+00, -2.2D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 4.421058 13 O s 329 3.874547 12 O s
314 -2.557721 11 C dxx 126 2.415939 5 C s
68 -2.019764 3 O s 242 2.003654 9 C s
296 -1.921882 11 C s 317 -1.775720 11 C dyy
331 1.734755 12 O py 273 -1.687628 10 C py
Vector 423 Occ=0.000000D+00 E= 7.468857D+00
MO Center= -1.0D+00, -5.6D-01, 1.6D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.072245 5 C s 14 -2.004023 1 C s
97 1.933219 4 O s 271 -1.872409 10 C s
155 -1.720403 6 C s 329 1.703029 12 O s
43 1.642664 2 C s 213 -1.569468 8 C s
304 1.524963 11 C s 314 -1.365001 11 C dxx
Vector 424 Occ=0.000000D+00 E= 7.494952D+00
MO Center= -9.4D-01, -9.2D-01, 1.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 2.117367 12 O s 217 2.016901 8 C s
300 1.813004 11 C s 159 -1.788756 6 C s
141 1.771161 5 C dxy 43 -1.742557 2 C s
14 1.605558 1 C s 126 1.593504 5 C s
314 -1.438437 11 C dxx 304 1.416240 11 C s
Vector 425 Occ=0.000000D+00 E= 7.581849D+00
MO Center= -1.0D+00, -5.8D-01, 2.6D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.960029 4 O s 155 -2.552617 6 C s
127 2.471399 5 C px 98 2.329202 4 O px
122 -1.986793 5 C s 242 1.595854 9 C s
271 -1.557188 10 C s 272 -1.431128 10 C px
140 -1.292024 5 C dxx 143 -1.255209 5 C dyy
Vector 426 Occ=0.000000D+00 E= 7.652370D+00
MO Center= -9.0D-01, -1.2D+00, 2.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
273 -2.389779 10 C py 97 2.247221 4 O s
127 2.069942 5 C px 358 2.016955 13 O s
449 -1.878833 21 H s 98 1.869303 4 O px
126 1.748199 5 C s 140 -1.717599 5 C dxx
122 -1.592981 5 C s 373 -1.436250 13 O dxy
Vector 427 Occ=0.000000D+00 E= 8.613487D+00
MO Center= 1.8D+00, 7.1D-01, 3.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 3.548183 8 C s 126 3.453229 5 C s
180 3.326870 7 C s 238 3.066035 9 C s
151 3.039740 6 C s 14 2.793248 1 C s
184 2.592864 7 C s 43 -2.476975 2 C s
267 2.475289 10 C s 242 2.093283 9 C s
Vector 428 Occ=0.000000D+00 E= 8.742758D+00
MO Center= 1.5D+00, 4.5D-01, 2.9D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 -3.755339 9 C s 151 3.698723 6 C s
267 -3.584934 10 C s 180 3.034459 7 C s
271 -2.689260 10 C s 184 2.627198 7 C s
155 2.461626 6 C s 242 -2.264708 9 C s
284 1.683700 10 C dzz 255 1.656890 9 C dzz
Vector 429 Occ=0.000000D+00 E= 8.752131D+00
MO Center= 1.2D+00, 5.1D-01, 3.1D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.104357 5 C s 122 3.653252 5 C s
209 -3.525330 8 C s 213 -3.090136 8 C s
267 2.988203 10 C s 151 2.458593 6 C s
140 -2.433186 5 C dxx 134 -2.036898 5 C dxx
139 -2.044396 5 C dzz 137 -2.007861 5 C dyy
Vector 430 Occ=0.000000D+00 E= 8.823819D+00
MO Center= -3.1D+00, 8.5D-01, -2.1D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.126080 1 C s 6 5.980401 1 C s
39 4.124940 2 C s 14 3.513795 1 C s
43 -3.330946 2 C s 18 -2.829144 1 C dxx
21 -2.827386 1 C dyy 23 -2.825699 1 C dzz
35 2.689367 2 C s 27 -2.189604 1 C dyy
Vector 431 Occ=0.000000D+00 E= 8.898291D+00
MO Center= -1.4D+00, 1.2D-01, -2.9D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.131418 2 C s 10 -4.821487 1 C s
35 3.998987 2 C s 300 -3.987354 11 C s
296 -3.144710 11 C s 50 -2.304267 2 C dyy
52 -2.307049 2 C dzz 56 -2.299720 2 C dyy
58 -2.306152 2 C dzz 47 -2.249057 2 C dxx
Vector 432 Occ=0.000000D+00 E= 8.905527D+00
MO Center= -3.9D-01, -9.7D-01, -1.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 6.789550 11 C s 39 5.518199 2 C s
296 4.564594 11 C s 10 -3.331772 1 C s
304 2.679118 11 C s 35 2.522514 2 C s
308 -2.475448 11 C dxx 311 -2.478110 11 C dyy
313 -2.467294 11 C dzz 314 -2.458729 11 C dxx
Vector 433 Occ=0.000000D+00 E= 8.977200D+00
MO Center= 1.5D+00, 6.9D-01, 3.4D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.816719 7 C s 271 5.360880 10 C s
155 -4.573955 6 C s 242 -4.181206 9 C s
188 -3.525746 7 C s 304 3.464324 11 C s
180 3.339965 7 C s 151 -2.710310 6 C s
267 2.679203 10 C s 300 -2.614280 11 C s
Vector 434 Occ=0.000000D+00 E= 8.994694D+00
MO Center= 1.6D+00, 4.9D-01, 2.9D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.124907 5 C s 213 5.626909 8 C s
155 -4.426668 6 C s 217 -4.340435 8 C s
159 3.657977 6 C s 242 -3.365872 9 C s
209 3.267970 8 C s 271 -2.664700 10 C s
122 2.526938 5 C s 140 -2.363081 5 C dxx
Vector 435 Occ=0.000000D+00 E= 9.105395D+00
MO Center= 1.5D+00, 3.7D-01, 2.8D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.135190 5 C s 271 -8.148063 10 C s
242 7.002091 9 C s 155 -6.588233 6 C s
213 -6.262650 8 C s 184 6.009661 7 C s
300 2.928598 11 C s 238 2.346392 9 C s
209 -2.154355 8 C s 217 2.092470 8 C s
Vector 436 Occ=0.000000D+00 E= 1.773414D+01
MO Center= -1.2D-01, -2.4D+00, -1.6D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
354 5.822802 13 O s 325 4.994337 12 O s
358 4.321096 13 O s 329 3.927035 12 O s
217 2.914205 8 C s 366 -2.472505 13 O dxx
369 -2.474965 13 O dyy 371 -2.484263 13 O dzz
337 -2.113072 12 O dxx 340 -2.118047 12 O dyy
Vector 437 Occ=0.000000D+00 E= 1.785576D+01
MO Center= -1.5D+00, 1.6D+00, -1.0D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 7.185297 3 O s 68 6.777896 3 O s
76 -3.143146 3 O dxx 79 -3.148088 3 O dyy
81 -3.148419 3 O dzz 217 -2.733605 8 C s
82 -2.694186 3 O dxx 85 -2.647860 3 O dyy
87 -2.645006 3 O dzz 72 -2.423557 3 O s
Vector 438 Occ=0.000000D+00 E= 1.798326D+01
MO Center= 9.6D-02, -2.3D+00, -2.0D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 6.092564 12 O s 325 5.405345 12 O s
358 -4.890301 13 O s 354 -4.359910 13 O s
126 2.880488 5 C s 337 -2.417003 12 O dxx
340 -2.425391 12 O dyy 342 -2.421868 12 O dzz
97 2.400352 4 O s 93 2.214776 4 O s
Vector 439 Occ=0.000000D+00 E= 1.801776D+01
MO Center= -1.1D+00, 6.4D-02, 3.2D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.551138 4 O s 93 6.742410 4 O s
108 -3.080585 4 O dyy 105 -3.057925 4 O dxx
110 -3.072046 4 O dzz 111 -2.885359 4 O dxx
116 -2.795037 4 O dzz 114 -2.779583 4 O dyy
127 2.375010 5 C px 68 -2.342482 3 O s
Vector 440 Occ=0.000000D+00 E= 3.482799D+01
MO Center= 1.8D+00, 6.3D-01, 3.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.068987 5 C s 242 3.275391 9 C s
14 3.236715 1 C s 209 3.228664 8 C s
184 3.163824 7 C s 151 2.861966 6 C s
238 2.711584 9 C s 180 2.692239 7 C s
43 -2.545855 2 C s 205 -2.154982 8 C s
Vector 441 Occ=0.000000D+00 E= 3.535129D+01
MO Center= -3.1D+00, 8.1D-01, -1.6D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.637709 1 C s 6 5.630709 1 C s
14 4.423846 1 C s 43 -4.206338 2 C s
2 -4.152151 1 C s 39 3.957687 2 C s
18 -2.541728 1 C dxx 21 -2.530470 1 C dyy
23 -2.528944 1 C dzz 24 -2.485181 1 C dxx
Vector 442 Occ=0.000000D+00 E= 3.582754D+01
MO Center= 1.5D+00, 8.4D-02, 2.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 7.050052 11 C s 184 -5.760883 7 C s
242 4.300718 9 C s 271 -4.255509 10 C s
180 -3.978806 7 C s 176 3.104795 7 C s
296 2.831573 11 C s 292 -2.718832 11 C s
43 2.692948 2 C s 14 -2.544317 1 C s
Vector 443 Occ=0.000000D+00 E= 3.588767D+01
MO Center= -2.0D+00, 1.0D+00, -3.1D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.619773 2 C s 10 -5.918988 1 C s
35 4.237084 2 C s 31 -4.175988 2 C s
53 -3.371592 2 C dxx 56 -3.308187 2 C dyy
58 -3.245903 2 C dzz 50 -2.566584 2 C dyy
52 -2.570316 2 C dzz 47 -2.532940 2 C dxx
Vector 444 Occ=0.000000D+00 E= 3.596679D+01
MO Center= 1.7D+00, 9.7D-01, 3.8D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.153284 6 C s 213 -5.356633 8 C s
217 4.755394 8 C s 242 4.536088 9 C s
151 3.606880 6 C s 209 -3.249040 8 C s
147 -3.133428 6 C s 160 -2.793122 6 C px
172 -2.723812 6 C dyy 205 2.675883 8 C s
Vector 445 Occ=0.000000D+00 E= 3.614782D+01
MO Center= 1.3D+00, -4.7D-01, 1.1D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.762119 8 C s 304 -5.351214 11 C s
188 4.834295 7 C s 184 -4.100392 7 C s
267 -3.981189 10 C s 271 -3.922890 10 C s
300 -3.675039 11 C s 296 -3.531490 11 C s
209 3.171342 8 C s 159 3.028267 6 C s
Vector 446 Occ=0.000000D+00 E= 3.630662D+01
MO Center= 1.2D+00, -4.9D-01, 1.2D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 5.016132 10 C s 300 -4.683080 11 C s
238 4.511723 9 C s 126 -4.146007 5 C s
151 -3.412430 6 C s 234 -2.793901 9 C s
285 -2.383030 10 C dxx 127 -2.296608 5 C px
292 2.298121 11 C s 217 2.256744 8 C s
Vector 447 Occ=0.000000D+00 E= 3.639559D+01
MO Center= 7.2D-01, 2.6D-01, 2.6D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.894098 5 C s 122 3.716071 5 C s
242 -3.269227 9 C s 267 3.182485 10 C s
118 -3.090823 5 C s 180 -3.100094 7 C s
140 -3.002632 5 C dxx 217 -2.799969 8 C s
184 -2.603124 7 C s 300 -2.578901 11 C s
Vector 448 Occ=0.000000D+00 E= 3.686535D+01
MO Center= 9.4D-01, 4.0D-01, 3.0D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.996257 5 C s 271 -5.745957 10 C s
155 -4.441371 6 C s 122 4.085674 5 C s
242 3.936460 9 C s 300 3.636317 11 C s
118 -3.063627 5 C s 151 -2.978162 6 C s
209 -2.982725 8 C s 238 2.965638 9 C s
Vector 449 Occ=0.000000D+00 E= 6.723209D+01
MO Center= 1.3D-01, -2.4D+00, -2.9D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 4.697444 12 O s 325 3.923432 12 O s
354 3.372352 13 O s 358 3.266224 13 O s
321 -3.195991 12 O s 217 2.872421 8 C s
350 -2.693620 13 O s 159 -2.092618 6 C s
320 2.000349 12 O s 343 -1.831021 12 O dxx
Vector 450 Occ=0.000000D+00 E= 6.768150D+01
MO Center= -1.5D+00, 1.5D+00, -1.1D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.227397 3 O s 64 4.980551 3 O s
60 -4.200199 3 O s 217 -2.693961 8 C s
59 2.612526 3 O s 82 -2.518528 3 O dxx
85 -2.482321 3 O dyy 87 -2.482168 3 O dzz
72 -2.457350 3 O s 76 -2.287075 3 O dxx
Vector 451 Occ=0.000000D+00 E= 6.811351D+01
MO Center= -4.8D-02, -2.6D+00, -1.4D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 -6.060384 13 O s 329 5.914006 12 O s
354 -3.814321 13 O s 325 3.327226 12 O s
350 3.287174 13 O s 321 -2.911042 12 O s
126 2.728738 5 C s 272 2.320322 10 C px
377 2.065722 13 O dzz 349 -2.033514 13 O s
Vector 452 Occ=0.000000D+00 E= 6.898135D+01
MO Center= -1.2D+00, 3.4D-01, 4.7D-01, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.802626 4 O s 93 5.084117 4 O s
89 -4.476712 4 O s 127 3.170139 5 C px
217 -3.150913 8 C s 111 -3.052369 4 O dxx
116 -2.950611 4 O dzz 114 -2.921815 4 O dyy
88 2.742737 4 O s 108 -2.496324 4 O dyy
center of mass
--------------
x = 0.03231299 y = -0.04959132 z = -0.00646394
moments of inertia (a.u.)
------------------
1824.192818918256 272.948002439601 -218.005314514150
272.948002439601 2323.579253810472 -34.690529906737
-218.005314514150 -34.690529906737 3832.639737438661
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -47.000000 -47.000000 94.000000
1 1 0 0 -0.660322 -0.288150 -0.288150 -0.084022
1 0 1 0 1.578887 0.584152 0.584152 0.410583
1 0 0 1 0.845653 -0.073073 -0.073073 0.991800
2 2 0 0 -42.583880 -630.667018 -630.667018 1218.750155
2 1 1 0 3.145246 69.587911 69.587911 -136.030576
2 1 0 1 -0.361002 -57.465561 -57.465561 114.570120
2 0 2 0 -65.532220 -468.929577 -468.929577 872.326934
2 0 1 1 1.810936 -10.798418 -10.798418 23.407772
2 0 0 2 -58.078782 -70.950019 -70.950019 83.821255
Line search:
step= 1.00 grad=-5.6D-08 hess= 1.9D-08 energy= -648.178809 mode=accept
new step= 1.00 predicted energy= -648.178809
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 C 6.0000 -3.46486405 0.76177454 -0.14780583
2 C 6.0000 -2.02927131 1.09235450 -0.39126350
3 O 8.0000 -1.59646658 1.86881838 -1.18230627
4 O 8.0000 -1.22764951 0.34400659 0.44936715
5 C 6.0000 0.15768158 0.46454746 0.35177761
6 C 6.0000 0.75144137 1.69638574 0.56144948
7 C 6.0000 2.13067629 1.80294985 0.51955010
8 C 6.0000 2.91045817 0.68137484 0.27019487
9 C 6.0000 2.30372575 -0.54292239 0.06848961
10 C 6.0000 0.91654390 -0.68011130 0.10855920
11 C 6.0000 0.38247709 -2.06686617 -0.10917876
12 O 8.0000 1.08837902 -2.96578461 -0.47196458
13 O 8.0000 -0.91661037 -2.27894215 0.13616121
14 H 1.0000 -3.69829481 0.83862916 0.91407531
15 H 1.0000 -3.66019387 -0.26752056 -0.45545441
16 H 1.0000 -4.08997228 1.43616061 -0.72490887
17 H 1.0000 0.13242979 2.56269770 0.74586933
18 H 1.0000 2.59501428 2.76738678 0.68200205
19 H 1.0000 3.98901211 0.76308680 0.23660900
20 H 1.0000 2.88217810 -1.43608903 -0.12681152
21 H 1.0000 -1.32906896 -1.44878807 0.41276028
Atomic Mass
-----------
C 12.000000
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 779.8376423811
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0840217033 0.4105833876 0.9918001632
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C9H8O4 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 : 21
No. of electrons : 94
Alpha electrons : 47
Beta electrons : 47
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: 457
number of shells: 191
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-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.
--- ---------- --------- --------- ---------
C 0.70 49 20.0 434
O 0.60 49 18.0 434
H 0.35 45 21.0 434
Grid pruning is: on
Number of quadrature shells: 997
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 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.62462E-07
Largest S eigenvalue : 7.78642E-06
!! The overlap matrix has 5 vectors deemed linearly dependent with
eigenvalues:
4.62D-07 1.32D-06 3.50D-06 5.64D-06 7.79D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe0 formula=C9H8O4 charge=0 mult=1
Time after variat. SCF: 8739.5
Time prior to 1st pass: 8739.6
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.08 62083302
Stack Space remaining (MW): 62.26 62256188
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -648.1788094953 -1.43D+03 9.03D-07 8.90D-08 8797.4
d= 0,ls=0.0,diis 2 -648.1788094776 1.77D-08 5.74D-07 2.88D-07 8855.4
Total DFT energy = -648.178809477581
One electron energy = -2430.532941515253
Coulomb energy = 1088.056265149378
Exchange-Corr. energy = -85.539775492848
Nuclear repulsion energy = 779.837642381142
Numeric. integr. density = 93.999994341246
Total iterative time = 115.8s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.930202D+01
MO Center= -1.2D+00, 3.4D-01, 4.5D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.552835 4 O s 89 0.464187 4 O s
97 0.040651 4 O s
Vector 2 Occ=2.000000D+00 E=-1.925372D+01
MO Center= -9.2D-01, -2.3D+00, 1.4D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
349 0.552776 13 O s 350 0.464450 13 O s
358 0.031797 13 O s
Vector 3 Occ=2.000000D+00 E=-1.923253D+01
MO Center= -1.6D+00, 1.9D+00, -1.2D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.552749 3 O s 60 0.464518 3 O s
68 0.034362 3 O s
Vector 4 Occ=2.000000D+00 E=-1.919323D+01
MO Center= 1.1D+00, -3.0D+00, -4.7D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
320 0.552751 12 O s 321 0.464528 12 O s
329 0.034703 12 O s
Vector 5 Occ=2.000000D+00 E=-1.039242D+01
MO Center= -2.0D+00, 1.1D+00, -3.9D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565175 2 C s 31 0.455138 2 C s
39 0.078416 2 C s
Vector 6 Occ=2.000000D+00 E=-1.036346D+01
MO Center= 3.8D-01, -2.1D+00, -1.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
291 0.565209 11 C s 292 0.455025 11 C s
300 0.054864 11 C s 296 0.026044 11 C s
Vector 7 Occ=2.000000D+00 E=-1.032519D+01
MO Center= 1.6D-01, 4.6D-01, 3.5D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.565221 5 C s 118 0.454650 5 C s
126 0.047049 5 C s 122 0.029991 5 C s
Vector 8 Occ=2.000000D+00 E=-1.026776D+01
MO Center= 9.2D-01, -6.8D-01, 1.1D-01, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 0.565026 10 C s 263 0.454574 10 C s
271 0.036918 10 C s 267 0.032195 10 C s
Vector 9 Occ=2.000000D+00 E=-1.026013D+01
MO Center= -3.5D+00, 7.6D-01, -1.5D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565091 1 C s 2 0.455008 1 C s
10 0.055572 1 C s 14 0.031659 1 C s
6 0.027886 1 C s 43 -0.027499 2 C s
Vector 10 Occ=2.000000D+00 E=-1.025743D+01
MO Center= 2.1D+00, 1.8D+00, 5.2D-01, r^2= 8.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.556402 7 C s 176 0.447885 7 C s
146 0.096260 6 C s 147 0.077519 6 C s
184 0.041150 7 C s 180 0.031060 7 C s
Vector 11 Occ=2.000000D+00 E=-1.025547D+01
MO Center= 7.9D-01, 1.7D+00, 5.6D-01, r^2= 8.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.556820 6 C s 147 0.448092 6 C s
175 -0.096240 7 C s 176 -0.077423 7 C s
151 0.034009 6 C s 155 0.033449 6 C s
Vector 12 Occ=2.000000D+00 E=-1.025214D+01
MO Center= 2.3D+00, -5.3D-01, 7.1D-02, r^2= 5.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 0.561480 9 C s 234 0.451868 9 C s
204 0.062668 8 C s 205 0.050508 8 C s
238 0.033221 9 C s 242 0.031452 9 C s
Vector 13 Occ=2.000000D+00 E=-1.024910D+01
MO Center= 2.9D+00, 6.7D-01, 2.7D-01, r^2= 5.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 0.561176 8 C s 205 0.451683 8 C s
233 -0.062886 9 C s 234 -0.050540 9 C s
213 0.039437 8 C s 209 0.032712 8 C s
Vector 14 Occ=2.000000D+00 E=-1.183020D+00
MO Center= -1.3D+00, 7.2D-01, -3.6D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.418309 4 O s 97 0.255205 4 O s
64 0.230436 3 O s 35 0.197023 2 C s
68 0.147553 3 O s 89 -0.140018 4 O s
122 0.093123 5 C s 88 -0.090679 4 O s
31 -0.086184 2 C s 39 0.085176 2 C s
Vector 15 Occ=2.000000D+00 E=-1.141384D+00
MO Center= -2.7D-01, -2.1D+00, -5.1D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
354 0.407362 13 O s 325 0.242290 12 O s
358 0.241875 13 O s 296 0.221894 11 C s
350 -0.136639 13 O s 329 0.128300 12 O s
292 -0.095567 11 C s 349 -0.088593 13 O s
321 -0.082323 12 O s 64 -0.081347 3 O s
Vector 16 Occ=2.000000D+00 E=-1.098035D+00
MO Center= -1.5D+00, 1.2D+00, -5.5D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.415990 3 O s 93 -0.298179 4 O s
68 0.248451 3 O s 97 -0.197536 4 O s
60 -0.142039 3 O s 35 0.125856 2 C s
89 0.099510 4 O s 38 -0.092404 2 C pz
59 -0.092241 3 O s 37 0.088496 2 C py
Vector 17 Occ=2.000000D+00 E=-1.055839D+00
MO Center= 3.2D-01, -2.5D+00, -1.9D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 0.408920 12 O s 354 -0.315363 13 O s
329 0.281885 12 O s 358 -0.193906 13 O s
321 -0.140409 12 O s 297 0.112501 11 C px
350 0.105541 13 O s 296 0.098416 11 C s
320 -0.091094 12 O s 293 0.089794 11 C px
Vector 18 Occ=2.000000D+00 E=-9.176315D-01
MO Center= 1.3D+00, 4.9D-01, 2.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.215002 10 C s 122 0.213573 5 C s
238 0.200322 9 C s 151 0.196660 6 C s
180 0.197339 7 C s 209 0.182849 8 C s
93 -0.080376 4 O s 263 -0.080426 10 C s
271 0.078332 10 C s 118 -0.077518 5 C s
Vector 19 Occ=2.000000D+00 E=-8.321197D-01
MO Center= -9.6D-01, 7.0D-01, 7.7D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.271141 1 C s 35 0.201303 2 C s
209 0.180843 8 C s 122 -0.167163 5 C s
180 0.149355 7 C s 94 -0.126367 4 O px
68 -0.106986 3 O s 64 -0.104296 3 O s
238 0.104622 9 C s 2 -0.098568 1 C s
Vector 20 Occ=2.000000D+00 E=-8.127714D-01
MO Center= 1.1D+00, 3.5D-01, 2.6D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.278486 10 C s 151 -0.246124 6 C s
180 -0.223612 7 C s 238 0.200419 9 C s
263 -0.102147 10 C s 124 -0.089029 5 C py
147 0.088777 6 C s 6 0.087000 1 C s
296 0.085670 11 C s 176 0.084759 7 C s
Vector 21 Occ=2.000000D+00 E=-7.857425D-01
MO Center= -2.8D-01, 6.7D-01, 1.1D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.267936 1 C s 209 -0.233351 8 C s
122 0.191384 5 C s 151 0.173230 6 C s
238 -0.157584 9 C s 93 -0.111488 4 O s
2 -0.099311 1 C s 36 -0.090886 2 C px
205 0.085577 8 C s 10 0.080357 1 C s
Vector 22 Occ=2.000000D+00 E=-6.975898D-01
MO Center= -3.7D-01, 3.7D-01, 1.7D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.188366 4 O px 209 0.184452 8 C s
6 0.157830 1 C s 98 0.146026 4 O px
35 -0.143104 2 C s 90 0.125558 4 O px
296 -0.125177 11 C s 151 -0.123590 6 C s
267 -0.118577 10 C s 122 0.115911 5 C s
Vector 23 Occ=2.000000D+00 E=-6.807387D-01
MO Center= 1.2D+00, 2.4D-01, 2.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.241287 7 C s 238 -0.218622 9 C s
296 0.185719 11 C s 151 -0.152424 6 C s
124 -0.118339 5 C py 211 0.113308 8 C py
267 0.109746 10 C s 354 -0.105127 13 O s
268 -0.097078 10 C px 419 0.089110 18 H s
Vector 24 Occ=2.000000D+00 E=-6.449959D-01
MO Center= -3.3D-01, -1.5D+00, 1.5D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
355 0.247068 13 O px 296 0.207528 11 C s
351 0.165460 13 O px 359 0.158712 13 O px
449 -0.155647 21 H s 297 -0.131302 11 C px
325 -0.130465 12 O s 448 -0.127047 21 H s
356 -0.115625 13 O py 329 -0.109216 12 O s
Vector 25 Occ=2.000000D+00 E=-6.245786D-01
MO Center= 5.9D-01, 2.7D-01, 2.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.175205 5 C s 238 -0.150462 9 C s
269 0.146631 10 C py 35 0.142627 2 C s
123 0.127828 5 C px 151 -0.122303 6 C s
439 -0.103648 20 H s 265 0.099992 10 C py
242 -0.097751 9 C s 409 -0.097495 17 H s
Vector 26 Occ=2.000000D+00 E=-5.734399D-01
MO Center= 9.3D-01, -6.8D-02, 1.6D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.151026 8 C s 429 0.124239 19 H s
298 0.122428 11 C py 238 -0.121276 9 C s
93 -0.115541 4 O s 152 -0.115738 6 C px
356 0.108750 13 O py 269 -0.106173 10 C py
296 0.106521 11 C s 180 -0.105547 7 C s
Vector 27 Occ=2.000000D+00 E=-5.452914D-01
MO Center= -1.9D+00, 9.8D-01, -3.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.225191 2 C s 68 -0.167089 3 O s
36 -0.163678 2 C px 65 -0.160989 3 O px
7 0.151366 1 C px 14 -0.142676 1 C s
64 -0.143035 3 O s 69 -0.121772 3 O px
44 -0.113517 2 C px 61 -0.110833 3 O px
Vector 28 Occ=2.000000D+00 E=-5.429526D-01
MO Center= -3.6D-01, 8.1D-01, -1.1D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.186967 3 O s 68 0.164224 3 O s
94 -0.139112 4 O px 35 -0.131341 2 C s
95 -0.128727 4 O py 67 -0.124613 3 O pz
99 -0.121676 4 O py 98 -0.114832 4 O px
66 0.109552 3 O py 97 0.108647 4 O s
Vector 29 Occ=2.000000D+00 E=-5.364451D-01
MO Center= -7.8D-01, 6.1D-01, 5.0D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.201079 4 O pz 100 0.184461 4 O pz
92 0.135486 4 O pz 37 0.115205 2 C py
14 -0.111344 1 C s 304 0.110744 11 C s
66 0.101728 3 O py 38 0.096692 2 C pz
272 0.093252 10 C px 131 -0.090335 5 C px
Vector 30 Occ=2.000000D+00 E=-5.117615D-01
MO Center= 9.7D-01, 7.6D-01, 1.6D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.161220 7 C py 210 0.143061 8 C px
419 0.130582 18 H s 296 -0.121290 11 C s
178 0.111026 7 C py 429 0.103084 19 H s
124 -0.100278 5 C py 269 0.100739 10 C py
206 0.099429 8 C px 66 0.094750 3 O py
Vector 31 Occ=2.000000D+00 E=-4.974832D-01
MO Center= -7.0D-01, 6.7D-01, -1.3D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.161116 3 O pz 37 0.130946 2 C py
71 0.117980 3 O pz 63 0.110013 3 O pz
181 -0.110501 7 C px 379 0.104041 14 H s
211 -0.102565 8 C py 68 -0.100418 3 O s
240 0.100007 9 C py 9 0.097754 1 C pz
Vector 32 Occ=2.000000D+00 E=-4.763440D-01
MO Center= 1.7D-02, -1.7D+00, -1.2D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
299 0.223708 11 C pz 357 0.192470 13 O pz
361 0.163837 13 O pz 295 0.144186 11 C pz
353 0.128191 13 O pz 328 0.126715 12 O pz
303 0.114888 11 C pz 327 -0.112768 12 O py
332 0.108797 12 O pz 270 0.100127 10 C pz
Vector 33 Occ=2.000000D+00 E=-4.719978D-01
MO Center= 9.2D-01, -1.6D-01, 1.1D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.155331 6 C py 409 0.138306 17 H s
439 -0.138397 20 H s 240 0.122200 9 C py
239 -0.113016 9 C px 408 0.107744 17 H s
149 0.106852 6 C py 267 0.104261 10 C s
438 -0.104007 20 H s 122 -0.100766 5 C s
Vector 34 Occ=2.000000D+00 E=-4.644071D-01
MO Center= 6.3D-01, -1.4D+00, -1.3D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 0.213611 12 O s 325 0.188603 12 O s
327 -0.185971 12 O py 297 -0.134009 11 C px
323 -0.131040 12 O py 331 -0.127288 12 O py
326 0.122016 12 O px 298 0.112761 11 C py
328 -0.111135 12 O pz 239 -0.099732 9 C px
Vector 35 Occ=2.000000D+00 E=-4.570939D-01
MO Center= -2.1D+00, 4.6D-01, -3.0D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.178209 1 C py 399 0.149275 16 H s
96 -0.137489 4 O pz 68 0.133993 3 O s
66 0.128535 3 O py 389 -0.125271 15 H s
4 0.123325 1 C py 67 -0.118751 3 O pz
14 0.115166 1 C s 100 -0.115134 4 O pz
Vector 36 Occ=2.000000D+00 E=-4.482549D-01
MO Center= -1.7D+00, 7.6D-01, -5.4D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
399 0.183809 16 H s 7 -0.164366 1 C px
94 -0.141022 4 O px 9 -0.137852 1 C pz
398 0.127736 16 H s 98 -0.126986 4 O px
210 0.118378 8 C px 123 0.117215 5 C px
3 -0.112261 1 C px 93 0.108375 4 O s
Vector 37 Occ=2.000000D+00 E=-4.342231D-01
MO Center= -1.4D+00, 5.8D-01, 8.1D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.183671 4 O py 99 0.180474 4 O py
128 -0.158338 5 C py 379 -0.152578 14 H s
9 -0.149101 1 C pz 389 0.148761 15 H s
91 0.124610 4 O py 8 -0.123444 1 C py
66 0.109295 3 O py 211 -0.107688 8 C py
Vector 38 Occ=2.000000D+00 E=-4.286346D-01
MO Center= 6.4D-01, -4.3D-01, 2.1D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
356 0.221570 13 O py 358 -0.163925 13 O s
360 0.164646 13 O py 352 0.151279 13 O py
354 -0.137973 13 O s 181 0.130361 7 C px
419 0.124022 18 H s 152 -0.120838 6 C px
449 0.120321 21 H s 182 0.110705 7 C py
Vector 39 Occ=2.000000D+00 E=-4.084092D-01
MO Center= 1.0D-01, 6.3D-01, -7.3D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.153798 3 O pz 183 -0.123112 7 C pz
71 0.120703 3 O pz 125 -0.118040 5 C pz
66 0.115461 3 O py 154 -0.114338 6 C pz
241 -0.112040 9 C pz 70 0.104554 3 O py
63 0.103615 3 O pz 37 0.099887 2 C py
Vector 40 Occ=2.000000D+00 E=-3.975697D-01
MO Center= 1.3D+00, 5.5D-01, 1.6D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.143234 7 C py 240 0.131179 9 C py
212 -0.116060 8 C pz 439 -0.116054 20 H s
211 -0.103245 8 C py 186 0.097901 7 C py
178 0.096754 7 C py 124 0.090174 5 C py
244 0.088924 9 C py 438 -0.088968 20 H s
Vector 41 Occ=2.000000D+00 E=-3.881116D-01
MO Center= 8.9D-01, -3.8D-02, 1.5D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
356 0.161986 13 O py 268 0.146050 10 C px
210 0.142561 8 C px 239 -0.141481 9 C px
360 0.126774 13 O py 429 0.121117 19 H s
352 0.110105 13 O py 96 -0.109058 4 O pz
152 0.108815 6 C px 181 -0.107527 7 C px
Vector 42 Occ=2.000000D+00 E=-3.635062D-01
MO Center= -1.1D-01, 2.6D-01, -2.3D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 0.223673 5 C py 95 -0.198016 4 O py
99 -0.197171 4 O py 96 -0.136064 4 O pz
100 -0.136473 4 O pz 91 -0.134321 4 O py
66 0.130684 3 O py 67 0.126943 3 O pz
356 -0.126507 13 O py 70 0.116058 3 O py
Vector 43 Occ=2.000000D+00 E=-3.393245D-01
MO Center= 6.9D-02, -2.2D+00, -9.1D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
357 0.306328 13 O pz 361 0.280767 13 O pz
328 -0.261521 12 O pz 332 -0.221138 12 O pz
353 0.204251 13 O pz 324 -0.174093 12 O pz
299 -0.079295 11 C pz 355 0.074992 13 O px
101 -0.074224 4 O s 356 -0.072021 13 O py
Vector 44 Occ=2.000000D+00 E=-3.298057D-01
MO Center= -1.6D+00, 1.4D+00, -7.6D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.358820 3 O px 69 0.322176 3 O px
61 0.243043 3 O px 14 0.214920 1 C s
43 -0.163506 2 C s 44 0.143619 2 C px
95 -0.127259 4 O py 99 -0.117173 4 O py
67 0.113071 3 O pz 71 0.104899 3 O pz
Vector 45 Occ=2.000000D+00 E=-3.004359D-01
MO Center= 8.9D-01, -2.3D+00, -2.8D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
326 0.290736 12 O px 330 0.259062 12 O px
327 0.242460 12 O py 331 0.221544 12 O py
322 0.197852 12 O px 323 0.164135 12 O py
304 -0.124927 11 C s 355 0.125244 13 O px
269 0.122163 10 C py 300 -0.111038 11 C s
Vector 46 Occ=2.000000D+00 E=-2.908869D-01
MO Center= 1.3D+00, -3.0D-02, 1.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
270 0.223162 10 C pz 183 -0.199035 7 C pz
274 0.172833 10 C pz 187 -0.161932 7 C pz
154 -0.144014 6 C pz 241 0.144621 9 C pz
266 0.139225 10 C pz 328 -0.130684 12 O pz
179 -0.125461 7 C pz 158 -0.116357 6 C pz
Vector 47 Occ=2.000000D+00 E=-2.855924D-01
MO Center= 1.3D+00, 5.6D-01, 3.0D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.221537 5 C pz 212 -0.219126 8 C pz
129 0.189409 5 C pz 216 -0.181701 8 C pz
154 0.169795 6 C pz 241 -0.163100 9 C pz
121 0.138572 5 C pz 158 0.138672 6 C pz
208 -0.138132 8 C pz 245 -0.128332 9 C pz
Vector 48 Occ=0.000000D+00 E=-6.090257D-02
MO Center= 1.1D+00, -2.4D-01, 1.4D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 0.450858 10 C pz 133 -0.342026 5 C pz
187 0.270222 7 C pz 191 0.261004 7 C pz
274 0.243871 10 C pz 131 -0.233645 5 C px
249 -0.225413 9 C pz 43 -0.219352 2 C s
303 0.210675 11 C pz 129 -0.201961 5 C pz
Vector 49 Occ=0.000000D+00 E=-3.560700D-02
MO Center= 2.8D-01, 8.1D-01, 6.2D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -0.675969 2 C s 14 0.628523 1 C s
162 0.456717 6 C pz 131 -0.353332 5 C px
133 -0.353895 5 C pz 217 -0.341880 8 C s
160 0.329273 6 C px 188 -0.311028 7 C s
41 0.281302 2 C py 249 0.279922 9 C pz
Vector 50 Occ=0.000000D+00 E=-1.625717D-02
MO Center= -9.5D-01, 9.4D-01, 5.6D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.103578 1 C s 381 -0.745086 14 H s
411 -0.719776 17 H s 217 0.531665 8 C s
131 0.499162 5 C px 44 0.411604 2 C px
160 -0.406370 6 C px 161 0.340960 6 C py
42 0.321873 2 C pz 220 0.318875 8 C pz
Vector 51 Occ=0.000000D+00 E=-1.081144D-02
MO Center= -2.8D+00, 7.7D-01, 3.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.630258 1 C s 217 1.256954 8 C s
43 -1.226139 2 C s 381 -1.199897 14 H s
411 -1.131160 17 H s 391 -1.057267 15 H s
160 -0.911833 6 C px 401 -0.634086 16 H s
246 0.563246 9 C s 190 0.503865 7 C py
Vector 52 Occ=0.000000D+00 E= 1.381728D-03
MO Center= 2.3D+00, 2.1D+00, 5.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.072653 1 C s 43 -2.470637 2 C s
421 2.449332 18 H s 217 -2.240548 8 C s
190 -1.798212 7 C py 431 1.805320 19 H s
131 -1.493662 5 C px 188 -1.189153 7 C s
160 1.044512 6 C px 411 0.963393 17 H s
Vector 53 Occ=0.000000D+00 E= 1.725095D-02
MO Center= 1.4D+00, 9.8D-01, 5.1D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
411 3.439406 17 H s 217 2.824192 8 C s
431 -2.685221 19 H s 161 -2.252260 6 C py
159 -2.220533 6 C s 218 1.924253 8 C px
441 -1.898624 20 H s 189 -1.844277 7 C px
248 -1.655613 9 C py 421 1.112280 18 H s
Vector 54 Occ=0.000000D+00 E= 2.555930D-02
MO Center= -2.3D+00, 7.0D-01, 3.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.165357 1 C s 43 -4.401473 2 C s
401 -2.767063 16 H s 451 1.888518 21 H s
411 1.847488 17 H s 131 -1.760326 5 C px
160 1.594581 6 C px 248 1.362839 9 C py
161 -1.256523 6 C py 421 -1.255349 18 H s
Vector 55 Occ=0.000000D+00 E= 3.255155D-02
MO Center= -2.0D+00, 4.6D-01, 1.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.835385 1 C s 43 -4.845448 2 C s
381 -3.156908 14 H s 44 2.400987 2 C px
431 -2.094062 19 H s 15 1.812837 1 C px
411 1.812624 17 H s 160 1.703341 6 C px
218 1.662011 8 C px 391 1.602851 15 H s
Vector 56 Occ=0.000000D+00 E= 3.360521D-02
MO Center= 2.5D-01, 8.5D-01, 2.1D-01, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
421 -4.387680 18 H s 14 4.263689 1 C s
43 -3.458531 2 C s 190 3.373150 7 C py
411 2.839812 17 H s 441 2.835741 20 H s
161 -2.219936 6 C py 248 2.220362 9 C py
401 1.540281 16 H s 277 -1.529947 10 C py
Vector 57 Occ=0.000000D+00 E= 4.364338D-02
MO Center= 4.8D-01, -5.4D-01, 1.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 1.592472 15 H s 401 -1.290002 16 H s
14 -1.194564 1 C s 431 0.950384 19 H s
451 -0.922531 21 H s 220 0.804632 8 C pz
133 -0.791712 5 C pz 191 -0.761654 7 C pz
190 0.743304 7 C py 421 -0.734728 18 H s
Vector 58 Occ=0.000000D+00 E= 4.666700D-02
MO Center= -3.7D-01, 3.3D-01, 2.6D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.824038 1 C s 43 -5.215036 2 C s
44 2.229615 2 C px 188 -2.133908 7 C s
391 -2.117793 15 H s 401 2.091880 16 H s
441 -2.049896 20 H s 421 1.848030 18 H s
411 -1.833636 17 H s 15 1.630491 1 C px
Vector 59 Occ=0.000000D+00 E= 5.077029D-02
MO Center= 3.9D-01, 8.1D-03, 1.1D-01, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.709658 1 C s 43 -7.664396 2 C s
218 -4.351602 8 C px 431 4.278988 19 H s
441 -4.133319 20 H s 217 4.096553 8 C s
159 -3.907265 6 C s 44 3.835046 2 C px
247 3.153259 9 C px 15 2.955203 1 C px
Vector 60 Occ=0.000000D+00 E= 5.756753D-02
MO Center= 2.0D-01, 7.1D-01, -4.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.560953 1 C s 44 4.160076 2 C px
217 -3.406172 8 C s 160 2.804087 6 C px
431 -2.800568 19 H s 441 2.720869 20 H s
421 2.684170 18 H s 159 2.577379 6 C s
190 -2.553754 7 C py 381 2.381718 14 H s
Vector 61 Occ=0.000000D+00 E= 6.251422D-02
MO Center= -5.7D-01, 1.4D-01, 7.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 4.273900 5 C px 451 2.732562 21 H s
391 -2.716557 15 H s 14 2.465513 1 C s
411 -2.088047 17 H s 401 2.039861 16 H s
101 1.808916 4 O s 161 1.569559 6 C py
160 -1.549007 6 C px 304 -1.333760 11 C s
Vector 62 Occ=0.000000D+00 E= 7.129187D-02
MO Center= -8.4D-03, 8.4D-01, -7.0D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
411 3.218877 17 H s 160 2.793509 6 C px
421 -2.729582 18 H s 431 2.270488 19 H s
188 -2.195484 7 C s 304 1.809004 11 C s
381 -1.669269 14 H s 190 1.657554 7 C py
247 1.550071 9 C px 159 -1.508823 6 C s
Vector 63 Occ=0.000000D+00 E= 8.031050D-02
MO Center= -6.6D-01, -7.2D-01, 1.5D-02, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.670047 2 C s 14 -7.363391 1 C s
131 4.824178 5 C px 217 4.616455 8 C s
441 -4.420391 20 H s 160 -3.831974 6 C px
188 3.641899 7 C s 248 -3.173656 9 C py
15 -3.145244 1 C px 159 -3.076670 6 C s
Vector 64 Occ=0.000000D+00 E= 8.412082D-02
MO Center= 4.2D-01, 1.7D-01, -1.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 3.156822 10 C pz 133 -2.528729 5 C pz
131 -1.898673 5 C px 304 -1.905321 11 C s
411 1.812874 17 H s 14 -1.777178 1 C s
307 -1.767376 11 C pz 249 -1.645092 9 C pz
217 -1.608461 8 C s 188 1.576226 7 C s
Vector 65 Occ=0.000000D+00 E= 9.292954D-02
MO Center= -1.7D+00, 4.2D-01, 2.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 6.073072 7 C s 217 5.564318 8 C s
304 -4.766475 11 C s 17 3.670460 1 C pz
160 -3.551717 6 C px 381 -3.498977 14 H s
44 -3.467249 2 C px 130 -2.965916 5 C s
277 -2.676490 10 C py 189 -2.246704 7 C px
Vector 66 Occ=0.000000D+00 E= 9.442315D-02
MO Center= -7.8D-01, 7.8D-01, -4.9D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.823731 1 C s 44 3.605681 2 C px
131 2.966532 5 C px 421 2.465690 18 H s
190 -2.397281 7 C py 46 2.265261 2 C pz
278 -2.202451 10 C pz 133 2.134080 5 C pz
16 2.072128 1 C py 381 -2.081434 14 H s
Vector 67 Occ=0.000000D+00 E= 1.006339D-01
MO Center= -1.3D+00, 1.2D-01, -3.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.370152 2 C s 304 15.233430 11 C s
188 -10.863423 7 C s 14 -9.876821 1 C s
159 -6.792588 6 C s 277 6.610254 10 C py
219 6.432335 8 C py 247 5.354540 9 C px
190 5.128076 7 C py 15 -4.781492 1 C px
Vector 68 Occ=0.000000D+00 E= 1.047116D-01
MO Center= 1.6D+00, 1.1D+00, 2.9D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 8.963051 8 C s 131 6.195757 5 C px
190 5.532524 7 C py 159 -4.820360 6 C s
160 -4.355235 6 C px 14 3.959962 1 C s
421 -3.881637 18 H s 304 3.722553 11 C s
219 3.634877 8 C py 44 3.236783 2 C px
Vector 69 Occ=0.000000D+00 E= 1.079619D-01
MO Center= -4.6D-01, 7.6D-01, 3.4D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.802895 6 C s 217 -10.685608 8 C s
189 6.586317 7 C px 131 -5.265137 5 C px
161 4.955861 6 C py 275 4.819964 10 C s
130 4.625016 5 C s 411 -4.510632 17 H s
190 -4.313702 7 C py 43 3.814152 2 C s
Vector 70 Occ=0.000000D+00 E= 1.164050D-01
MO Center= -2.9D-01, 6.1D-01, 2.6D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.691162 1 C s 217 17.240692 8 C s
188 14.218150 7 C s 304 -13.183012 11 C s
43 -12.479253 2 C s 160 -9.947597 6 C px
130 -6.322830 5 C s 44 5.932613 2 C px
132 -5.686362 5 C py 159 -5.430303 6 C s
Vector 71 Occ=0.000000D+00 E= 1.227014D-01
MO Center= 7.0D-01, 2.7D-01, 3.4D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 8.155863 7 C s 304 -7.466782 11 C s
160 -5.267272 6 C px 411 -4.540556 17 H s
246 -4.143487 9 C s 43 3.994586 2 C s
219 -3.840637 8 C py 130 -3.646376 5 C s
451 3.205927 21 H s 218 -3.186967 8 C px
Vector 72 Occ=0.000000D+00 E= 1.240472D-01
MO Center= 1.8D+00, -2.5D-02, 4.5D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 -14.532315 11 C s 188 14.451047 7 C s
218 10.808626 8 C px 159 9.984588 6 C s
431 -8.680108 19 H s 219 -8.190127 8 C py
43 8.038800 2 C s 14 -7.490464 1 C s
247 -7.249599 9 C px 246 -5.706788 9 C s
Vector 73 Occ=0.000000D+00 E= 1.290302D-01
MO Center= 8.6D-01, 6.9D-01, 2.6D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.132827 8 C s 411 5.976590 17 H s
161 -4.732720 6 C py 431 -4.212402 19 H s
218 3.963908 8 C px 159 -3.341092 6 C s
248 -3.193448 9 C py 44 -3.098320 2 C px
189 -3.066063 7 C px 391 -2.587685 15 H s
Vector 74 Occ=0.000000D+00 E= 1.315891D-01
MO Center= 1.9D+00, 1.2D+00, 4.2D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 11.300198 11 C s 190 10.965473 7 C py
188 -9.939239 7 C s 421 -9.616958 18 H s
43 -6.976327 2 C s 159 -6.632368 6 C s
248 6.240240 9 C py 219 5.609590 8 C py
277 4.665705 10 C py 441 4.664087 20 H s
Vector 75 Occ=0.000000D+00 E= 1.366200D-01
MO Center= 4.5D-01, -4.1D-02, 4.6D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 7.482937 8 C s 14 -5.405686 1 C s
441 -4.815594 20 H s 44 -4.588724 2 C px
189 -4.605194 7 C px 451 -4.181732 21 H s
248 -4.132314 9 C py 131 -3.565727 5 C px
160 -3.307328 6 C px 246 3.295956 9 C s
Vector 76 Occ=0.000000D+00 E= 1.396712D-01
MO Center= -1.7D-01, 5.0D-01, 2.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.849504 8 C s 159 -4.043787 6 C s
401 -3.043250 16 H s 160 -2.925554 6 C px
17 -2.711745 1 C pz 451 2.657710 21 H s
189 -2.571738 7 C px 381 2.578310 14 H s
190 2.292706 7 C py 277 2.138125 10 C py
Vector 77 Occ=0.000000D+00 E= 1.416081D-01
MO Center= -1.0D+00, 7.0D-01, 3.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 21.928682 1 C s 43 -14.904918 2 C s
188 -10.480261 7 C s 160 8.673674 6 C px
217 -6.643238 8 C s 44 6.287376 2 C px
304 4.739144 11 C s 130 4.627104 5 C s
411 4.595226 17 H s 131 -4.292001 5 C px
Vector 78 Occ=0.000000D+00 E= 1.466798D-01
MO Center= 2.4D-01, -5.7D-01, -1.2D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 14.750030 8 C s 159 -9.045970 6 C s
14 -7.738124 1 C s 189 -7.303989 7 C px
160 -6.846359 6 C px 190 5.342349 7 C py
391 4.302526 15 H s 304 4.110869 11 C s
219 3.844041 8 C py 246 3.278799 9 C s
Vector 79 Occ=0.000000D+00 E= 1.513090D-01
MO Center= -1.0D+00, 1.3D+00, -8.5D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.716862 1 C s 44 8.849691 2 C px
43 -6.765326 2 C s 217 -6.613303 8 C s
160 5.622286 6 C px 133 4.409035 5 C pz
401 4.093982 16 H s 15 4.013361 1 C px
162 -3.927502 6 C pz 451 -3.651819 21 H s
Vector 80 Occ=0.000000D+00 E= 1.525953D-01
MO Center= 5.5D-01, -9.6D-02, 2.2D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 7.923537 20 H s 247 -7.142601 9 C px
219 -6.253341 8 C py 248 6.092784 9 C py
14 -5.858764 1 C s 217 -5.841201 8 C s
44 -5.736192 2 C px 189 5.295208 7 C px
305 -4.896801 11 C px 131 -4.859507 5 C px
Vector 81 Occ=0.000000D+00 E= 1.602416D-01
MO Center= -6.6D-01, 2.0D-01, 3.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.997187 1 C s 43 -17.060281 2 C s
217 -8.552543 8 C s 44 7.361577 2 C px
160 6.952000 6 C px 188 -6.020952 7 C s
132 4.910660 5 C py 248 4.577689 9 C py
15 4.223561 1 C px 381 -4.145216 14 H s
Vector 82 Occ=0.000000D+00 E= 1.647506D-01
MO Center= 7.4D-01, -8.0D-01, -1.7D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.426735 2 C s 14 -12.797670 1 C s
188 8.107536 7 C s 304 -7.686875 11 C s
218 6.412366 8 C px 130 -6.181566 5 C s
217 5.905744 8 C s 431 -5.770241 19 H s
246 -5.367169 9 C s 305 5.275089 11 C px
Vector 83 Occ=0.000000D+00 E= 1.709412D-01
MO Center= -5.7D-01, 6.6D-01, 1.5D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 10.427370 8 C s 219 8.263397 8 C py
159 -7.567581 6 C s 189 -7.435615 7 C px
188 -7.271997 7 C s 304 4.661557 11 C s
391 4.517159 15 H s 246 4.344952 9 C s
421 4.112256 18 H s 160 -4.035886 6 C px
Vector 84 Occ=0.000000D+00 E= 1.729668D-01
MO Center= -5.1D-01, 2.5D-01, 5.7D-02, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 27.033126 8 C s 159 -19.872159 6 C s
160 -13.523108 6 C px 189 -11.273540 7 C px
190 10.332004 7 C py 275 -9.523026 10 C s
131 9.168930 5 C px 218 -9.082406 8 C px
130 -8.581314 5 C s 441 -8.621673 20 H s
Vector 85 Occ=0.000000D+00 E= 1.842680D-01
MO Center= -1.8D-01, 2.9D-01, 2.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 15.441875 1 C s 217 -13.214716 8 C s
188 -12.679046 7 C s 43 -9.583151 2 C s
161 8.158343 6 C py 44 7.693671 2 C px
159 7.711553 6 C s 218 7.118056 8 C px
411 -6.741899 17 H s 160 5.888542 6 C px
Vector 86 Occ=0.000000D+00 E= 1.873548D-01
MO Center= -2.3D-02, 4.7D-01, -1.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 34.876436 1 C s 43 -29.748006 2 C s
44 15.071545 2 C px 217 10.654935 8 C s
15 9.031327 1 C px 160 -7.147797 6 C px
159 -6.821328 6 C s 304 -5.915173 11 C s
131 4.710202 5 C px 218 -4.520256 8 C px
Vector 87 Occ=0.000000D+00 E= 1.910382D-01
MO Center= 8.8D-01, 4.9D-01, 2.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 24.219303 8 C s 159 -17.823829 6 C s
189 -15.444925 7 C px 304 9.271987 11 C s
275 -8.202753 10 C s 219 8.080543 8 C py
190 7.188880 7 C py 43 -7.042902 2 C s
131 -6.657345 5 C px 161 -6.302946 6 C py
Vector 88 Occ=0.000000D+00 E= 1.944095D-01
MO Center= 7.6D-01, 5.8D-01, 2.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.053670 1 C s 44 14.500719 2 C px
131 11.327868 5 C px 277 -7.388474 10 C py
130 -5.878462 5 C s 43 -4.971598 2 C s
246 -4.876541 9 C s 15 4.004979 1 C px
133 3.757378 5 C pz 247 3.225890 9 C px
Vector 89 Occ=0.000000D+00 E= 1.979041D-01
MO Center= 1.8D-01, 1.3D-01, 3.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -23.766106 2 C s 14 22.524750 1 C s
217 18.329325 8 C s 159 -10.516873 6 C s
131 -9.634906 5 C px 189 -9.524229 7 C px
44 8.055736 2 C px 304 -6.818260 11 C s
132 -5.002087 5 C py 247 -4.796117 9 C px
Vector 90 Occ=0.000000D+00 E= 2.017361D-01
MO Center= -2.8D-01, 8.6D-03, 4.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 -24.102144 11 C s 188 23.216144 7 C s
14 21.101708 1 C s 43 -20.439610 2 C s
277 -12.665120 10 C py 276 -11.292913 10 C px
246 -10.982130 9 C s 219 -10.551795 8 C py
130 -8.034611 5 C s 160 -7.422273 6 C px
Vector 91 Occ=0.000000D+00 E= 2.058900D-01
MO Center= 4.7D-01, 3.9D-01, 3.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 26.161903 1 C s 43 -25.872864 2 C s
217 -25.974256 8 C s 159 16.860832 6 C s
188 -16.363500 7 C s 189 13.511800 7 C px
130 13.145519 5 C s 160 12.658777 6 C px
161 10.240753 6 C py 304 9.173693 11 C s
Vector 92 Occ=0.000000D+00 E= 2.143669D-01
MO Center= -9.8D-01, 6.9D-02, 1.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 28.407456 8 C s 159 -18.168194 6 C s
43 -15.499707 2 C s 14 14.216696 1 C s
189 -12.913762 7 C px 160 -11.194681 6 C px
130 -8.947776 5 C s 188 7.430777 7 C s
275 -7.133762 10 C s 161 -6.627764 6 C py
Vector 93 Occ=0.000000D+00 E= 2.167086D-01
MO Center= 4.1D-01, 2.6D-01, 2.4D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 25.668595 1 C s 44 17.049658 2 C px
278 -10.719928 10 C pz 133 9.766763 5 C pz
43 -9.211893 2 C s 217 -9.067731 8 C s
131 8.586291 5 C px 160 8.017843 6 C px
132 -6.336540 5 C py 15 6.005419 1 C px
Vector 94 Occ=0.000000D+00 E= 2.276850D-01
MO Center= -3.7D-01, 8.6D-01, -1.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 38.988896 8 C s 160 -24.755714 6 C px
188 19.622554 7 C s 159 -18.495737 6 C s
43 -15.595979 2 C s 189 -13.855029 7 C px
130 -11.869649 5 C s 276 -10.704808 10 C px
304 -9.784203 11 C s 161 -8.537643 6 C py
Vector 95 Occ=0.000000D+00 E= 2.410251D-01
MO Center= 3.4D-01, -4.9D-01, 5.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 7.643855 5 C px 217 -5.268171 8 C s
133 5.157632 5 C pz 189 5.134739 7 C px
304 4.651350 11 C s 43 4.434303 2 C s
305 4.014725 11 C px 277 3.983119 10 C py
247 3.735027 9 C px 278 -3.599051 10 C pz
Vector 96 Occ=0.000000D+00 E= 2.427537D-01
MO Center= -6.5D-01, 7.5D-01, 2.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 46.116475 8 C s 159 -29.734666 6 C s
160 -24.477645 6 C px 189 -19.152598 7 C px
130 -15.162060 5 C s 131 14.676439 5 C px
190 14.323962 7 C py 275 -11.928576 10 C s
14 10.573980 1 C s 188 9.865611 7 C s
Vector 97 Occ=0.000000D+00 E= 2.495131D-01
MO Center= 7.7D-01, 2.3D-01, -2.0D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -32.583295 8 C s 159 31.906100 6 C s
188 28.777110 7 C s 304 -28.659016 11 C s
14 -24.223577 1 C s 219 -22.652325 8 C py
43 20.218582 2 C s 189 18.078660 7 C px
246 -16.150128 9 C s 190 -15.210857 7 C py
Vector 98 Occ=0.000000D+00 E= 2.535346D-01
MO Center= 1.3D+00, 2.0D-01, 3.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 37.683495 8 C s 159 -31.749687 6 C s
189 -22.388028 7 C px 219 18.139127 8 C py
304 16.897888 11 C s 190 15.238405 7 C py
275 -13.139626 10 C s 131 12.033537 5 C px
188 -11.278385 7 C s 161 -10.958944 6 C py
Vector 99 Occ=0.000000D+00 E= 2.602085D-01
MO Center= 5.4D-01, -2.3D-03, 1.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 -45.005488 11 C s 188 43.412284 7 C s
219 -19.153981 8 C py 247 -17.054736 9 C px
277 -16.153750 10 C py 159 15.899707 6 C s
14 13.614284 1 C s 246 -12.722565 9 C s
248 -11.151816 9 C py 306 -10.080826 11 C py
Vector 100 Occ=0.000000D+00 E= 2.663982D-01
MO Center= 2.5D-01, -2.7D-01, -1.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 47.628208 7 C s 304 -42.011653 11 C s
217 34.393252 8 C s 160 -19.829820 6 C px
130 -16.323429 5 C s 132 -14.185000 5 C py
276 -14.254050 10 C px 248 -14.054814 9 C py
277 -13.638326 10 C py 247 -13.425239 9 C px
Vector 101 Occ=0.000000D+00 E= 2.729396D-01
MO Center= -1.2D+00, 2.3D-01, -1.7D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 29.804086 8 C s 188 24.881396 7 C s
160 -18.119770 6 C px 130 -16.207188 5 C s
304 -14.926679 11 C s 159 -14.695855 6 C s
131 14.449468 5 C px 43 11.497252 2 C s
189 -10.512790 7 C px 248 -9.830372 9 C py
Vector 102 Occ=0.000000D+00 E= 2.832547D-01
MO Center= 7.4D-01, 1.4D+00, 4.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 17.089928 7 C s 304 -16.851909 11 C s
131 11.453673 5 C px 43 11.187469 2 C s
160 -11.220057 6 C px 190 -11.209652 7 C py
130 -10.305216 5 C s 421 8.893545 18 H s
217 8.486293 8 C s 246 -7.881926 9 C s
Vector 103 Occ=0.000000D+00 E= 2.891973D-01
MO Center= 5.1D-01, -6.6D-01, 3.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 15.029298 7 C s 160 -13.431184 6 C px
131 11.913139 5 C px 217 10.361261 8 C s
304 -10.188896 11 C s 130 -9.402108 5 C s
246 -7.893919 9 C s 247 -7.840387 9 C px
441 6.683808 20 H s 14 -6.353775 1 C s
Vector 104 Occ=0.000000D+00 E= 2.912878D-01
MO Center= -5.7D-01, -3.8D-01, -7.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.517009 2 C s 14 -12.380946 1 C s
39 6.332000 2 C s 44 -4.972959 2 C px
72 -4.321541 3 O s 101 -4.263462 4 O s
15 -3.931890 1 C px 277 3.235879 10 C py
304 2.486195 11 C s 391 -2.408553 15 H s
Vector 105 Occ=0.000000D+00 E= 3.018708D-01
MO Center= -7.3D-01, 2.1D-01, -3.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 7.920882 8 C s 159 -6.673054 6 C s
218 -6.383538 8 C px 160 -6.276464 6 C px
131 5.901254 5 C px 247 4.775826 9 C px
43 4.542773 2 C s 219 4.148262 8 C py
248 -4.024133 9 C py 275 -3.620150 10 C s
Vector 106 Occ=0.000000D+00 E= 3.086065D-01
MO Center= -4.4D-01, -1.3D+00, 2.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 26.484607 1 C s 43 -15.691511 2 C s
159 -14.789928 6 C s 188 -12.120478 7 C s
217 11.971491 8 C s 44 11.501797 2 C px
190 9.179643 7 C py 247 8.403813 9 C px
219 8.302541 8 C py 304 8.167497 11 C s
Vector 107 Occ=0.000000D+00 E= 3.110406D-01
MO Center= 4.6D-01, -2.2D-01, 2.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 43.719148 8 C s 159 -29.602160 6 C s
189 -21.516781 7 C px 160 -17.394911 6 C px
161 -14.577891 6 C py 190 13.316122 7 C py
275 -13.027473 10 C s 219 10.614119 8 C py
130 -10.360694 5 C s 248 -9.955598 9 C py
Vector 108 Occ=0.000000D+00 E= 3.126756D-01
MO Center= 3.0D-01, -1.8D+00, -4.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.901483 1 C s 306 -5.291594 11 C py
304 -5.213483 11 C s 190 -5.054539 7 C py
218 5.001353 8 C px 160 3.739343 6 C px
132 -3.495301 5 C py 159 3.430046 6 C s
188 3.382533 7 C s 248 -3.354887 9 C py
Vector 109 Occ=0.000000D+00 E= 3.174041D-01
MO Center= -8.2D-01, 5.4D-01, -5.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 23.891133 8 C s 14 22.537147 1 C s
43 -17.773304 2 C s 160 -14.239681 6 C px
159 -12.858188 6 C s 304 -9.873170 11 C s
188 9.787333 7 C s 218 -8.316260 8 C px
189 -7.573976 7 C px 130 -7.533971 5 C s
Vector 110 Occ=0.000000D+00 E= 3.212337D-01
MO Center= -5.4D-01, -9.3D-01, 2.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 10.849030 8 C s 159 -8.465400 6 C s
218 -7.472327 8 C px 160 -7.414478 6 C px
304 7.278308 11 C s 276 -6.178696 10 C px
362 -5.827445 13 O s 247 5.120484 9 C px
101 -5.001794 4 O s 189 -4.781855 7 C px
Vector 111 Occ=0.000000D+00 E= 3.243512D-01
MO Center= -4.7D-01, 7.4D-01, -2.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 29.564923 1 C s 43 -28.877812 2 C s
159 14.641860 6 C s 217 -13.321961 8 C s
218 10.823206 8 C px 160 9.955506 6 C px
131 -9.435618 5 C px 275 8.198659 10 C s
277 -8.067617 10 C py 190 -7.991907 7 C py
Vector 112 Occ=0.000000D+00 E= 3.303175D-01
MO Center= 6.7D-01, -7.8D-01, -2.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 35.412824 8 C s 160 -19.969062 6 C px
159 -19.200115 6 C s 43 -18.407438 2 C s
189 -13.594609 7 C px 218 -13.085848 8 C px
14 11.160999 1 C s 188 10.681809 7 C s
130 -8.646501 5 C s 275 -8.025499 10 C s
Vector 113 Occ=0.000000D+00 E= 3.396540D-01
MO Center= 1.1D-01, 2.9D-01, 3.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 21.591862 1 C s 217 -15.075407 8 C s
188 -14.472696 7 C s 160 12.773873 6 C px
304 12.377672 11 C s 132 11.930761 5 C py
43 -10.891604 2 C s 276 9.809390 10 C px
44 9.075188 2 C px 411 8.610885 17 H s
Vector 114 Occ=0.000000D+00 E= 3.419124D-01
MO Center= 5.3D-01, 4.5D-01, -7.6D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.489652 1 C s 44 10.800583 2 C px
248 -9.059330 9 C py 304 -8.765350 11 C s
43 -7.176487 2 C s 131 6.528862 5 C px
190 -6.451906 7 C py 217 6.344528 8 C s
161 5.971990 6 C py 411 -5.332301 17 H s
Vector 115 Occ=0.000000D+00 E= 3.539245D-01
MO Center= -4.3D-01, -3.2D-02, 6.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.342055 4 O s 131 7.718853 5 C px
276 -6.081206 10 C px 247 5.968838 9 C px
218 -5.870800 8 C px 441 -4.284039 20 H s
132 -3.938545 5 C py 431 3.521887 19 H s
184 -2.991514 7 C s 305 2.870977 11 C px
Vector 116 Occ=0.000000D+00 E= 3.553646D-01
MO Center= -3.1D-01, -3.2D-01, -4.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -17.355681 2 C s 14 17.146156 1 C s
217 -13.133392 8 C s 159 12.046195 6 C s
190 -10.448603 7 C py 362 -7.399769 13 O s
277 -7.219595 10 C py 305 -6.625553 11 C px
275 6.419487 10 C s 160 6.043375 6 C px
Vector 117 Occ=0.000000D+00 E= 3.590509D-01
MO Center= 1.2D+00, -6.1D-01, -3.8D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 23.689678 7 C s 14 -21.199175 1 C s
43 18.616589 2 C s 304 -18.651404 11 C s
217 17.245022 8 C s 248 -11.872566 9 C py
189 -10.570366 7 C px 44 -10.289048 2 C px
130 -9.790529 5 C s 218 7.788115 8 C px
Vector 118 Occ=0.000000D+00 E= 3.646987D-01
MO Center= 1.6D-01, -9.0D-01, 3.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.637466 2 C s 14 -13.563363 1 C s
217 -7.638857 8 C s 190 -7.484262 7 C py
246 -7.301727 9 C s 277 -7.283396 10 C py
188 7.199135 7 C s 101 6.813234 4 O s
130 -5.479940 5 C s 304 -5.338330 11 C s
Vector 119 Occ=0.000000D+00 E= 3.726792D-01
MO Center= 4.0D-01, -6.2D-01, -1.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 21.388029 8 C s 160 -14.036765 6 C px
159 -13.011838 6 C s 247 12.493211 9 C px
362 -12.535488 13 O s 218 -10.717966 8 C px
276 -10.604344 10 C px 219 9.209165 8 C py
304 8.719189 11 C s 441 -8.310891 20 H s
Vector 120 Occ=0.000000D+00 E= 3.832591D-01
MO Center= -4.5D-01, 6.1D-01, -4.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.435879 1 C s 44 11.555324 2 C px
188 -5.748579 7 C s 160 5.600205 6 C px
217 -4.917459 8 C s 271 4.646377 10 C s
43 -3.878417 2 C s 184 -3.439509 7 C s
101 -3.374236 4 O s 102 3.328148 4 O px
Vector 121 Occ=0.000000D+00 E= 3.898865D-01
MO Center= 3.9D-01, 2.7D-01, -1.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 7.702967 5 C px 304 -7.583745 11 C s
218 7.503381 8 C px 44 6.370657 2 C px
271 -6.124489 10 C s 43 5.504698 2 C s
188 5.427319 7 C s 247 -5.425232 9 C px
431 -4.112518 19 H s 130 -3.987932 5 C s
Vector 122 Occ=0.000000D+00 E= 4.013587D-01
MO Center= -1.5D+00, 2.1D-01, 1.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 25.171698 2 C s 14 -21.888518 1 C s
217 -18.735376 8 C s 160 13.210549 6 C px
44 -10.422441 2 C px 159 9.390865 6 C s
362 -9.426182 13 O s 304 8.319357 11 C s
450 7.595392 21 H s 188 -6.634933 7 C s
Vector 123 Occ=0.000000D+00 E= 4.224546D-01
MO Center= 2.0D-01, 3.2D-01, 2.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 17.798192 8 C s 160 -12.489081 6 C px
159 -11.091362 6 C s 190 8.544812 7 C py
44 -8.349482 2 C px 14 -7.493207 1 C s
131 7.228742 5 C px 218 -7.259253 8 C px
188 5.987999 7 C s 276 -5.651689 10 C px
Vector 124 Occ=0.000000D+00 E= 4.278574D-01
MO Center= 2.5D-01, -1.3D+00, 8.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.066065 2 C s 159 -12.291959 6 C s
217 11.557218 8 C s 14 -11.050041 1 C s
304 10.230200 11 C s 219 6.907750 8 C py
189 -6.759767 7 C px 190 6.644766 7 C py
276 6.566733 10 C px 101 6.318728 4 O s
Vector 125 Occ=0.000000D+00 E= 4.347901D-01
MO Center= -1.3D+00, 2.0D-01, -1.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 6.969784 5 C px 277 4.998983 10 C py
10 4.881104 1 C s 160 -4.332241 6 C px
155 -4.252595 6 C s 217 3.900689 8 C s
247 3.685930 9 C px 39 3.482554 2 C s
304 3.451944 11 C s 72 -3.227716 3 O s
Vector 126 Occ=0.000000D+00 E= 4.414834D-01
MO Center= 4.0D-02, -3.7D-02, 1.9D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 17.686711 8 C s 188 12.395789 7 C s
160 -10.515960 6 C px 43 -10.089785 2 C s
130 -9.372734 5 C s 159 -9.015879 6 C s
277 -8.988066 10 C py 14 8.312738 1 C s
304 -8.117799 11 C s 126 6.724029 5 C s
Vector 127 Occ=0.000000D+00 E= 4.502580D-01
MO Center= -1.3D+00, 8.0D-01, -1.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 -7.798890 11 C s 188 7.596470 7 C s
72 6.063134 3 O s 131 5.986833 5 C px
217 5.560764 8 C s 10 -5.258278 1 C s
242 -5.263324 9 C s 248 -4.977764 9 C py
362 4.635576 13 O s 160 -4.275735 6 C px
Vector 128 Occ=0.000000D+00 E= 4.545141D-01
MO Center= 8.4D-01, 8.4D-01, 2.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 13.151019 11 C s 188 -10.613734 7 C s
242 6.180863 9 C s 217 -6.147005 8 C s
247 6.049473 9 C px 132 5.058612 5 C py
130 4.670719 5 C s 219 4.515710 8 C py
160 4.437558 6 C px 248 4.391614 9 C py
Vector 129 Occ=0.000000D+00 E= 4.773128D-01
MO Center= 7.2D-02, 5.9D-01, -1.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.138987 1 C s 43 -7.169719 2 C s
217 -7.116512 8 C s 160 4.749194 6 C px
189 4.710424 7 C px 277 -4.174587 10 C py
155 4.070006 6 C s 72 3.925998 3 O s
304 -3.914218 11 C s 159 3.665544 6 C s
Vector 130 Occ=0.000000D+00 E= 4.777451D-01
MO Center= -2.0D-01, 5.7D-02, 1.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.038554 2 C s 14 -10.746862 1 C s
217 -9.575835 8 C s 160 7.783385 6 C px
155 5.707280 6 C s 131 -5.489690 5 C px
72 -5.437768 3 O s 159 5.138667 6 C s
305 4.527126 11 C px 333 -4.382480 12 O s
Vector 131 Occ=0.000000D+00 E= 4.869068D-01
MO Center= 1.1D-01, 2.3D-01, 1.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -29.786242 2 C s 14 29.188720 1 C s
217 25.582980 8 C s 160 -13.143228 6 C px
159 -10.952705 6 C s 44 10.455494 2 C px
188 10.371985 7 C s 304 -9.184141 11 C s
126 8.213235 5 C s 189 -7.115069 7 C px
Vector 132 Occ=0.000000D+00 E= 4.972803D-01
MO Center= 1.4D+00, -1.1D-01, 2.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 15.113075 11 C s 43 14.120462 2 C s
14 -10.937222 1 C s 188 -10.839416 7 C s
300 8.204654 11 C s 247 6.145592 9 C px
131 5.877075 5 C px 333 -5.679866 12 O s
126 -5.592415 5 C s 132 4.975306 5 C py
Vector 133 Occ=0.000000D+00 E= 5.047035D-01
MO Center= 5.4D-01, 3.5D-01, 3.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 20.323016 8 C s 159 -17.702849 6 C s
43 -10.991523 2 C s 300 10.498268 11 C s
14 9.922934 1 C s 189 -9.050573 7 C px
190 7.922089 7 C py 219 7.702987 8 C py
304 7.728714 11 C s 160 -7.415117 6 C px
Vector 134 Occ=0.000000D+00 E= 5.080081D-01
MO Center= -2.8D-01, 3.1D-01, 1.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.442700 1 C s 43 -9.954610 2 C s
217 8.761329 8 C s 126 -8.059258 5 C s
159 -5.675573 6 C s 161 -5.575224 6 C py
190 5.401458 7 C py 277 -4.668132 10 C py
44 4.134948 2 C px 188 3.945249 7 C s
Vector 135 Occ=0.000000D+00 E= 5.169538D-01
MO Center= -4.8D-01, 6.6D-01, 1.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 22.004772 7 C s 304 -15.113294 11 C s
217 12.487361 8 C s 14 -10.854637 1 C s
43 9.829326 2 C s 160 -9.703085 6 C px
130 -9.611035 5 C s 131 8.542029 5 C px
10 -7.972887 1 C s 246 -7.815769 9 C s
Vector 136 Occ=0.000000D+00 E= 5.336139D-01
MO Center= 1.5D+00, 3.2D-01, 2.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 12.654067 9 C s 213 -9.512622 8 C s
184 7.251611 7 C s 271 -7.052276 10 C s
155 -6.445974 6 C s 101 6.276363 4 O s
131 6.174182 5 C px 190 -5.644481 7 C py
218 5.491443 8 C px 160 -5.187572 6 C px
Vector 137 Occ=0.000000D+00 E= 5.372401D-01
MO Center= -2.4D-01, 2.4D-01, 3.5D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 16.121351 11 C s 188 -13.325557 7 C s
39 8.164752 2 C s 219 6.845648 8 C py
14 -6.078760 1 C s 247 5.689648 9 C px
159 -5.312734 6 C s 10 -4.853236 1 C s
246 4.187334 9 C s 132 4.163768 5 C py
Vector 138 Occ=0.000000D+00 E= 5.469607D-01
MO Center= -1.7D+00, 2.9D-01, -2.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 8.057866 7 C s 304 -7.966986 11 C s
10 -6.185315 1 C s 159 5.311257 6 C s
219 -4.338413 8 C py 300 -3.683853 11 C s
247 -3.612746 9 C px 11 2.894325 1 C px
246 -2.810066 9 C s 189 2.746214 7 C px
Vector 139 Occ=0.000000D+00 E= 5.534972D-01
MO Center= -2.5D-01, 6.2D-01, -2.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.632330 1 C s 14 -5.843003 1 C s
131 -5.096331 5 C px 184 -4.084791 7 C s
44 -3.995606 2 C px 126 -3.851432 5 C s
217 -3.739506 8 C s 43 3.461106 2 C s
130 3.242399 5 C s 155 3.186876 6 C s
Vector 140 Occ=0.000000D+00 E= 5.542210D-01
MO Center= -2.2D+00, 7.3D-01, 5.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 -9.789428 11 C s 188 9.644813 7 C s
159 5.743700 6 C s 219 -4.747388 8 C py
39 -4.365518 2 C s 247 -4.092789 9 C px
10 4.061433 1 C s 380 -3.425232 14 H s
275 3.386679 10 C s 248 -3.323425 9 C py
Vector 141 Occ=0.000000D+00 E= 5.616025D-01
MO Center= -3.2D-02, 3.3D-01, 2.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 21.386844 8 C s 159 -16.681912 6 C s
39 -11.361315 2 C s 189 -10.383371 7 C px
14 8.065802 1 C s 275 -7.029744 10 C s
300 6.915501 11 C s 190 6.878823 7 C py
219 6.889013 8 C py 161 -6.661120 6 C py
Vector 142 Occ=0.000000D+00 E= 5.655131D-01
MO Center= 1.1D+00, 4.9D-01, 6.3D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 14.982442 11 C s 188 -11.286298 7 C s
14 -8.447129 1 C s 159 -8.382763 6 C s
219 7.067813 8 C py 217 5.834522 8 C s
10 -5.708085 1 C s 44 -5.362679 2 C px
189 -5.165667 7 C px 246 5.165918 9 C s
Vector 143 Occ=0.000000D+00 E= 5.782169D-01
MO Center= -1.3D+00, 4.5D-01, 6.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 21.807418 8 C s 39 14.151193 2 C s
188 11.203365 7 C s 159 -10.900270 6 C s
160 -10.558343 6 C px 189 -8.608000 7 C px
161 -7.945774 6 C py 14 -6.856836 1 C s
450 -6.529165 21 H s 10 -6.438950 1 C s
Vector 144 Occ=0.000000D+00 E= 5.840744D-01
MO Center= -1.2D+00, 7.0D-01, -9.3D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.841995 1 C s 126 7.806641 5 C s
217 -7.482747 8 C s 39 -6.103130 2 C s
44 5.333675 2 C px 159 5.301360 6 C s
277 -5.084406 10 C py 190 -4.448770 7 C py
219 -3.558093 8 C py 189 3.452866 7 C px
Vector 145 Occ=0.000000D+00 E= 5.986484D-01
MO Center= 6.7D-01, 1.1D+00, 2.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 12.003978 7 C s 43 11.636588 2 C s
304 -11.571102 11 C s 14 -10.620536 1 C s
155 10.004456 6 C s 184 -9.559892 7 C s
159 6.572454 6 C s 213 6.406973 8 C s
219 -5.792181 8 C py 271 -5.495080 10 C s
Vector 146 Occ=0.000000D+00 E= 6.071489D-01
MO Center= 4.9D-01, 4.0D-01, 2.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 6.711267 11 C s 43 5.567427 2 C s
217 5.577167 8 C s 131 5.365066 5 C px
44 4.639852 2 C px 304 -3.890211 11 C s
218 3.311882 8 C px 160 -3.182501 6 C px
132 -3.068064 5 C py 410 -2.732814 17 H s
Vector 147 Occ=0.000000D+00 E= 6.129721D-01
MO Center= 5.2D-01, 2.5D-01, 5.3D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.403772 1 C s 39 5.342021 2 C s
300 -5.358190 11 C s 43 -4.929554 2 C s
44 4.917299 2 C px 184 -4.793314 7 C s
242 4.817200 9 C s 159 -4.539051 6 C s
126 -4.193108 5 C s 218 -3.910592 8 C px
Vector 148 Occ=0.000000D+00 E= 6.254361D-01
MO Center= 1.3D+00, 7.3D-01, 2.0D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 11.417680 8 C s 159 -9.572831 6 C s
43 -7.321537 2 C s 213 -6.822632 8 C s
304 6.273254 11 C s 219 5.444403 8 C py
189 -5.402544 7 C px 39 -5.224775 2 C s
126 -5.217095 5 C s 184 5.163681 7 C s
Vector 149 Occ=0.000000D+00 E= 6.324337D-01
MO Center= 4.8D-01, 1.9D-01, 3.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.648203 1 C s 43 -11.489927 2 C s
213 -10.856352 8 C s 217 10.794616 8 C s
184 8.854355 7 C s 242 7.462881 9 C s
160 -7.076818 6 C px 450 -6.861450 21 H s
271 -5.668674 10 C s 155 5.409508 6 C s
Vector 150 Occ=0.000000D+00 E= 6.363353D-01
MO Center= -9.5D-02, 2.2D-01, 8.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.433747 1 C s 14 8.171991 1 C s
126 7.879958 5 C s 184 7.066639 7 C s
39 -6.575665 2 C s 155 -6.479581 6 C s
300 4.896272 11 C s 43 -4.745847 2 C s
159 -4.260130 6 C s 213 -4.233796 8 C s
Vector 151 Occ=0.000000D+00 E= 6.400430D-01
MO Center= 3.2D-01, 1.7D-01, 6.9D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.380585 1 C s 43 -13.169124 2 C s
304 -10.488805 11 C s 188 10.402064 7 C s
300 -7.135746 11 C s 217 6.981597 8 C s
39 -6.369687 2 C s 44 5.143474 2 C px
450 -5.045088 21 H s 362 4.974050 13 O s
Vector 152 Occ=0.000000D+00 E= 6.443159D-01
MO Center= 1.2D+00, 8.0D-01, 5.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 11.736972 11 C s 131 9.620827 5 C px
159 -9.366550 6 C s 190 9.359903 7 C py
247 7.868505 9 C px 188 -7.251330 7 C s
218 -6.871254 8 C px 160 -6.446517 6 C px
43 5.676293 2 C s 217 5.429607 8 C s
Vector 153 Occ=0.000000D+00 E= 6.493746D-01
MO Center= 2.6D-01, 3.3D-01, 1.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.897910 1 C s 43 -13.406488 2 C s
159 11.900330 6 C s 304 -11.926492 11 C s
217 -10.713217 8 C s 190 -10.416363 7 C py
160 8.105615 6 C px 10 6.824201 1 C s
213 6.752155 8 C s 155 -6.694483 6 C s
Vector 154 Occ=0.000000D+00 E= 6.565338D-01
MO Center= -1.0D+00, 6.0D-01, -1.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 26.669927 1 C s 43 -17.675366 2 C s
217 9.772542 8 C s 159 -9.328258 6 C s
44 8.159481 2 C px 188 -7.801998 7 C s
190 7.529995 7 C py 10 7.387154 1 C s
304 6.631652 11 C s 160 -5.911183 6 C px
Vector 155 Occ=0.000000D+00 E= 6.706979D-01
MO Center= 1.3D+00, 1.0D+00, 2.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 10.488249 8 C px 14 9.420811 1 C s
161 -9.274809 6 C py 184 -7.403818 7 C s
304 -7.014231 11 C s 188 6.446477 7 C s
242 6.293943 9 C s 247 -6.153144 9 C px
43 -5.493645 2 C s 277 -5.287159 10 C py
Vector 156 Occ=0.000000D+00 E= 6.734230D-01
MO Center= 6.8D-01, -3.1D-02, -4.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 12.644684 8 C s 43 12.536557 2 C s
14 -10.917833 1 C s 159 -7.341381 6 C s
189 -7.187506 7 C px 160 -6.604054 6 C px
248 -5.862953 9 C py 131 5.582958 5 C px
242 5.570501 9 C s 126 -5.501255 5 C s
Vector 157 Occ=0.000000D+00 E= 6.766839D-01
MO Center= 1.0D+00, -1.5D-01, 2.2D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.592305 1 C s 217 12.832152 8 C s
159 -9.900558 6 C s 39 -9.721808 2 C s
219 9.336683 8 C py 189 -8.887953 7 C px
126 -7.917093 5 C s 43 -7.781079 2 C s
131 7.352738 5 C px 247 7.385838 9 C px
Vector 158 Occ=0.000000D+00 E= 6.785760D-01
MO Center= 3.9D-01, 6.8D-01, -2.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 17.393210 8 C s 159 -12.759401 6 C s
213 -11.411755 8 C s 189 -9.624951 7 C px
155 6.108828 6 C s 160 -5.631514 6 C px
132 -5.443044 5 C py 219 5.428407 8 C py
39 5.219712 2 C s 275 -5.052536 10 C s
Vector 159 Occ=0.000000D+00 E= 6.928076D-01
MO Center= 1.1D+00, 4.6D-02, 2.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 14.056378 5 C s 188 10.361865 7 C s
242 9.296850 9 C s 300 9.212088 11 C s
248 -8.305712 9 C py 184 -7.772642 7 C s
43 -7.166523 2 C s 304 -7.013945 11 C s
218 -6.817164 8 C px 276 -6.537527 10 C px
Vector 160 Occ=0.000000D+00 E= 6.947225D-01
MO Center= 6.2D-01, 5.6D-01, -8.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.405760 1 C s 43 -12.617695 2 C s
155 6.817717 6 C s 44 5.547544 2 C px
213 -4.798193 8 C s 131 -4.631885 5 C px
161 4.404727 6 C py 184 -4.096634 7 C s
218 -4.061709 8 C px 217 -3.887373 8 C s
Vector 161 Occ=0.000000D+00 E= 7.025448D-01
MO Center= 7.7D-01, 7.0D-01, 2.1D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -6.339972 8 C s 155 5.797556 6 C s
126 -4.823564 5 C s 271 4.404583 10 C s
131 -4.332186 5 C px 450 4.148828 21 H s
39 -4.098881 2 C s 188 -3.803360 7 C s
300 -3.760451 11 C s 10 3.537001 1 C s
Vector 162 Occ=0.000000D+00 E= 7.092513D-01
MO Center= 9.2D-01, -2.0D-01, 3.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 16.573548 11 C s 362 -9.829809 13 O s
242 9.690512 9 C s 271 -9.696978 10 C s
184 -9.533084 7 C s 450 6.796171 21 H s
277 -5.757191 10 C py 190 -5.207375 7 C py
126 -4.471689 5 C s 217 -4.329832 8 C s
Vector 163 Occ=0.000000D+00 E= 7.190525D-01
MO Center= 1.2D+00, 6.0D-02, 1.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 18.685447 8 C s 160 -15.118736 6 C px
188 14.467676 7 C s 213 -10.655204 8 C s
304 -10.641862 11 C s 130 -10.028315 5 C s
300 -9.566288 11 C s 276 -8.819681 10 C px
159 -8.444638 6 C s 218 -8.401631 8 C px
Vector 164 Occ=0.000000D+00 E= 7.254964D-01
MO Center= 4.2D-02, 1.4D-01, -8.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.361166 2 C s 126 5.077157 5 C s
271 5.038876 10 C s 131 4.411636 5 C px
155 -4.400995 6 C s 362 4.377493 13 O s
184 3.967279 7 C s 217 3.777857 8 C s
450 -3.445535 21 H s 10 -3.412917 1 C s
Vector 165 Occ=0.000000D+00 E= 7.416182D-01
MO Center= -3.1D-01, 4.1D-02, 2.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.813455 1 C s 43 -9.135267 2 C s
304 -8.402894 11 C s 188 6.809215 7 C s
10 -6.118409 1 C s 271 5.974575 10 C s
242 -5.704608 9 C s 217 5.146767 8 C s
362 4.714971 13 O s 160 -4.456757 6 C px
Vector 166 Occ=0.000000D+00 E= 7.523256D-01
MO Center= 6.3D-01, -1.2D-01, -7.2D-03, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.803479 2 C s 131 7.219090 5 C px
271 -6.079479 10 C s 155 5.351451 6 C s
10 -4.085225 1 C s 242 -3.950542 9 C s
130 -3.769419 5 C s 159 -3.746639 6 C s
217 3.727446 8 C s 301 3.676649 11 C px
Vector 167 Occ=0.000000D+00 E= 7.559413D-01
MO Center= 1.1D+00, -7.7D-02, 1.3D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.028170 1 C s 43 -6.948852 2 C s
217 -6.203947 8 C s 271 -5.422696 10 C s
450 5.086356 21 H s 160 4.884089 6 C px
188 -3.645782 7 C s 159 2.998834 6 C s
302 3.007513 11 C py 44 2.843611 2 C px
Vector 168 Occ=0.000000D+00 E= 7.644307D-01
MO Center= 4.4D-01, -8.7D-01, 2.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 8.546572 11 C s 188 -7.845593 7 C s
14 7.707403 1 C s 302 -7.504125 11 C py
184 6.373684 7 C s 273 -6.009041 10 C py
272 -5.579273 10 C px 43 -5.411086 2 C s
243 -5.063194 9 C px 215 -4.436139 8 C py
Vector 169 Occ=0.000000D+00 E= 7.745630D-01
MO Center= -6.5D-01, 1.5D-01, 1.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 20.780840 8 C s 159 -13.877936 6 C s
10 -13.460910 1 C s 160 -13.079114 6 C px
190 9.683268 7 C py 39 8.714556 2 C s
304 8.296644 11 C s 218 -8.034323 8 C px
189 -7.611071 7 C px 219 7.479677 8 C py
Vector 170 Occ=0.000000D+00 E= 7.845101D-01
MO Center= -5.5D-01, 3.9D-01, 8.5D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 8.750323 7 C s 304 -8.242516 11 C s
126 7.930767 5 C s 242 7.926877 9 C s
271 -7.127559 10 C s 213 -5.412289 8 C s
132 -5.220513 5 C py 190 -5.244541 7 C py
276 -5.018001 10 C px 39 -4.954947 2 C s
Vector 171 Occ=0.000000D+00 E= 8.007487D-01
MO Center= 1.3D+00, 6.9D-01, 2.8D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.659805 5 C s 242 10.543280 9 C s
159 9.611263 6 C s 188 8.034186 7 C s
271 -7.987066 10 C s 304 -7.932471 11 C s
184 7.353494 7 C s 39 7.293415 2 C s
155 -7.005858 6 C s 217 -6.307023 8 C s
Vector 172 Occ=0.000000D+00 E= 8.032964D-01
MO Center= 1.0D+00, 2.9D-01, 1.6D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -10.301189 6 C s 126 9.796387 5 C s
271 -8.110897 10 C s 14 -5.777655 1 C s
188 5.505980 7 C s 184 5.444699 7 C s
159 5.244210 6 C s 247 -5.116741 9 C px
213 -4.753105 8 C s 304 -4.774239 11 C s
Vector 173 Occ=0.000000D+00 E= 8.226571D-01
MO Center= 5.9D-01, 5.9D-01, 2.1D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 17.706426 8 C s 126 13.246858 5 C s
159 -10.466868 6 C s 160 -10.444834 6 C px
101 -9.980529 4 O s 39 8.556779 2 C s
189 -8.120338 7 C px 10 -6.750016 1 C s
271 -6.733948 10 C s 14 -6.659794 1 C s
Vector 174 Occ=0.000000D+00 E= 8.407756D-01
MO Center= -4.9D-01, 8.6D-02, 5.7D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -9.553567 10 C s 101 8.833170 4 O s
217 8.661046 8 C s 160 -5.587090 6 C px
39 -5.500931 2 C s 10 4.345943 1 C s
43 -4.214668 2 C s 185 4.184455 7 C px
41 4.087371 2 C py 156 3.959694 6 C px
Vector 175 Occ=0.000000D+00 E= 8.612414D-01
MO Center= -1.1D+00, 1.5D-01, 3.0D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.161657 2 C s 14 -6.705719 1 C s
188 5.631434 7 C s 10 5.235543 1 C s
300 -4.107032 11 C s 304 -3.896904 11 C s
40 3.538402 2 C px 271 3.433059 10 C s
242 -3.187482 9 C s 450 -2.932992 21 H s
Vector 176 Occ=0.000000D+00 E= 8.664096D-01
MO Center= -5.6D-02, -3.1D-01, 1.7D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 14.582149 8 C s 188 12.117664 7 C s
304 -10.326979 11 C s 43 -10.268933 2 C s
39 -9.342415 2 C s 160 -8.956229 6 C px
362 8.913603 13 O s 301 7.322077 11 C px
10 6.926754 1 C s 300 -4.890060 11 C s
Vector 177 Occ=0.000000D+00 E= 8.746277D-01
MO Center= -1.9D+00, 4.9D-02, -9.0D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.501437 2 C s 10 5.981507 1 C s
450 5.721766 21 H s 101 -5.432590 4 O s
14 -5.291542 1 C s 362 -4.945542 13 O s
131 4.781312 5 C px 155 3.765495 6 C s
40 3.507408 2 C px 104 3.304976 4 O pz
Vector 178 Occ=0.000000D+00 E= 8.870284D-01
MO Center= -1.1D+00, 2.9D-01, -5.2D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 -8.191848 10 C px 128 8.005390 5 C py
217 6.573456 8 C s 155 -6.508114 6 C s
242 5.629772 9 C s 159 -4.923787 6 C s
304 4.592969 11 C s 300 4.504862 11 C s
160 -4.029112 6 C px 184 3.820975 7 C s
Vector 179 Occ=0.000000D+00 E= 8.920319D-01
MO Center= 3.9D-01, -4.3D-01, 2.5D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -5.359922 8 C s 155 5.245837 6 C s
14 4.895155 1 C s 159 3.826690 6 C s
160 3.813646 6 C px 271 3.684652 10 C s
126 -3.598045 5 C s 128 -3.511008 5 C py
301 3.463502 11 C px 44 3.378716 2 C px
Vector 180 Occ=0.000000D+00 E= 8.992819D-01
MO Center= 6.9D-01, 2.4D-01, 1.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 14.322615 10 C s 155 -8.311569 6 C s
300 -7.665065 11 C s 126 5.566607 5 C s
242 -5.314165 9 C s 243 5.207592 9 C px
273 -4.737959 10 C py 301 -4.715316 11 C px
131 -4.138930 5 C px 186 -4.075475 7 C py
Vector 181 Occ=0.000000D+00 E= 9.387200D-01
MO Center= 1.9D-01, 2.0D-01, 1.7D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 10.070923 8 C s 271 9.415633 10 C s
14 7.775376 1 C s 155 -7.777061 6 C s
43 -6.934998 2 C s 39 -6.548695 2 C s
128 5.853278 5 C py 188 5.370397 7 C s
101 5.338618 4 O s 160 -5.227443 6 C px
Vector 182 Occ=0.000000D+00 E= 9.558088D-01
MO Center= -8.1D-01, -4.8D-02, 8.4D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 7.398169 8 C s 188 6.519621 7 C s
160 -5.825181 6 C px 131 5.403938 5 C px
304 -4.618905 11 C s 101 -4.218269 4 O s
130 -4.058060 5 C s 276 -3.881063 10 C px
132 -3.669026 5 C py 242 3.589835 9 C s
Vector 183 Occ=0.000000D+00 E= 9.586417D-01
MO Center= 2.5D-01, 3.3D-01, 2.1D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.495065 4 O s 272 5.692794 10 C px
242 -5.615676 9 C s 14 5.385925 1 C s
243 5.088860 9 C px 128 -4.916583 5 C py
156 -4.826812 6 C px 127 4.502876 5 C px
214 -4.322290 8 C px 304 -4.203150 11 C s
Vector 184 Occ=0.000000D+00 E= 9.682783D-01
MO Center= -3.5D-01, 5.4D-01, 2.6D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.637200 5 C s 273 -7.529599 10 C py
127 6.755140 5 C px 271 -5.938478 10 C s
272 5.057053 10 C px 128 -4.895808 5 C py
188 4.396491 7 C s 362 -4.403207 13 O s
304 -3.636058 11 C s 450 3.430254 21 H s
Vector 185 Occ=0.000000D+00 E= 9.823661D-01
MO Center= 5.4D-01, 3.0D-01, 1.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -7.581920 9 C s 126 7.466766 5 C s
272 6.257940 10 C px 217 5.025930 8 C s
213 4.954816 8 C s 243 4.438001 9 C px
101 -3.995318 4 O s 188 3.774782 7 C s
160 -3.695095 6 C px 214 -3.686004 8 C px
Vector 186 Occ=0.000000D+00 E= 9.860479D-01
MO Center= -1.1D-01, 6.1D-01, 1.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.078509 5 C s 43 -7.313029 2 C s
14 6.684619 1 C s 271 -5.851859 10 C s
242 -5.426250 9 C s 128 -5.099842 5 C py
272 5.053097 10 C px 156 -4.131014 6 C px
217 4.112939 8 C s 159 -4.013989 6 C s
Vector 187 Occ=0.000000D+00 E= 1.013370D+00
MO Center= 2.1D-01, -4.1D-01, 1.5D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 10.543580 10 C px 188 7.013743 7 C s
301 -6.214369 11 C px 128 -6.091480 5 C py
101 -5.735130 4 O s 304 -5.671204 11 C s
243 5.629335 9 C px 126 5.385515 5 C s
242 -5.282616 9 C s 362 -5.258228 13 O s
Vector 188 Occ=0.000000D+00 E= 1.025695D+00
MO Center= -1.2D+00, 1.0D-01, 2.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.218265 2 C s 14 -6.843371 1 C s
39 5.033609 2 C s 300 4.490686 11 C s
126 4.365721 5 C s 101 -3.901905 4 O s
272 3.891285 10 C px 159 3.841045 6 C s
304 -3.819635 11 C s 190 -3.782396 7 C py
Vector 189 Occ=0.000000D+00 E= 1.028554D+00
MO Center= 4.5D-01, -2.4D-02, 1.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.164333 7 C s 213 -4.568067 8 C s
271 -4.534782 10 C s 300 4.160035 11 C s
242 4.022909 9 C s 214 3.665411 8 C px
155 -2.984723 6 C s 186 -2.997270 7 C py
243 -2.718002 9 C px 14 -2.398132 1 C s
Vector 190 Occ=0.000000D+00 E= 1.033504D+00
MO Center= -1.8D-01, -3.2D-01, 3.7D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 14.062476 10 C s 184 -9.954737 7 C s
126 -8.023507 5 C s 213 7.445069 8 C s
155 6.348090 6 C s 300 -6.054010 11 C s
304 -5.763642 11 C s 43 -5.490003 2 C s
242 -5.319730 9 C s 186 4.845272 7 C py
Vector 191 Occ=0.000000D+00 E= 1.036985D+00
MO Center= -2.0D-01, 2.9D-01, 7.7D-03, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 11.863005 5 C s 272 10.667247 10 C px
128 -8.690870 5 C py 242 -8.656601 9 C s
273 -8.134163 10 C py 155 6.637038 6 C s
184 -5.772829 7 C s 301 -4.237550 11 C px
243 3.639858 9 C px 186 3.535175 7 C py
Vector 192 Occ=0.000000D+00 E= 1.063930D+00
MO Center= 5.4D-01, 1.4D-01, 4.3D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.107222 5 C s 39 3.834223 2 C s
101 -3.610831 4 O s 300 -3.195161 11 C s
97 -2.595776 4 O s 155 -2.522636 6 C s
217 2.320963 8 C s 333 2.166236 12 O s
273 -2.108412 10 C py 131 1.981908 5 C px
Vector 193 Occ=0.000000D+00 E= 1.066316D+00
MO Center= 1.0D+00, -4.6D-01, 9.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 4.840812 10 C s 300 -3.695764 11 C s
217 3.226239 8 C s 101 -3.138939 4 O s
184 -2.419149 7 C s 243 2.038150 9 C px
10 2.013675 1 C s 362 1.948146 13 O s
245 1.869697 9 C pz 274 -1.863578 10 C pz
Vector 194 Occ=0.000000D+00 E= 1.081525D+00
MO Center= -9.0D-01, -2.6D-01, 1.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 5.799012 5 C px 213 4.471965 8 C s
155 3.221162 6 C s 271 -2.872292 10 C s
184 -2.840314 7 C s 272 -2.814090 10 C px
159 -2.724538 6 C s 160 -2.706081 6 C px
44 2.646377 2 C px 12 2.620420 1 C py
Vector 195 Occ=0.000000D+00 E= 1.090158D+00
MO Center= 9.3D-01, 4.0D-01, 2.3D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.423866 1 C s 43 -8.244231 2 C s
242 6.389601 9 C s 271 -6.394971 10 C s
304 -4.639032 11 C s 44 4.467408 2 C px
126 3.908158 5 C s 155 3.679905 6 C s
358 -3.445373 13 O s 329 -2.504467 12 O s
Vector 196 Occ=0.000000D+00 E= 1.095508D+00
MO Center= 1.6D-01, -9.1D-01, -1.9D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 13.804709 8 C s 242 -11.756164 9 C s
159 -9.898605 6 C s 300 9.750988 11 C s
272 8.034791 10 C px 160 -6.619976 6 C px
189 -6.397709 7 C px 219 4.746783 8 C py
273 4.413334 10 C py 243 4.214211 9 C px
Vector 197 Occ=0.000000D+00 E= 1.100787D+00
MO Center= 2.5D-01, 6.5D-01, -2.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 12.648360 5 C s 155 -7.681748 6 C s
184 6.626609 7 C s 43 -6.224237 2 C s
14 6.141701 1 C s 213 -5.469294 8 C s
271 -5.258345 10 C s 273 -3.696098 10 C py
72 -3.650397 3 O s 44 3.629160 2 C px
Vector 198 Occ=0.000000D+00 E= 1.109279D+00
MO Center= -2.9D-01, 7.6D-01, -2.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.741960 5 C s 271 -5.868258 10 C s
72 -4.452290 3 O s 217 -4.112629 8 C s
184 3.876811 7 C s 14 3.572836 1 C s
155 -3.293834 6 C s 159 3.297069 6 C s
44 2.934455 2 C px 189 2.827542 7 C px
Vector 199 Occ=0.000000D+00 E= 1.118008D+00
MO Center= -9.5D-01, 6.6D-01, -3.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.587362 5 C s 273 -6.546653 10 C py
127 5.912731 5 C px 217 -4.736299 8 C s
159 4.443841 6 C s 300 -4.457787 11 C s
72 4.313921 3 O s 304 -4.051118 11 C s
155 -3.915193 6 C s 188 3.494085 7 C s
Vector 200 Occ=0.000000D+00 E= 1.122440D+00
MO Center= -1.9D-01, 5.2D-01, -4.2D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.233794 5 C s 273 -8.596039 10 C py
271 -8.479949 10 C s 127 8.265099 5 C px
43 -7.901619 2 C s 300 -7.157289 11 C s
155 -6.678833 6 C s 14 6.480251 1 C s
157 4.305976 6 C py 362 -3.040328 13 O s
Vector 201 Occ=0.000000D+00 E= 1.135204D+00
MO Center= -1.3D-01, 1.1D-01, 3.2D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -21.924533 9 C s 213 21.260389 8 C s
184 -18.933863 7 C s 155 17.660859 6 C s
271 14.091856 10 C s 126 -10.623903 5 C s
214 -10.060913 8 C px 244 -8.456183 9 C py
186 8.338963 7 C py 127 -7.870045 5 C px
Vector 202 Occ=0.000000D+00 E= 1.142981D+00
MO Center= -5.6D-01, 1.0D+00, -3.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.955272 7 C s 10 -6.330271 1 C s
155 -6.026389 6 C s 126 5.755289 5 C s
188 4.721377 7 C s 271 -4.621986 10 C s
304 -4.030456 11 C s 213 -3.850453 8 C s
130 -3.518090 5 C s 131 3.461840 5 C px
Vector 203 Occ=0.000000D+00 E= 1.146679D+00
MO Center= -5.3D-02, -1.1D+00, -8.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -15.900096 7 C s 155 15.453068 6 C s
242 -15.247087 9 C s 213 15.025974 8 C s
271 8.484340 10 C s 126 -7.690906 5 C s
214 -7.297805 8 C px 186 6.718401 7 C py
272 5.414418 10 C px 244 -5.150606 9 C py
Vector 204 Occ=0.000000D+00 E= 1.152788D+00
MO Center= -2.7D-01, -9.1D-01, 6.8D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 10.466237 13 O s 217 8.994073 8 C s
304 8.801205 11 C s 159 -8.377540 6 C s
272 -6.437279 10 C px 126 -5.526047 5 C s
271 5.396724 10 C s 128 5.021748 5 C py
189 -4.763033 7 C px 219 4.360440 8 C py
Vector 205 Occ=0.000000D+00 E= 1.164275D+00
MO Center= 4.2D-01, -2.7D-01, -1.0D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 13.407972 11 C s 213 -11.212622 8 C s
155 -11.085743 6 C s 271 -7.947211 10 C s
242 7.853175 9 C s 126 5.721988 5 C s
214 5.349495 8 C px 43 5.193028 2 C s
184 5.151673 7 C s 273 4.588534 10 C py
Vector 206 Occ=0.000000D+00 E= 1.173632D+00
MO Center= -1.5D+00, 5.0D-01, -1.8D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 11.898911 5 C s 242 10.360259 9 C s
213 -8.768061 8 C s 155 -8.272261 6 C s
217 7.239075 8 C s 39 5.607484 2 C s
160 -4.934924 6 C px 271 -4.638006 10 C s
244 4.596607 9 C py 159 -4.268873 6 C s
Vector 207 Occ=0.000000D+00 E= 1.177719D+00
MO Center= 2.6D-01, -1.7D+00, -1.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 10.764336 6 C s 184 -8.498165 7 C s
271 7.638878 10 C s 213 7.033905 8 C s
242 -6.195574 9 C s 333 -6.157609 12 O s
217 5.478437 8 C s 305 5.346247 11 C px
362 4.857625 13 O s 159 -4.340099 6 C s
Vector 208 Occ=0.000000D+00 E= 1.190909D+00
MO Center= -4.5D-01, -4.8D-01, -1.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 15.054848 6 C s 126 -12.196436 5 C s
242 -12.139042 9 C s 213 11.436686 8 C s
184 -11.267037 7 C s 271 9.644454 10 C s
157 -6.567079 6 C py 186 6.202696 7 C py
188 -5.778694 7 C s 214 -5.046300 8 C px
Vector 209 Occ=0.000000D+00 E= 1.197950D+00
MO Center= 2.3D-01, -1.1D+00, -3.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 21.047178 9 C s 155 -19.004031 6 C s
184 16.701975 7 C s 271 -14.474033 10 C s
213 -12.704343 8 C s 126 9.808876 5 C s
127 8.299567 5 C px 272 -8.141489 10 C px
243 -7.117998 9 C px 304 6.932953 11 C s
Vector 210 Occ=0.000000D+00 E= 1.201601D+00
MO Center= 8.7D-01, -2.1D-01, 7.1D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.647110 9 C s 271 -6.652940 10 C s
184 5.876731 7 C s 213 5.038081 8 C s
155 -4.512476 6 C s 156 -4.344838 6 C px
243 -4.353723 9 C px 238 -3.721485 9 C s
273 -3.296930 10 C py 215 -3.097414 8 C py
Vector 211 Occ=0.000000D+00 E= 1.209312D+00
MO Center= -1.7D-02, -1.3D-01, -9.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -11.407404 9 C s 155 10.451063 6 C s
271 -6.519810 10 C s 272 6.462869 10 C px
128 -5.354305 5 C py 39 -5.216987 2 C s
304 -4.584606 11 C s 14 -4.533553 1 C s
43 4.427330 2 C s 126 -4.344608 5 C s
Vector 212 Occ=0.000000D+00 E= 1.221500D+00
MO Center= -1.3D+00, 6.8D-01, -2.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.372539 1 C s 43 -12.326717 2 C s
217 9.024520 8 C s 126 7.931582 5 C s
184 7.802399 7 C s 271 -6.292245 10 C s
273 -5.399227 10 C py 128 -5.223189 5 C py
159 -4.661823 6 C s 68 -4.527204 3 O s
Vector 213 Occ=0.000000D+00 E= 1.227004D+00
MO Center= 4.5D-01, 4.6D-01, 1.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 22.933627 5 C s 213 -23.036183 8 C s
184 17.642268 7 C s 273 -10.354724 10 C py
242 9.469444 9 C s 214 8.265738 8 C px
186 -8.030015 7 C py 244 7.969866 9 C py
271 -7.578081 10 C s 155 -6.910661 6 C s
Vector 214 Occ=0.000000D+00 E= 1.237420D+00
MO Center= -4.1D-01, 6.3D-01, 3.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.719528 1 C s 300 -8.590276 11 C s
126 7.816292 5 C s 43 -6.298767 2 C s
217 5.811241 8 C s 271 5.252004 10 C s
184 -4.970808 7 C s 44 4.839246 2 C px
213 -4.516447 8 C s 185 3.825286 7 C px
Vector 215 Occ=0.000000D+00 E= 1.237844D+00
MO Center= -4.7D-01, 2.2D-01, -6.9D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 25.118205 10 C s 126 -21.791938 5 C s
213 20.916345 8 C s 184 -20.513868 7 C s
155 17.810914 6 C s 242 -16.378715 9 C s
214 -9.019159 8 C px 127 -7.533756 5 C px
186 7.267177 7 C py 244 -7.252621 9 C py
Vector 216 Occ=0.000000D+00 E= 1.252324D+00
MO Center= -2.4D-01, 3.8D-01, -1.1D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 17.090458 5 C s 273 -13.739239 10 C py
300 -12.141825 11 C s 155 -9.371218 6 C s
213 -8.699107 8 C s 127 8.150583 5 C px
242 7.122638 9 C s 39 -6.958804 2 C s
302 -6.304241 11 C py 188 6.226040 7 C s
Vector 217 Occ=0.000000D+00 E= 1.269890D+00
MO Center= -4.2D-01, -1.5D-02, 3.1D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.690874 8 C s 126 5.015609 5 C s
217 -4.729783 8 C s 159 4.287514 6 C s
450 -4.204117 21 H s 10 -3.935986 1 C s
304 -3.841808 11 C s 300 -3.552942 11 C s
128 -3.414338 5 C py 188 2.997726 7 C s
Vector 218 Occ=0.000000D+00 E= 1.275467D+00
MO Center= 4.4D-01, 5.9D-01, 1.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 12.103804 7 C s 155 -8.904637 6 C s
271 -7.499401 10 C s 14 7.024504 1 C s
10 5.858737 1 C s 156 -5.670761 6 C px
188 -5.593054 7 C s 217 -5.460092 8 C s
185 -4.613099 7 C px 127 4.364906 5 C px
Vector 219 Occ=0.000000D+00 E= 1.287024D+00
MO Center= 2.1D-01, 4.6D-01, 2.2D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.269999 1 C s 242 8.096484 9 C s
217 -4.997701 8 C s 43 -4.972372 2 C s
44 4.971639 2 C px 155 -4.935470 6 C s
215 4.369044 8 C py 127 3.903188 5 C px
185 -3.797946 7 C px 39 -3.576279 2 C s
Vector 220 Occ=0.000000D+00 E= 1.299180D+00
MO Center= 1.1D-01, -3.4D-01, 1.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 14.058736 7 C s 304 -11.857194 11 C s
271 10.774351 10 C s 184 -8.319088 7 C s
128 7.009700 5 C py 277 -6.593777 10 C py
155 -5.941080 6 C s 213 5.747258 8 C s
219 -5.588129 8 C py 246 -5.565754 9 C s
Vector 221 Occ=0.000000D+00 E= 1.305252D+00
MO Center= 7.6D-01, 3.3D-01, 6.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.967713 5 C s 271 -8.778810 10 C s
39 -7.526724 2 C s 213 -7.247483 8 C s
215 7.150174 8 C py 244 6.582428 9 C py
242 5.737058 9 C s 188 5.600104 7 C s
272 5.507250 10 C px 185 -5.342484 7 C px
Vector 222 Occ=0.000000D+00 E= 1.320974D+00
MO Center= 6.3D-01, -4.0D-01, 1.5D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 20.051894 5 C s 271 -15.080766 10 C s
300 -14.929491 11 C s 217 -9.751143 8 C s
159 9.626485 6 C s 242 9.661071 9 C s
273 -8.170527 10 C py 14 -7.396191 1 C s
188 6.938940 7 C s 219 -6.084019 8 C py
Vector 223 Occ=0.000000D+00 E= 1.326175D+00
MO Center= 7.5D-01, 4.8D-01, 2.2D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 16.018658 5 C s 217 -5.902067 8 C s
271 -5.868009 10 C s 10 -4.300638 1 C s
101 -4.192718 4 O s 329 -4.136916 12 O s
159 4.062022 6 C s 128 -4.030664 5 C py
242 -3.910628 9 C s 155 -3.667141 6 C s
Vector 224 Occ=0.000000D+00 E= 1.335350D+00
MO Center= 8.7D-01, 5.2D-01, 2.7D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.161581 6 C s 184 -11.043847 7 C s
213 8.537917 8 C s 39 -6.238382 2 C s
43 -6.095889 2 C s 14 5.416371 1 C s
127 -5.040719 5 C px 128 -4.546476 5 C py
186 4.058527 7 C py 304 -3.891577 11 C s
Vector 225 Occ=0.000000D+00 E= 1.342685D+00
MO Center= 2.9D-02, 3.7D-01, 2.1D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -19.808362 10 C s 126 18.778612 5 C s
184 16.254627 7 C s 127 15.827019 5 C px
273 -12.953677 10 C py 213 -12.328052 8 C s
155 -12.040184 6 C s 39 8.108664 2 C s
97 7.718725 4 O s 156 -7.618214 6 C px
Vector 226 Occ=0.000000D+00 E= 1.355320D+00
MO Center= -1.0D+00, 6.0D-01, -3.0D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 6.346028 10 C s 39 -5.005606 2 C s
304 -4.236220 11 C s 159 4.029761 6 C s
217 -3.984026 8 C s 14 -3.673194 1 C s
131 -3.513075 5 C px 127 -3.476626 5 C px
126 -3.395832 5 C s 10 -3.129139 1 C s
Vector 227 Occ=0.000000D+00 E= 1.357756D+00
MO Center= 9.1D-01, 5.2D-01, 1.5D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.252820 7 C s 188 -4.674784 7 C s
156 -4.088704 6 C px 97 -4.049098 4 O s
217 -3.974125 8 C s 213 3.922477 8 C s
304 3.838695 11 C s 155 3.705343 6 C s
242 -3.406420 9 C s 244 -3.288418 9 C py
Vector 228 Occ=0.000000D+00 E= 1.366460D+00
MO Center= 1.4D+00, 6.0D-01, 3.3D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -11.928319 9 C s 213 11.626146 8 C s
155 -7.530262 6 C s 14 -6.117538 1 C s
43 5.373730 2 C s 244 -5.236605 9 C py
10 -4.881057 1 C s 300 4.570108 11 C s
215 -3.785713 8 C py 39 -3.746384 2 C s
Vector 229 Occ=0.000000D+00 E= 1.374197D+00
MO Center= 7.3D-01, 4.9D-01, 1.4D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 11.136308 10 C s 155 -5.951585 6 C s
300 -5.203479 11 C s 156 -4.689424 6 C px
39 4.453165 2 C s 185 -4.431596 7 C px
217 -3.799152 8 C s 242 -3.615841 9 C s
184 3.454387 7 C s 159 3.225828 6 C s
Vector 230 Occ=0.000000D+00 E= 1.385635D+00
MO Center= 7.8D-01, 6.3D-02, 1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 10.331872 7 C s 215 10.025251 8 C py
213 -9.690916 8 C s 185 -9.590548 7 C px
156 -9.180013 6 C px 244 8.397441 9 C py
242 8.147952 9 C s 273 -8.097609 10 C py
217 -7.528666 8 C s 159 6.680996 6 C s
Vector 231 Occ=0.000000D+00 E= 1.401668D+00
MO Center= 4.4D-01, 2.0D-01, 1.4D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 19.420742 10 C s 242 -13.836465 9 C s
155 -13.292016 6 C s 126 7.784291 5 C s
217 -7.089355 8 C s 243 6.490363 9 C px
273 6.168891 10 C py 101 -5.538590 4 O s
128 5.425756 5 C py 188 -5.153749 7 C s
Vector 232 Occ=0.000000D+00 E= 1.410472D+00
MO Center= 8.3D-02, -1.1D-02, 9.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.344907 7 C s 39 -7.044123 2 C s
128 -4.604104 5 C py 188 -4.356682 7 C s
271 4.348539 10 C s 272 4.137147 10 C px
14 4.004642 1 C s 248 3.634502 9 C py
217 -3.510949 8 C s 180 -3.251884 7 C s
Vector 233 Occ=0.000000D+00 E= 1.417732D+00
MO Center= -4.1D-01, 9.2D-01, -9.8D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 13.178360 8 C s 155 11.631311 6 C s
242 -11.275385 9 C s 39 8.526890 2 C s
184 -6.767707 7 C s 186 6.487660 7 C py
128 -6.117338 5 C py 272 5.712139 10 C px
43 -5.282526 2 C s 157 -5.228037 6 C py
Vector 234 Occ=0.000000D+00 E= 1.424771D+00
MO Center= 2.6D-01, -8.3D-02, 4.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 12.744028 8 C s 242 -11.894869 9 C s
126 10.878877 5 C s 184 -10.352109 7 C s
214 -5.656504 8 C px 272 4.486848 10 C px
39 -3.565362 2 C s 186 3.428577 7 C py
218 -3.091461 8 C px 273 -3.009452 10 C py
Vector 235 Occ=0.000000D+00 E= 1.432135D+00
MO Center= -1.4D+00, 7.6D-01, 2.6D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 7.256913 8 C s 271 -5.958925 10 C s
10 5.312974 1 C s 272 -5.262977 10 C px
14 5.168528 1 C s 126 4.796828 5 C s
184 -3.789153 7 C s 358 3.222013 13 O s
243 -3.188344 9 C px 39 -3.049263 2 C s
Vector 236 Occ=0.000000D+00 E= 1.434392D+00
MO Center= -1.6D+00, 4.8D-01, 5.5D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -9.425040 8 C s 184 8.805936 7 C s
271 7.180710 10 C s 273 5.560695 10 C py
217 4.939065 8 C s 127 -4.902735 5 C px
128 4.358382 5 C py 97 -4.217673 4 O s
186 -3.920001 7 C py 215 -3.916638 8 C py
Vector 237 Occ=0.000000D+00 E= 1.444009D+00
MO Center= 7.6D-01, 4.4D-01, 1.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.544175 6 C s 184 -7.124066 7 C s
242 -5.988807 9 C s 218 -5.789538 8 C px
43 -5.655280 2 C s 156 5.489164 6 C px
185 5.513013 7 C px 14 4.612700 1 C s
213 -4.187584 8 C s 217 4.168258 8 C s
Vector 238 Occ=0.000000D+00 E= 1.452557D+00
MO Center= -5.5D-01, 3.1D-01, 1.5D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 11.899913 8 C s 242 -9.504801 9 C s
39 -8.921606 2 C s 43 -8.363553 2 C s
14 8.115390 1 C s 271 7.767532 10 C s
300 -7.153179 11 C s 159 -6.705319 6 C s
213 6.188569 8 C s 272 6.026752 10 C px
Vector 239 Occ=0.000000D+00 E= 1.456313D+00
MO Center= -1.0D+00, 6.2D-01, 1.1D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 7.865912 9 C s 272 -6.507548 10 C px
43 -6.452665 2 C s 39 -6.397396 2 C s
300 6.283464 11 C s 14 5.286214 1 C s
10 4.696788 1 C s 127 -3.947256 5 C px
128 3.860171 5 C py 243 -3.828450 9 C px
Vector 240 Occ=0.000000D+00 E= 1.468288D+00
MO Center= -1.6D+00, 7.2D-01, -9.3D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 7.248402 10 C s 68 6.323752 3 O s
242 -4.611870 9 C s 40 -4.404862 2 C px
6 -4.247726 1 C s 304 4.137588 11 C s
215 -3.908710 8 C py 126 3.881155 5 C s
10 3.683249 1 C s 29 -3.459525 1 C dzz
Vector 241 Occ=0.000000D+00 E= 1.483094D+00
MO Center= 1.6D-01, 4.2D-01, 1.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 7.497646 9 C s 128 -6.929850 5 C py
39 -6.389668 2 C s 271 -6.389736 10 C s
184 -6.190748 7 C s 126 -5.475573 5 C s
215 5.127165 8 C py 156 -4.597073 6 C px
157 -4.234927 6 C py 185 -4.244972 7 C px
Vector 242 Occ=0.000000D+00 E= 1.517133D+00
MO Center= 4.1D-01, 6.3D-01, 2.6D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 29.338571 5 C s 271 -25.464268 10 C s
155 -23.377802 6 C s 242 14.402216 9 C s
184 12.339447 7 C s 213 -10.405681 8 C s
304 -8.886988 11 C s 188 8.607482 7 C s
159 8.319979 6 C s 190 -7.646914 7 C py
Vector 243 Occ=0.000000D+00 E= 1.519882D+00
MO Center= 3.4D-02, 5.7D-01, -4.1D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 14.369186 5 C s 271 -12.960950 10 C s
300 11.600115 11 C s 39 11.113026 2 C s
14 -10.585580 1 C s 242 8.651967 9 C s
155 -8.418552 6 C s 43 8.208333 2 C s
101 -7.430373 4 O s 10 -6.149264 1 C s
Vector 244 Occ=0.000000D+00 E= 1.524312D+00
MO Center= 9.4D-01, 1.4D+00, 3.2D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 12.619905 7 C s 155 -11.160889 6 C s
213 -10.689792 8 C s 126 9.740572 5 C s
271 -7.010718 10 C s 272 6.552243 10 C px
128 -5.784083 5 C py 304 4.925319 11 C s
39 4.556942 2 C s 131 -4.141814 5 C px
Vector 245 Occ=0.000000D+00 E= 1.545678D+00
MO Center= 2.1D-01, -3.1D-01, 5.9D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 18.511245 5 C s 271 -11.340766 10 C s
300 9.585164 11 C s 273 -7.057524 10 C py
128 -6.713869 5 C py 362 -6.628698 13 O s
10 -6.364634 1 C s 272 6.149228 10 C px
301 -5.269300 11 C px 329 5.201761 12 O s
Vector 246 Occ=0.000000D+00 E= 1.554759D+00
MO Center= -1.5D-01, -8.4D-02, -1.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 20.766428 5 C s 271 -18.505546 10 C s
242 16.493667 9 C s 213 -12.226510 8 C s
155 -11.625159 6 C s 273 -11.233174 10 C py
184 11.049579 7 C s 127 10.954618 5 C px
10 8.862576 1 C s 14 6.002882 1 C s
Vector 247 Occ=0.000000D+00 E= 1.561237D+00
MO Center= 2.1D-01, 6.4D-01, 8.3D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 11.616770 5 C s 271 -10.365742 10 C s
188 9.453277 7 C s 272 9.478699 10 C px
304 -7.829622 11 C s 128 -6.614412 5 C py
39 6.331478 2 C s 10 -6.134523 1 C s
160 -5.759994 6 C px 217 5.657121 8 C s
Vector 248 Occ=0.000000D+00 E= 1.566427D+00
MO Center= -1.4D+00, 4.0D-01, 2.7D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.879908 1 C s 43 -10.609018 2 C s
155 10.127543 6 C s 217 9.722921 8 C s
272 7.761851 10 C px 128 -7.542635 5 C py
159 -6.532866 6 C s 160 -5.504816 6 C px
127 -4.246079 5 C px 131 4.021450 5 C px
Vector 249 Occ=0.000000D+00 E= 1.587479D+00
MO Center= 3.9D-01, -4.0D-01, 1.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 15.570269 9 C s 217 15.204942 8 C s
213 -11.391018 8 C s 273 10.940753 10 C py
159 -10.571275 6 C s 160 -9.553449 6 C px
184 8.597310 7 C s 14 -7.890568 1 C s
128 6.917990 5 C py 127 -6.759141 5 C px
Vector 250 Occ=0.000000D+00 E= 1.606026D+00
MO Center= -9.6D-01, 4.8D-02, 7.0D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 14.209659 10 C px 128 -12.353140 5 C py
126 11.686263 5 C s 242 -8.212890 9 C s
39 -8.055078 2 C s 273 -7.997903 10 C py
14 -7.537362 1 C s 271 -7.344017 10 C s
243 6.561574 9 C px 217 -6.200430 8 C s
Vector 251 Occ=0.000000D+00 E= 1.632769D+00
MO Center= -4.9D-01, -4.3D-01, -1.7D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 18.123697 6 C s 126 -14.328161 5 C s
184 -12.913065 7 C s 242 -12.573650 9 C s
213 10.796413 8 C s 271 8.231840 10 C s
10 8.015159 1 C s 127 -7.961723 5 C px
97 -7.426458 4 O s 272 6.408025 10 C px
Vector 252 Occ=0.000000D+00 E= 1.645905D+00
MO Center= 2.8D-01, -8.8D-01, -1.1D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.308620 1 C s 271 -4.547258 10 C s
300 4.426021 11 C s 97 -3.318758 4 O s
184 -3.295242 7 C s 329 3.153740 12 O s
101 -2.930700 4 O s 40 2.832838 2 C px
302 2.648263 11 C py 14 -2.399785 1 C s
Vector 253 Occ=0.000000D+00 E= 1.657041D+00
MO Center= 1.0D+00, -9.3D-01, -5.6D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 10.483586 10 C px 242 -9.187235 9 C s
271 8.793571 10 C s 128 -8.727035 5 C py
243 7.578493 9 C px 155 7.400770 6 C s
126 -5.973211 5 C s 300 -5.543192 11 C s
157 -5.434314 6 C py 213 5.158627 8 C s
Vector 254 Occ=0.000000D+00 E= 1.675863D+00
MO Center= 4.8D-01, 4.0D-01, 1.6D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.108565 5 C s 271 -10.973456 10 C s
272 7.198321 10 C px 128 -5.490109 5 C py
302 4.866912 11 C py 10 -3.710439 1 C s
184 3.576177 7 C s 39 3.407311 2 C s
329 3.149278 12 O s 242 -2.846772 9 C s
Vector 255 Occ=0.000000D+00 E= 1.691553D+00
MO Center= 9.3D-01, 5.4D-01, 2.6D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
273 7.516894 10 C py 128 5.122538 5 C py
14 -5.093654 1 C s 43 5.060742 2 C s
127 -4.888656 5 C px 271 4.461130 10 C s
156 4.409209 6 C px 126 -4.249530 5 C s
300 4.243252 11 C s 185 2.923172 7 C px
Vector 256 Occ=0.000000D+00 E= 1.711139D+00
MO Center= -1.1D+00, 4.1D-01, -6.7D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.355056 2 C s 126 7.011990 5 C s
101 -6.811309 4 O s 10 -6.073372 1 C s
35 -4.896348 2 C s 304 -4.849930 11 C s
6 4.814457 1 C s 188 4.679426 7 C s
14 3.939949 1 C s 68 3.821989 3 O s
Vector 257 Occ=0.000000D+00 E= 1.732333D+00
MO Center= -6.5D-01, 2.1D-01, 2.0D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 11.548050 5 C s 271 -8.750934 10 C s
184 6.690545 7 C s 217 6.717921 8 C s
155 -6.267734 6 C s 160 -6.099459 6 C px
242 5.464732 9 C s 39 4.848149 2 C s
127 4.522134 5 C px 188 4.489163 7 C s
Vector 258 Occ=0.000000D+00 E= 1.770360D+00
MO Center= 6.9D-01, 5.9D-01, 2.2D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 -5.762303 5 C px 39 5.533715 2 C s
273 4.767010 10 C py 101 -4.556118 4 O s
97 -4.165445 4 O s 155 3.596139 6 C s
14 -3.531178 1 C s 43 3.410352 2 C s
300 2.862601 11 C s 98 -2.780951 4 O px
Vector 259 Occ=0.000000D+00 E= 1.785743D+00
MO Center= -6.3D-01, -2.1D-01, -8.1D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 4.064266 10 C s 43 -2.986768 2 C s
155 2.525906 6 C s 128 2.377621 5 C py
10 2.278983 1 C s 169 -2.036552 6 C dxx
14 1.962611 1 C s 101 -1.940662 4 O s
213 1.802745 8 C s 304 -1.720040 11 C s
Vector 260 Occ=0.000000D+00 E= 1.830694D+00
MO Center= -1.0D+00, 7.3D-01, -3.2D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 5.718098 9 C s 272 -5.106437 10 C px
128 4.040026 5 C py 271 -3.310699 10 C s
243 -2.844017 9 C px 126 2.808479 5 C s
39 -2.732466 2 C s 301 2.422868 11 C px
14 2.357656 1 C s 6 -2.343962 1 C s
Vector 261 Occ=0.000000D+00 E= 1.855902D+00
MO Center= -2.8D-01, -1.1D+00, -9.4D-03, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.082083 5 C s 155 -4.620773 6 C s
128 4.460491 5 C py 217 3.920337 8 C s
39 3.288119 2 C s 157 3.166912 6 C py
159 -2.922443 6 C s 14 -2.806162 1 C s
300 2.804931 11 C s 362 -2.785318 13 O s
Vector 262 Occ=0.000000D+00 E= 1.890916D+00
MO Center= -6.1D-01, -2.9D-01, -2.6D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.281045 4 O s 217 5.238671 8 C s
126 -4.382281 5 C s 160 -3.914627 6 C px
450 -3.794687 21 H s 188 3.726677 7 C s
271 3.553640 10 C s 362 3.500025 13 O s
300 -3.300212 11 C s 43 -3.142907 2 C s
Vector 263 Occ=0.000000D+00 E= 1.927669D+00
MO Center= 1.6D+00, 1.9D-01, 2.5D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 7.226618 10 C px 128 -6.190465 5 C py
126 5.975750 5 C s 273 -4.634402 10 C py
185 -4.269538 7 C px 242 -4.257685 9 C s
271 -4.196006 10 C s 156 -4.081817 6 C px
213 4.089815 8 C s 243 3.956446 9 C px
Vector 264 Occ=0.000000D+00 E= 1.956670D+00
MO Center= 7.4D-01, -3.8D-01, -6.3D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 5.708217 9 C s 215 3.516668 8 C py
273 -3.411851 10 C py 185 -3.174855 7 C px
228 3.035121 8 C dxy 213 -2.985638 8 C s
155 -2.827091 6 C s 244 2.581031 9 C py
317 -2.444232 11 C dyy 314 -2.376411 11 C dxx
Vector 265 Occ=0.000000D+00 E= 1.983029D+00
MO Center= 1.2D+00, -6.1D-01, 1.0D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 8.085460 9 C s 213 -5.645312 8 C s
271 -5.466710 10 C s 257 5.393513 9 C dxy
286 4.107198 10 C dxy 273 -3.479849 10 C py
228 3.248046 8 C dxy 126 3.122397 5 C s
244 3.094987 9 C py 230 -2.663373 8 C dyy
Vector 266 Occ=0.000000D+00 E= 2.026593D+00
MO Center= 1.5D+00, 1.4D+00, 4.4D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 13.136178 7 C s 155 -10.432483 6 C s
213 -9.976499 8 C s 242 8.000458 9 C s
199 -5.988272 7 C dxy 127 5.231193 5 C px
170 -5.117439 6 C dxy 214 5.120200 8 C px
156 -4.728978 6 C px 272 -4.706486 10 C px
Vector 267 Occ=0.000000D+00 E= 2.040851D+00
MO Center= 1.6D+00, -1.3D-01, 1.0D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 5.100798 8 C s 286 3.247908 10 C dxy
159 -2.952606 6 C s 213 2.954702 8 C s
155 -2.885000 6 C s 256 -2.649059 9 C dxx
257 2.338244 9 C dxy 160 -2.266264 6 C px
230 2.169346 8 C dyy 128 2.125132 5 C py
Vector 268 Occ=0.000000D+00 E= 2.043191D+00
MO Center= -9.5D-01, 8.2D-01, -2.0D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.237324 6 C s 128 -4.920387 5 C py
242 -4.903978 9 C s 213 4.662898 8 C s
126 -3.709148 5 C s 272 3.725945 10 C px
157 -3.228473 6 C py 184 -3.108298 7 C s
304 -2.971034 11 C s 186 2.312995 7 C py
Vector 269 Occ=0.000000D+00 E= 2.076028D+00
MO Center= -1.0D+00, -2.0D-01, -2.2D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 1.990189 10 C dxx 271 1.874213 10 C s
213 1.716307 8 C s 143 -1.628993 5 C dyy
362 -1.571322 13 O s 128 1.459777 5 C py
242 -1.448063 9 C s 101 1.406708 4 O s
316 1.385885 11 C dxz 379 1.303198 14 H s
Vector 270 Occ=0.000000D+00 E= 2.092834D+00
MO Center= 3.8D-01, -5.8D-01, 1.6D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 8.414407 6 C s 213 7.438624 8 C s
184 -7.329329 7 C s 242 -7.023012 9 C s
300 6.080706 11 C s 127 -5.173588 5 C px
288 4.523920 10 C dyy 238 -4.490878 9 C s
285 4.464172 10 C dxx 272 4.382670 10 C px
Vector 271 Occ=0.000000D+00 E= 2.125689D+00
MO Center= -1.1D+00, 2.1D-01, -3.2D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.158795 8 C s 97 4.896673 4 O s
160 -4.115111 6 C px 101 3.573466 4 O s
159 -3.377510 6 C s 10 -3.280506 1 C s
188 2.694990 7 C s 54 2.666636 2 C dxy
99 2.392639 4 O py 126 2.383411 5 C s
Vector 272 Occ=0.000000D+00 E= 2.164791D+00
MO Center= -2.9D-01, -6.1D-01, 1.5D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
273 4.812317 10 C py 271 4.673040 10 C s
128 4.581793 5 C py 439 4.137013 20 H s
288 4.097571 10 C dyy 127 -3.878135 5 C px
259 -3.836258 9 C dyy 126 -3.542897 5 C s
227 3.218705 8 C dxx 140 -2.953609 5 C dxx
Vector 273 Occ=0.000000D+00 E= 2.202590D+00
MO Center= 2.6D-01, -1.8D+00, -1.2D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 3.291504 11 C s 97 3.061566 4 O s
273 2.994618 10 C py 127 -2.387915 5 C px
131 -2.361147 5 C px 140 -2.252348 5 C dxx
172 2.201642 6 C dyy 288 2.140646 10 C dyy
122 -2.125478 5 C s 40 -2.112370 2 C px
Vector 274 Occ=0.000000D+00 E= 2.210005D+00
MO Center= 3.7D-01, 3.7D-01, 2.9D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 5.634055 6 C s 180 -5.545120 7 C s
409 -5.391284 17 H s 169 5.328614 6 C dxx
201 -5.087036 7 C dyy 419 4.897185 18 H s
172 4.697445 6 C dyy 97 4.637250 4 O s
126 3.980907 5 C s 257 -3.968766 9 C dxy
Vector 275 Occ=0.000000D+00 E= 2.272333D+00
MO Center= 7.9D-01, 3.7D-01, 3.3D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 10.147962 8 C dxx 429 -9.050246 19 H s
209 7.492386 8 C s 439 6.640939 20 H s
259 -6.219773 9 C dyy 238 -5.519346 9 C s
201 -5.437803 7 C dyy 419 4.908200 18 H s
180 -4.853280 7 C s 213 -4.667934 8 C s
Vector 276 Occ=0.000000D+00 E= 2.292069D+00
MO Center= 2.9D-02, 4.3D-02, 2.1D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
419 -7.009110 18 H s 201 6.769918 7 C dyy
227 -6.324693 8 C dxx 180 5.800515 7 C s
429 5.431342 19 H s 43 5.316384 2 C s
209 -4.967622 8 C s 199 4.640267 7 C dxy
14 -4.415977 1 C s 151 -4.419442 6 C s
Vector 277 Occ=0.000000D+00 E= 2.379802D+00
MO Center= 5.0D-01, -2.7D-01, 2.4D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 10.899729 6 C dxy 419 -9.916163 18 H s
184 -9.480096 7 C s 199 9.405591 7 C dxy
409 8.948046 17 H s 227 -8.447473 8 C dxx
429 8.227733 19 H s 201 7.757811 7 C dyy
213 7.283240 8 C s 257 -7.024900 9 C dxy
Vector 278 Occ=0.000000D+00 E= 2.398879D+00
MO Center= -3.8D-01, -1.3D+00, 8.8D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 11.496492 13 O s 449 -6.101849 21 H s
97 -4.959748 4 O s 360 4.723241 13 O py
242 4.635455 9 C s 213 -3.705990 8 C s
271 3.603213 10 C s 439 3.535942 20 H s
227 3.221854 8 C dxx 429 -3.179592 19 H s
Vector 279 Occ=0.000000D+00 E= 2.455278D+00
MO Center= -4.3D-01, -3.0D-01, 1.5D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.189107 5 C s 213 -7.243225 8 C s
184 7.171307 7 C s 170 -6.453281 6 C dxy
199 -5.505085 7 C dxy 419 5.270738 18 H s
257 5.113395 9 C dxy 155 -5.035672 6 C s
429 -4.884993 19 H s 409 -4.804222 17 H s
Vector 280 Occ=0.000000D+00 E= 2.478694D+00
MO Center= -1.3D-01, -8.9D-01, 1.3D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 5.884332 9 C dxy 286 5.807952 10 C dxy
358 4.601928 13 O s 242 3.661544 9 C s
439 3.535539 20 H s 14 3.336555 1 C s
126 -3.323429 5 C s 301 2.680052 11 C px
97 2.608806 4 O s 98 2.591596 4 O px
Vector 281 Occ=0.000000D+00 E= 2.507324D+00
MO Center= -1.1D+00, 4.0D-01, -6.0D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.304252 4 O s 155 -8.799179 6 C s
358 7.392281 13 O s 127 6.454427 5 C px
170 -5.271100 6 C dxy 184 5.100178 7 C s
409 -5.099921 17 H s 242 5.038035 9 C s
273 -4.667290 10 C py 140 -4.295870 5 C dxx
Vector 282 Occ=0.000000D+00 E= 2.587334D+00
MO Center= -6.4D-01, 3.8D-01, -7.0D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.482843 3 O s 329 5.327654 12 O s
242 4.445999 9 C s 213 -3.785327 8 C s
217 -3.734384 8 C s 227 3.414431 8 C dxx
184 3.352317 7 C s 155 -3.095286 6 C s
35 -3.079476 2 C s 238 -3.086693 9 C s
Vector 283 Occ=0.000000D+00 E= 2.618167D+00
MO Center= 1.1D-01, -1.0D+00, -4.8D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 8.975283 12 O s 68 -6.705770 3 O s
43 -4.865082 2 C s 126 4.525226 5 C s
213 -4.008029 8 C s 14 3.970460 1 C s
227 3.759690 8 C dxx 302 3.751255 11 C py
439 3.644771 20 H s 257 3.437686 9 C dxy
Vector 284 Occ=0.000000D+00 E= 2.635206D+00
MO Center= -1.3D+00, 6.1D-01, -1.9D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.291545 3 O s 155 3.318642 6 C s
358 -3.169267 13 O s 14 3.125957 1 C s
170 2.921525 6 C dxy 272 2.867584 10 C px
242 -2.836495 9 C s 141 2.809432 5 C dxy
140 2.526173 5 C dxx 409 2.481328 17 H s
Vector 285 Occ=0.000000D+00 E= 2.666039D+00
MO Center= 5.9D-01, -9.2D-01, -8.2D-03, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 5.910963 12 O s 126 4.102187 5 C s
314 -3.453581 11 C dxx 217 3.166303 8 C s
140 -3.116127 5 C dxx 296 -2.854111 11 C s
331 2.716697 12 O py 159 -2.443606 6 C s
242 -2.413141 9 C s 301 -2.325180 11 C px
Vector 286 Occ=0.000000D+00 E= 2.684264D+00
MO Center= 1.4D+00, -2.5D-01, 1.3D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 -2.627153 12 O s 217 -2.528322 8 C s
14 2.473264 1 C s 314 2.315988 11 C dxx
126 -2.292803 5 C s 286 2.088334 10 C dxy
44 1.838212 2 C px 257 1.776208 9 C dxy
429 -1.724397 19 H s 302 -1.712417 11 C py
Vector 287 Occ=0.000000D+00 E= 2.710794D+00
MO Center= -4.6D-01, -1.1D+00, 7.0D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
450 4.221859 21 H s 315 -4.176805 11 C dxy
304 4.121419 11 C s 362 -3.741757 13 O s
188 -3.292152 7 C s 449 -2.805079 21 H s
68 2.419090 3 O s 285 -2.178109 10 C dxx
141 2.123146 5 C dxy 242 -2.007094 9 C s
Vector 288 Occ=0.000000D+00 E= 2.778198D+00
MO Center= -2.4D+00, 2.3D-01, 1.2D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 3.027402 8 C s 358 -2.868635 13 O s
304 -2.827511 11 C s 379 -2.749817 14 H s
188 2.676367 7 C s 362 2.577454 13 O s
131 2.378601 5 C px 130 -2.099280 5 C s
160 -1.950133 6 C px 389 1.946187 15 H s
Vector 289 Occ=0.000000D+00 E= 2.825432D+00
MO Center= 1.8D+00, 1.0D+00, 3.4D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 1.912871 8 C s 159 -1.260550 6 C s
160 -1.266752 6 C px 183 -1.164651 7 C pz
39 -1.068718 2 C s 179 0.869502 7 C pz
241 0.863235 9 C pz 161 -0.809038 6 C py
131 0.802461 5 C px 189 -0.779392 7 C px
Vector 290 Occ=0.000000D+00 E= 2.835374D+00
MO Center= -1.8D-01, 6.1D-01, -5.7D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 5.801340 8 C s 159 -4.075259 6 C s
14 3.592289 1 C s 160 -3.249571 6 C px
131 3.169030 5 C px 97 -2.972637 4 O s
43 -2.475037 2 C s 399 -2.398810 16 H s
189 -2.352952 7 C px 130 -2.198290 5 C s
Vector 291 Occ=0.000000D+00 E= 2.844704D+00
MO Center= -3.4D-01, 8.0D-01, -1.9D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.802888 8 C s 159 -4.714275 6 C s
43 -3.873045 2 C s 160 -3.502963 6 C px
189 -2.915604 7 C px 399 -2.759701 16 H s
14 2.623355 1 C s 190 2.543054 7 C py
161 -2.136577 6 C py 213 2.053898 8 C s
Vector 292 Occ=0.000000D+00 E= 2.864339D+00
MO Center= 4.4D-01, -3.8D-01, 2.0D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 3.750249 8 C s 43 -3.340465 2 C s
14 3.198734 1 C s 358 2.752125 13 O s
450 -2.360852 21 H s 155 2.272160 6 C s
188 2.205271 7 C s 429 2.100905 19 H s
304 -2.044199 11 C s 273 -1.891476 10 C py
Vector 293 Occ=0.000000D+00 E= 2.871069D+00
MO Center= 1.7D+00, 9.0D-01, 2.7D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 4.589163 8 C s 188 4.482105 7 C s
97 -3.618061 4 O s 271 3.380113 10 C s
429 3.152330 19 H s 304 -3.121804 11 C s
127 -2.881098 5 C px 419 2.630089 18 H s
409 2.480045 17 H s 160 -2.328458 6 C px
Vector 294 Occ=0.000000D+00 E= 2.898466D+00
MO Center= -2.2D-01, -7.1D-01, 1.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
450 3.080190 21 H s 39 -2.257193 2 C s
14 -2.147342 1 C s 217 -2.151292 8 C s
101 2.124165 4 O s 358 -2.092902 13 O s
126 -1.930853 5 C s 188 -1.936264 7 C s
399 -1.599345 16 H s 304 1.429160 11 C s
Vector 295 Occ=0.000000D+00 E= 2.912746D+00
MO Center= -9.9D-01, 5.7D-01, -2.1D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
450 2.190077 21 H s 188 -1.822242 7 C s
217 -1.629232 8 C s 271 -1.560426 10 C s
126 1.542455 5 C s 97 1.499572 4 O s
304 1.471606 11 C s 43 1.462063 2 C s
160 1.449149 6 C px 103 1.293241 4 O py
Vector 296 Occ=0.000000D+00 E= 2.929727D+00
MO Center= 2.0D-01, -4.1D-01, -5.4D-03, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 5.145630 8 C s 160 -3.257380 6 C px
188 2.751880 7 C s 155 2.693998 6 C s
159 -2.447941 6 C s 14 2.423526 1 C s
101 2.404425 4 O s 131 2.343394 5 C px
130 -2.104605 5 C s 39 -2.089878 2 C s
Vector 297 Occ=0.000000D+00 E= 2.974808D+00
MO Center= -1.2D+00, 3.2D-01, -1.3D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.450995 1 C s 43 -5.311732 2 C s
97 -2.901790 4 O s 39 2.542004 2 C s
44 2.285741 2 C px 68 -2.162572 3 O s
389 1.998709 15 H s 399 1.954879 16 H s
6 -1.753731 1 C s 188 -1.503217 7 C s
Vector 298 Occ=0.000000D+00 E= 2.989232D+00
MO Center= -4.9D-01, 3.0D-01, 1.6D-03, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.174675 2 C s 14 -6.507315 1 C s
131 2.477251 5 C px 68 2.215344 3 O s
184 -2.165637 7 C s 419 -2.111473 18 H s
188 1.841884 7 C s 130 -1.709134 5 C s
6 1.588426 1 C s 213 1.455521 8 C s
Vector 299 Occ=0.000000D+00 E= 3.001573D+00
MO Center= 1.5D+00, 5.9D-01, 2.8D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 5.162433 10 C s 126 -4.294357 5 C s
273 3.250933 10 C py 127 -3.089002 5 C px
429 -2.893566 19 H s 419 2.778049 18 H s
409 2.721001 17 H s 439 -2.509502 20 H s
156 2.342028 6 C px 244 -2.315256 9 C py
Vector 300 Occ=0.000000D+00 E= 3.066095D+00
MO Center= 1.4D+00, 7.2D-01, 2.9D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.763050 6 C s 242 3.511383 9 C s
409 2.807705 17 H s 244 2.781262 9 C py
184 -2.659496 7 C s 97 2.640104 4 O s
157 -2.250136 6 C py 273 -2.253888 10 C py
271 -1.993450 10 C s 156 1.919655 6 C px
Vector 301 Occ=0.000000D+00 E= 3.087084D+00
MO Center= -2.7D-01, 6.2D-01, 7.6D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.299309 5 C s 217 5.270089 8 C s
97 4.803663 4 O s 155 -4.738634 6 C s
68 -3.947410 3 O s 184 3.616657 7 C s
188 3.247750 7 C s 160 -3.166323 6 C px
10 -3.047064 1 C s 101 -2.900275 4 O s
Vector 302 Occ=0.000000D+00 E= 3.092097D+00
MO Center= 9.9D-01, 4.3D-01, 2.6D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 4.987838 9 C s 213 -3.648214 8 C s
439 3.507200 20 H s 155 3.350236 6 C s
217 -3.077433 8 C s 244 2.849654 9 C py
409 2.601588 17 H s 429 -2.531059 19 H s
214 2.466495 8 C px 157 -2.375180 6 C py
Vector 303 Occ=0.000000D+00 E= 3.130217D+00
MO Center= -1.1D+00, 9.6D-01, -2.0D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.106716 3 O s 72 -3.420193 3 O s
10 -2.922096 1 C s 43 2.750853 2 C s
379 2.682618 14 H s 389 2.658502 15 H s
39 2.057605 2 C s 217 1.934528 8 C s
242 1.465991 9 C s 184 1.427742 7 C s
Vector 304 Occ=0.000000D+00 E= 3.138254D+00
MO Center= -1.6D-02, 7.4D-01, 6.3D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.607387 4 O s 39 -2.208839 2 C s
68 1.872736 3 O s 155 -1.723976 6 C s
131 -1.699965 5 C px 43 -1.604316 2 C s
379 1.575725 14 H s 72 -1.389335 3 O s
101 1.250583 4 O s 127 1.193967 5 C px
Vector 305 Occ=0.000000D+00 E= 3.156048D+00
MO Center= -2.7D+00, 6.1D-01, -5.3D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
389 2.539435 15 H s 155 1.771901 6 C s
213 1.673104 8 C s 39 -1.101328 2 C s
27 -1.082877 1 C dyy 242 -1.075855 9 C s
379 -1.050537 14 H s 128 -1.023967 5 C py
10 -0.996589 1 C s 272 0.973439 10 C px
Vector 306 Occ=0.000000D+00 E= 3.162946D+00
MO Center= 3.8D-01, 3.7D-01, 2.1D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.491634 5 C s 97 5.998643 4 O s
242 5.520357 9 C s 155 -5.157963 6 C s
213 -4.584037 8 C s 271 -3.806938 10 C s
184 3.741438 7 C s 127 2.600828 5 C px
68 -2.562142 3 O s 101 -2.397846 4 O s
Vector 307 Occ=0.000000D+00 E= 3.175177D+00
MO Center= 1.3D+00, 5.8D-01, 2.5D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.293310 5 C s 68 -1.646761 3 O s
43 -1.588547 2 C s 273 -1.231517 10 C py
131 -1.201186 5 C px 242 1.128238 9 C s
213 -1.098397 8 C s 101 -1.043810 4 O s
155 -1.046145 6 C s 127 0.983387 5 C px
Vector 308 Occ=0.000000D+00 E= 3.185231D+00
MO Center= -4.5D-01, 7.3D-01, 1.1D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.923372 2 C s 68 3.571654 3 O s
10 3.416852 1 C s 39 2.541260 2 C s
127 2.371435 5 C px 379 -2.197333 14 H s
358 2.138754 13 O s 217 -2.039714 8 C s
40 2.011514 2 C px 97 1.973055 4 O s
Vector 309 Occ=0.000000D+00 E= 3.218393D+00
MO Center= 5.1D-01, -1.5D+00, -1.2D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 7.349838 12 O s 358 -4.566051 13 O s
272 2.595743 10 C px 362 2.359472 13 O s
126 2.318364 5 C s 333 -2.224308 12 O s
97 -2.190482 4 O s 305 2.176766 11 C px
348 -2.104916 12 O dzz 213 -2.019016 8 C s
Vector 310 Occ=0.000000D+00 E= 3.233675D+00
MO Center= -1.9D+00, 6.4D-01, -1.8D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.807943 3 O s 126 -3.237363 5 C s
329 -2.634954 12 O s 217 -2.406485 8 C s
10 -1.974935 1 C s 399 1.956169 16 H s
213 -1.735699 8 C s 159 1.532330 6 C s
160 1.456650 6 C px 39 -1.423980 2 C s
Vector 311 Occ=0.000000D+00 E= 3.251340D+00
MO Center= -5.5D-02, 4.8D-01, 3.2D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.643803 5 C s 97 5.313788 4 O s
127 4.226198 5 C px 184 3.503166 7 C s
271 -3.445863 10 C s 155 -3.296586 6 C s
68 3.002970 3 O s 101 -2.901445 4 O s
156 -2.459977 6 C px 409 -2.421059 17 H s
Vector 312 Occ=0.000000D+00 E= 3.284089D+00
MO Center= 1.2D+00, 6.3D-01, 2.2D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.888610 4 O s 127 2.663369 5 C px
213 -2.613853 8 C s 155 -2.299230 6 C s
271 -2.168724 10 C s 43 2.062244 2 C s
40 1.744248 2 C px 10 1.705124 1 C s
39 1.442598 2 C s 101 -1.429520 4 O s
Vector 313 Occ=0.000000D+00 E= 3.287822D+00
MO Center= -2.6D-02, -7.0D-01, 9.7D-03, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 4.212992 12 O s 213 3.750800 8 C s
358 3.241621 13 O s 184 -3.092406 7 C s
242 -3.095184 9 C s 155 3.063670 6 C s
140 2.716742 5 C dxx 304 2.615586 11 C s
429 2.386711 19 H s 439 -2.363134 20 H s
Vector 314 Occ=0.000000D+00 E= 3.298846D+00
MO Center= 5.6D-01, -1.5D-02, 1.3D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.659428 6 C s 126 1.860564 5 C s
329 -1.551733 12 O s 101 -1.346076 4 O s
358 1.312563 13 O s 419 -1.308755 18 H s
14 1.217511 1 C s 286 -1.211677 10 C dxy
300 -1.215332 11 C s 242 -1.144439 9 C s
Vector 315 Occ=0.000000D+00 E= 3.315545D+00
MO Center= 1.2D+00, 5.1D-01, 1.6D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.379426 6 C s 184 -3.704109 7 C s
68 -3.232621 3 O s 358 2.488621 13 O s
43 -2.456222 2 C s 300 -2.458564 11 C s
14 2.287793 1 C s 97 -1.944243 4 O s
429 1.946405 19 H s 271 1.809622 10 C s
Vector 316 Occ=0.000000D+00 E= 3.330116D+00
MO Center= 1.0D+00, -1.1D-01, 1.8D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.748372 5 C s 273 -3.181919 10 C py
43 -2.985164 2 C s 128 -2.560951 5 C py
131 -2.473417 5 C px 217 -2.357094 8 C s
39 -2.279907 2 C s 300 -2.278331 11 C s
155 2.174015 6 C s 159 1.860982 6 C s
Vector 317 Occ=0.000000D+00 E= 3.340908D+00
MO Center= 6.3D-01, -2.0D-01, 1.2D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.241266 5 C s 217 2.947219 8 C s
213 -2.915927 8 C s 14 -2.185748 1 C s
329 2.065810 12 O s 272 1.959562 10 C px
188 1.741195 7 C s 184 -1.675798 7 C s
419 1.586679 18 H s 160 -1.495231 6 C px
Vector 318 Occ=0.000000D+00 E= 3.346464D+00
MO Center= 1.9D-01, 1.7D-01, 4.3D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.015377 5 C s 273 -3.288150 10 C py
272 2.583448 10 C px 128 -2.285852 5 C py
127 1.876346 5 C px 358 -1.732231 13 O s
188 1.592917 7 C s 300 -1.584857 11 C s
301 -1.582273 11 C px 271 -1.537185 10 C s
Vector 319 Occ=0.000000D+00 E= 3.362544D+00
MO Center= 4.8D-01, 2.9D-01, 1.1D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.485334 9 C s 271 -3.376430 10 C s
126 -2.910938 5 C s 243 -2.785881 9 C px
184 2.770427 7 C s 272 -2.759382 10 C px
217 -2.640069 8 C s 429 -2.518314 19 H s
214 2.139714 8 C px 157 -1.610465 6 C py
Vector 320 Occ=0.000000D+00 E= 3.375898D+00
MO Center= 4.1D-01, -5.7D-01, 3.9D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.743345 5 C s 213 -3.177289 8 C s
272 2.568934 10 C px 157 2.040060 6 C py
409 -1.801313 17 H s 242 -1.698958 9 C s
39 -1.680390 2 C s 329 -1.685331 12 O s
419 1.629992 18 H s 68 1.569609 3 O s
Vector 321 Occ=0.000000D+00 E= 3.406845D+00
MO Center= 1.2D+00, 3.0D-01, 2.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.474616 6 C s 242 -6.353467 9 C s
271 -5.294046 10 C s 128 -4.266421 5 C py
213 3.708612 8 C s 272 3.668013 10 C px
157 -3.132731 6 C py 358 -2.491363 13 O s
126 -2.465802 5 C s 419 -2.204690 18 H s
Vector 322 Occ=0.000000D+00 E= 3.410274D+00
MO Center= 5.5D-01, 6.2D-01, 2.0D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.213083 5 C s 155 -3.809994 6 C s
304 3.337684 11 C s 271 -3.005785 10 C s
184 2.936505 7 C s 127 2.906009 5 C px
190 2.346711 7 C py 273 -2.106962 10 C py
159 -1.992162 6 C s 188 -1.957543 7 C s
Vector 323 Occ=0.000000D+00 E= 3.427406D+00
MO Center= 6.4D-01, 3.4D-01, 1.5D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 4.351787 13 O s 329 -3.476511 12 O s
155 2.956096 6 C s 244 2.844074 9 C py
242 2.294516 9 C s 131 -2.209310 5 C px
243 -2.177926 9 C px 214 2.069365 8 C px
218 2.027650 8 C px 157 -2.000284 6 C py
Vector 324 Occ=0.000000D+00 E= 3.437812D+00
MO Center= 9.7D-01, 6.6D-01, 2.5D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 5.114262 10 C s 273 2.891651 10 C py
127 -2.223305 5 C px 126 -1.968597 5 C s
217 1.793476 8 C s 128 1.737301 5 C py
419 1.596649 18 H s 101 -1.577702 4 O s
440 -1.581905 20 H s 161 -1.567919 6 C py
Vector 325 Occ=0.000000D+00 E= 3.451640D+00
MO Center= 3.7D-01, -7.8D-02, 1.1D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.713132 7 C s 126 6.164170 5 C s
213 -6.157644 8 C s 300 4.189092 11 C s
159 -3.643148 6 C s 217 3.494456 8 C s
409 -3.497819 17 H s 358 3.438818 13 O s
140 -2.826837 5 C dxx 271 -2.668923 10 C s
Vector 326 Occ=0.000000D+00 E= 3.465826D+00
MO Center= 6.5D-01, -5.8D-02, 1.1D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -3.012128 9 C s 10 2.935192 1 C s
127 2.278044 5 C px 126 2.213180 5 C s
156 -2.179407 6 C px 213 2.130519 8 C s
271 -1.944165 10 C s 272 1.908218 10 C px
97 1.795439 4 O s 40 1.705999 2 C px
Vector 327 Occ=0.000000D+00 E= 3.468319D+00
MO Center= 9.3D-01, 2.0D-01, 1.4D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.358582 7 C s 213 -2.410790 8 C s
68 2.376969 3 O s 409 -2.273354 17 H s
217 2.250236 8 C s 300 1.919011 11 C s
160 -1.888430 6 C px 156 -1.873705 6 C px
186 -1.824426 7 C py 358 1.714544 13 O s
Vector 328 Occ=0.000000D+00 E= 3.485441D+00
MO Center= -2.3D+00, 8.5D-01, -8.6D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.950453 1 C s 126 -4.628244 5 C s
11 3.566061 1 C px 39 -3.514070 2 C s
68 3.033481 3 O s 40 2.849172 2 C px
271 2.521218 10 C s 156 2.346789 6 C px
7 1.846544 1 C px 35 -1.813951 2 C s
Vector 329 Occ=0.000000D+00 E= 3.502481D+00
MO Center= 2.5D-01, 5.8D-01, 1.3D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.206597 5 C s 242 -4.667781 9 C s
213 4.063645 8 C s 68 -3.061279 3 O s
272 2.512501 10 C px 227 -2.237101 8 C dxx
419 -2.094476 18 H s 301 -2.069374 11 C px
315 -1.955109 11 C dxy 439 -1.953167 20 H s
Vector 330 Occ=0.000000D+00 E= 3.506558D+00
MO Center= 3.5D-01, 7.1D-01, 1.6D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.470644 1 C s 155 3.356408 6 C s
39 -2.916022 2 C s 14 2.125725 1 C s
271 -1.878694 10 C s 128 -1.810637 5 C py
11 1.798954 1 C px 126 -1.733353 5 C s
156 -1.574014 6 C px 242 1.410398 9 C s
Vector 331 Occ=0.000000D+00 E= 3.538186D+00
MO Center= -6.1D-01, 4.3D-01, -1.1D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
273 3.217968 10 C py 358 2.741457 13 O s
127 -2.425904 5 C px 217 -2.171303 8 C s
300 1.966034 11 C s 131 -1.950192 5 C px
155 -1.858164 6 C s 213 1.817733 8 C s
160 1.777153 6 C px 159 1.683514 6 C s
Vector 332 Occ=0.000000D+00 E= 3.548962D+00
MO Center= 1.8D-01, 1.1D-01, 1.1D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.645214 7 C s 242 7.864661 9 C s
155 -7.414819 6 C s 213 -6.559991 8 C s
271 -4.904421 10 C s 304 4.897746 11 C s
300 4.541244 11 C s 272 -3.857239 10 C px
214 3.308675 8 C px 188 -3.249847 7 C s
Vector 333 Occ=0.000000D+00 E= 3.565086D+00
MO Center= -3.5D-01, 7.3D-01, 1.2D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 3.831079 10 C px 126 3.510592 5 C s
217 2.942322 8 C s 300 2.949948 11 C s
127 -2.861841 5 C px 155 2.294943 6 C s
101 -2.244685 4 O s 128 -2.167829 5 C py
242 -2.100271 9 C s 188 1.752028 7 C s
Vector 334 Occ=0.000000D+00 E= 3.566956D+00
MO Center= 8.7D-01, 3.5D-01, 1.9D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.149908 4 O s 300 -4.083096 11 C s
127 3.692278 5 C px 273 -3.556841 10 C py
184 -3.461344 7 C s 14 3.282125 1 C s
272 -2.571928 10 C px 10 2.432641 1 C s
101 2.320817 4 O s 186 2.232321 7 C py
Vector 335 Occ=0.000000D+00 E= 3.585985D+00
MO Center= -3.7D-01, 4.8D-01, 2.3D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.874955 4 O s 68 -2.021018 3 O s
213 1.990876 8 C s 42 -1.655140 2 C pz
217 1.661470 8 C s 39 -1.616147 2 C s
273 1.542709 10 C py 300 1.531556 11 C s
379 -1.539078 14 H s 131 1.473291 5 C px
Vector 336 Occ=0.000000D+00 E= 3.591792D+00
MO Center= 1.0D+00, 7.1D-01, 2.2D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.669425 3 O s 97 -2.526431 4 O s
155 2.410828 6 C s 184 -2.294028 7 C s
242 -1.890626 9 C s 126 1.717959 5 C s
101 -1.647078 4 O s 272 1.609043 10 C px
301 -1.539070 11 C px 42 1.428596 2 C pz
Vector 337 Occ=0.000000D+00 E= 3.598515D+00
MO Center= -1.0D+00, 4.4D-01, 4.9D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 2.320236 8 C s 379 2.140859 14 H s
126 -1.825460 5 C s 9 -1.797700 1 C pz
271 -1.736156 10 C s 14 1.548961 1 C s
43 -1.453124 2 C s 244 -1.399549 9 C py
184 -1.387792 7 C s 273 1.377670 10 C py
Vector 338 Occ=0.000000D+00 E= 3.612154D+00
MO Center= -3.6D-01, 4.1D-01, 1.0D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 4.500803 11 C s 271 -3.616286 10 C s
273 2.799191 10 C py 126 -2.299971 5 C s
43 1.663099 2 C s 170 1.620958 6 C dxy
14 -1.570275 1 C s 302 1.572118 11 C py
450 1.509297 21 H s 128 -1.473228 5 C py
Vector 339 Occ=0.000000D+00 E= 3.619654D+00
MO Center= -6.5D-01, 1.5D-01, 3.6D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.970615 5 C s 300 -3.592351 11 C s
273 -3.168354 10 C py 184 2.485406 7 C s
379 -2.191914 14 H s 43 -2.178034 2 C s
409 -2.065726 17 H s 14 1.902491 1 C s
329 1.722770 12 O s 301 -1.694251 11 C px
Vector 340 Occ=0.000000D+00 E= 3.634126D+00
MO Center= -1.7D+00, 5.3D-01, -1.6D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -4.410990 5 C s 97 4.197346 4 O s
399 3.017093 16 H s 213 2.865336 8 C s
272 -2.761187 10 C px 184 -2.299815 7 C s
358 1.891064 13 O s 8 -1.756547 1 C py
9 1.697435 1 C pz 12 -1.683519 1 C py
Vector 341 Occ=0.000000D+00 E= 3.638475D+00
MO Center= 5.1D-01, 1.2D-01, 9.7D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 5.227983 9 C s 155 -4.748723 6 C s
300 -4.600029 11 C s 272 -3.733425 10 C px
273 -3.474719 10 C py 126 3.284310 5 C s
358 2.874790 13 O s 128 2.501832 5 C py
243 -2.328844 9 C px 302 -2.289909 11 C py
Vector 342 Occ=0.000000D+00 E= 3.649575D+00
MO Center= 4.6D-01, 4.0D-01, 1.2D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.538342 4 O s 126 3.455208 5 C s
358 -2.703448 13 O s 409 -2.469509 17 H s
151 2.424170 6 C s 155 -2.298493 6 C s
329 2.272405 12 O s 14 -2.227242 1 C s
419 1.993425 18 H s 172 1.938803 6 C dyy
Vector 343 Occ=0.000000D+00 E= 3.666856D+00
MO Center= -3.5D-01, 4.7D-01, 1.3D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 5.163398 8 C s 160 -3.572519 6 C px
126 3.305042 5 C s 213 3.159525 8 C s
170 -3.069993 6 C dxy 159 -3.028795 6 C s
188 3.036369 7 C s 184 -2.997152 7 C s
190 2.371894 7 C py 140 -2.357642 5 C dxx
Vector 344 Occ=0.000000D+00 E= 3.694813D+00
MO Center= 7.4D-01, 2.1D-01, 1.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 3.959299 10 C s 68 -2.639409 3 O s
155 -2.651955 6 C s 128 2.488541 5 C py
304 -2.004280 11 C s 217 -1.827854 8 C s
159 1.806355 6 C s 302 -1.643693 11 C py
244 1.595884 9 C py 188 1.577788 7 C s
Vector 345 Occ=0.000000D+00 E= 3.723956D+00
MO Center= 7.1D-01, -1.6D-01, 1.4D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -6.526824 7 C s 155 5.983221 6 C s
213 5.348429 8 C s 242 -4.036091 9 C s
273 3.846829 10 C py 126 -3.440809 5 C s
127 -3.346205 5 C px 217 3.117688 8 C s
271 3.027597 10 C s 244 -2.816222 9 C py
Vector 346 Occ=0.000000D+00 E= 3.728368D+00
MO Center= 7.3D-01, 5.2D-01, 2.2D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 10.720879 9 C s 126 10.539441 5 C s
184 10.358927 7 C s 213 -10.372267 8 C s
271 -9.198420 10 C s 155 -9.034813 6 C s
273 -6.780017 10 C py 127 5.022465 5 C px
186 -4.535624 7 C py 214 4.512289 8 C px
Vector 347 Occ=0.000000D+00 E= 3.766509D+00
MO Center= 7.2D-01, 1.0D-01, 1.6D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.743181 9 C s 271 -5.876225 10 C s
213 -3.643942 8 C s 272 -3.240713 10 C px
39 3.141840 2 C s 329 -2.723115 12 O s
300 2.626735 11 C s 199 2.545247 7 C dxy
358 2.348688 13 O s 409 -2.293273 17 H s
Vector 348 Occ=0.000000D+00 E= 3.777487D+00
MO Center= -2.3D-01, 6.5D-01, 3.8D-03, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.983114 2 C s 188 3.386012 7 C s
155 -2.918903 6 C s 217 2.503901 8 C s
160 -2.376686 6 C px 126 2.242611 5 C s
43 2.219770 2 C s 14 -2.165840 1 C s
157 2.132692 6 C py 127 2.060259 5 C px
Vector 349 Occ=0.000000D+00 E= 3.804556D+00
MO Center= 9.3D-01, 4.1D-01, 2.7D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.356544 4 O s 217 3.119848 8 C s
429 3.072016 19 H s 227 -2.940612 8 C dxx
242 2.838542 9 C s 439 -2.619061 20 H s
213 -2.469494 8 C s 300 -2.416507 11 C s
358 2.333016 13 O s 419 -2.311677 18 H s
Vector 350 Occ=0.000000D+00 E= 3.810329D+00
MO Center= -8.4D-01, 3.8D-01, 3.6D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.760955 6 C s 213 4.310824 8 C s
126 -4.154690 5 C s 97 3.179404 4 O s
242 -3.135862 9 C s 184 -2.870246 7 C s
14 -2.795992 1 C s 286 2.552746 10 C dxy
199 -2.501230 7 C dxy 304 2.498680 11 C s
Vector 351 Occ=0.000000D+00 E= 3.823372D+00
MO Center= -1.1D+00, 3.4D-02, -3.0D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 3.228990 8 C s 271 2.837671 10 C s
329 2.715742 12 O s 300 -2.539423 11 C s
97 -2.488373 4 O s 272 2.319286 10 C px
242 -2.229284 9 C s 155 2.204299 6 C s
14 2.158578 1 C s 302 2.022455 11 C py
Vector 352 Occ=0.000000D+00 E= 3.828809D+00
MO Center= 4.8D-01, 5.7D-01, 2.2D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 6.079555 5 C px 273 -5.305232 10 C py
271 -5.270403 10 C s 213 -4.951033 8 C s
242 4.280222 9 C s 184 3.985823 7 C s
300 -3.950027 11 C s 101 3.705941 4 O s
97 2.854993 4 O s 155 -2.806759 6 C s
Vector 353 Occ=0.000000D+00 E= 3.845896D+00
MO Center= -1.3D-01, 4.7D-01, 5.6D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 12.424217 9 C s 184 12.243836 7 C s
213 -12.052025 8 C s 271 -12.035937 10 C s
155 -11.101671 6 C s 126 9.175260 5 C s
214 5.697275 8 C px 244 5.139378 9 C py
217 -4.719680 8 C s 127 4.379830 5 C px
Vector 354 Occ=0.000000D+00 E= 3.856483D+00
MO Center= 5.8D-01, 1.7D-01, 1.8D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
429 -4.887312 19 H s 227 4.451210 8 C dxx
199 -4.208984 7 C dxy 122 3.923752 5 C s
257 3.836788 9 C dxy 143 3.560382 5 C dyy
419 3.499152 18 H s 39 -3.182701 2 C s
286 3.104188 10 C dxy 439 3.024413 20 H s
Vector 355 Occ=0.000000D+00 E= 3.913280D+00
MO Center= -2.1D+00, 6.6D-01, -1.7D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.536330 5 C s 271 -5.749839 10 C s
97 -4.259030 4 O s 272 3.676362 10 C px
184 2.987277 7 C s 213 -2.912587 8 C s
155 -2.758980 6 C s 128 -2.471352 5 C py
358 -2.336881 13 O s 188 2.208135 7 C s
Vector 356 Occ=0.000000D+00 E= 3.939963D+00
MO Center= 1.7D-01, -1.9D-01, 2.3D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 14.835106 10 C s 126 -13.383602 5 C s
155 8.573803 6 C s 213 8.594475 8 C s
184 -8.146589 7 C s 242 -7.718504 9 C s
273 6.684323 10 C py 127 -6.355919 5 C px
170 -4.452300 6 C dxy 199 -4.251412 7 C dxy
Vector 357 Occ=0.000000D+00 E= 3.947752D+00
MO Center= -3.6D-01, -3.9D-01, 2.5D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.089697 5 C s 155 -7.271453 6 C s
271 -7.021888 10 C s 184 5.204309 7 C s
257 -3.946243 9 C dxy 213 -3.740754 8 C s
242 3.038677 9 C s 227 -2.980070 8 C dxx
429 2.767741 19 H s 43 -2.637608 2 C s
Vector 358 Occ=0.000000D+00 E= 3.967383D+00
MO Center= 2.4D+00, 1.1D+00, 3.3D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 3.988994 10 C s 126 -3.311113 5 C s
155 2.290507 6 C s 242 -2.122010 9 C s
184 -1.851954 7 C s 213 1.827458 8 C s
257 1.294260 9 C dxy 214 -1.050837 8 C px
199 -1.041937 7 C dxy 157 -1.036004 6 C py
Vector 359 Occ=0.000000D+00 E= 3.978696D+00
MO Center= -2.2D+00, 3.5D-01, 1.0D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.286713 5 C s 271 -3.167120 10 C s
97 -2.244249 4 O s 242 1.976823 9 C s
14 1.917288 1 C s 243 -1.583002 9 C px
184 1.496995 7 C s 155 -1.454486 6 C s
213 -1.356731 8 C s 302 1.215458 11 C py
Vector 360 Occ=0.000000D+00 E= 4.004213D+00
MO Center= 2.1D+00, 1.0D+00, 3.5D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 1.509840 9 C s 271 -1.336307 10 C s
126 1.069829 5 C s 315 0.986059 11 C dxy
272 -0.934696 10 C px 155 -0.833944 6 C s
184 0.794286 7 C s 285 0.709033 10 C dxx
301 0.701844 11 C px 362 0.702666 13 O s
Vector 361 Occ=0.000000D+00 E= 4.007699D+00
MO Center= 6.7D-02, -1.2D+00, -3.9D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.352937 9 C s 272 -4.413324 10 C px
155 -3.248678 6 C s 213 -3.235895 8 C s
271 -3.016273 10 C s 184 2.975403 7 C s
301 2.611905 11 C px 243 -2.459726 9 C px
329 -2.347217 12 O s 128 2.284859 5 C py
Vector 362 Occ=0.000000D+00 E= 4.018122D+00
MO Center= 7.4D-01, 9.9D-01, 3.4D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 1.243892 9 C s 272 -1.177059 10 C px
43 0.969692 2 C s 273 0.953708 10 C py
128 0.933717 5 C py 243 -0.933804 9 C px
450 0.815869 21 H s 126 -0.806324 5 C s
11 -0.797037 1 C px 141 0.797915 5 C dxy
Vector 363 Occ=0.000000D+00 E= 4.030385D+00
MO Center= -1.6D+00, 7.1D-01, -1.5D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.732178 5 C s 271 -3.436133 10 C s
14 -2.969659 1 C s 273 -2.215080 10 C py
184 1.975441 7 C s 155 -1.807330 6 C s
128 -1.782357 5 C py 11 1.732398 1 C px
242 1.704242 9 C s 213 -1.690377 8 C s
Vector 364 Occ=0.000000D+00 E= 4.043902D+00
MO Center= 1.7D+00, 8.7D-01, 2.9D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.093623 1 C s 43 -1.489003 2 C s
217 1.417994 8 C s 242 -1.155569 9 C s
131 1.071218 5 C px 160 -1.050546 6 C px
184 -1.031697 7 C s 213 0.974066 8 C s
155 0.888585 6 C s 159 -0.832859 6 C s
Vector 365 Occ=0.000000D+00 E= 4.052609D+00
MO Center= 3.9D-01, 1.8D-01, 1.5D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 4.426877 11 C s 273 4.396048 10 C py
126 -3.972382 5 C s 14 -3.607000 1 C s
128 3.408147 5 C py 43 3.279817 2 C s
170 -3.260916 6 C dxy 141 3.222462 5 C dxy
127 -2.554589 5 C px 285 -2.561968 10 C dxx
Vector 366 Occ=0.000000D+00 E= 4.095839D+00
MO Center= 9.2D-01, 1.5D-01, 1.6D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 9.374353 10 C s 242 -6.989063 9 C s
126 -6.892732 5 C s 213 6.399334 8 C s
227 -5.542828 8 C dxx 429 5.337169 19 H s
257 -3.529961 9 C dxy 209 -3.310558 8 C s
439 -3.325061 20 H s 259 2.903964 9 C dyy
Vector 367 Occ=0.000000D+00 E= 4.118897D+00
MO Center= -8.3D-01, 9.1D-01, 2.9D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.273815 7 C s 271 -4.910559 10 C s
419 4.140987 18 H s 14 3.735452 1 C s
213 -3.610087 8 C s 242 3.441226 9 C s
201 -3.270785 7 C dyy 97 -3.202718 4 O s
180 -3.160627 7 C s 199 -3.175329 7 C dxy
Vector 368 Occ=0.000000D+00 E= 4.124854D+00
MO Center= -2.8D+00, 6.9D-01, -1.7D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.858293 5 C s 242 -2.170435 9 C s
419 -2.150113 18 H s 272 2.129572 10 C px
450 -2.125940 21 H s 199 2.094849 7 C dxy
128 -2.002915 5 C py 273 -1.967680 10 C py
184 -1.759335 7 C s 97 1.690451 4 O s
Vector 369 Occ=0.000000D+00 E= 4.138490D+00
MO Center= -1.5D+00, 7.8D-01, -1.5D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -9.237848 10 C s 126 8.780361 5 C s
184 7.028687 7 C s 155 -6.314167 6 C s
213 -6.158665 8 C s 242 4.944646 9 C s
14 -2.931115 1 C s 127 2.811886 5 C px
188 2.807413 7 C s 419 2.688017 18 H s
Vector 370 Occ=0.000000D+00 E= 4.150163D+00
MO Center= 1.4D+00, 3.9D-01, 2.3D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.834015 7 C s 126 4.996775 5 C s
213 -4.570811 8 C s 257 -4.061647 9 C dxy
439 -3.677150 20 H s 180 -3.237614 7 C s
141 3.211708 5 C dxy 419 3.128581 18 H s
286 -3.005900 10 C dxy 271 -2.948891 10 C s
Vector 371 Occ=0.000000D+00 E= 4.155338D+00
MO Center= -2.4D+00, 4.7D-01, 1.6D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.285476 4 O s 242 -3.710624 9 C s
184 -3.164023 7 C s 419 -2.401822 18 H s
155 2.379218 6 C s 199 2.328446 7 C dxy
271 2.296842 10 C s 213 2.159480 8 C s
170 2.024614 6 C dxy 201 1.971952 7 C dyy
Vector 372 Occ=0.000000D+00 E= 4.172283D+00
MO Center= 1.7D+00, 8.0D-01, 3.3D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -5.290840 9 C s 409 -5.016802 17 H s
213 4.926034 8 C s 155 -4.465428 6 C s
439 -4.176775 20 H s 170 -3.341431 6 C dxy
259 3.275862 9 C dyy 209 -3.109152 8 C s
127 2.973687 5 C px 429 2.924619 19 H s
Vector 373 Occ=0.000000D+00 E= 4.195234D+00
MO Center= 5.8D-01, 3.1D-01, 2.8D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 9.215821 6 C s 184 -7.923688 7 C s
213 6.851771 8 C s 242 -4.412497 9 C s
300 4.109155 11 C s 288 3.577714 10 C dyy
286 3.157266 10 C dxy 214 -2.937997 8 C px
126 -2.903299 5 C s 128 -2.805168 5 C py
Vector 374 Occ=0.000000D+00 E= 4.230216D+00
MO Center= 8.9D-01, 6.5D-01, 3.2D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 10.292720 6 C s 242 -9.506868 9 C s
184 -9.016316 7 C s 213 8.616753 8 C s
126 -6.553323 5 C s 151 -4.839474 6 C s
271 4.573843 10 C s 238 4.461566 9 C s
180 4.181467 7 C s 169 -3.709898 6 C dxx
Vector 375 Occ=0.000000D+00 E= 4.260432D+00
MO Center= 7.1D-02, -2.3D-01, 2.2D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 4.642155 8 C s 184 -3.942880 7 C s
217 -3.458402 8 C s 170 -3.394573 6 C dxy
199 -3.233321 7 C dxy 68 -2.964455 3 O s
159 2.784587 6 C s 271 -2.627747 10 C s
450 2.373271 21 H s 230 -2.188438 8 C dyy
Vector 376 Occ=0.000000D+00 E= 4.269918D+00
MO Center= 1.7D+00, 9.4D-01, 3.3D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.213138 5 C s 244 2.978173 9 C py
213 -2.896023 8 C s 184 -2.480133 7 C s
257 -2.429564 9 C dxy 215 2.202372 8 C py
273 -2.157625 10 C py 156 2.033998 6 C px
155 -2.006759 6 C s 170 -1.942429 6 C dxy
Vector 377 Occ=0.000000D+00 E= 4.274555D+00
MO Center= -1.9D+00, 4.5D-02, 2.4D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 2.860790 10 C s 242 -2.430636 9 C s
39 2.019510 2 C s 409 1.953929 17 H s
10 -1.744711 1 C s 302 1.719848 11 C py
68 -1.702796 3 O s 272 1.707774 10 C px
329 1.668927 12 O s 217 -1.572158 8 C s
Vector 378 Occ=0.000000D+00 E= 4.302169D+00
MO Center= 1.3D+00, 3.6D-01, 2.7D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 4.288734 10 C s 156 3.994515 6 C px
126 -3.687408 5 C s 185 3.546735 7 C px
155 3.292193 6 C s 217 2.859093 8 C s
128 2.707331 5 C py 184 -2.689722 7 C s
122 2.631125 5 C s 329 -2.529114 12 O s
Vector 379 Occ=0.000000D+00 E= 4.339976D+00
MO Center= 1.5D+00, 6.2D-01, 3.0D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 4.870296 8 C py 126 4.251942 5 C s
185 -3.989282 7 C px 300 -3.954643 11 C s
140 3.907195 5 C dxx 243 3.920432 9 C px
159 3.652755 6 C s 288 -3.630832 10 C dyy
217 -3.473142 8 C s 304 -3.482996 11 C s
Vector 380 Occ=0.000000D+00 E= 4.404628D+00
MO Center= 7.1D-01, 8.0D-02, 3.4D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 5.828327 5 C py 156 5.059500 6 C px
215 -4.899027 8 C py 185 4.765916 7 C px
213 4.565125 8 C s 242 -4.122968 9 C s
272 -4.018284 10 C px 244 -3.961318 9 C py
273 3.831814 10 C py 243 -3.506148 9 C px
Vector 381 Occ=0.000000D+00 E= 4.411331D+00
MO Center= -3.3D-01, -5.3D-01, 3.5D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 4.569547 10 C px 128 -3.473150 5 C py
185 -3.244887 7 C px 243 3.125618 9 C px
215 3.045210 8 C py 156 -2.936001 6 C px
409 -2.444398 17 H s 180 -2.194314 7 C s
140 -2.018596 5 C dxx 419 2.014623 18 H s
Vector 382 Occ=0.000000D+00 E= 4.444866D+00
MO Center= 1.4D+00, 3.8D-01, 3.0D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.165178 5 C s 217 -5.994958 8 C s
429 -5.960634 19 H s 128 -5.930493 5 C py
272 5.547518 10 C px 227 5.404295 8 C dxx
439 4.464103 20 H s 159 4.387003 6 C s
257 3.783109 9 C dxy 243 3.415561 9 C px
Vector 383 Occ=0.000000D+00 E= 4.576848D+00
MO Center= 1.2D+00, -3.0D-01, 1.6D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
439 4.951499 20 H s 170 4.791628 6 C dxy
199 3.932924 7 C dxy 300 3.548556 11 C s
184 3.202145 7 C s 259 -2.995419 9 C dyy
419 -2.949559 18 H s 217 -2.640820 8 C s
409 2.651125 17 H s 242 -2.320983 9 C s
Vector 384 Occ=0.000000D+00 E= 4.628873D+00
MO Center= 1.4D+00, 4.9D-01, 3.0D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.821127 5 C s 271 -10.038358 10 C s
242 8.371186 9 C s 213 -7.658173 8 C s
143 -7.500964 5 C dyy 286 -7.185398 10 C dxy
155 -6.944152 6 C s 151 6.596772 6 C s
209 6.333044 8 C s 122 -6.112268 5 C s
Vector 385 Occ=0.000000D+00 E= 4.689940D+00
MO Center= -3.0D+00, 7.6D-01, -1.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.564451 1 C s 43 -4.718993 2 C s
39 2.059713 2 C s 6 1.865832 1 C s
44 1.717535 2 C px 36 1.623738 2 C px
10 -1.578588 1 C s 7 1.543826 1 C px
24 1.461317 1 C dxx 53 -1.433131 2 C dxx
Vector 386 Occ=0.000000D+00 E= 4.729785D+00
MO Center= 2.3D+00, 8.2D-01, 3.1D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -4.504432 10 C s 184 4.361658 7 C s
242 3.881059 9 C s 155 -2.906464 6 C s
286 -2.887424 10 C dxy 217 2.604659 8 C s
131 2.512881 5 C px 126 2.499979 5 C s
429 -2.426890 19 H s 300 -2.068169 11 C s
Vector 387 Occ=0.000000D+00 E= 4.788016D+00
MO Center= 1.2D+00, 7.2D-01, 3.6D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.444724 6 C s 242 -3.556998 9 C s
170 -3.216616 6 C dxy 409 -3.095547 17 H s
257 2.605487 9 C dxy 272 2.029565 10 C px
127 -1.948646 5 C px 439 1.950752 20 H s
126 1.764461 5 C s 160 -1.739248 6 C px
Vector 388 Occ=0.000000D+00 E= 4.997047D+00
MO Center= 1.4D+00, 1.6D-01, 2.4D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.219320 5 C s 101 -1.918535 4 O s
271 1.901629 10 C s 14 -1.874246 1 C s
122 -1.728356 5 C s 304 1.720971 11 C s
300 1.698834 11 C s 429 1.664270 19 H s
239 -1.650025 9 C px 277 1.645009 10 C py
Vector 389 Occ=0.000000D+00 E= 5.045760D+00
MO Center= -3.2D+00, 4.9D-01, -1.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 1.153726 5 C py 272 -0.962301 10 C px
8 -0.954983 1 C py 271 0.949433 10 C s
9 -0.862567 1 C pz 393 -0.857539 15 H py
389 -0.836956 15 H s 384 -0.751901 14 H pz
155 -0.731792 6 C s 390 0.683486 15 H s
Vector 390 Occ=0.000000D+00 E= 5.079080D+00
MO Center= -9.0D-01, -2.1D+00, 1.1D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
357 1.429789 13 O pz 353 -1.148657 13 O pz
361 -1.056132 13 O pz 217 1.009620 8 C s
126 -0.803498 5 C s 14 -0.725012 1 C s
188 0.721883 7 C s 304 -0.650464 11 C s
365 0.640406 13 O pz 273 0.594441 10 C py
Vector 391 Occ=0.000000D+00 E= 5.107646D+00
MO Center= -3.7D-01, 5.4D-01, -1.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.749654 2 C s 14 -1.565528 1 C s
286 -1.271424 10 C dxy 124 1.056050 5 C py
126 1.050384 5 C s 182 1.024153 7 C py
184 0.974202 7 C s 180 -0.915643 7 C s
228 -0.893783 8 C dxy 268 -0.888862 10 C px
Vector 392 Occ=0.000000D+00 E= 5.117603D+00
MO Center= -1.1D+00, 9.9D-01, -3.5D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -1.941904 2 C s 14 1.929968 1 C s
126 -1.482289 5 C s 188 -1.289046 7 C s
131 -1.268426 5 C px 160 1.059557 6 C px
124 0.995104 5 C py 44 0.975916 2 C px
39 0.963202 2 C s 153 0.862223 6 C py
Vector 393 Occ=0.000000D+00 E= 5.121520D+00
MO Center= 2.4D-01, -1.6D+00, -3.3D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 1.505403 8 C s 126 1.488742 5 C s
304 -1.418423 11 C s 188 1.341944 7 C s
14 1.250106 1 C s 248 -1.249614 9 C py
160 -1.197388 6 C px 328 -1.195590 12 O pz
131 1.144713 5 C px 324 0.961060 12 O pz
Vector 394 Occ=0.000000D+00 E= 5.132337D+00
MO Center= 1.8D+00, 3.6D-01, 1.9D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 1.917230 6 C px 300 1.605584 11 C s
217 -1.595780 8 C s 248 1.601243 9 C py
188 -1.572462 7 C s 151 -1.476196 6 C s
155 1.398293 6 C s 180 1.356816 7 C s
304 1.354746 11 C s 126 -1.345442 5 C s
Vector 395 Occ=0.000000D+00 E= 5.143504D+00
MO Center= -1.0D+00, 1.2D+00, -5.7D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.041957 4 O s 127 0.995012 5 C px
209 -0.911492 8 C s 156 -0.899042 6 C px
155 -0.893726 6 C s 184 0.889417 7 C s
66 0.873106 3 O py 67 0.873388 3 O pz
101 0.858760 4 O s 141 -0.830165 5 C dxy
Vector 396 Occ=0.000000D+00 E= 5.242239D+00
MO Center= 1.3D+00, 7.9D-01, 3.6D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 4.662491 8 C dxx 201 -3.984533 7 C dyy
257 3.682625 9 C dxy 429 -3.524923 19 H s
419 3.469180 18 H s 273 3.247466 10 C py
180 -2.794743 7 C s 209 2.769999 8 C s
170 -2.668565 6 C dxy 128 2.477708 5 C py
Vector 397 Occ=0.000000D+00 E= 5.256246D+00
MO Center= 6.1D-01, 6.3D-01, 3.4D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 3.983636 5 C py 272 -3.882695 10 C px
199 3.389987 7 C dxy 155 -3.165721 6 C s
227 -3.170281 8 C dxx 170 2.636427 6 C dxy
429 2.623258 19 H s 101 2.493537 4 O s
259 2.304591 9 C dyy 188 2.261626 7 C s
Vector 398 Occ=0.000000D+00 E= 5.339751D+00
MO Center= -4.0D-01, 8.3D-01, -4.4D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.419915 1 C s 217 3.085864 8 C s
43 -2.754217 2 C s 101 2.753610 4 O s
40 -2.372080 2 C px 159 -2.267000 6 C s
44 1.961491 2 C px 39 -1.932627 2 C s
141 1.818062 5 C dxy 228 1.669939 8 C dxy
Vector 399 Occ=0.000000D+00 E= 5.370701D+00
MO Center= -2.2D-01, 5.0D-01, -2.9D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 -3.412258 5 C py 14 3.386001 1 C s
43 -2.792480 2 C s 272 2.741758 10 C px
155 2.166240 6 C s 44 1.865191 2 C px
141 -1.771055 5 C dxy 157 -1.717728 6 C py
271 -1.706719 10 C s 228 -1.679475 8 C dxy
Vector 400 Occ=0.000000D+00 E= 5.431916D+00
MO Center= 8.3D-01, -1.7D+00, -1.8D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 3.615088 10 C dxy 273 -2.837660 10 C py
141 -2.685311 5 C dxy 124 -2.143340 5 C py
302 -1.883434 11 C py 358 -1.783310 13 O s
288 -1.670903 10 C dyy 127 1.553106 5 C px
301 -1.535492 11 C px 128 -1.475054 5 C py
Vector 401 Occ=0.000000D+00 E= 5.641347D+00
MO Center= -1.3D+00, 5.2D-01, 1.7D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
273 3.405704 10 C py 271 3.047213 10 C s
217 2.569518 8 C s 140 -2.493476 5 C dxx
127 -2.391098 5 C px 170 -2.374179 6 C dxy
300 2.281410 11 C s 128 2.255425 5 C py
39 2.222020 2 C s 43 -1.936044 2 C s
Vector 402 Occ=0.000000D+00 E= 5.774751D+00
MO Center= -6.5D-01, -2.0D+00, 1.3D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 3.569201 10 C s 126 -2.994087 5 C s
272 -2.355017 10 C px 285 -2.292968 10 C dxx
300 -1.902558 11 C s 362 1.846702 13 O s
329 -1.741551 12 O s 128 1.726266 5 C py
302 -1.667193 11 C py 143 1.638984 5 C dyy
Vector 403 Occ=0.000000D+00 E= 5.953695D+00
MO Center= -9.8D-01, 3.9D-01, 2.7D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.671811 6 C s 271 4.482324 10 C s
127 -4.182913 5 C px 242 -3.765490 9 C s
184 -3.069056 7 C s 126 -2.932054 5 C s
272 2.873114 10 C px 273 2.376986 10 C py
170 -2.240869 6 C dxy 213 2.061868 8 C s
Vector 404 Occ=0.000000D+00 E= 6.133509D+00
MO Center= -3.0D-01, -2.1D+00, 1.5D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 3.465198 10 C dxy 155 2.619409 6 C s
242 -2.034641 9 C s 257 1.939436 9 C dxy
143 1.877939 5 C dyy 298 -1.742736 11 C py
128 -1.649305 5 C py 126 -1.579643 5 C s
184 -1.576726 7 C s 272 1.505018 10 C px
Vector 405 Occ=0.000000D+00 E= 6.327796D+00
MO Center= -1.6D+00, 1.5D+00, -8.5D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 2.324989 2 C s 155 -2.321966 6 C s
39 -1.983966 2 C s 38 -1.955562 2 C pz
37 1.886848 2 C py 67 -1.560976 3 O pz
66 1.547972 3 O py 126 1.477155 5 C s
184 1.417801 7 C s 57 -1.395389 2 C dyz
Vector 406 Occ=0.000000D+00 E= 6.470131D+00
MO Center= 4.7D-01, -2.6D+00, -2.4D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 2.712733 9 C s 315 2.493939 11 C dxy
297 -2.187654 11 C px 285 1.925176 10 C dxx
298 1.848198 11 C py 317 -1.829579 11 C dyy
238 -1.605162 9 C s 296 -1.604167 11 C s
327 1.575453 12 O py 213 -1.487504 8 C s
Vector 407 Occ=0.000000D+00 E= 6.823498D+00
MO Center= 6.2D-01, -2.7D+00, -3.6D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 -1.283120 12 O dxz 126 1.240661 5 C s
341 -1.009427 12 O dyz 368 -0.780055 13 O dxz
272 0.720756 10 C px 273 -0.701993 10 C py
345 0.641783 12 O dxz 155 -0.551628 6 C s
347 0.513016 12 O dyz 301 -0.433782 11 C px
Vector 408 Occ=0.000000D+00 E= 6.836949D+00
MO Center= -1.5D+00, 1.6D+00, -1.0D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 -1.338196 6 C px 77 1.304031 3 O dxy
78 1.137471 3 O dxz 97 1.056245 4 O s
128 -0.949590 5 C py 184 0.796937 7 C s
83 -0.693372 3 O dxy 185 -0.661322 7 C px
143 -0.638574 5 C dyy 84 -0.609290 3 O dxz
Vector 409 Occ=0.000000D+00 E= 6.901666D+00
MO Center= -1.5D+00, 1.7D+00, -1.1D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 1.411758 5 C px 101 1.284198 4 O s
97 1.183966 4 O s 155 -1.086602 6 C s
273 -1.045746 10 C py 39 -1.004751 2 C s
80 0.916251 3 O dyz 184 0.895445 7 C s
271 -0.896785 10 C s 76 -0.834306 3 O dxx
Vector 410 Occ=0.000000D+00 E= 6.914875D+00
MO Center= -5.5D-01, -2.3D+00, 7.9D-03, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
370 1.538129 13 O dyz 217 1.259392 8 C s
272 -1.204593 10 C px 97 1.153048 4 O s
128 1.123090 5 C py 155 -1.127365 6 C s
242 0.960998 9 C s 376 -0.939011 13 O dyz
160 -0.757522 6 C px 159 -0.676085 6 C s
Vector 411 Occ=0.000000D+00 E= 6.948008D+00
MO Center= 8.8D-01, -2.7D+00, -4.6D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.529100 5 C s 301 -1.286189 11 C px
273 -1.243137 10 C py 358 -1.208744 13 O s
338 1.101817 12 O dxy 315 1.060517 11 C dxy
127 1.010413 5 C px 329 0.996182 12 O s
362 -0.946167 13 O s 271 -0.837341 10 C s
Vector 412 Occ=0.000000D+00 E= 7.018927D+00
MO Center= -1.3D+00, 6.2D-01, -4.6D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 1.784311 5 C py 155 -1.485072 6 C s
272 -1.391730 10 C px 271 1.326414 10 C s
141 -1.014198 5 C dxy 242 0.930317 9 C s
170 -0.836109 6 C dxy 107 0.811329 4 O dxz
273 0.775362 10 C py 79 0.651759 3 O dyy
Vector 413 Occ=0.000000D+00 E= 7.027137D+00
MO Center= -6.6D-01, -1.7D+00, -1.1D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 1.350756 13 O dxz 155 1.112352 6 C s
374 -0.960963 13 O dxz 170 0.827220 6 C dxy
271 -0.801293 10 C s 128 -0.758659 5 C py
43 0.653654 2 C s 286 -0.613021 10 C dxy
339 -0.610036 12 O dxz 316 -0.551650 11 C dxz
Vector 414 Occ=0.000000D+00 E= 7.071016D+00
MO Center= -1.2D+00, 4.9D-01, 6.9D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.793473 4 O s 217 1.490738 8 C s
109 1.317879 4 O dyz 155 -1.304221 6 C s
122 -1.145496 5 C s 126 1.118125 5 C s
115 -0.996829 4 O dyz 140 -0.999174 5 C dxx
160 -0.856001 6 C px 159 -0.850941 6 C s
Vector 415 Occ=0.000000D+00 E= 7.122450D+00
MO Center= -4.2D-02, -1.6D+00, -2.0D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 1.059422 11 C dxy 341 -0.881226 12 O dyz
126 0.854804 5 C s 286 0.775968 10 C dxy
347 0.707538 12 O dyz 339 0.670873 12 O dxz
170 -0.638410 6 C dxy 43 -0.607113 2 C s
128 -0.560195 5 C py 345 -0.539848 12 O dxz
Vector 416 Occ=0.000000D+00 E= 7.132125D+00
MO Center= -6.0D-01, -6.4D-01, -2.5D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 1.213929 10 C dxy 170 -1.054931 6 C dxy
257 0.864101 9 C dxy 341 0.812380 12 O dyz
143 0.760259 5 C dyy 199 -0.686840 7 C dxy
107 0.655743 4 O dxz 409 -0.634425 17 H s
347 -0.608969 12 O dyz 140 -0.583183 5 C dxx
Vector 417 Occ=0.000000D+00 E= 7.197564D+00
MO Center= -1.1D+00, 6.2D-02, 1.2D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 -1.252993 5 C dxy 286 -1.232495 10 C dxy
107 1.144820 4 O dxz 106 1.008874 4 O dxy
113 -0.986012 4 O dxz 257 -0.944337 9 C dxy
97 -0.930839 4 O s 112 -0.893150 4 O dxy
315 -0.821166 11 C dxy 155 -0.799591 6 C s
Vector 418 Occ=0.000000D+00 E= 7.281115D+00
MO Center= -4.1D-01, -2.0D+00, -1.0D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 4.615668 13 O s 329 -3.031754 12 O s
301 3.002647 11 C px 272 -2.156428 10 C px
126 -2.122125 5 C s 333 -1.560430 12 O s
68 1.534316 3 O s 302 -1.487045 11 C py
362 1.417514 13 O s 242 1.396167 9 C s
Vector 419 Occ=0.000000D+00 E= 7.295929D+00
MO Center= -1.4D+00, 1.0D+00, -7.7D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.436720 3 O s 39 2.018385 2 C s
42 1.957974 2 C pz 101 -1.926705 4 O s
41 -1.870229 2 C py 56 -1.455362 2 C dyy
58 -1.353307 2 C dzz 300 1.306576 11 C s
69 -1.238475 3 O px 71 1.197852 3 O pz
Vector 420 Occ=0.000000D+00 E= 7.330537D+00
MO Center= 1.4D-01, -1.6D+00, -4.8D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.622339 3 O s 329 2.359617 12 O s
317 -2.190534 11 C dyy 286 1.967939 10 C dxy
97 1.780708 4 O s 242 1.641013 9 C s
271 -1.401803 10 C s 155 -1.308272 6 C s
330 -1.277793 12 O px 257 1.232577 9 C dxy
Vector 421 Occ=0.000000D+00 E= 7.367435D+00
MO Center= -7.4D-01, -8.3D-02, -5.7D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.041455 3 O s 97 2.760755 4 O s
53 -1.929659 2 C dxx 10 -1.686214 1 C s
358 1.629932 13 O s 39 1.314278 2 C s
35 -1.306451 2 C s 86 -1.151628 3 O dyz
71 1.132506 3 O pz 70 -1.110756 3 O py
Vector 422 Occ=0.000000D+00 E= 7.391585D+00
MO Center= -8.9D-02, -2.0D+00, -2.2D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 4.422427 13 O s 329 3.874417 12 O s
314 -2.558209 11 C dxx 126 2.415670 5 C s
68 -2.018194 3 O s 242 2.004045 9 C s
296 -1.922268 11 C s 317 -1.775727 11 C dyy
331 1.734910 12 O py 273 -1.687947 10 C py
Vector 423 Occ=0.000000D+00 E= 7.468869D+00
MO Center= -1.0D+00, -5.5D-01, 1.6D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.070824 5 C s 14 -2.005302 1 C s
97 1.933986 4 O s 271 -1.871354 10 C s
155 -1.720262 6 C s 329 1.701038 12 O s
43 1.644043 2 C s 213 -1.569402 8 C s
304 1.523780 11 C s 314 -1.363726 11 C dxx
Vector 424 Occ=0.000000D+00 E= 7.494970D+00
MO Center= -9.4D-01, -9.2D-01, 1.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 2.118440 12 O s 217 2.016191 8 C s
300 1.813655 11 C s 159 -1.788755 6 C s
141 1.770511 5 C dxy 43 -1.741201 2 C s
14 1.603883 1 C s 126 1.595846 5 C s
314 -1.439414 11 C dxx 304 1.417430 11 C s
Vector 425 Occ=0.000000D+00 E= 7.581860D+00
MO Center= -1.0D+00, -5.8D-01, 2.6D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.960855 4 O s 155 -2.552950 6 C s
127 2.472090 5 C px 98 2.329757 4 O px
122 -1.987284 5 C s 242 1.596031 9 C s
271 -1.557510 10 C s 272 -1.431193 10 C px
140 -1.292595 5 C dxx 143 -1.255160 5 C dyy
Vector 426 Occ=0.000000D+00 E= 7.652392D+00
MO Center= -9.0D-01, -1.2D+00, 2.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
273 -2.389647 10 C py 97 2.246231 4 O s
127 2.069167 5 C px 358 2.017082 13 O s
449 -1.879102 21 H s 98 1.868616 4 O px
126 1.748007 5 C s 140 -1.717173 5 C dxx
122 -1.592379 5 C s 373 -1.436625 13 O dxy
Vector 427 Occ=0.000000D+00 E= 8.613483D+00
MO Center= 1.8D+00, 7.1D-01, 3.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 3.548228 8 C s 126 3.453183 5 C s
180 3.326964 7 C s 238 3.065945 9 C s
151 3.039809 6 C s 14 2.793263 1 C s
184 2.592922 7 C s 43 -2.476983 2 C s
267 2.475151 10 C s 242 2.093213 9 C s
Vector 428 Occ=0.000000D+00 E= 8.742756D+00
MO Center= 1.5D+00, 4.5D-01, 2.9D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 -3.755619 9 C s 151 3.699045 6 C s
267 -3.584501 10 C s 180 3.034085 7 C s
271 -2.689035 10 C s 184 2.627031 7 C s
155 2.461770 6 C s 242 -2.264839 9 C s
284 1.683518 10 C dzz 255 1.657015 9 C dzz
Vector 429 Occ=0.000000D+00 E= 8.752128D+00
MO Center= 1.2D+00, 5.1D-01, 3.1D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.104321 5 C s 122 3.653259 5 C s
209 -3.525235 8 C s 213 -3.090081 8 C s
267 2.988765 10 C s 151 2.458087 6 C s
140 -2.433159 5 C dxx 134 -2.036881 5 C dxx
139 -2.044378 5 C dzz 137 -2.007845 5 C dyy
Vector 430 Occ=0.000000D+00 E= 8.823818D+00
MO Center= -3.1D+00, 8.5D-01, -2.1D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.125689 1 C s 6 5.980242 1 C s
39 4.125595 2 C s 14 3.513627 1 C s
43 -3.330845 2 C s 18 -2.829046 1 C dxx
21 -2.827284 1 C dyy 23 -2.825597 1 C dzz
35 2.689683 2 C s 27 -2.189496 1 C dyy
Vector 431 Occ=0.000000D+00 E= 8.898290D+00
MO Center= -1.4D+00, 1.3D-01, -2.9D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.138598 2 C s 10 -4.826343 1 C s
35 4.002208 2 C s 300 -3.978150 11 C s
296 -3.138574 11 C s 50 -2.306181 2 C dyy
52 -2.308961 2 C dzz 56 -2.301666 2 C dyy
58 -2.308122 2 C dzz 47 -2.250925 2 C dxx
Vector 432 Occ=0.000000D+00 E= 8.905535D+00
MO Center= -3.9D-01, -9.8D-01, -1.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 6.794743 11 C s 39 5.507114 2 C s
296 4.568770 11 C s 10 -3.325459 1 C s
304 2.680540 11 C s 35 2.517063 2 C s
308 -2.477676 11 C dxx 311 -2.480337 11 C dyy
313 -2.469519 11 C dzz 314 -2.460916 11 C dxx
Vector 433 Occ=0.000000D+00 E= 8.977198D+00
MO Center= 1.5D+00, 6.9D-01, 3.4D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.816848 7 C s 271 5.360528 10 C s
155 -4.574319 6 C s 242 -4.181075 9 C s
188 -3.525576 7 C s 304 3.464203 11 C s
180 3.339962 7 C s 151 -2.710431 6 C s
267 2.679110 10 C s 300 -2.614354 11 C s
Vector 434 Occ=0.000000D+00 E= 8.994691D+00
MO Center= 1.6D+00, 4.9D-01, 2.9D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.124868 5 C s 213 5.626942 8 C s
155 -4.426433 6 C s 217 -4.340425 8 C s
159 3.657977 6 C s 242 -3.365835 9 C s
209 3.267960 8 C s 271 -2.664806 10 C s
122 2.526912 5 C s 140 -2.363077 5 C dxx
Vector 435 Occ=0.000000D+00 E= 9.105393D+00
MO Center= 1.5D+00, 3.7D-01, 2.8D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.135294 5 C s 271 -8.148291 10 C s
242 7.002205 9 C s 155 -6.588121 6 C s
213 -6.262544 8 C s 184 6.009466 7 C s
300 2.928803 11 C s 238 2.346433 9 C s
209 -2.154280 8 C s 217 2.092465 8 C s
Vector 436 Occ=0.000000D+00 E= 1.773417D+01
MO Center= -1.2D-01, -2.4D+00, -1.6D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
354 5.822260 13 O s 325 4.994806 12 O s
358 4.320545 13 O s 329 3.927557 12 O s
217 2.913965 8 C s 366 -2.472262 13 O dxx
369 -2.474723 13 O dyy 371 -2.484021 13 O dzz
337 -2.113281 12 O dxx 340 -2.118258 12 O dyy
Vector 437 Occ=0.000000D+00 E= 1.785574D+01
MO Center= -1.5D+00, 1.6D+00, -1.0D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 7.185244 3 O s 68 6.777886 3 O s
76 -3.143125 3 O dxx 79 -3.148067 3 O dyy
81 -3.148398 3 O dzz 217 -2.733835 8 C s
82 -2.694172 3 O dxx 85 -2.647846 3 O dyy
87 -2.644992 3 O dzz 72 -2.423551 3 O s
Vector 438 Occ=0.000000D+00 E= 1.798328D+01
MO Center= 9.6D-02, -2.3D+00, -2.0D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 6.091614 12 O s 325 5.404327 12 O s
358 -4.890179 13 O s 354 -4.359945 13 O s
126 2.880857 5 C s 337 -2.416559 12 O dxx
340 -2.424947 12 O dyy 342 -2.421424 12 O dzz
97 2.402927 4 O s 93 2.217034 4 O s
Vector 439 Occ=0.000000D+00 E= 1.801776D+01
MO Center= -1.1D+00, 6.4D-02, 3.2D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.550347 4 O s 93 6.741690 4 O s
108 -3.080256 4 O dyy 105 -3.057599 4 O dxx
110 -3.071719 4 O dzz 111 -2.885051 4 O dxx
116 -2.794739 4 O dzz 114 -2.779283 4 O dyy
127 2.374655 5 C px 68 -2.341941 3 O s
Vector 440 Occ=0.000000D+00 E= 3.482799D+01
MO Center= 1.8D+00, 6.3D-01, 3.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.068978 5 C s 242 3.275372 9 C s
14 3.236718 1 C s 209 3.228675 8 C s
184 3.163829 7 C s 151 2.861977 6 C s
238 2.711572 9 C s 180 2.692251 7 C s
43 -2.545858 2 C s 205 -2.154989 8 C s
Vector 441 Occ=0.000000D+00 E= 3.535129D+01
MO Center= -3.1D+00, 8.1D-01, -1.6D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.637652 1 C s 6 5.630700 1 C s
14 4.423832 1 C s 43 -4.206334 2 C s
2 -4.152136 1 C s 39 3.957801 2 C s
18 -2.541720 1 C dxx 21 -2.530461 1 C dyy
23 -2.528935 1 C dzz 24 -2.485167 1 C dxx
Vector 442 Occ=0.000000D+00 E= 3.582754D+01
MO Center= 1.5D+00, 8.4D-02, 2.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 7.049883 11 C s 184 -5.761008 7 C s
242 4.300736 9 C s 271 -4.255503 10 C s
180 -3.978845 7 C s 176 3.104832 7 C s
296 2.831449 11 C s 292 -2.718739 11 C s
43 2.692938 2 C s 14 -2.544319 1 C s
Vector 443 Occ=0.000000D+00 E= 3.588766D+01
MO Center= -2.0D+00, 1.0D+00, -3.1D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.619741 2 C s 10 -5.919044 1 C s
35 4.237071 2 C s 31 -4.175977 2 C s
53 -3.371582 2 C dxx 56 -3.308180 2 C dyy
58 -3.245897 2 C dzz 50 -2.566577 2 C dyy
52 -2.570309 2 C dzz 47 -2.532933 2 C dxx
Vector 444 Occ=0.000000D+00 E= 3.596678D+01
MO Center= 1.7D+00, 9.7D-01, 3.8D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.153249 6 C s 213 -5.356759 8 C s
217 4.755406 8 C s 242 4.536038 9 C s
151 3.606919 6 C s 209 -3.249108 8 C s
147 -3.133445 6 C s 160 -2.793124 6 C px
172 -2.723817 6 C dyy 205 2.675935 8 C s
Vector 445 Occ=0.000000D+00 E= 3.614783D+01
MO Center= 1.3D+00, -4.7D-01, 1.1D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.761977 8 C s 304 -5.351241 11 C s
188 4.834319 7 C s 184 -4.100301 7 C s
267 -3.981275 10 C s 271 -3.922941 10 C s
300 -3.675116 11 C s 296 -3.531526 11 C s
209 3.171253 8 C s 159 3.028231 6 C s
Vector 446 Occ=0.000000D+00 E= 3.630662D+01
MO Center= 1.2D+00, -4.9D-01, 1.2D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 5.015969 10 C s 300 -4.683163 11 C s
238 4.511791 9 C s 126 -4.146170 5 C s
151 -3.412428 6 C s 234 -2.793963 9 C s
285 -2.382967 10 C dxx 127 -2.296663 5 C px
292 2.298174 11 C s 217 2.256869 8 C s
Vector 447 Occ=0.000000D+00 E= 3.639559D+01
MO Center= 7.2D-01, 2.6D-01, 2.6D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.893973 5 C s 122 3.716067 5 C s
242 -3.269225 9 C s 267 3.182537 10 C s
118 -3.090801 5 C s 180 -3.100080 7 C s
140 -3.002609 5 C dxx 217 -2.799896 8 C s
184 -2.603112 7 C s 300 -2.579095 11 C s
Vector 448 Occ=0.000000D+00 E= 3.686535D+01
MO Center= 9.4D-01, 4.0D-01, 3.0D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.996273 5 C s 271 -5.746010 10 C s
155 -4.441355 6 C s 122 4.085669 5 C s
242 3.936483 9 C s 300 3.636358 11 C s
118 -3.063626 5 C s 151 -2.978142 6 C s
209 -2.982715 8 C s 238 2.965630 9 C s
Vector 449 Occ=0.000000D+00 E= 6.723212D+01
MO Center= 1.3D-01, -2.4D+00, -2.9D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 4.697606 12 O s 325 3.923518 12 O s
354 3.372171 13 O s 358 3.265967 13 O s
321 -3.196067 12 O s 217 2.872295 8 C s
350 -2.693468 13 O s 159 -2.092534 6 C s
320 2.000396 12 O s 343 -1.831069 12 O dxx
Vector 450 Occ=0.000000D+00 E= 6.768148D+01
MO Center= -1.5D+00, 1.5D+00, -1.1D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.227361 3 O s 64 4.980515 3 O s
60 -4.200170 3 O s 217 -2.694044 8 C s
59 2.612507 3 O s 82 -2.518512 3 O dxx
85 -2.482305 3 O dyy 87 -2.482152 3 O dzz
72 -2.457340 3 O s 76 -2.287060 3 O dxx
Vector 451 Occ=0.000000D+00 E= 6.811355D+01
MO Center= -4.8D-02, -2.6D+00, -1.4D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 -6.060536 13 O s 329 5.913810 12 O s
354 -3.814478 13 O s 325 3.327068 12 O s
350 3.287300 13 O s 321 -2.910913 12 O s
126 2.728708 5 C s 272 2.320325 10 C px
377 2.065790 13 O dzz 349 -2.033593 13 O s
Vector 452 Occ=0.000000D+00 E= 6.898134D+01
MO Center= -1.2D+00, 3.4D-01, 4.7D-01, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.802626 4 O s 93 5.084118 4 O s
89 -4.476712 4 O s 127 3.170139 5 C px
217 -3.150916 8 C s 111 -3.052369 4 O dxx
116 -2.950611 4 O dzz 114 -2.921815 4 O dyy
88 2.742736 4 O s 108 -2.496324 4 O dyy
center of mass
--------------
x = 0.03231299 y = -0.04959132 z = -0.00646394
moments of inertia (a.u.)
------------------
1824.192818918256 272.948002439601 -218.005314514150
272.948002439601 2323.579253810472 -34.690529906737
-218.005314514150 -34.690529906737 3832.639737438661
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -47.000000 -47.000000 94.000000
1 1 0 0 -0.660523 -0.288251 -0.288251 -0.084022
1 0 1 0 1.578636 0.584026 0.584026 0.410583
1 0 0 1 0.845707 -0.073047 -0.073047 0.991800
2 2 0 0 -42.584035 -630.667095 -630.667095 1218.750155
2 1 1 0 3.145834 69.588205 69.588205 -136.030576
2 1 0 1 -0.360960 -57.465540 -57.465540 114.570120
2 0 2 0 -65.532356 -468.929645 -468.929645 872.326934
2 0 1 1 1.810922 -10.798425 -10.798425 23.407772
2 0 0 2 -58.078886 -70.950071 -70.950071 83.821255
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 21
No. of electrons : 94
Alpha electrons : 47
Beta electrons : 47
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: 457
number of shells: 191
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-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.
--- ---------- --------- --------- ---------
C 0.70 49 20.0 434
O 0.60 49 18.0 434
H 0.35 45 21.0 434
Grid pruning is: on
Number of quadrature shells: 997
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=pbe0 formula=C9H8O4 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -6.547644 1.439545 -0.279313 0.000023 0.000000 -0.000015
2 C -3.834767 2.064251 -0.739381 0.000017 -0.000012 0.000008
3 O -3.016884 3.531555 -2.234235 -0.000006 0.000001 0.000011
4 O -2.319921 0.650078 0.849181 -0.000014 0.000014 -0.000008
5 C 0.297975 0.877867 0.664763 -0.000006 0.000006 -0.000040
6 C 1.420018 3.205704 1.060986 0.000003 0.000006 0.000011
7 C 4.026394 3.407081 0.981807 0.000000 0.000003 0.000006
8 C 5.499968 1.287612 0.510594 0.000002 -0.000001 -0.000005
9 C 4.353410 -1.025975 0.129427 0.000017 0.000009 -0.000000
10 C 1.732017 -1.285224 0.205147 -0.000001 -0.000011 0.000010
11 C 0.722777 -3.905811 -0.206318 0.000013 0.000000 0.000000
12 O 2.056738 -5.604520 -0.891884 0.000006 -0.000003 -0.000004
13 O -1.732142 -4.306576 0.257307 -0.000013 -0.000001 -0.000006
14 H -6.988764 1.584779 1.727352 -0.000011 0.000002 -0.000002
15 H -6.916763 -0.505541 -0.860684 -0.000007 -0.000000 0.000004
16 H -7.728927 2.713950 -1.369879 -0.000001 0.000001 0.000002
17 H 0.250256 4.842796 1.409489 -0.000001 -0.000006 0.000011
18 H 4.903866 5.229603 1.288797 -0.000003 -0.000003 0.000003
19 H 7.538140 1.442025 0.447126 -0.000003 -0.000001 0.000004
20 H 5.446527 -2.713815 -0.239639 -0.000009 -0.000006 0.000004
21 H -2.511576 -2.737812 0.780004 -0.000007 0.000002 0.000007
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.07 | 105.91 |
----------------------------------------
| WALL | 0.07 | 106.09 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 14 -648.17880948 -2.1D-08 0.00002 0.00000 0.00038 0.00167 9013.6
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 1.49314 -0.00000
2 Stretch 1 14 1.08995 0.00000
3 Stretch 1 15 1.09190 0.00000
4 Stretch 1 16 1.08564 -0.00000
5 Stretch 2 3 1.18994 -0.00001
6 Stretch 2 4 1.38177 -0.00002
7 Stretch 4 5 1.39399 0.00000
8 Stretch 5 6 1.38345 0.00000
9 Stretch 5 10 1.39473 0.00000
10 Stretch 6 7 1.38398 0.00000
11 Stretch 6 17 1.08059 -0.00000
12 Stretch 7 8 1.38858 0.00001
13 Stretch 7 18 1.08265 -0.00000
14 Stretch 8 9 1.38120 -0.00000
15 Stretch 8 19 1.08217 -0.00000
16 Stretch 9 10 1.39452 0.00001
17 Stretch 9 20 1.08189 -0.00000
18 Stretch 10 11 1.50191 0.00000
19 Stretch 11 12 1.19915 0.00001
20 Stretch 11 13 1.33895 0.00002
21 Stretch 13 21 0.96736 0.00001
22 Bend 1 2 3 127.05335 -0.00000
23 Bend 1 2 4 109.79642 0.00001
24 Bend 2 1 14 110.43546 0.00001
25 Bend 2 1 15 109.55784 0.00001
26 Bend 2 1 16 109.23240 -0.00000
27 Bend 2 4 5 119.15130 -0.00000
28 Bend 3 2 4 123.14909 -0.00000
29 Bend 4 5 6 119.53190 -0.00000
30 Bend 4 5 10 118.81317 0.00000
31 Bend 5 6 7 119.45155 0.00000
32 Bend 5 6 17 119.59391 -0.00000
33 Bend 5 10 9 117.74260 -0.00000
34 Bend 5 10 11 126.12755 0.00000
35 Bend 6 5 10 121.57895 -0.00000
36 Bend 6 7 8 120.19103 0.00000
37 Bend 6 7 18 119.43701 -0.00000
38 Bend 7 6 17 120.95183 0.00000
39 Bend 7 8 9 119.70247 0.00000
40 Bend 7 8 19 120.28332 -0.00000
41 Bend 8 7 18 120.37195 0.00000
42 Bend 8 9 10 121.33033 -0.00000
43 Bend 8 9 20 121.55185 0.00001
44 Bend 9 8 19 120.01395 -0.00000
45 Bend 9 10 11 116.12867 0.00000
46 Bend 10 9 20 117.11782 -0.00001
47 Bend 10 11 12 121.78194 -0.00000
48 Bend 10 11 13 117.68993 -0.00000
49 Bend 11 13 21 109.27779 0.00001
50 Bend 12 11 13 120.52018 0.00000
51 Bend 14 1 15 107.61721 -0.00000
52 Bend 14 1 16 110.53463 -0.00000
53 Bend 15 1 16 109.43837 -0.00000
54 Torsion 1 2 4 5 177.71338 -0.00000
55 Torsion 2 4 5 6 59.89470 0.00000
56 Torsion 2 4 5 10 -123.22428 -0.00000
57 Torsion 3 2 1 14 -128.85420 0.00000
58 Torsion 3 2 1 15 112.77817 0.00000
59 Torsion 3 2 1 16 -7.08845 0.00000
60 Torsion 3 2 4 5 -1.92197 -0.00000
61 Torsion 4 2 1 14 51.52834 0.00000
62 Torsion 4 2 1 15 -66.83928 0.00000
63 Torsion 4 2 1 16 173.29409 -0.00000
64 Torsion 4 5 6 7 177.30637 -0.00000
65 Torsion 4 5 6 17 -3.28609 0.00000
66 Torsion 4 5 10 9 -177.48237 0.00000
67 Torsion 4 5 10 11 2.10638 0.00000
68 Torsion 5 6 7 8 -0.05847 -0.00000
69 Torsion 5 6 7 18 179.89690 -0.00000
70 Torsion 5 10 9 8 0.38126 0.00000
71 Torsion 5 10 9 20 -179.63971 -0.00000
72 Torsion 5 10 11 12 170.78771 -0.00000
73 Torsion 5 10 11 13 -10.23320 -0.00000
74 Torsion 6 5 10 9 -0.66792 -0.00000
75 Torsion 6 5 10 11 178.92084 -0.00000
76 Torsion 6 7 8 9 -0.21972 -0.00000
77 Torsion 6 7 8 19 179.96924 0.00000
78 Torsion 7 6 5 10 0.51433 0.00000
79 Torsion 7 8 9 10 0.05233 0.00000
80 Torsion 7 8 9 20 -179.92577 0.00000
81 Torsion 8 7 6 17 -179.45775 -0.00000
82 Torsion 8 9 10 11 -179.24877 0.00000
83 Torsion 9 8 7 18 179.82534 -0.00000
84 Torsion 9 10 11 12 -9.61768 -0.00000
85 Torsion 9 10 11 13 169.36141 -0.00000
86 Torsion 10 5 6 17 179.92186 0.00001
87 Torsion 10 9 8 19 179.86389 -0.00000
88 Torsion 10 11 13 21 1.26858 -0.00000
89 Torsion 11 10 9 20 0.73026 0.00000
90 Torsion 12 11 13 21 -179.73883 -0.00000
91 Torsion 17 6 7 18 0.49761 -0.00000
92 Torsion 18 7 8 19 0.01429 0.00000
93 Torsion 19 8 9 20 -0.11421 0.00000
----------------------
Optimization converged
----------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 14 -648.17880948 -2.1D-08 0.00002 0.00000 0.00038 0.00167 9013.6
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 1.49314 -0.00000
2 Stretch 1 14 1.08995 0.00000
3 Stretch 1 15 1.09190 0.00000
4 Stretch 1 16 1.08564 -0.00000
5 Stretch 2 3 1.18994 -0.00001
6 Stretch 2 4 1.38177 -0.00002
7 Stretch 4 5 1.39399 0.00000
8 Stretch 5 6 1.38345 0.00000
9 Stretch 5 10 1.39473 0.00000
10 Stretch 6 7 1.38398 0.00000
11 Stretch 6 17 1.08059 -0.00000
12 Stretch 7 8 1.38858 0.00001
13 Stretch 7 18 1.08265 -0.00000
14 Stretch 8 9 1.38120 -0.00000
15 Stretch 8 19 1.08217 -0.00000
16 Stretch 9 10 1.39452 0.00001
17 Stretch 9 20 1.08189 -0.00000
18 Stretch 10 11 1.50191 0.00000
19 Stretch 11 12 1.19915 0.00001
20 Stretch 11 13 1.33895 0.00002
21 Stretch 13 21 0.96736 0.00001
22 Bend 1 2 3 127.05335 -0.00000
23 Bend 1 2 4 109.79642 0.00001
24 Bend 2 1 14 110.43546 0.00001
25 Bend 2 1 15 109.55784 0.00001
26 Bend 2 1 16 109.23240 -0.00000
27 Bend 2 4 5 119.15130 -0.00000
28 Bend 3 2 4 123.14909 -0.00000
29 Bend 4 5 6 119.53190 -0.00000
30 Bend 4 5 10 118.81317 0.00000
31 Bend 5 6 7 119.45155 0.00000
32 Bend 5 6 17 119.59391 -0.00000
33 Bend 5 10 9 117.74260 -0.00000
34 Bend 5 10 11 126.12755 0.00000
35 Bend 6 5 10 121.57895 -0.00000
36 Bend 6 7 8 120.19103 0.00000
37 Bend 6 7 18 119.43701 -0.00000
38 Bend 7 6 17 120.95183 0.00000
39 Bend 7 8 9 119.70247 0.00000
40 Bend 7 8 19 120.28332 -0.00000
41 Bend 8 7 18 120.37195 0.00000
42 Bend 8 9 10 121.33033 -0.00000
43 Bend 8 9 20 121.55185 0.00001
44 Bend 9 8 19 120.01395 -0.00000
45 Bend 9 10 11 116.12867 0.00000
46 Bend 10 9 20 117.11782 -0.00001
47 Bend 10 11 12 121.78194 -0.00000
48 Bend 10 11 13 117.68993 -0.00000
49 Bend 11 13 21 109.27779 0.00001
50 Bend 12 11 13 120.52018 0.00000
51 Bend 14 1 15 107.61721 -0.00000
52 Bend 14 1 16 110.53463 -0.00000
53 Bend 15 1 16 109.43837 -0.00000
54 Torsion 1 2 4 5 177.71338 -0.00000
55 Torsion 2 4 5 6 59.89470 0.00000
56 Torsion 2 4 5 10 -123.22428 -0.00000
57 Torsion 3 2 1 14 -128.85420 0.00000
58 Torsion 3 2 1 15 112.77817 0.00000
59 Torsion 3 2 1 16 -7.08845 0.00000
60 Torsion 3 2 4 5 -1.92197 -0.00000
61 Torsion 4 2 1 14 51.52834 0.00000
62 Torsion 4 2 1 15 -66.83928 0.00000
63 Torsion 4 2 1 16 173.29409 -0.00000
64 Torsion 4 5 6 7 177.30637 -0.00000
65 Torsion 4 5 6 17 -3.28609 0.00000
66 Torsion 4 5 10 9 -177.48237 0.00000
67 Torsion 4 5 10 11 2.10638 0.00000
68 Torsion 5 6 7 8 -0.05847 -0.00000
69 Torsion 5 6 7 18 179.89690 -0.00000
70 Torsion 5 10 9 8 0.38126 0.00000
71 Torsion 5 10 9 20 -179.63971 -0.00000
72 Torsion 5 10 11 12 170.78771 -0.00000
73 Torsion 5 10 11 13 -10.23320 -0.00000
74 Torsion 6 5 10 9 -0.66792 -0.00000
75 Torsion 6 5 10 11 178.92084 -0.00000
76 Torsion 6 7 8 9 -0.21972 -0.00000
77 Torsion 6 7 8 19 179.96924 0.00000
78 Torsion 7 6 5 10 0.51433 0.00000
79 Torsion 7 8 9 10 0.05233 0.00000
80 Torsion 7 8 9 20 -179.92577 0.00000
81 Torsion 8 7 6 17 -179.45775 -0.00000
82 Torsion 8 9 10 11 -179.24877 0.00000
83 Torsion 9 8 7 18 179.82534 -0.00000
84 Torsion 9 10 11 12 -9.61768 -0.00000
85 Torsion 9 10 11 13 169.36141 -0.00000
86 Torsion 10 5 6 17 179.92186 0.00001
87 Torsion 10 9 8 19 179.86389 -0.00000
88 Torsion 10 11 13 21 1.26858 -0.00000
89 Torsion 11 10 9 20 0.73026 0.00000
90 Torsion 12 11 13 21 -179.73883 -0.00000
91 Torsion 17 6 7 18 0.49761 -0.00000
92 Torsion 18 7 8 19 0.01429 0.00000
93 Torsion 19 8 9 20 -0.11421 0.00000
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -3.46486405 0.76177454 -0.14780583
2 C 6.0000 -2.02927131 1.09235450 -0.39126350
3 O 8.0000 -1.59646658 1.86881838 -1.18230627
4 O 8.0000 -1.22764951 0.34400659 0.44936715
5 C 6.0000 0.15768158 0.46454746 0.35177761
6 C 6.0000 0.75144137 1.69638574 0.56144948
7 C 6.0000 2.13067629 1.80294985 0.51955010
8 C 6.0000 2.91045817 0.68137484 0.27019487
9 C 6.0000 2.30372575 -0.54292239 0.06848961
10 C 6.0000 0.91654390 -0.68011130 0.10855920
11 C 6.0000 0.38247709 -2.06686617 -0.10917876
12 O 8.0000 1.08837902 -2.96578461 -0.47196458
13 O 8.0000 -0.91661037 -2.27894215 0.13616121
14 H 1.0000 -3.69829481 0.83862916 0.91407531
15 H 1.0000 -3.66019387 -0.26752056 -0.45545441
16 H 1.0000 -4.08997228 1.43616061 -0.72490887
17 H 1.0000 0.13242979 2.56269770 0.74586933
18 H 1.0000 2.59501428 2.76738678 0.68200205
19 H 1.0000 3.98901211 0.76308680 0.23660900
20 H 1.0000 2.88217810 -1.43608903 -0.12681152
21 H 1.0000 -1.32906896 -1.44878807 0.41276028
Atomic Mass
-----------
C 12.000000
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 779.8376423811
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0840217033 0.4105833876 0.9918001632
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 1.49314 -0.00735
2 Stretch 1 14 1.08995 0.00103
3 Stretch 1 15 1.09190 0.00111
4 Stretch 1 16 1.08564 0.00089
5 Stretch 2 3 1.18994 -0.00275
6 Stretch 2 4 1.38177 -0.01115
7 Stretch 4 5 1.39399 -0.01079
8 Stretch 5 6 1.38345 -0.00301
9 Stretch 5 10 1.39473 -0.00409
10 Stretch 6 7 1.38398 -0.00318
11 Stretch 6 17 1.08059 0.00168
12 Stretch 7 8 1.38858 -0.00316
13 Stretch 7 18 1.08265 0.00163
14 Stretch 8 9 1.38120 -0.00314
15 Stretch 8 19 1.08217 0.00156
16 Stretch 9 10 1.39452 -0.00458
17 Stretch 9 20 1.08189 0.00219
18 Stretch 10 11 1.50191 -0.00565
19 Stretch 11 12 1.19915 -0.00305
20 Stretch 11 13 1.33895 -0.01024
21 Stretch 13 21 0.96736 -0.00167
22 Bend 1 2 3 127.05335 -0.00310
23 Bend 1 2 4 109.79642 -0.02814
24 Bend 2 1 14 110.43546 -0.03766
25 Bend 2 1 15 109.55784 -0.10496
26 Bend 2 1 16 109.23240 0.03528
27 Bend 2 4 5 119.15130 -0.35702
28 Bend 3 2 4 123.14909 0.03099
29 Bend 4 5 6 119.53190 0.20427
30 Bend 4 5 10 118.81317 -0.14440
31 Bend 5 6 7 119.45155 -0.05768
32 Bend 5 6 17 119.59391 -0.02788
33 Bend 5 10 9 117.74260 0.13791
34 Bend 5 10 11 126.12755 0.00260
35 Bend 6 5 10 121.57895 -0.05816
36 Bend 6 7 8 120.19103 0.07672
37 Bend 6 7 18 119.43701 -0.06059
38 Bend 7 6 17 120.95183 0.08543
39 Bend 7 8 9 119.70247 -0.06612
40 Bend 7 8 19 120.28332 0.01980
41 Bend 8 7 18 120.37195 -0.01610
42 Bend 8 9 10 121.33033 -0.03207
43 Bend 8 9 20 121.55185 0.28389
44 Bend 9 8 19 120.01395 0.04636
45 Bend 9 10 11 116.12867 -0.14060
46 Bend 10 9 20 117.11782 -0.25181
47 Bend 10 11 12 121.78194 -0.19590
48 Bend 10 11 13 117.68993 -0.12248
49 Bend 11 13 21 109.27779 -0.46085
50 Bend 12 11 13 120.52018 0.32079
51 Bend 14 1 15 107.61721 -0.05263
52 Bend 14 1 16 110.53463 0.10654
53 Bend 15 1 16 109.43837 0.05139
54 Torsion 1 2 4 5 177.71338 -0.66177
55 Torsion 2 4 5 6 59.89470 -1.45427
56 Torsion 2 4 5 10 -123.22428 -1.42129
57 Torsion 3 2 1 14 -128.85420 -0.20173
58 Torsion 3 2 1 15 112.77817 -0.04945
59 Torsion 3 2 1 16 -7.08845 -0.07018
60 Torsion 3 2 4 5 -1.92197 -0.62098
61 Torsion 4 2 1 14 51.52834 -0.15907
62 Torsion 4 2 1 15 -66.83928 -0.00679
63 Torsion 4 2 1 16 173.29409 -0.02752
64 Torsion 4 5 6 7 177.30637 0.00070
65 Torsion 4 5 6 17 -3.28609 -0.01372
66 Torsion 4 5 10 9 -177.48237 0.02473
67 Torsion 4 5 10 11 2.10638 0.00816
68 Torsion 5 6 7 8 -0.05847 -0.00928
69 Torsion 5 6 7 18 179.89690 0.01647
70 Torsion 5 10 9 8 0.38126 -0.06668
71 Torsion 5 10 9 20 -179.63971 -0.04931
72 Torsion 5 10 11 12 170.78771 1.16297
73 Torsion 5 10 11 13 -10.23320 1.31143
74 Torsion 6 5 10 9 -0.66792 0.06693
75 Torsion 6 5 10 11 178.92084 0.05035
76 Torsion 6 7 8 9 -0.21972 0.00939
77 Torsion 6 7 8 19 179.96924 -0.00533
78 Torsion 7 6 5 10 0.51433 -0.03075
79 Torsion 7 8 9 10 0.05233 0.03017
80 Torsion 7 8 9 20 -179.92577 0.01223
81 Torsion 8 7 6 17 -179.45775 0.00603
82 Torsion 8 9 10 11 -179.24877 -0.05221
83 Torsion 9 8 7 18 179.82534 -0.01657
84 Torsion 9 10 11 12 -9.61768 1.14759
85 Torsion 9 10 11 13 169.36141 1.29605
86 Torsion 10 5 6 17 179.92186 -0.04517
87 Torsion 10 9 8 19 179.86389 0.04479
88 Torsion 10 11 13 21 1.26858 -0.40065
89 Torsion 11 10 9 20 0.73026 -0.03483
90 Torsion 12 11 13 21 -179.73883 -0.26038
91 Torsion 17 6 7 18 0.49761 0.03177
92 Torsion 18 7 8 19 0.01429 -0.03129
93 Torsion 19 8 9 20 -0.11421 0.02685
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 C | 1 C | 2.82163 | 1.49314
3 O | 2 C | 2.24867 | 1.18994
4 O | 2 C | 2.61116 | 1.38177
5 C | 4 O | 2.63425 | 1.39399
6 C | 5 C | 2.61434 | 1.38345
7 C | 6 C | 2.61534 | 1.38398
8 C | 7 C | 2.62405 | 1.38858
9 C | 8 C | 2.61009 | 1.38120
10 C | 5 C | 2.63566 | 1.39473
10 C | 9 C | 2.63527 | 1.39452
11 C | 10 C | 2.83819 | 1.50191
12 O | 11 C | 2.26607 | 1.19915
13 O | 11 C | 2.53025 | 1.33895
14 H | 1 C | 2.05970 | 1.08995
15 H | 1 C | 2.06340 | 1.09190
16 H | 1 C | 2.05155 | 1.08564
17 H | 6 C | 2.04203 | 1.08059
18 H | 7 C | 2.04592 | 1.08265
19 H | 8 C | 2.04500 | 1.08217
20 H | 9 C | 2.04448 | 1.08189
21 H | 13 O | 1.82804 | 0.96736
------------------------------------------------------------------------------
number of included internuclear distances: 21
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 C | 1 C | 14 H | 110.44
2 C | 1 C | 15 H | 109.56
2 C | 1 C | 16 H | 109.23
14 H | 1 C | 15 H | 107.62
14 H | 1 C | 16 H | 110.53
15 H | 1 C | 16 H | 109.44
1 C | 2 C | 3 O | 127.05
1 C | 2 C | 4 O | 109.80
3 O | 2 C | 4 O | 123.15
2 C | 4 O | 5 C | 119.15
4 O | 5 C | 6 C | 119.53
4 O | 5 C | 10 C | 118.81
6 C | 5 C | 10 C | 121.58
5 C | 6 C | 7 C | 119.45
5 C | 6 C | 17 H | 119.59
7 C | 6 C | 17 H | 120.95
6 C | 7 C | 8 C | 120.19
6 C | 7 C | 18 H | 119.44
8 C | 7 C | 18 H | 120.37
7 C | 8 C | 9 C | 119.70
7 C | 8 C | 19 H | 120.28
9 C | 8 C | 19 H | 120.01
8 C | 9 C | 10 C | 121.33
8 C | 9 C | 20 H | 121.55
10 C | 9 C | 20 H | 117.12
5 C | 10 C | 9 C | 117.74
5 C | 10 C | 11 C | 126.13
9 C | 10 C | 11 C | 116.13
10 C | 11 C | 12 O | 121.78
10 C | 11 C | 13 O | 117.69
12 O | 11 C | 13 O | 120.52
11 C | 13 O | 21 H | 109.28
------------------------------------------------------------------------------
number of included internuclear angles: 32
==============================================================================
Task times cpu: 8991.1s wall: 9013.5s
NWChem Input Module
-------------------
NWChem Nuclear Hessian and Frequency Analysis
---------------------------------------------
NWChem Finite-difference Hessian
--------------------------------
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C9H8O4 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 : 21
No. of electrons : 94
Alpha electrons : 47
Beta electrons : 47
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: 457
number of shells: 191
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-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.
--- ---------- --------- --------- ---------
C 0.70 49 20.0 434
O 0.60 49 18.0 434
H 0.35 45 21.0 434
Grid pruning is: on
Number of quadrature shells: 997
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 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.62462E-07
Largest S eigenvalue : 7.78642E-06
!! The overlap matrix has 5 vectors deemed linearly dependent with
eigenvalues:
4.62D-07 1.32D-06 3.50D-06 5.64D-06 7.79D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe0 formula=C9H8O4 charge=0 mult=1
Time after variat. SCF: 9020.7
Time prior to 1st pass: 9020.7
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.08 62083302
Stack Space remaining (MW): 62.26 62256188
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -648.1788095026 -1.43D+03 2.13D-07 7.83D-09 9079.2
d= 0,ls=0.0,diis 2 -648.1788095016 1.01D-09 1.39D-07 1.89D-08 9137.4
Total DFT energy = -648.178809501589
One electron energy = -2430.533372181582
Coulomb energy = 1088.056741896654
Exchange-Corr. energy = -85.539821597803
Nuclear repulsion energy = 779.837642381142
Numeric. integr. density = 93.999994341870
Total iterative time = 116.7s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.930201D+01
MO Center= -1.2D+00, 3.4D-01, 4.5D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.552835 4 O s 89 0.464187 4 O s
97 0.040651 4 O s
Vector 2 Occ=2.000000D+00 E=-1.925373D+01
MO Center= -9.2D-01, -2.3D+00, 1.4D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
349 0.552776 13 O s 350 0.464450 13 O s
358 0.031796 13 O s
Vector 3 Occ=2.000000D+00 E=-1.923253D+01
MO Center= -1.6D+00, 1.9D+00, -1.2D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.552749 3 O s 60 0.464518 3 O s
68 0.034362 3 O s
Vector 4 Occ=2.000000D+00 E=-1.919325D+01
MO Center= 1.1D+00, -3.0D+00, -4.7D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
320 0.552751 12 O s 321 0.464528 12 O s
329 0.034703 12 O s
Vector 5 Occ=2.000000D+00 E=-1.039242D+01
MO Center= -2.0D+00, 1.1D+00, -3.9D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565175 2 C s 31 0.455138 2 C s
39 0.078416 2 C s
Vector 6 Occ=2.000000D+00 E=-1.036346D+01
MO Center= 3.8D-01, -2.1D+00, -1.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
291 0.565209 11 C s 292 0.455025 11 C s
300 0.054864 11 C s 296 0.026044 11 C s
Vector 7 Occ=2.000000D+00 E=-1.032518D+01
MO Center= 1.6D-01, 4.6D-01, 3.5D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.565221 5 C s 118 0.454650 5 C s
126 0.047049 5 C s 122 0.029991 5 C s
Vector 8 Occ=2.000000D+00 E=-1.026776D+01
MO Center= 9.2D-01, -6.8D-01, 1.1D-01, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 0.565026 10 C s 263 0.454574 10 C s
271 0.036919 10 C s 267 0.032195 10 C s
Vector 9 Occ=2.000000D+00 E=-1.026013D+01
MO Center= -3.5D+00, 7.6D-01, -1.5D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565091 1 C s 2 0.455008 1 C s
10 0.055572 1 C s 14 0.031659 1 C s
6 0.027886 1 C s 43 -0.027499 2 C s
Vector 10 Occ=2.000000D+00 E=-1.025743D+01
MO Center= 2.1D+00, 1.8D+00, 5.2D-01, r^2= 8.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.556416 7 C s 176 0.447896 7 C s
146 0.096178 6 C s 147 0.077453 6 C s
184 0.041150 7 C s 180 0.031061 7 C s
Vector 11 Occ=2.000000D+00 E=-1.025547D+01
MO Center= 7.9D-01, 1.7D+00, 5.6D-01, r^2= 8.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.556834 6 C s 147 0.448103 6 C s
175 -0.096158 7 C s 176 -0.077356 7 C s
151 0.034010 6 C s 155 0.033449 6 C s
Vector 12 Occ=2.000000D+00 E=-1.025214D+01
MO Center= 2.3D+00, -5.3D-01, 7.1D-02, r^2= 5.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 0.561485 9 C s 234 0.451871 9 C s
204 0.062629 8 C s 205 0.050477 8 C s
238 0.033221 9 C s 242 0.031452 9 C s
Vector 13 Occ=2.000000D+00 E=-1.024910D+01
MO Center= 2.9D+00, 6.7D-01, 2.7D-01, r^2= 5.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 0.561181 8 C s 205 0.451687 8 C s
233 -0.062847 9 C s 234 -0.050509 9 C s
213 0.039437 8 C s 209 0.032712 8 C s
Vector 14 Occ=2.000000D+00 E=-1.183017D+00
MO Center= -1.3D+00, 7.2D-01, -3.6D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.418306 4 O s 97 0.255204 4 O s
64 0.230436 3 O s 35 0.197022 2 C s
68 0.147553 3 O s 89 -0.140017 4 O s
122 0.093123 5 C s 88 -0.090679 4 O s
31 -0.086183 2 C s 39 0.085176 2 C s
Vector 15 Occ=2.000000D+00 E=-1.141388D+00
MO Center= -2.7D-01, -2.1D+00, -5.1D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
354 0.407357 13 O s 325 0.242299 12 O s
358 0.241871 13 O s 296 0.221895 11 C s
350 -0.136638 13 O s 329 0.128306 12 O s
292 -0.095568 11 C s 349 -0.088592 13 O s
321 -0.082326 12 O s 64 -0.081344 3 O s
Vector 16 Occ=2.000000D+00 E=-1.098033D+00
MO Center= -1.5D+00, 1.2D+00, -5.5D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.415990 3 O s 93 -0.298179 4 O s
68 0.248452 3 O s 97 -0.197536 4 O s
60 -0.142039 3 O s 35 0.125856 2 C s
89 0.099510 4 O s 38 -0.092403 2 C pz
59 -0.092241 3 O s 37 0.088495 2 C py
Vector 17 Occ=2.000000D+00 E=-1.055845D+00
MO Center= 3.2D-01, -2.5D+00, -1.9D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 0.408916 12 O s 354 -0.315372 13 O s
329 0.281882 12 O s 358 -0.193910 13 O s
321 -0.140408 12 O s 297 0.112501 11 C px
350 0.105544 13 O s 296 0.098410 11 C s
320 -0.091093 12 O s 293 0.089794 11 C px
Vector 18 Occ=2.000000D+00 E=-9.176307D-01
MO Center= 1.3D+00, 4.9D-01, 2.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.215003 10 C s 122 0.213571 5 C s
238 0.200323 9 C s 151 0.196659 6 C s
180 0.197339 7 C s 209 0.182850 8 C s
93 -0.080377 4 O s 263 -0.080427 10 C s
271 0.078332 10 C s 118 -0.077518 5 C s
Vector 19 Occ=2.000000D+00 E=-8.321183D-01
MO Center= -9.6D-01, 7.0D-01, 7.7D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.271142 1 C s 35 0.201301 2 C s
209 0.180844 8 C s 122 -0.167164 5 C s
180 0.149357 7 C s 94 -0.126365 4 O px
68 -0.106985 3 O s 64 -0.104295 3 O s
238 0.104620 9 C s 2 -0.098568 1 C s
Vector 20 Occ=2.000000D+00 E=-8.127712D-01
MO Center= 1.1D+00, 3.5D-01, 2.6D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.278484 10 C s 151 -0.246124 6 C s
180 -0.223611 7 C s 238 0.200420 9 C s
263 -0.102146 10 C s 124 -0.089028 5 C py
147 0.088777 6 C s 6 0.087003 1 C s
296 0.085672 11 C s 176 0.084758 7 C s
Vector 21 Occ=2.000000D+00 E=-7.857415D-01
MO Center= -2.8D-01, 6.7D-01, 1.1D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.267936 1 C s 209 -0.233350 8 C s
122 0.191384 5 C s 151 0.173231 6 C s
238 -0.157584 9 C s 93 -0.111488 4 O s
2 -0.099311 1 C s 36 -0.090885 2 C px
205 0.085577 8 C s 10 0.080357 1 C s
Vector 22 Occ=2.000000D+00 E=-6.975885D-01
MO Center= -3.7D-01, 3.7D-01, 1.7D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.188363 4 O px 209 0.184450 8 C s
6 0.157828 1 C s 98 0.146023 4 O px
35 -0.143102 2 C s 90 0.125556 4 O px
296 -0.125189 11 C s 151 -0.123585 6 C s
267 -0.118578 10 C s 122 0.115917 5 C s
Vector 23 Occ=2.000000D+00 E=-6.807386D-01
MO Center= 1.2D+00, 2.4D-01, 2.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.241281 7 C s 238 -0.218622 9 C s
296 0.185721 11 C s 151 -0.152429 6 C s
124 -0.118337 5 C py 211 0.113306 8 C py
267 0.109738 10 C s 354 -0.105128 13 O s
268 -0.097080 10 C px 419 0.089108 18 H s
Vector 24 Occ=2.000000D+00 E=-6.449981D-01
MO Center= -3.3D-01, -1.5D+00, 1.5D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
355 0.247068 13 O px 296 0.207521 11 C s
351 0.165459 13 O px 359 0.158711 13 O px
449 -0.155647 21 H s 297 -0.131303 11 C px
325 -0.130463 12 O s 448 -0.127047 21 H s
356 -0.115627 13 O py 329 -0.109213 12 O s
Vector 25 Occ=2.000000D+00 E=-6.245779D-01
MO Center= 5.9D-01, 2.7D-01, 2.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.175202 5 C s 238 -0.150461 9 C s
269 0.146631 10 C py 35 0.142628 2 C s
123 0.127829 5 C px 151 -0.122303 6 C s
439 -0.103649 20 H s 265 0.099992 10 C py
242 -0.097751 9 C s 409 -0.097495 17 H s
Vector 26 Occ=2.000000D+00 E=-5.734402D-01
MO Center= 9.3D-01, -6.8D-02, 1.6D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.151030 8 C s 429 0.124239 19 H s
298 0.122427 11 C py 238 -0.121277 9 C s
93 -0.115539 4 O s 152 -0.115738 6 C px
356 0.108750 13 O py 269 -0.106173 10 C py
296 0.106527 11 C s 180 -0.105551 7 C s
Vector 27 Occ=2.000000D+00 E=-5.452900D-01
MO Center= -1.9D+00, 9.8D-01, -3.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.225190 2 C s 68 -0.167088 3 O s
36 -0.163675 2 C px 65 -0.160988 3 O px
7 0.151365 1 C px 14 -0.142673 1 C s
64 -0.143035 3 O s 69 -0.121771 3 O px
44 -0.113515 2 C px 61 -0.110832 3 O px
Vector 28 Occ=2.000000D+00 E=-5.429513D-01
MO Center= -3.6D-01, 8.1D-01, -1.1D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.186965 3 O s 68 0.164222 3 O s
94 -0.139109 4 O px 35 -0.131341 2 C s
95 -0.128731 4 O py 67 -0.124613 3 O pz
99 -0.121679 4 O py 98 -0.114830 4 O px
66 0.109548 3 O py 97 0.108647 4 O s
Vector 29 Occ=2.000000D+00 E=-5.364435D-01
MO Center= -7.8D-01, 6.1D-01, 5.0D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.201082 4 O pz 100 0.184464 4 O pz
92 0.135488 4 O pz 37 0.115202 2 C py
14 -0.111346 1 C s 304 0.110741 11 C s
66 0.101728 3 O py 38 0.096689 2 C pz
272 0.093248 10 C px 131 -0.090341 5 C px
Vector 30 Occ=2.000000D+00 E=-5.117613D-01
MO Center= 9.7D-01, 7.6D-01, 1.6D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.161216 7 C py 210 0.143060 8 C px
419 0.130580 18 H s 296 -0.121290 11 C s
178 0.111023 7 C py 429 0.103084 19 H s
124 -0.100274 5 C py 269 0.100734 10 C py
206 0.099429 8 C px 66 0.094753 3 O py
Vector 31 Occ=2.000000D+00 E=-4.974826D-01
MO Center= -7.0D-01, 6.7D-01, -1.3D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.161115 3 O pz 37 0.130945 2 C py
71 0.117979 3 O pz 63 0.110012 3 O pz
181 -0.110497 7 C px 379 0.104041 14 H s
211 -0.102561 8 C py 68 -0.100417 3 O s
240 0.100004 9 C py 9 0.097753 1 C pz
Vector 32 Occ=2.000000D+00 E=-4.763470D-01
MO Center= 1.7D-02, -1.7D+00, -1.2D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
299 0.223715 11 C pz 357 0.192471 13 O pz
361 0.163838 13 O pz 295 0.144191 11 C pz
353 0.128192 13 O pz 328 0.126713 12 O pz
303 0.114889 11 C pz 327 -0.112787 12 O py
332 0.108795 12 O pz 270 0.100120 10 C pz
Vector 33 Occ=2.000000D+00 E=-4.719987D-01
MO Center= 9.2D-01, -1.6D-01, 1.1D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.155316 6 C py 409 0.138281 17 H s
439 -0.138381 20 H s 240 0.122191 9 C py
239 -0.112980 9 C px 408 0.107725 17 H s
149 0.106842 6 C py 267 0.104243 10 C s
438 -0.103992 20 H s 122 -0.100745 5 C s
Vector 34 Occ=2.000000D+00 E=-4.644107D-01
MO Center= 6.3D-01, -1.4D+00, -1.3D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 0.213576 12 O s 325 0.188570 12 O s
327 -0.185942 12 O py 297 -0.133987 11 C px
323 -0.131020 12 O py 331 -0.127267 12 O py
326 0.121984 12 O px 298 0.112739 11 C py
328 -0.111135 12 O pz 239 -0.099774 9 C px
Vector 35 Occ=2.000000D+00 E=-4.570936D-01
MO Center= -2.1D+00, 4.6D-01, -3.0D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.178216 1 C py 399 0.149283 16 H s
96 -0.137490 4 O pz 68 0.134000 3 O s
66 0.128542 3 O py 389 -0.125275 15 H s
4 0.123331 1 C py 67 -0.118758 3 O pz
14 0.115165 1 C s 100 -0.115135 4 O pz
Vector 36 Occ=2.000000D+00 E=-4.482539D-01
MO Center= -1.7D+00, 7.6D-01, -5.4D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
399 0.183805 16 H s 7 -0.164367 1 C px
94 -0.141023 4 O px 9 -0.137850 1 C pz
398 0.127734 16 H s 98 -0.126986 4 O px
210 0.118380 8 C px 123 0.117217 5 C px
3 -0.112261 1 C px 93 0.108375 4 O s
Vector 37 Occ=2.000000D+00 E=-4.342221D-01
MO Center= -1.4D+00, 5.8D-01, 8.1D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.183671 4 O py 99 0.180473 4 O py
128 -0.158336 5 C py 379 -0.152578 14 H s
9 -0.149101 1 C pz 389 0.148758 15 H s
91 0.124609 4 O py 8 -0.123440 1 C py
66 0.109297 3 O py 211 -0.107690 8 C py
Vector 38 Occ=2.000000D+00 E=-4.286362D-01
MO Center= 6.4D-01, -4.3D-01, 2.1D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
356 0.221580 13 O py 358 -0.163931 13 O s
360 0.164653 13 O py 352 0.151286 13 O py
354 -0.137977 13 O s 181 0.130361 7 C px
419 0.124017 18 H s 152 -0.120838 6 C px
449 0.120325 21 H s 182 0.110699 7 C py
Vector 39 Occ=2.000000D+00 E=-4.084086D-01
MO Center= 1.0D-01, 6.3D-01, -7.3D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.153795 3 O pz 183 -0.123113 7 C pz
71 0.120701 3 O pz 125 -0.118040 5 C pz
66 0.115458 3 O py 154 -0.114338 6 C pz
241 -0.112043 9 C pz 70 0.104552 3 O py
63 0.103613 3 O pz 37 0.099887 2 C py
Vector 40 Occ=2.000000D+00 E=-3.975692D-01
MO Center= 1.3D+00, 5.5D-01, 1.6D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.143237 7 C py 240 0.131181 9 C py
212 -0.116057 8 C pz 439 -0.116055 20 H s
211 -0.103248 8 C py 186 0.097902 7 C py
178 0.096756 7 C py 124 0.090177 5 C py
244 0.088925 9 C py 438 -0.088969 20 H s
Vector 41 Occ=2.000000D+00 E=-3.881118D-01
MO Center= 8.9D-01, -3.8D-02, 1.5D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
356 0.161983 13 O py 268 0.146047 10 C px
210 0.142563 8 C px 239 -0.141480 9 C px
360 0.126772 13 O py 429 0.121120 19 H s
352 0.110103 13 O py 96 -0.109054 4 O pz
152 0.108821 6 C px 181 -0.107533 7 C px
Vector 42 Occ=2.000000D+00 E=-3.635056D-01
MO Center= -1.1D-01, 2.6D-01, -2.3D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 0.223677 5 C py 95 -0.198020 4 O py
99 -0.197175 4 O py 96 -0.136068 4 O pz
100 -0.136477 4 O pz 91 -0.134324 4 O py
66 0.130689 3 O py 67 0.126949 3 O pz
356 -0.126494 13 O py 70 0.116062 3 O py
Vector 43 Occ=2.000000D+00 E=-3.393291D-01
MO Center= 6.9D-02, -2.2D+00, -9.1D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
357 0.306327 13 O pz 361 0.280766 13 O pz
328 -0.261528 12 O pz 332 -0.221144 12 O pz
353 0.204251 13 O pz 324 -0.174098 12 O pz
299 -0.079292 11 C pz 355 0.074992 13 O px
101 -0.074222 4 O s 356 -0.072027 13 O py
Vector 44 Occ=2.000000D+00 E=-3.298042D-01
MO Center= -1.6D+00, 1.4D+00, -7.6D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.358822 3 O px 69 0.322177 3 O px
61 0.243044 3 O px 14 0.214917 1 C s
43 -0.163501 2 C s 44 0.143620 2 C px
95 -0.127257 4 O py 99 -0.117171 4 O py
67 0.113071 3 O pz 71 0.104898 3 O pz
Vector 45 Occ=2.000000D+00 E=-3.004415D-01
MO Center= 8.9D-01, -2.3D+00, -2.8D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
326 0.290745 12 O px 330 0.259070 12 O px
327 0.242481 12 O py 331 0.221562 12 O py
322 0.197858 12 O px 323 0.164150 12 O py
304 -0.124936 11 C s 355 0.125252 13 O px
269 0.122165 10 C py 300 -0.111045 11 C s
Vector 46 Occ=2.000000D+00 E=-2.908877D-01
MO Center= 1.3D+00, -2.9D-02, 1.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
270 0.223169 10 C pz 183 -0.199045 7 C pz
274 0.172842 10 C pz 187 -0.161939 7 C pz
154 -0.144031 6 C pz 241 0.144634 9 C pz
266 0.139229 10 C pz 328 -0.130682 12 O pz
179 -0.125468 7 C pz 158 -0.116370 6 C pz
Vector 47 Occ=2.000000D+00 E=-2.855915D-01
MO Center= 1.3D+00, 5.6D-01, 3.0D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.221537 5 C pz 212 -0.219127 8 C pz
129 0.189410 5 C pz 216 -0.181702 8 C pz
154 0.169793 6 C pz 241 -0.163097 9 C pz
121 0.138573 5 C pz 158 0.138670 6 C pz
208 -0.138132 8 C pz 245 -0.128330 9 C pz
Vector 48 Occ=0.000000D+00 E=-6.090328D-02
MO Center= 1.1D+00, -2.4D-01, 1.4D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 0.450855 10 C pz 133 -0.342023 5 C pz
187 0.270220 7 C pz 191 0.261000 7 C pz
274 0.243866 10 C pz 131 -0.233646 5 C px
249 -0.225415 9 C pz 43 -0.219345 2 C s
303 0.210684 11 C pz 129 -0.201959 5 C pz
Vector 49 Occ=0.000000D+00 E=-3.560581D-02
MO Center= 2.8D-01, 8.1D-01, 6.2D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -0.675981 2 C s 14 0.628501 1 C s
162 0.456721 6 C pz 131 -0.353352 5 C px
133 -0.353911 5 C pz 217 -0.341897 8 C s
160 0.329284 6 C px 188 -0.311028 7 C s
41 0.281293 2 C py 249 0.279930 9 C pz
Vector 50 Occ=0.000000D+00 E=-1.625558D-02
MO Center= -9.5D-01, 9.4D-01, 5.6D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.103761 1 C s 381 -0.745158 14 H s
411 -0.719846 17 H s 217 0.531721 8 C s
131 0.499178 5 C px 44 0.411626 2 C px
160 -0.406408 6 C px 161 0.340986 6 C py
42 0.321876 2 C pz 220 0.318868 8 C pz
Vector 51 Occ=0.000000D+00 E=-1.081110D-02
MO Center= -2.8D+00, 7.7D-01, 3.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.630239 1 C s 217 1.256947 8 C s
43 -1.226145 2 C s 381 -1.199861 14 H s
411 -1.131108 17 H s 391 -1.057298 15 H s
160 -0.911814 6 C px 401 -0.634082 16 H s
246 0.563241 9 C s 190 0.503861 7 C py
Vector 52 Occ=0.000000D+00 E= 1.381936D-03
MO Center= 2.3D+00, 2.1D+00, 5.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.072662 1 C s 43 -2.470648 2 C s
421 2.449326 18 H s 217 -2.240572 8 C s
190 -1.798213 7 C py 431 1.805340 19 H s
131 -1.493670 5 C px 188 -1.189152 7 C s
160 1.044513 6 C px 411 0.963375 17 H s
Vector 53 Occ=0.000000D+00 E= 1.725104D-02
MO Center= 1.4D+00, 9.8D-01, 5.1D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
411 3.439364 17 H s 217 2.824174 8 C s
431 -2.685168 19 H s 161 -2.252228 6 C py
159 -2.220529 6 C s 218 1.924214 8 C px
441 -1.898680 20 H s 189 -1.844293 7 C px
248 -1.655654 9 C py 421 1.112348 18 H s
Vector 54 Occ=0.000000D+00 E= 2.555941D-02
MO Center= -2.3D+00, 7.0D-01, 3.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.165371 1 C s 43 -4.401466 2 C s
401 -2.767040 16 H s 451 1.888515 21 H s
411 1.847557 17 H s 131 -1.760318 5 C px
160 1.594608 6 C px 248 1.362819 9 C py
161 -1.256565 6 C py 421 -1.255305 18 H s
Vector 55 Occ=0.000000D+00 E= 3.255175D-02
MO Center= -2.0D+00, 4.6D-01, 1.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.835245 1 C s 43 -4.845348 2 C s
381 -3.156915 14 H s 44 2.400950 2 C px
431 -2.094090 19 H s 15 1.812815 1 C px
411 1.812617 17 H s 160 1.703325 6 C px
218 1.662038 8 C px 391 1.602869 15 H s
Vector 56 Occ=0.000000D+00 E= 3.360530D-02
MO Center= 2.5D-01, 8.5D-01, 2.1D-01, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
421 -4.387663 18 H s 14 4.263623 1 C s
43 -3.458495 2 C s 190 3.373138 7 C py
411 2.839841 17 H s 441 2.835786 20 H s
161 -2.219949 6 C py 248 2.220390 9 C py
401 1.540275 16 H s 277 -1.529952 10 C py
Vector 57 Occ=0.000000D+00 E= 4.364205D-02
MO Center= 4.8D-01, -5.4D-01, 1.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 1.592055 15 H s 401 -1.289591 16 H s
14 -1.194065 1 C s 431 0.950379 19 H s
451 -0.922338 21 H s 220 0.804688 8 C pz
133 -0.791598 5 C pz 191 -0.761777 7 C pz
190 0.742882 7 C py 421 -0.734246 18 H s
Vector 58 Occ=0.000000D+00 E= 4.666703D-02
MO Center= -3.7D-01, 3.3D-01, 2.6D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.824071 1 C s 43 -5.214936 2 C s
44 2.229655 2 C px 188 -2.133959 7 C s
391 -2.118081 15 H s 401 2.092154 16 H s
441 -2.049783 20 H s 421 1.848152 18 H s
411 -1.833642 17 H s 15 1.630492 1 C px
Vector 59 Occ=0.000000D+00 E= 5.077028D-02
MO Center= 3.9D-01, 8.0D-03, 1.1D-01, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.709777 1 C s 43 -7.664639 2 C s
218 -4.351702 8 C px 431 4.279117 19 H s
441 -4.133345 20 H s 217 4.096574 8 C s
159 -3.907299 6 C s 44 3.835045 2 C px
247 3.153274 9 C px 15 2.955242 1 C px
Vector 60 Occ=0.000000D+00 E= 5.756773D-02
MO Center= 2.0D-01, 7.1D-01, -4.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.561055 1 C s 44 4.160107 2 C px
217 -3.406175 8 C s 160 2.804053 6 C px
431 -2.800554 19 H s 441 2.720812 20 H s
421 2.684235 18 H s 159 2.577381 6 C s
190 -2.553790 7 C py 381 2.381734 14 H s
Vector 61 Occ=0.000000D+00 E= 6.251422D-02
MO Center= -5.7D-01, 1.4D-01, 7.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 4.274002 5 C px 451 2.732566 21 H s
391 -2.716566 15 H s 14 2.465437 1 C s
411 -2.088059 17 H s 401 2.039849 16 H s
101 1.808919 4 O s 161 1.569547 6 C py
160 -1.549143 6 C px 304 -1.333761 11 C s
Vector 62 Occ=0.000000D+00 E= 7.129198D-02
MO Center= -8.4D-03, 8.4D-01, -7.0D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
411 3.218809 17 H s 160 2.793604 6 C px
421 -2.729473 18 H s 431 2.270325 19 H s
188 -2.195573 7 C s 304 1.808974 11 C s
381 -1.669257 14 H s 190 1.657482 7 C py
247 1.550009 9 C px 159 -1.508737 6 C s
Vector 63 Occ=0.000000D+00 E= 8.031039D-02
MO Center= -6.6D-01, -7.2D-01, 1.5D-02, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.669916 2 C s 14 -7.363427 1 C s
131 4.824002 5 C px 217 4.616368 8 C s
441 -4.420455 20 H s 160 -3.831833 6 C px
188 3.641861 7 C s 248 -3.173645 9 C py
15 -3.145247 1 C px 159 -3.076652 6 C s
Vector 64 Occ=0.000000D+00 E= 8.412086D-02
MO Center= 4.2D-01, 1.7D-01, -1.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 3.156893 10 C pz 133 -2.528784 5 C pz
131 -1.898841 5 C px 304 -1.905308 11 C s
411 1.812900 17 H s 14 -1.777264 1 C s
307 -1.767410 11 C pz 249 -1.645126 9 C pz
217 -1.608553 8 C s 188 1.576196 7 C s
Vector 65 Occ=0.000000D+00 E= 9.292973D-02
MO Center= -1.7D+00, 4.2D-01, 2.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 6.073033 7 C s 217 5.564572 8 C s
304 -4.766213 11 C s 17 3.670508 1 C pz
160 -3.551831 6 C px 381 -3.498873 14 H s
44 -3.467478 2 C px 130 -2.965894 5 C s
277 -2.676368 10 C py 189 -2.246779 7 C px
Vector 66 Occ=0.000000D+00 E= 9.442337D-02
MO Center= -7.8D-01, 7.8D-01, -4.9D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.823668 1 C s 44 3.605508 2 C px
131 2.966707 5 C px 421 2.465740 18 H s
190 -2.397236 7 C py 46 2.265214 2 C pz
278 -2.202380 10 C pz 133 2.133960 5 C pz
16 2.072220 1 C py 381 -2.081657 14 H s
Vector 67 Occ=0.000000D+00 E= 1.006341D-01
MO Center= -1.3D+00, 1.2D-01, -3.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.370082 2 C s 304 15.234073 11 C s
188 -10.863882 7 C s 14 -9.876728 1 C s
159 -6.793051 6 C s 277 6.610406 10 C py
219 6.432702 8 C py 247 5.354849 9 C px
190 5.128420 7 C py 15 -4.781421 1 C px
Vector 68 Occ=0.000000D+00 E= 1.047119D-01
MO Center= 1.6D+00, 1.1D+00, 2.9D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 8.963184 8 C s 131 6.195834 5 C px
190 5.532476 7 C py 159 -4.820407 6 C s
160 -4.355154 6 C px 14 3.960200 1 C s
421 -3.881594 18 H s 304 3.722127 11 C s
219 3.634726 8 C py 44 3.237047 2 C px
Vector 69 Occ=0.000000D+00 E= 1.079620D-01
MO Center= -4.6D-01, 7.6D-01, 3.4D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.802379 6 C s 217 -10.684939 8 C s
189 6.586072 7 C px 131 -5.264773 5 C px
161 4.955835 6 C py 275 4.819769 10 C s
130 4.624951 5 C s 411 -4.510735 17 H s
190 -4.313279 7 C py 43 3.814187 2 C s
Vector 70 Occ=0.000000D+00 E= 1.164051D-01
MO Center= -2.9D-01, 6.1D-01, 2.6D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.691083 1 C s 217 17.240813 8 C s
188 14.218349 7 C s 304 -13.183148 11 C s
43 -12.478984 2 C s 160 -9.947625 6 C px
130 -6.322920 5 C s 44 5.932618 2 C px
132 -5.686375 5 C py 159 -5.430316 6 C s
Vector 71 Occ=0.000000D+00 E= 1.227013D-01
MO Center= 7.0D-01, 2.7D-01, 3.4D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 8.156592 7 C s 304 -7.467502 11 C s
160 -5.266920 6 C px 411 -4.540302 17 H s
246 -4.143823 9 C s 43 3.995340 2 C s
219 -3.841109 8 C py 130 -3.646349 5 C s
451 3.205928 21 H s 218 -3.186168 8 C px
Vector 72 Occ=0.000000D+00 E= 1.240473D-01
MO Center= 1.8D+00, -2.5D-02, 4.5D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 -14.531817 11 C s 188 14.450387 7 C s
218 10.808925 8 C px 159 9.984927 6 C s
431 -8.680318 19 H s 219 -8.190036 8 C py
43 8.039136 2 C s 14 -7.490818 1 C s
247 -7.249470 9 C px 246 -5.706614 9 C s
Vector 73 Occ=0.000000D+00 E= 1.290303D-01
MO Center= 8.6D-01, 6.9D-01, 2.6D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.132793 8 C s 411 5.976609 17 H s
161 -4.732766 6 C py 431 -4.212533 19 H s
218 3.964077 8 C px 159 -3.340919 6 C s
248 -3.193662 9 C py 44 -3.098315 2 C px
189 -3.066104 7 C px 391 -2.587642 15 H s
Vector 74 Occ=0.000000D+00 E= 1.315892D-01
MO Center= 1.9D+00, 1.2D+00, 4.2D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 11.299786 11 C s 190 10.965374 7 C py
188 -9.938854 7 C s 421 -9.616937 18 H s
43 -6.976194 2 C s 159 -6.632221 6 C s
248 6.240153 9 C py 219 5.609409 8 C py
277 4.665530 10 C py 441 4.664169 20 H s
Vector 75 Occ=0.000000D+00 E= 1.366201D-01
MO Center= 4.5D-01, -4.1D-02, 4.6D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 7.483004 8 C s 14 -5.405897 1 C s
441 -4.815563 20 H s 44 -4.588755 2 C px
189 -4.605163 7 C px 451 -4.181661 21 H s
248 -4.132294 9 C py 131 -3.565641 5 C px
160 -3.307488 6 C px 246 3.295913 9 C s
Vector 76 Occ=0.000000D+00 E= 1.396714D-01
MO Center= -1.7D-01, 5.0D-01, 2.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.848752 8 C s 159 -4.043503 6 C s
401 -3.043454 16 H s 160 -2.924904 6 C px
17 -2.711838 1 C pz 451 2.657852 21 H s
189 -2.571427 7 C px 381 2.578210 14 H s
190 2.292736 7 C py 277 2.138057 10 C py
Vector 77 Occ=0.000000D+00 E= 1.416083D-01
MO Center= -1.0D+00, 7.0D-01, 3.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 21.928613 1 C s 43 -14.904901 2 C s
188 -10.480129 7 C s 160 8.673597 6 C px
217 -6.643140 8 C s 44 6.287295 2 C px
304 4.739094 11 C s 130 4.627049 5 C s
411 4.595265 17 H s 131 -4.291962 5 C px
Vector 78 Occ=0.000000D+00 E= 1.466799D-01
MO Center= 2.4D-01, -5.7D-01, -1.2D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 14.750201 8 C s 159 -9.046036 6 C s
14 -7.738130 1 C s 189 -7.304032 7 C px
160 -6.846426 6 C px 190 5.342428 7 C py
391 4.302616 15 H s 304 4.110746 11 C s
219 3.843990 8 C py 246 3.278778 9 C s
Vector 79 Occ=0.000000D+00 E= 1.513091D-01
MO Center= -1.0D+00, 1.3D+00, -8.5D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.717165 1 C s 44 8.849853 2 C px
43 -6.765501 2 C s 217 -6.613453 8 C s
160 5.622372 6 C px 133 4.409080 5 C pz
401 4.093938 16 H s 15 4.013407 1 C px
162 -3.927484 6 C pz 451 -3.651825 21 H s
Vector 80 Occ=0.000000D+00 E= 1.525952D-01
MO Center= 5.5D-01, -9.6D-02, 2.2D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 7.923618 20 H s 247 -7.142577 9 C px
219 -6.253316 8 C py 248 6.092914 9 C py
14 -5.858448 1 C s 217 -5.841747 8 C s
44 -5.736070 2 C px 189 5.295391 7 C px
305 -4.896890 11 C px 131 -4.859717 5 C px
Vector 81 Occ=0.000000D+00 E= 1.602418D-01
MO Center= -6.6D-01, 2.0D-01, 3.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.996928 1 C s 43 -17.059820 2 C s
217 -8.552697 8 C s 44 7.361588 2 C px
160 6.952075 6 C px 188 -6.020742 7 C s
132 4.910621 5 C py 248 4.577821 9 C py
15 4.223511 1 C px 381 -4.145256 14 H s
Vector 82 Occ=0.000000D+00 E= 1.647504D-01
MO Center= 7.4D-01, -8.0D-01, -1.7D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.427518 2 C s 14 -12.798537 1 C s
188 8.107912 7 C s 304 -7.686955 11 C s
218 6.412208 8 C px 130 -6.181698 5 C s
217 5.905873 8 C s 431 -5.770142 19 H s
246 -5.367250 9 C s 305 5.275054 11 C px
Vector 83 Occ=0.000000D+00 E= 1.709414D-01
MO Center= -5.7D-01, 6.6D-01, 1.5D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 10.428426 8 C s 219 8.263622 8 C py
159 -7.568301 6 C s 189 -7.436098 7 C px
188 -7.271778 7 C s 304 4.661539 11 C s
391 4.517065 15 H s 246 4.345043 9 C s
421 4.112154 18 H s 160 -4.036344 6 C px
Vector 84 Occ=0.000000D+00 E= 1.729670D-01
MO Center= -5.1D-01, 2.5D-01, 5.7D-02, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 27.032924 8 C s 159 -19.871966 6 C s
160 -13.523081 6 C px 189 -11.273256 7 C px
190 10.332178 7 C py 275 -9.522929 10 C s
131 9.168910 5 C px 218 -9.082487 8 C px
130 -8.581406 5 C s 441 -8.621672 20 H s
Vector 85 Occ=0.000000D+00 E= 1.842683D-01
MO Center= -1.8D-01, 2.9D-01, 2.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 15.441536 1 C s 217 -13.213806 8 C s
188 -12.678983 7 C s 43 -9.582854 2 C s
161 8.158188 6 C py 44 7.693541 2 C px
159 7.710931 6 C s 218 7.117991 8 C px
411 -6.741917 17 H s 160 5.888212 6 C px
Vector 86 Occ=0.000000D+00 E= 1.873550D-01
MO Center= -2.3D-02, 4.7D-01, -1.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 34.875393 1 C s 43 -29.747073 2 C s
44 15.071075 2 C px 217 10.653499 8 C s
15 9.031048 1 C px 160 -7.147424 6 C px
159 -6.820302 6 C s 304 -5.915526 11 C s
131 4.710247 5 C px 218 -4.520133 8 C px
Vector 87 Occ=0.000000D+00 E= 1.910383D-01
MO Center= 8.8D-01, 4.9D-01, 2.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 24.220204 8 C s 159 -17.824279 6 C s
189 -15.445052 7 C px 304 9.271321 11 C s
275 -8.202895 10 C s 219 8.080375 8 C py
190 7.189205 7 C py 43 -7.043991 2 C s
131 -6.656891 5 C px 161 -6.303239 6 C py
Vector 88 Occ=0.000000D+00 E= 1.944098D-01
MO Center= 7.6D-01, 5.8D-01, 2.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.054711 1 C s 44 14.501121 2 C px
131 11.327783 5 C px 277 -7.388558 10 C py
130 -5.878424 5 C s 43 -4.972635 2 C s
246 -4.876484 9 C s 15 4.005249 1 C px
133 3.757228 5 C pz 247 3.225791 9 C px
Vector 89 Occ=0.000000D+00 E= 1.979043D-01
MO Center= 1.8D-01, 1.3D-01, 3.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -23.765648 2 C s 14 22.523980 1 C s
217 18.330130 8 C s 159 -10.517281 6 C s
131 -9.635104 5 C px 189 -9.524635 7 C px
44 8.055306 2 C px 304 -6.818496 11 C s
132 -5.002153 5 C py 247 -4.796417 9 C px
Vector 90 Occ=0.000000D+00 E= 2.017362D-01
MO Center= -2.8D-01, 8.6D-03, 4.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 -24.102259 11 C s 188 23.216128 7 C s
14 21.101676 1 C s 43 -20.439525 2 C s
277 -12.665002 10 C py 276 -11.292877 10 C px
246 -10.982147 9 C s 219 -10.551936 8 C py
130 -8.034459 5 C s 160 -7.422197 6 C px
Vector 91 Occ=0.000000D+00 E= 2.058902D-01
MO Center= 4.7D-01, 3.9D-01, 3.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 26.162489 1 C s 43 -25.873534 2 C s
217 -25.973641 8 C s 159 16.860414 6 C s
188 -16.363863 7 C s 189 13.511450 7 C px
130 13.145587 5 C s 160 12.658576 6 C px
161 10.240771 6 C py 304 9.173882 11 C s
Vector 92 Occ=0.000000D+00 E= 2.143672D-01
MO Center= -9.8D-01, 6.9D-02, 1.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 28.408422 8 C s 159 -18.168520 6 C s
43 -15.500583 2 C s 14 14.217040 1 C s
189 -12.914021 7 C px 160 -11.195341 6 C px
130 -8.947794 5 C s 188 7.431104 7 C s
275 -7.133871 10 C s 161 -6.627951 6 C py
Vector 93 Occ=0.000000D+00 E= 2.167087D-01
MO Center= 4.1D-01, 2.6D-01, 2.4D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 25.669513 1 C s 44 17.049822 2 C px
278 -10.720088 10 C pz 133 9.766916 5 C pz
43 -9.212914 2 C s 217 -9.066067 8 C s
131 8.586541 5 C px 160 8.017030 6 C px
132 -6.336857 5 C py 15 6.005755 1 C px
Vector 94 Occ=0.000000D+00 E= 2.276854D-01
MO Center= -3.7D-01, 8.6D-01, -1.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 38.988520 8 C s 160 -24.755700 6 C px
188 19.622633 7 C s 159 -18.495429 6 C s
43 -15.595557 2 C s 189 -13.854822 7 C px
130 -11.869545 5 C s 276 -10.704768 10 C px
304 -9.784167 11 C s 161 -8.537633 6 C py
Vector 95 Occ=0.000000D+00 E= 2.410247D-01
MO Center= 3.4D-01, -4.9D-01, 5.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 7.645704 5 C px 217 -5.261676 8 C s
133 5.157456 5 C pz 189 5.132141 7 C px
304 4.651696 11 C s 43 4.434034 2 C s
305 4.014674 11 C px 277 3.983247 10 C py
247 3.735277 9 C px 278 -3.598857 10 C pz
Vector 96 Occ=0.000000D+00 E= 2.427544D-01
MO Center= -6.5D-01, 7.5D-01, 2.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 46.117532 8 C s 159 -29.735301 6 C s
160 -24.477337 6 C px 189 -19.153551 7 C px
130 -15.162561 5 C s 131 14.675565 5 C px
190 14.323569 7 C py 275 -11.928944 10 C s
14 10.573546 1 C s 188 9.866302 7 C s
Vector 97 Occ=0.000000D+00 E= 2.495132D-01
MO Center= 7.7D-01, 2.3D-01, -2.0D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -32.583218 8 C s 159 31.906350 6 C s
188 28.777554 7 C s 304 -28.659684 11 C s
14 -24.223045 1 C s 219 -22.652484 8 C py
43 20.218022 2 C s 189 18.078673 7 C px
246 -16.150172 9 C s 190 -15.210859 7 C py
Vector 98 Occ=0.000000D+00 E= 2.535346D-01
MO Center= 1.3D+00, 2.0D-01, 3.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 37.683463 8 C s 159 -31.750164 6 C s
189 -22.388144 7 C px 219 18.139814 8 C py
304 16.899284 11 C s 190 15.238719 7 C py
275 -13.139797 10 C s 131 12.033470 5 C px
188 -11.280017 7 C s 161 -10.958562 6 C py
Vector 99 Occ=0.000000D+00 E= 2.602086D-01
MO Center= 5.4D-01, -2.3D-03, 1.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 -45.004984 11 C s 188 43.412198 7 C s
219 -19.153260 8 C py 247 -17.054520 9 C px
277 -16.153516 10 C py 159 15.898097 6 C s
14 13.614654 1 C s 246 -12.722276 9 C s
248 -11.151991 9 C py 306 -10.080751 11 C py
Vector 100 Occ=0.000000D+00 E= 2.663983D-01
MO Center= 2.5D-01, -2.7D-01, -1.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 47.628383 7 C s 304 -42.011760 11 C s
217 34.393703 8 C s 160 -19.830171 6 C px
130 -16.323627 5 C s 132 -14.185211 5 C py
276 -14.254226 10 C px 248 -14.054860 9 C py
277 -13.638308 10 C py 247 -13.425200 9 C px
Vector 101 Occ=0.000000D+00 E= 2.729403D-01
MO Center= -1.2D+00, 2.3D-01, -1.7D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 29.802610 8 C s 188 24.879500 7 C s
160 -18.118661 6 C px 130 -16.206446 5 C s
304 -14.924942 11 C s 159 -14.695626 6 C s
131 14.449075 5 C px 43 11.497944 2 C s
189 -10.512521 7 C px 248 -9.829997 9 C py
Vector 102 Occ=0.000000D+00 E= 2.832551D-01
MO Center= 7.4D-01, 1.4D+00, 4.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 17.090037 7 C s 304 -16.852029 11 C s
131 11.453736 5 C px 43 11.187529 2 C s
160 -11.220031 6 C px 190 -11.209628 7 C py
130 -10.305231 5 C s 421 8.893503 18 H s
217 8.486173 8 C s 246 -7.882013 9 C s
Vector 103 Occ=0.000000D+00 E= 2.891973D-01
MO Center= 5.1D-01, -6.6D-01, 3.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 15.029315 7 C s 160 -13.431537 6 C px
131 11.913343 5 C px 217 10.362110 8 C s
304 -10.188866 11 C s 130 -9.402315 5 C s
246 -7.893848 9 C s 247 -7.840307 9 C px
441 6.683768 20 H s 14 -6.353369 1 C s
Vector 104 Occ=0.000000D+00 E= 2.912878D-01
MO Center= -5.7D-01, -3.8D-01, -7.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.516894 2 C s 14 -12.380801 1 C s
39 6.332057 2 C s 44 -4.972734 2 C px
72 -4.321410 3 O s 101 -4.263388 4 O s
15 -3.931846 1 C px 277 3.235484 10 C py
304 2.485814 11 C s 391 -2.408588 15 H s
Vector 105 Occ=0.000000D+00 E= 3.018707D-01
MO Center= -7.3D-01, 2.1D-01, -3.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 7.921865 8 C s 159 -6.673674 6 C s
218 -6.383964 8 C px 160 -6.277207 6 C px
131 5.901637 5 C px 247 4.775793 9 C px
43 4.544040 2 C s 219 4.148328 8 C py
248 -4.024427 9 C py 275 -3.620456 10 C s
Vector 106 Occ=0.000000D+00 E= 3.086061D-01
MO Center= -4.4D-01, -1.3D+00, 2.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 26.482580 1 C s 43 -15.689783 2 C s
159 -14.789413 6 C s 188 -12.120683 7 C s
217 11.970479 8 C s 44 11.501336 2 C px
190 9.179371 7 C py 247 8.403949 9 C px
219 8.302438 8 C py 304 8.167787 11 C s
Vector 107 Occ=0.000000D+00 E= 3.110406D-01
MO Center= 4.6D-01, -2.2D-01, 2.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 43.719670 8 C s 159 -29.602045 6 C s
189 -21.517266 7 C px 160 -17.394523 6 C px
161 -14.578236 6 C py 190 13.315359 7 C py
275 -13.027294 10 C s 219 10.614165 8 C py
130 -10.360690 5 C s 248 -9.956477 9 C py
Vector 108 Occ=0.000000D+00 E= 3.126749D-01
MO Center= 3.0D-01, -1.8D+00, -4.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.903749 1 C s 306 -5.291415 11 C py
304 -5.213899 11 C s 190 -5.056669 7 C py
218 5.002039 8 C px 160 3.742029 6 C px
132 -3.494926 5 C py 159 3.434649 6 C s
188 3.381025 7 C s 248 -3.353249 9 C py
Vector 109 Occ=0.000000D+00 E= 3.174041D-01
MO Center= -8.2D-01, 5.4D-01, -5.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 23.888841 8 C s 14 22.538398 1 C s
43 -17.773679 2 C s 160 -14.238480 6 C px
159 -12.857045 6 C s 304 -9.872917 11 C s
188 9.786143 7 C s 218 -8.315788 8 C px
189 -7.572979 7 C px 130 -7.533304 5 C s
Vector 110 Occ=0.000000D+00 E= 3.212336D-01
MO Center= -5.4D-01, -9.3D-01, 2.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 10.848150 8 C s 159 -8.464449 6 C s
218 -7.471546 8 C px 160 -7.413864 6 C px
304 7.277494 11 C s 276 -6.178706 10 C px
362 -5.827553 13 O s 247 5.120025 9 C px
101 -5.001545 4 O s 189 -4.781475 7 C px
Vector 111 Occ=0.000000D+00 E= 3.243517D-01
MO Center= -4.7D-01, 7.4D-01, -2.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 29.564721 1 C s 43 -28.876985 2 C s
159 14.643070 6 C s 217 -13.324192 8 C s
218 10.824162 8 C px 160 9.956843 6 C px
131 -9.435507 5 C px 275 8.199158 10 C s
277 -8.067065 10 C py 190 -7.992289 7 C py
Vector 112 Occ=0.000000D+00 E= 3.303170D-01
MO Center= 6.7D-01, -7.8D-01, -2.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 35.413287 8 C s 160 -19.969274 6 C px
159 -19.199995 6 C s 43 -18.408923 2 C s
189 -13.594772 7 C px 218 -13.085741 8 C px
14 11.162455 1 C s 188 10.682471 7 C s
130 -8.646641 5 C s 275 -8.025360 10 C s
Vector 113 Occ=0.000000D+00 E= 3.396542D-01
MO Center= 1.1D-01, 2.9D-01, 3.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 21.592027 1 C s 217 -15.076021 8 C s
188 -14.472758 7 C s 160 12.774233 6 C px
304 12.377884 11 C s 132 11.930972 5 C py
43 -10.891839 2 C s 276 9.809209 10 C px
44 9.074843 2 C px 411 8.611221 17 H s
Vector 114 Occ=0.000000D+00 E= 3.419124D-01
MO Center= 5.3D-01, 4.5D-01, -7.6D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.491008 1 C s 44 10.801228 2 C px
248 -9.058860 9 C py 304 -8.764443 11 C s
43 -7.177209 2 C s 131 6.528796 5 C px
190 -6.451554 7 C py 217 6.343428 8 C s
161 5.971674 6 C py 411 -5.331899 17 H s
Vector 115 Occ=0.000000D+00 E= 3.539246D-01
MO Center= -4.3D-01, -3.2D-02, 6.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.341249 4 O s 131 7.718370 5 C px
276 -6.081134 10 C px 247 5.968255 9 C px
218 -5.870404 8 C px 441 -4.283970 20 H s
132 -3.939276 5 C py 431 3.521535 19 H s
184 -2.990956 7 C s 305 2.872016 11 C px
Vector 116 Occ=0.000000D+00 E= 3.553645D-01
MO Center= -3.1D-01, -3.2D-01, -4.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -17.356634 2 C s 14 17.147444 1 C s
217 -13.134483 8 C s 159 12.046198 6 C s
190 -10.448338 7 C py 362 -7.400064 13 O s
277 -7.219446 10 C py 305 -6.625131 11 C px
275 6.419513 10 C s 160 6.043568 6 C px
Vector 117 Occ=0.000000D+00 E= 3.590505D-01
MO Center= 1.2D+00, -6.1D-01, -3.8D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 23.689693 7 C s 14 -21.198087 1 C s
43 18.615365 2 C s 304 -18.651941 11 C s
217 17.244113 8 C s 248 -11.872626 9 C py
189 -10.570120 7 C px 44 -10.288740 2 C px
130 -9.790096 5 C s 218 7.789050 8 C px
Vector 118 Occ=0.000000D+00 E= 3.646987D-01
MO Center= 1.6D-01, -9.0D-01, 3.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.637796 2 C s 14 -13.563883 1 C s
217 -7.637802 8 C s 190 -7.484296 7 C py
246 -7.301806 9 C s 277 -7.283365 10 C py
188 7.199882 7 C s 101 6.813386 4 O s
130 -5.480276 5 C s 304 -5.338670 11 C s
Vector 119 Occ=0.000000D+00 E= 3.726792D-01
MO Center= 4.0D-01, -6.2D-01, -1.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 21.388173 8 C s 160 -14.036741 6 C px
159 -13.012010 6 C s 247 12.493230 9 C px
362 -12.535462 13 O s 218 -10.717981 8 C px
276 -10.604242 10 C px 219 9.209308 8 C py
304 8.719344 11 C s 441 -8.310868 20 H s
Vector 120 Occ=0.000000D+00 E= 3.832592D-01
MO Center= -4.5D-01, 6.1D-01, -4.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.435739 1 C s 44 11.555055 2 C px
188 -5.748572 7 C s 160 5.600216 6 C px
217 -4.917418 8 C s 271 4.646679 10 C s
43 -3.878649 2 C s 184 -3.439808 7 C s
101 -3.374063 4 O s 102 3.328133 4 O px
Vector 121 Occ=0.000000D+00 E= 3.898869D-01
MO Center= 3.9D-01, 2.7D-01, -1.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 7.702795 5 C px 304 -7.583614 11 C s
218 7.503268 8 C px 44 6.371162 2 C px
271 -6.124287 10 C s 43 5.504580 2 C s
188 5.426834 7 C s 247 -5.425095 9 C px
431 -4.112381 19 H s 130 -3.987788 5 C s
Vector 122 Occ=0.000000D+00 E= 4.013590D-01
MO Center= -1.5D+00, 2.1D-01, 1.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 25.171949 2 C s 14 -21.888733 1 C s
217 -18.735148 8 C s 160 13.210513 6 C px
44 -10.422512 2 C px 159 9.390600 6 C s
362 -9.426076 13 O s 304 8.319451 11 C s
450 7.595257 21 H s 188 -6.634962 7 C s
Vector 123 Occ=0.000000D+00 E= 4.224545D-01
MO Center= 2.0D-01, 3.2D-01, 2.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 17.798191 8 C s 160 -12.489091 6 C px
159 -11.091266 6 C s 190 8.544732 7 C py
44 -8.349492 2 C px 14 -7.493226 1 C s
131 7.228646 5 C px 218 -7.259313 8 C px
188 5.988411 7 C s 276 -5.651744 10 C px
Vector 124 Occ=0.000000D+00 E= 4.278568D-01
MO Center= 2.5D-01, -1.3D+00, 8.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.065734 2 C s 159 -12.292071 6 C s
217 11.557599 8 C s 14 -11.049935 1 C s
304 10.229531 11 C s 219 6.907531 8 C py
189 -6.759872 7 C px 190 6.644718 7 C py
276 6.566715 10 C px 101 6.318847 4 O s
Vector 125 Occ=0.000000D+00 E= 4.347901D-01
MO Center= -1.3D+00, 2.0D-01, -1.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 6.969911 5 C px 277 4.999845 10 C py
10 4.881017 1 C s 160 -4.332000 6 C px
155 -4.252696 6 C s 217 3.900643 8 C s
247 3.686386 9 C px 39 3.482478 2 C s
304 3.453231 11 C s 72 -3.227736 3 O s
Vector 126 Occ=0.000000D+00 E= 4.414836D-01
MO Center= 4.0D-02, -3.7D-02, 1.9D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 17.686708 8 C s 188 12.395823 7 C s
160 -10.516139 6 C px 43 -10.090212 2 C s
130 -9.372703 5 C s 159 -9.015805 6 C s
277 -8.987925 10 C py 14 8.313274 1 C s
304 -8.117845 11 C s 126 6.723834 5 C s
Vector 127 Occ=0.000000D+00 E= 4.502586D-01
MO Center= -1.3D+00, 8.0D-01, -1.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 -7.799591 11 C s 188 7.596951 7 C s
72 6.062940 3 O s 131 5.986623 5 C px
217 5.560792 8 C s 10 -5.258292 1 C s
242 -5.263661 9 C s 248 -4.977967 9 C py
362 4.635620 13 O s 160 -4.275774 6 C px
Vector 128 Occ=0.000000D+00 E= 4.545143D-01
MO Center= 8.4D-01, 8.4D-01, 2.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 13.150751 11 C s 188 -10.613392 7 C s
242 6.180432 9 C s 217 -6.146432 8 C s
247 6.049390 9 C px 132 5.058462 5 C py
130 4.670437 5 C s 219 4.515732 8 C py
160 4.437296 6 C px 248 4.391362 9 C py
Vector 129 Occ=0.000000D+00 E= 4.773131D-01
MO Center= 7.2D-02, 5.9D-01, -1.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.129750 1 C s 43 -7.157696 2 C s
217 -7.124782 8 C s 160 4.755767 6 C px
189 4.714089 7 C px 277 -4.171701 10 C py
155 4.074558 6 C s 72 3.921540 3 O s
304 -3.911237 11 C s 159 3.669943 6 C s
Vector 130 Occ=0.000000D+00 E= 4.777453D-01
MO Center= -2.0D-01, 5.7D-02, 1.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.044386 2 C s 14 -10.753365 1 C s
217 -9.569680 8 C s 160 7.779334 6 C px
155 5.703849 6 C s 131 -5.489920 5 C px
72 -5.441035 3 O s 159 5.135349 6 C s
305 4.526274 11 C px 333 -4.380171 12 O s
Vector 131 Occ=0.000000D+00 E= 4.869070D-01
MO Center= 1.1D-01, 2.3D-01, 1.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -29.786242 2 C s 14 29.188677 1 C s
217 25.582526 8 C s 160 -13.143077 6 C px
159 -10.952259 6 C s 44 10.455510 2 C px
188 10.372208 7 C s 304 -9.184470 11 C s
126 8.213334 5 C s 189 -7.114838 7 C px
Vector 132 Occ=0.000000D+00 E= 4.972799D-01
MO Center= 1.4D+00, -1.1D-01, 2.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 15.113331 11 C s 43 14.119117 2 C s
14 -10.935972 1 C s 188 -10.839443 7 C s
300 8.205006 11 C s 247 6.145680 9 C px
131 5.877412 5 C px 333 -5.679826 12 O s
126 -5.592727 5 C s 132 4.975320 5 C py
Vector 133 Occ=0.000000D+00 E= 5.047035D-01
MO Center= 5.4D-01, 3.5D-01, 3.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 20.323574 8 C s 159 -17.702983 6 C s
43 -10.992674 2 C s 300 10.497899 11 C s
14 9.923929 1 C s 189 -9.050633 7 C px
190 7.922102 7 C py 219 7.702841 8 C py
304 7.727929 11 C s 160 -7.415312 6 C px
Vector 134 Occ=0.000000D+00 E= 5.080084D-01
MO Center= -2.8D-01, 3.1D-01, 1.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.443106 1 C s 43 -9.955164 2 C s
217 8.761810 8 C s 126 -8.059024 5 C s
159 -5.675551 6 C s 161 -5.575340 6 C py
190 5.401329 7 C py 277 -4.668422 10 C py
44 4.135084 2 C px 188 3.946114 7 C s
Vector 135 Occ=0.000000D+00 E= 5.169542D-01
MO Center= -4.8D-01, 6.6D-01, 1.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 22.004729 7 C s 304 -15.113278 11 C s
217 12.487135 8 C s 14 -10.854934 1 C s
43 9.829647 2 C s 160 -9.703014 6 C px
130 -9.610973 5 C s 131 8.541984 5 C px
10 -7.972958 1 C s 246 -7.815780 9 C s
Vector 136 Occ=0.000000D+00 E= 5.336139D-01
MO Center= 1.5D+00, 3.2D-01, 2.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 12.654045 9 C s 213 -9.512713 8 C s
184 7.251743 7 C s 271 -7.052230 10 C s
155 -6.446109 6 C s 101 6.276300 4 O s
131 6.174129 5 C px 190 -5.644496 7 C py
218 5.491413 8 C px 160 -5.187534 6 C px
Vector 137 Occ=0.000000D+00 E= 5.372404D-01
MO Center= -2.4D-01, 2.4D-01, 3.5D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 16.121570 11 C s 188 -13.325753 7 C s
39 8.164592 2 C s 219 6.845769 8 C py
14 -6.078726 1 C s 247 5.689785 9 C px
159 -5.312942 6 C s 10 -4.853198 1 C s
246 4.187428 9 C s 132 4.163801 5 C py
Vector 138 Occ=0.000000D+00 E= 5.469609D-01
MO Center= -1.7D+00, 2.9D-01, -2.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 8.058114 7 C s 304 -7.967211 11 C s
10 -6.185561 1 C s 159 5.311306 6 C s
219 -4.338505 8 C py 300 -3.683860 11 C s
247 -3.612859 9 C px 11 2.894261 1 C px
246 -2.810140 9 C s 189 2.746240 7 C px
Vector 139 Occ=0.000000D+00 E= 5.534975D-01
MO Center= -2.5D-01, 6.2D-01, -2.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.631797 1 C s 14 -5.842783 1 C s
131 -5.096633 5 C px 184 -4.084801 7 C s
44 -3.995515 2 C px 126 -3.851579 5 C s
217 -3.739702 8 C s 43 3.461192 2 C s
130 3.242529 5 C s 155 3.187025 6 C s
Vector 140 Occ=0.000000D+00 E= 5.542214D-01
MO Center= -2.2D+00, 7.3D-01, 5.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 -9.789191 11 C s 188 9.644485 7 C s
159 5.744174 6 C s 219 -4.747419 8 C py
39 -4.365372 2 C s 247 -4.092696 9 C px
10 4.062397 1 C s 380 -3.425224 14 H s
275 3.386835 10 C s 248 -3.323290 9 C py
Vector 141 Occ=0.000000D+00 E= 5.616029D-01
MO Center= -3.3D-02, 3.3D-01, 2.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 21.386837 8 C s 159 -16.681672 6 C s
39 -11.361421 2 C s 189 -10.383262 7 C px
14 8.065619 1 C s 275 -7.029625 10 C s
300 6.915434 11 C s 190 6.878749 7 C py
219 6.888759 8 C py 161 -6.661151 6 C py
Vector 142 Occ=0.000000D+00 E= 5.655132D-01
MO Center= 1.1D+00, 4.9D-01, 6.3D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 14.982308 11 C s 188 -11.286088 7 C s
14 -8.447045 1 C s 159 -8.382947 6 C s
219 7.067832 8 C py 217 5.834869 8 C s
10 -5.708120 1 C s 44 -5.362642 2 C px
189 -5.165785 7 C px 246 5.165893 9 C s
Vector 143 Occ=0.000000D+00 E= 5.782173D-01
MO Center= -1.3D+00, 4.5D-01, 6.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 21.807357 8 C s 39 14.151309 2 C s
188 11.203327 7 C s 159 -10.900229 6 C s
160 -10.558276 6 C px 189 -8.607988 7 C px
161 -7.945730 6 C py 14 -6.856558 1 C s
450 -6.529157 21 H s 10 -6.438763 1 C s
Vector 144 Occ=0.000000D+00 E= 5.840751D-01
MO Center= -1.2D+00, 7.0D-01, -9.3D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.841917 1 C s 126 7.806597 5 C s
217 -7.482856 8 C s 39 -6.103091 2 C s
44 5.333651 2 C px 159 5.301425 6 C s
277 -5.084415 10 C py 190 -4.448760 7 C py
219 -3.558141 8 C py 189 3.452943 7 C px
Vector 145 Occ=0.000000D+00 E= 5.986489D-01
MO Center= 6.7D-01, 1.1D+00, 2.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 12.004089 7 C s 43 11.636643 2 C s
304 -11.571191 11 C s 14 -10.620723 1 C s
155 10.004461 6 C s 184 -9.559871 7 C s
159 6.572532 6 C s 213 6.406947 8 C s
219 -5.792244 8 C py 271 -5.495088 10 C s
Vector 146 Occ=0.000000D+00 E= 6.071492D-01
MO Center= 4.9D-01, 4.0D-01, 2.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 6.711369 11 C s 43 5.567481 2 C s
217 5.577126 8 C s 131 5.365038 5 C px
44 4.639876 2 C px 304 -3.889947 11 C s
218 3.311852 8 C px 160 -3.182407 6 C px
132 -3.067938 5 C py 410 -2.732767 17 H s
Vector 147 Occ=0.000000D+00 E= 6.129724D-01
MO Center= 5.2D-01, 2.5D-01, 5.3D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.403868 1 C s 39 5.341836 2 C s
300 -5.358444 11 C s 43 -4.929799 2 C s
44 4.917270 2 C px 184 -4.793522 7 C s
242 4.817159 9 C s 159 -4.539013 6 C s
126 -4.193182 5 C s 218 -3.910676 8 C px
Vector 148 Occ=0.000000D+00 E= 6.254365D-01
MO Center= 1.3D+00, 7.3D-01, 2.0D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 11.417797 8 C s 159 -9.572880 6 C s
43 -7.321539 2 C s 213 -6.822868 8 C s
304 6.273305 11 C s 219 5.444449 8 C py
189 -5.402590 7 C px 39 -5.224797 2 C s
126 -5.217198 5 C s 184 5.163951 7 C s
Vector 149 Occ=0.000000D+00 E= 6.324338D-01
MO Center= 4.8D-01, 1.9D-01, 3.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.647492 1 C s 43 -11.489304 2 C s
213 -10.856084 8 C s 217 10.794578 8 C s
184 8.853901 7 C s 242 7.463071 9 C s
160 -7.076931 6 C px 450 -6.861402 21 H s
271 -5.668691 10 C s 155 5.409887 6 C s
Vector 150 Occ=0.000000D+00 E= 6.363357D-01
MO Center= -9.5D-02, 2.2D-01, 8.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.434052 1 C s 14 8.173662 1 C s
126 7.879868 5 C s 184 7.066893 7 C s
39 -6.575991 2 C s 155 -6.479115 6 C s
300 4.895965 11 C s 43 -4.747401 2 C s
159 -4.260373 6 C s 213 -4.234409 8 C s
Vector 151 Occ=0.000000D+00 E= 6.400432D-01
MO Center= 3.2D-01, 1.7D-01, 6.9D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.379982 1 C s 43 -13.168766 2 C s
304 -10.488835 11 C s 188 10.402134 7 C s
300 -7.135798 11 C s 217 6.981684 8 C s
39 -6.369483 2 C s 44 5.143232 2 C px
450 -5.045132 21 H s 362 4.974150 13 O s
Vector 152 Occ=0.000000D+00 E= 6.443162D-01
MO Center= 1.2D+00, 8.0D-01, 5.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 11.736835 11 C s 131 9.620831 5 C px
159 -9.366649 6 C s 190 9.360171 7 C py
247 7.868346 9 C px 188 -7.251028 7 C s
218 -6.871236 8 C px 160 -6.446602 6 C px
43 5.676515 2 C s 217 5.429730 8 C s
Vector 153 Occ=0.000000D+00 E= 6.493746D-01
MO Center= 2.6D-01, 3.3D-01, 1.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.899022 1 C s 43 -13.407310 2 C s
159 11.899979 6 C s 304 -11.926373 11 C s
217 -10.712835 8 C s 190 -10.415906 7 C py
160 8.105233 6 C px 10 6.824430 1 C s
213 6.751993 8 C s 155 -6.694193 6 C s
Vector 154 Occ=0.000000D+00 E= 6.565345D-01
MO Center= -1.0D+00, 6.0D-01, -1.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 26.669028 1 C s 43 -17.674602 2 C s
217 9.772866 8 C s 159 -9.328578 6 C s
44 8.159180 2 C px 188 -7.802119 7 C s
190 7.530154 7 C py 10 7.387006 1 C s
304 6.632049 11 C s 160 -5.911533 6 C px
Vector 155 Occ=0.000000D+00 E= 6.706983D-01
MO Center= 1.3D+00, 1.0D+00, 2.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 10.488231 8 C px 14 9.420953 1 C s
161 -9.274843 6 C py 184 -7.403713 7 C s
304 -7.014164 11 C s 188 6.446414 7 C s
242 6.293748 9 C s 247 -6.153285 9 C px
43 -5.493852 2 C s 277 -5.287203 10 C py
Vector 156 Occ=0.000000D+00 E= 6.734231D-01
MO Center= 6.8D-01, -3.1D-02, -4.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 12.645041 8 C s 43 12.535315 2 C s
14 -10.915746 1 C s 159 -7.341620 6 C s
189 -7.188115 7 C px 160 -6.604004 6 C px
248 -5.863811 9 C py 131 5.583794 5 C px
242 5.570944 9 C s 126 -5.502481 5 C s
Vector 157 Occ=0.000000D+00 E= 6.766840D-01
MO Center= 1.0D+00, -1.5D-01, 2.2D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.593840 1 C s 217 12.829967 8 C s
159 -9.899183 6 C s 39 -9.722659 2 C s
219 9.335958 8 C py 189 -8.886675 7 C px
126 -7.916456 5 C s 43 -7.782707 2 C s
131 7.352171 5 C px 247 7.385463 9 C px
Vector 158 Occ=0.000000D+00 E= 6.785766D-01
MO Center= 3.9D-01, 6.8D-01, -2.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 17.394446 8 C s 159 -12.760104 6 C s
213 -11.411831 8 C s 189 -9.625625 7 C px
155 6.108775 6 C s 160 -5.632221 6 C px
132 -5.443581 5 C py 219 5.428908 8 C py
39 5.219437 2 C s 275 -5.052916 10 C s
Vector 159 Occ=0.000000D+00 E= 6.928078D-01
MO Center= 1.1D+00, 4.6D-02, 2.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 14.056607 5 C s 188 10.361974 7 C s
242 9.297152 9 C s 300 9.212320 11 C s
248 -8.305956 9 C py 184 -7.772488 7 C s
43 -7.165758 2 C s 304 -7.013779 11 C s
218 -6.816550 8 C px 276 -6.537477 10 C px
Vector 160 Occ=0.000000D+00 E= 6.947230D-01
MO Center= 6.2D-01, 5.6D-01, -8.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.406023 1 C s 43 -12.618491 2 C s
155 6.817476 6 C s 44 5.547531 2 C px
213 -4.798177 8 C s 131 -4.632060 5 C px
161 4.404679 6 C py 184 -4.097376 7 C s
218 -4.062225 8 C px 217 -3.886869 8 C s
Vector 161 Occ=0.000000D+00 E= 7.025454D-01
MO Center= 7.7D-01, 7.0D-01, 2.1D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -6.340153 8 C s 155 5.797509 6 C s
126 -4.823521 5 C s 271 4.404465 10 C s
131 -4.331882 5 C px 450 4.148834 21 H s
39 -4.098710 2 C s 188 -3.802992 7 C s
300 -3.760401 11 C s 10 3.537019 1 C s
Vector 162 Occ=0.000000D+00 E= 7.092511D-01
MO Center= 9.2D-01, -2.0D-01, 3.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 16.573675 11 C s 362 -9.829676 13 O s
242 9.690048 9 C s 271 -9.696966 10 C s
184 -9.532560 7 C s 450 6.795983 21 H s
277 -5.757056 10 C py 190 -5.207285 7 C py
126 -4.471758 5 C s 217 -4.330852 8 C s
Vector 163 Occ=0.000000D+00 E= 7.190521D-01
MO Center= 1.2D+00, 6.0D-02, 1.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 18.685045 8 C s 160 -15.118538 6 C px
188 14.467811 7 C s 213 -10.655133 8 C s
304 -10.641830 11 C s 130 -10.028201 5 C s
300 -9.565246 11 C s 276 -8.819991 10 C px
159 -8.444308 6 C s 218 -8.401764 8 C px
Vector 164 Occ=0.000000D+00 E= 7.254964D-01
MO Center= 4.2D-02, 1.4D-01, -8.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.361369 2 C s 126 5.077040 5 C s
271 5.039438 10 C s 131 4.412067 5 C px
155 -4.400856 6 C s 362 4.377816 13 O s
184 3.967395 7 C s 217 3.778714 8 C s
450 -3.445824 21 H s 10 -3.412976 1 C s
Vector 165 Occ=0.000000D+00 E= 7.416182D-01
MO Center= -3.1D-01, 4.1D-02, 2.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.813561 1 C s 43 -9.135252 2 C s
304 -8.403175 11 C s 188 6.809471 7 C s
10 -6.118281 1 C s 271 5.974796 10 C s
242 -5.704598 9 C s 217 5.146924 8 C s
362 4.715052 13 O s 160 -4.456919 6 C px
Vector 166 Occ=0.000000D+00 E= 7.523256D-01
MO Center= 6.3D-01, -1.2D-01, -7.2D-03, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.803443 2 C s 131 7.219010 5 C px
271 -6.079827 10 C s 155 5.351513 6 C s
10 -4.085285 1 C s 242 -3.950667 9 C s
130 -3.769413 5 C s 159 -3.746581 6 C s
217 3.727440 8 C s 301 3.676810 11 C px
Vector 167 Occ=0.000000D+00 E= 7.559413D-01
MO Center= 1.1D+00, -7.7D-02, 1.3D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.027687 1 C s 43 -6.948696 2 C s
217 -6.204041 8 C s 271 -5.422685 10 C s
450 5.086309 21 H s 160 4.884079 6 C px
188 -3.645399 7 C s 159 2.999037 6 C s
302 3.007751 11 C py 44 2.843310 2 C px
Vector 168 Occ=0.000000D+00 E= 7.644300D-01
MO Center= 4.4D-01, -8.7D-01, 2.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 8.546485 11 C s 188 -7.845780 7 C s
14 7.707944 1 C s 302 -7.503948 11 C py
184 6.373452 7 C s 273 -6.008953 10 C py
272 -5.579199 10 C px 43 -5.411426 2 C s
243 -5.063171 9 C px 215 -4.436151 8 C py
Vector 169 Occ=0.000000D+00 E= 7.745633D-01
MO Center= -6.5D-01, 1.5D-01, 1.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 20.780770 8 C s 159 -13.877819 6 C s
10 -13.460963 1 C s 160 -13.079067 6 C px
190 9.683162 7 C py 39 8.714569 2 C s
304 8.296547 11 C s 218 -8.034240 8 C px
189 -7.611060 7 C px 219 7.479608 8 C py
Vector 170 Occ=0.000000D+00 E= 7.845106D-01
MO Center= -5.5D-01, 3.9D-01, 8.5D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 8.750425 7 C s 304 -8.242721 11 C s
126 7.930720 5 C s 242 7.926800 9 C s
271 -7.127504 10 C s 213 -5.412326 8 C s
132 -5.220438 5 C py 190 -5.244703 7 C py
276 -5.017926 10 C px 39 -4.955053 2 C s
Vector 171 Occ=0.000000D+00 E= 8.007490D-01
MO Center= 1.3D+00, 6.9D-01, 2.8D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.659664 5 C s 242 10.543201 9 C s
159 9.611119 6 C s 188 8.034015 7 C s
271 -7.986983 10 C s 304 -7.932308 11 C s
184 7.353422 7 C s 39 7.293516 2 C s
155 -7.005632 6 C s 217 -6.306902 8 C s
Vector 172 Occ=0.000000D+00 E= 8.032967D-01
MO Center= 1.0D+00, 2.9D-01, 1.6D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -10.301420 6 C s 126 9.796473 5 C s
271 -8.110876 10 C s 14 -5.777617 1 C s
188 5.506028 7 C s 184 5.444887 7 C s
159 5.244443 6 C s 247 -5.116786 9 C px
213 -4.753209 8 C s 304 -4.774333 11 C s
Vector 173 Occ=0.000000D+00 E= 8.226575D-01
MO Center= 5.9D-01, 5.9D-01, 2.1D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 17.706640 8 C s 126 13.246933 5 C s
159 -10.466964 6 C s 160 -10.444968 6 C px
101 -9.980331 4 O s 39 8.556661 2 C s
189 -8.120410 7 C px 10 -6.749903 1 C s
271 -6.734174 10 C s 14 -6.659709 1 C s
Vector 174 Occ=0.000000D+00 E= 8.407759D-01
MO Center= -4.9D-01, 8.6D-02, 5.7D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -9.553576 10 C s 101 8.833277 4 O s
217 8.660467 8 C s 160 -5.586743 6 C px
39 -5.500900 2 C s 10 4.345927 1 C s
43 -4.214614 2 C s 185 4.184367 7 C px
41 4.087363 2 C py 156 3.959583 6 C px
Vector 175 Occ=0.000000D+00 E= 8.612418D-01
MO Center= -1.1D+00, 1.5D-01, 3.0D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.161750 2 C s 14 -6.705797 1 C s
188 5.631360 7 C s 10 5.235478 1 C s
300 -4.106970 11 C s 304 -3.896814 11 C s
40 3.538388 2 C px 271 3.432879 10 C s
242 -3.187468 9 C s 450 -2.932978 21 H s
Vector 176 Occ=0.000000D+00 E= 8.664097D-01
MO Center= -5.6D-02, -3.1D-01, 1.7D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 14.582232 8 C s 188 12.117734 7 C s
304 -10.327018 11 C s 43 -10.268978 2 C s
39 -9.342544 2 C s 160 -8.956294 6 C px
362 8.913645 13 O s 301 7.322115 11 C px
10 6.926834 1 C s 300 -4.890007 11 C s
Vector 177 Occ=0.000000D+00 E= 8.746281D-01
MO Center= -1.9D+00, 4.9D-02, -9.0D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.501432 2 C s 10 5.981407 1 C s
450 5.721734 21 H s 101 -5.432599 4 O s
14 -5.291600 1 C s 362 -4.945555 13 O s
131 4.781291 5 C px 155 3.765279 6 C s
40 3.507382 2 C px 104 3.304945 4 O pz
Vector 178 Occ=0.000000D+00 E= 8.870289D-01
MO Center= -1.1D+00, 2.9D-01, -5.2D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 -8.192047 10 C px 128 8.005678 5 C py
217 6.573767 8 C s 155 -6.508515 6 C s
242 5.630061 9 C s 159 -4.924029 6 C s
304 4.593217 11 C s 300 4.504896 11 C s
160 -4.029371 6 C px 184 3.821129 7 C s
Vector 179 Occ=0.000000D+00 E= 8.920315D-01
MO Center= 3.9D-01, -4.3D-01, 2.5D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -5.359395 8 C s 155 5.245449 6 C s
14 4.894979 1 C s 159 3.826241 6 C s
160 3.813325 6 C px 271 3.684650 10 C s
126 -3.598074 5 C s 128 -3.510374 5 C py
301 3.463657 11 C px 44 3.378735 2 C px
Vector 180 Occ=0.000000D+00 E= 8.992820D-01
MO Center= 6.9D-01, 2.4D-01, 1.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 14.322698 10 C s 155 -8.311660 6 C s
300 -7.664969 11 C s 126 5.566698 5 C s
242 -5.314210 9 C s 243 5.207603 9 C px
273 -4.737827 10 C py 301 -4.715219 11 C px
131 -4.138938 5 C px 186 -4.075506 7 C py
Vector 181 Occ=0.000000D+00 E= 9.387204D-01
MO Center= 1.9D-01, 2.0D-01, 1.7D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 10.071052 8 C s 271 9.415536 10 C s
14 7.775307 1 C s 155 -7.777028 6 C s
43 -6.934951 2 C s 39 -6.548637 2 C s
128 5.853289 5 C py 188 5.370486 7 C s
101 5.338562 4 O s 160 -5.227525 6 C px
Vector 182 Occ=0.000000D+00 E= 9.558094D-01
MO Center= -8.1D-01, -4.8D-02, 8.4D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 7.398159 8 C s 188 6.519666 7 C s
160 -5.825196 6 C px 131 5.404055 5 C px
304 -4.619060 11 C s 101 -4.217976 4 O s
130 -4.058115 5 C s 276 -3.881067 10 C px
132 -3.669050 5 C py 242 3.589616 9 C s
Vector 183 Occ=0.000000D+00 E= 9.586420D-01
MO Center= 2.5D-01, 3.3D-01, 2.1D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.495289 4 O s 272 5.693029 10 C px
242 -5.615849 9 C s 14 5.385938 1 C s
243 5.088900 9 C px 128 -4.916573 5 C py
156 -4.826750 6 C px 127 4.502948 5 C px
214 -4.322236 8 C px 304 -4.203061 11 C s
Vector 184 Occ=0.000000D+00 E= 9.682790D-01
MO Center= -3.5D-01, 5.4D-01, 2.6D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.637366 5 C s 273 -7.529530 10 C py
127 6.755045 5 C px 271 -5.938491 10 C s
272 5.057065 10 C px 128 -4.895897 5 C py
188 4.396670 7 C s 362 -4.403146 13 O s
304 -3.636177 11 C s 450 3.430152 21 H s
Vector 185 Occ=0.000000D+00 E= 9.823661D-01
MO Center= 5.4D-01, 3.0D-01, 1.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -7.581575 9 C s 126 7.465995 5 C s
272 6.257592 10 C px 217 5.025714 8 C s
213 4.954622 8 C s 243 4.437872 9 C px
101 -3.995250 4 O s 188 3.775013 7 C s
160 -3.694869 6 C px 214 -3.685812 8 C px
Vector 186 Occ=0.000000D+00 E= 9.860484D-01
MO Center= -1.1D-01, 6.1D-01, 1.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.079033 5 C s 43 -7.313156 2 C s
14 6.684649 1 C s 271 -5.851852 10 C s
242 -5.426825 9 C s 128 -5.100096 5 C py
272 5.053569 10 C px 156 -4.131268 6 C px
217 4.113253 8 C s 159 -4.014048 6 C s
Vector 187 Occ=0.000000D+00 E= 1.013370D+00
MO Center= 2.1D-01, -4.1D-01, 1.5D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 10.543633 10 C px 188 7.013740 7 C s
301 -6.214362 11 C px 128 -6.091550 5 C py
101 -5.735245 4 O s 304 -5.671225 11 C s
243 5.629337 9 C px 126 5.385577 5 C s
242 -5.282662 9 C s 362 -5.258195 13 O s
Vector 188 Occ=0.000000D+00 E= 1.025696D+00
MO Center= -1.2D+00, 1.0D-01, 2.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.218087 2 C s 14 -6.843556 1 C s
39 5.033417 2 C s 300 4.491135 11 C s
126 4.364825 5 C s 101 -3.901540 4 O s
272 3.890765 10 C px 159 3.840986 6 C s
304 -3.819770 11 C s 190 -3.782331 7 C py
Vector 189 Occ=0.000000D+00 E= 1.028554D+00
MO Center= 4.4D-01, -2.4D-02, 1.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.164333 7 C s 213 -4.568232 8 C s
271 -4.534396 10 C s 300 4.159488 11 C s
242 4.023476 9 C s 214 3.665489 8 C px
155 -2.984785 6 C s 186 -2.997121 7 C py
243 -2.718309 9 C px 14 -2.397193 1 C s
Vector 190 Occ=0.000000D+00 E= 1.033504D+00
MO Center= -1.8D-01, -3.2D-01, 3.7D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 14.062395 10 C s 184 -9.954732 7 C s
126 -8.023789 5 C s 213 7.445048 8 C s
155 6.348063 6 C s 300 -6.053961 11 C s
304 -5.763406 11 C s 43 -5.490353 2 C s
242 -5.319550 9 C s 186 4.845322 7 C py
Vector 191 Occ=0.000000D+00 E= 1.036985D+00
MO Center= -2.0D-01, 2.9D-01, 7.7D-03, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 11.863052 5 C s 272 10.667104 10 C px
128 -8.690839 5 C py 242 -8.656451 9 C s
273 -8.134128 10 C py 155 6.636922 6 C s
184 -5.772725 7 C s 301 -4.237484 11 C px
243 3.639750 9 C px 186 3.535120 7 C py
Vector 192 Occ=0.000000D+00 E= 1.063930D+00
MO Center= 5.4D-01, 1.4D-01, 4.3D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.107070 5 C s 39 3.834176 2 C s
101 -3.610829 4 O s 300 -3.195243 11 C s
97 -2.595707 4 O s 155 -2.522657 6 C s
217 2.320855 8 C s 333 2.166240 12 O s
273 -2.108352 10 C py 131 1.981809 5 C px
Vector 193 Occ=0.000000D+00 E= 1.066316D+00
MO Center= 1.0D+00, -4.6D-01, 9.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 4.840998 10 C s 300 -3.695660 11 C s
217 3.226202 8 C s 101 -3.138951 4 O s
184 -2.419102 7 C s 243 2.038193 9 C px
10 2.013553 1 C s 362 1.948124 13 O s
245 1.869689 9 C pz 274 -1.863532 10 C pz
Vector 194 Occ=0.000000D+00 E= 1.081525D+00
MO Center= -9.0D-01, -2.6D-01, 1.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 5.799005 5 C px 213 4.472034 8 C s
155 3.221239 6 C s 271 -2.872420 10 C s
184 -2.840388 7 C s 272 -2.813982 10 C px
159 -2.724580 6 C s 160 -2.706104 6 C px
44 2.646418 2 C px 12 2.620420 1 C py
Vector 195 Occ=0.000000D+00 E= 1.090158D+00
MO Center= 9.3D-01, 4.0D-01, 2.3D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.423427 1 C s 43 -8.243969 2 C s
242 6.388849 9 C s 271 -6.394954 10 C s
304 -4.639035 11 C s 44 4.467167 2 C px
126 3.908149 5 C s 155 3.679809 6 C s
358 -3.445536 13 O s 329 -2.504505 12 O s
Vector 196 Occ=0.000000D+00 E= 1.095507D+00
MO Center= 1.6D-01, -9.1D-01, -1.9D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 13.804730 8 C s 242 -11.756585 9 C s
159 -9.898750 6 C s 300 9.751258 11 C s
272 8.034708 10 C px 160 -6.619934 6 C px
189 -6.397824 7 C px 219 4.746924 8 C py
273 4.413875 10 C py 243 4.214352 9 C px
Vector 197 Occ=0.000000D+00 E= 1.100788D+00
MO Center= 2.5D-01, 6.5D-01, -2.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 12.648203 5 C s 155 -7.681711 6 C s
184 6.626287 7 C s 43 -6.224309 2 C s
14 6.141680 1 C s 213 -5.469074 8 C s
271 -5.258295 10 C s 273 -3.695908 10 C py
72 -3.650198 3 O s 44 3.629081 2 C px
Vector 198 Occ=0.000000D+00 E= 1.109279D+00
MO Center= -2.9D-01, 7.6D-01, -2.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.742915 5 C s 271 -5.868855 10 C s
72 -4.452279 3 O s 217 -4.112140 8 C s
184 3.876913 7 C s 14 3.573063 1 C s
155 -3.294342 6 C s 159 3.296741 6 C s
44 2.934483 2 C px 189 2.827394 7 C px
Vector 199 Occ=0.000000D+00 E= 1.118009D+00
MO Center= -9.5D-01, 6.6D-01, -3.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.587547 5 C s 273 -6.546750 10 C py
127 5.912902 5 C px 217 -4.736306 8 C s
159 4.443841 6 C s 300 -4.457815 11 C s
72 4.314003 3 O s 304 -4.051148 11 C s
155 -3.915197 6 C s 188 3.494090 7 C s
Vector 200 Occ=0.000000D+00 E= 1.122440D+00
MO Center= -1.9D-01, 5.2D-01, -4.2D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.233002 5 C s 273 -8.595409 10 C py
271 -8.479462 10 C s 127 8.264692 5 C px
43 -7.901332 2 C s 300 -7.156759 11 C s
155 -6.678465 6 C s 14 6.479818 1 C s
157 4.305897 6 C py 362 -3.040561 13 O s
Vector 201 Occ=0.000000D+00 E= 1.135204D+00
MO Center= -1.3D-01, 1.1D-01, 3.2D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -21.923598 9 C s 213 21.259248 8 C s
184 -18.932799 7 C s 155 17.659867 6 C s
271 14.091357 10 C s 126 -10.623691 5 C s
214 -10.060344 8 C px 244 -8.455818 9 C py
186 8.338495 7 C py 127 -7.869969 5 C px
Vector 202 Occ=0.000000D+00 E= 1.142981D+00
MO Center= -5.6D-01, 1.0D+00, -3.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.954131 7 C s 10 -6.330162 1 C s
155 -6.025282 6 C s 126 5.754854 5 C s
188 4.721233 7 C s 271 -4.621411 10 C s
304 -4.030678 11 C s 213 -3.849287 8 C s
130 -3.517827 5 C s 131 3.461562 5 C px
Vector 203 Occ=0.000000D+00 E= 1.146678D+00
MO Center= -5.3D-02, -1.1D+00, -8.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -15.902067 7 C s 155 15.454826 6 C s
242 -15.248817 9 C s 213 15.027907 8 C s
271 8.485809 10 C s 126 -7.692381 5 C s
214 -7.298793 8 C px 186 6.719161 7 C py
272 5.414598 10 C px 244 -5.151310 9 C py
Vector 204 Occ=0.000000D+00 E= 1.152788D+00
MO Center= -2.7D-01, -9.1D-01, 6.8D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 10.466287 13 O s 217 8.994075 8 C s
304 8.800973 11 C s 159 -8.377447 6 C s
272 -6.437328 10 C px 126 -5.526106 5 C s
271 5.396831 10 C s 128 5.021802 5 C py
189 -4.762998 7 C px 219 4.360357 8 C py
Vector 205 Occ=0.000000D+00 E= 1.164275D+00
MO Center= 4.2D-01, -2.7D-01, -1.0D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 13.408001 11 C s 213 -11.212640 8 C s
155 -11.085610 6 C s 271 -7.947018 10 C s
242 7.853055 9 C s 126 5.721537 5 C s
214 5.349464 8 C px 43 5.193040 2 C s
184 5.151512 7 C s 273 4.588685 10 C py
Vector 206 Occ=0.000000D+00 E= 1.173632D+00
MO Center= -1.5D+00, 5.0D-01, -1.8D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 11.898629 5 C s 242 10.360074 9 C s
213 -8.767710 8 C s 155 -8.271713 6 C s
217 7.239081 8 C s 39 5.607425 2 C s
160 -4.934840 6 C px 271 -4.637644 10 C s
244 4.596453 9 C py 159 -4.268941 6 C s
Vector 207 Occ=0.000000D+00 E= 1.177717D+00
MO Center= 2.6D-01, -1.7D+00, -1.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 10.762852 6 C s 184 -8.497121 7 C s
271 7.637861 10 C s 213 7.032922 8 C s
242 -6.194400 9 C s 333 -6.157855 12 O s
217 5.478314 8 C s 305 5.346431 11 C px
362 4.857737 13 O s 159 -4.340214 6 C s
Vector 208 Occ=0.000000D+00 E= 1.190908D+00
MO Center= -4.5D-01, -4.8D-01, -1.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 15.056251 6 C s 126 -12.197019 5 C s
242 -12.140124 9 C s 213 11.437693 8 C s
184 -11.267818 7 C s 271 9.645474 10 C s
157 -6.567577 6 C py 186 6.203068 7 C py
188 -5.778463 7 C s 214 -5.046739 8 C px
Vector 209 Occ=0.000000D+00 E= 1.197948D+00
MO Center= 2.3D-01, -1.1D+00, -3.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 21.044485 9 C s 155 -19.001994 6 C s
184 16.700116 7 C s 271 -14.472191 10 C s
213 -12.705220 8 C s 126 9.807293 5 C s
127 8.298656 5 C px 272 -8.140793 10 C px
243 -7.116597 9 C px 304 6.932109 11 C s
Vector 210 Occ=0.000000D+00 E= 1.201600D+00
MO Center= 8.7D-01, -2.1D-01, 7.1D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.653593 9 C s 271 -6.656346 10 C s
184 5.881083 7 C s 213 5.034471 8 C s
155 -4.518271 6 C s 156 -4.345879 6 C px
243 -4.355839 9 C px 238 -3.722266 9 C s
273 -3.299138 10 C py 215 -3.097414 8 C py
Vector 211 Occ=0.000000D+00 E= 1.209312D+00
MO Center= -1.7D-02, -1.3D-01, -9.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -11.408196 9 C s 155 10.452054 6 C s
271 -6.519171 10 C s 272 6.463179 10 C px
128 -5.354420 5 C py 39 -5.217047 2 C s
304 -4.584732 11 C s 14 -4.533363 1 C s
43 4.427381 2 C s 126 -4.345407 5 C s
Vector 212 Occ=0.000000D+00 E= 1.221501D+00
MO Center= -1.3D+00, 6.8D-01, -2.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.372392 1 C s 43 -12.326653 2 C s
217 9.024388 8 C s 126 7.932532 5 C s
184 7.803211 7 C s 271 -6.292878 10 C s
273 -5.399749 10 C py 128 -5.223199 5 C py
159 -4.661707 6 C s 68 -4.527257 3 O s
Vector 213 Occ=0.000000D+00 E= 1.227004D+00
MO Center= 4.5D-01, 4.6D-01, 1.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 22.933543 5 C s 213 -23.036077 8 C s
184 17.642103 7 C s 273 -10.354846 10 C py
242 9.469527 9 C s 214 8.265668 8 C px
186 -8.029995 7 C py 244 7.969866 9 C py
271 -7.577812 10 C s 155 -6.910803 6 C s
Vector 214 Occ=0.000000D+00 E= 1.237421D+00
MO Center= -4.1D-01, 6.3D-01, 3.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.719553 1 C s 300 -8.593594 11 C s
126 7.796566 5 C s 43 -6.298433 2 C s
217 5.813305 8 C s 271 5.274956 10 C s
184 -4.989631 7 C s 44 4.839997 2 C px
213 -4.497395 8 C s 185 3.829410 7 C px
Vector 215 Occ=0.000000D+00 E= 1.237844D+00
MO Center= -4.7D-01, 2.2D-01, -6.9D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 25.113639 10 C s 126 -21.798990 5 C s
213 20.920642 8 C s 184 -20.509572 7 C s
155 17.807637 6 C s 242 -16.381709 9 C s
214 -9.019685 8 C px 127 -7.535361 5 C px
186 7.268118 7 C py 244 -7.253886 9 C py
Vector 216 Occ=0.000000D+00 E= 1.252325D+00
MO Center= -2.4D-01, 3.8D-01, -1.1D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 17.090447 5 C s 273 -13.739251 10 C py
300 -12.141855 11 C s 155 -9.371632 6 C s
213 -8.699009 8 C s 127 8.150671 5 C px
242 7.122913 9 C s 39 -6.958821 2 C s
302 -6.304234 11 C py 188 6.226105 7 C s
Vector 217 Occ=0.000000D+00 E= 1.269891D+00
MO Center= -4.2D-01, -1.5D-02, 3.1D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.690890 8 C s 126 5.015508 5 C s
217 -4.730067 8 C s 159 4.287641 6 C s
450 -4.204145 21 H s 10 -3.936007 1 C s
304 -3.841694 11 C s 300 -3.552788 11 C s
128 -3.414331 5 C py 188 2.997542 7 C s
Vector 218 Occ=0.000000D+00 E= 1.275468D+00
MO Center= 4.4D-01, 5.9D-01, 1.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 12.103749 7 C s 155 -8.904753 6 C s
271 -7.499419 10 C s 14 7.024385 1 C s
10 5.858781 1 C s 156 -5.670639 6 C px
188 -5.592925 7 C s 217 -5.459857 8 C s
185 -4.612996 7 C px 127 4.364942 5 C px
Vector 219 Occ=0.000000D+00 E= 1.287025D+00
MO Center= 2.1D-01, 4.6D-01, 2.2D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.270111 1 C s 242 8.096411 9 C s
217 -4.997697 8 C s 43 -4.972403 2 C s
44 4.971692 2 C px 155 -4.935685 6 C s
215 4.369078 8 C py 127 3.903219 5 C px
185 -3.798047 7 C px 39 -3.576190 2 C s
Vector 220 Occ=0.000000D+00 E= 1.299179D+00
MO Center= 1.1D-01, -3.4D-01, 1.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 14.058313 7 C s 304 -11.856799 11 C s
271 10.774906 10 C s 184 -8.319143 7 C s
128 7.009932 5 C py 277 -6.593642 10 C py
155 -5.940826 6 C s 213 5.747819 8 C s
219 -5.587865 8 C py 246 -5.565533 9 C s
Vector 221 Occ=0.000000D+00 E= 1.305253D+00
MO Center= 7.6D-01, 3.3D-01, 6.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.967754 5 C s 271 -8.778354 10 C s
39 -7.526539 2 C s 213 -7.247320 8 C s
215 7.150522 8 C py 244 6.582593 9 C py
242 5.737035 9 C s 188 5.601015 7 C s
272 5.507284 10 C px 185 -5.342701 7 C px
Vector 222 Occ=0.000000D+00 E= 1.320973D+00
MO Center= 6.3D-01, -4.0D-01, 1.5D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 20.050564 5 C s 271 -15.080205 10 C s
300 -14.929775 11 C s 217 -9.750580 8 C s
159 9.626106 6 C s 242 9.661361 9 C s
273 -8.170155 10 C py 14 -7.395902 1 C s
188 6.938984 7 C s 219 -6.083894 8 C py
Vector 223 Occ=0.000000D+00 E= 1.326176D+00
MO Center= 7.5D-01, 4.8D-01, 2.2D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 16.020200 5 C s 217 -5.902856 8 C s
271 -5.869280 10 C s 10 -4.300765 1 C s
101 -4.193062 4 O s 329 -4.136551 12 O s
159 4.062791 6 C s 128 -4.030924 5 C py
242 -3.909664 9 C s 155 -3.667800 6 C s
Vector 224 Occ=0.000000D+00 E= 1.335351D+00
MO Center= 8.7D-01, 5.2D-01, 2.7D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.161457 6 C s 184 -11.043382 7 C s
213 8.537676 8 C s 39 -6.238385 2 C s
43 -6.095966 2 C s 14 5.416459 1 C s
127 -5.040589 5 C px 128 -4.546502 5 C py
186 4.058378 7 C py 304 -3.891415 11 C s
Vector 225 Occ=0.000000D+00 E= 1.342685D+00
MO Center= 2.9D-02, 3.7D-01, 2.1D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -19.808293 10 C s 126 18.778331 5 C s
184 16.254857 7 C s 127 15.826917 5 C px
273 -12.953474 10 C py 213 -12.328022 8 C s
155 -12.040135 6 C s 39 8.108639 2 C s
97 7.718630 4 O s 156 -7.618281 6 C px
Vector 226 Occ=0.000000D+00 E= 1.355320D+00
MO Center= -1.0D+00, 6.0D-01, -3.0D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 6.346179 10 C s 39 -5.005668 2 C s
304 -4.236105 11 C s 159 4.029764 6 C s
217 -3.984068 8 C s 14 -3.673278 1 C s
131 -3.513082 5 C px 127 -3.476854 5 C px
126 -3.395974 5 C s 10 -3.129177 1 C s
Vector 227 Occ=0.000000D+00 E= 1.357756D+00
MO Center= 9.1D-01, 5.2D-01, 1.5D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.252331 7 C s 188 -4.674927 7 C s
156 -4.088412 6 C px 97 -4.049259 4 O s
217 -3.973909 8 C s 213 3.922762 8 C s
304 3.838807 11 C s 155 3.705690 6 C s
242 -3.406560 9 C s 244 -3.288612 9 C py
Vector 228 Occ=0.000000D+00 E= 1.366460D+00
MO Center= 1.4D+00, 6.1D-01, 3.3D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -11.928243 9 C s 213 11.626092 8 C s
155 -7.530358 6 C s 14 -6.117587 1 C s
43 5.373748 2 C s 244 -5.236536 9 C py
10 -4.881009 1 C s 300 4.569995 11 C s
215 -3.785621 8 C py 39 -3.746325 2 C s
Vector 229 Occ=0.000000D+00 E= 1.374198D+00
MO Center= 7.3D-01, 4.9D-01, 1.4D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 11.136209 10 C s 155 -5.951606 6 C s
300 -5.203384 11 C s 156 -4.689323 6 C px
39 4.453254 2 C s 185 -4.431462 7 C px
217 -3.799063 8 C s 242 -3.615865 9 C s
184 3.454362 7 C s 159 3.225714 6 C s
Vector 230 Occ=0.000000D+00 E= 1.385635D+00
MO Center= 7.8D-01, 6.3D-02, 1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 10.332071 7 C s 215 10.025292 8 C py
213 -9.691033 8 C s 185 -9.590700 7 C px
156 -9.180194 6 C px 244 8.397443 9 C py
242 8.148082 9 C s 273 -8.097586 10 C py
217 -7.528815 8 C s 159 6.681075 6 C s
Vector 231 Occ=0.000000D+00 E= 1.401668D+00
MO Center= 4.4D-01, 2.0D-01, 1.4D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 19.420882 10 C s 242 -13.836805 9 C s
155 -13.291805 6 C s 126 7.784410 5 C s
217 -7.089384 8 C s 243 6.490526 9 C px
273 6.168818 10 C py 101 -5.538612 4 O s
128 5.425549 5 C py 188 -5.153681 7 C s
Vector 232 Occ=0.000000D+00 E= 1.410472D+00
MO Center= 8.3D-02, -1.1D-02, 9.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.344477 7 C s 39 -7.043855 2 C s
128 -4.604501 5 C py 188 -4.356650 7 C s
271 4.348655 10 C s 272 4.137536 10 C px
14 4.004636 1 C s 248 3.634551 9 C py
217 -3.511079 8 C s 180 -3.251863 7 C s
Vector 233 Occ=0.000000D+00 E= 1.417732D+00
MO Center= -4.1D-01, 9.2D-01, -9.8D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 13.178620 8 C s 155 11.631479 6 C s
242 -11.275438 9 C s 39 8.527005 2 C s
184 -6.768394 7 C s 186 6.487732 7 C py
128 -6.117281 5 C py 272 5.712052 10 C px
43 -5.282478 2 C s 157 -5.227967 6 C py
Vector 234 Occ=0.000000D+00 E= 1.424771D+00
MO Center= 2.6D-01, -8.2D-02, 4.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 12.743886 8 C s 242 -11.894534 9 C s
126 10.878788 5 C s 184 -10.352283 7 C s
214 -5.656435 8 C px 272 4.486704 10 C px
39 -3.565507 2 C s 186 3.428503 7 C py
218 -3.091442 8 C px 273 -3.009466 10 C py
Vector 235 Occ=0.000000D+00 E= 1.432135D+00
MO Center= -1.4D+00, 7.6D-01, 2.6D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 7.257491 8 C s 271 -5.959475 10 C s
10 5.313156 1 C s 272 -5.263026 10 C px
14 5.168323 1 C s 126 4.796754 5 C s
184 -3.789572 7 C s 358 3.222115 13 O s
243 -3.188262 9 C px 39 -3.048929 2 C s
Vector 236 Occ=0.000000D+00 E= 1.434393D+00
MO Center= -1.6D+00, 4.8D-01, 5.5D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -9.424446 8 C s 184 8.805665 7 C s
271 7.180329 10 C s 273 5.560523 10 C py
217 4.939118 8 C s 127 -4.902512 5 C px
128 4.358527 5 C py 97 -4.217849 4 O s
186 -3.919925 7 C py 215 -3.916764 8 C py
Vector 237 Occ=0.000000D+00 E= 1.444010D+00
MO Center= 7.6D-01, 4.4D-01, 1.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.544254 6 C s 184 -7.124061 7 C s
242 -5.988434 9 C s 218 -5.789533 8 C px
43 -5.655095 2 C s 156 5.489042 6 C px
185 5.512944 7 C px 14 4.612545 1 C s
213 -4.187735 8 C s 217 4.167869 8 C s
Vector 238 Occ=0.000000D+00 E= 1.452557D+00
MO Center= -5.5D-01, 3.1D-01, 1.5D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 11.900280 8 C s 242 -9.505533 9 C s
39 -8.921254 2 C s 43 -8.363282 2 C s
14 8.115254 1 C s 271 7.767572 10 C s
300 -7.153541 11 C s 159 -6.705545 6 C s
213 6.188541 8 C s 272 6.027135 10 C px
Vector 239 Occ=0.000000D+00 E= 1.456314D+00
MO Center= -1.0D+00, 6.2D-01, 1.1D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 7.865261 9 C s 272 -6.507116 10 C px
43 -6.453207 2 C s 39 -6.398025 2 C s
300 6.282942 11 C s 14 5.286738 1 C s
10 4.697054 1 C s 127 -3.947382 5 C px
128 3.860381 5 C py 243 -3.828205 9 C px
Vector 240 Occ=0.000000D+00 E= 1.468289D+00
MO Center= -1.6D+00, 7.2D-01, -9.3D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 7.248463 10 C s 68 6.323721 3 O s
242 -4.612087 9 C s 40 -4.404830 2 C px
6 -4.247738 1 C s 304 4.137607 11 C s
215 -3.908770 8 C py 126 3.881314 5 C s
10 3.683302 1 C s 29 -3.459540 1 C dzz
Vector 241 Occ=0.000000D+00 E= 1.483094D+00
MO Center= 1.6D-01, 4.2D-01, 1.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 7.497808 9 C s 128 -6.929631 5 C py
39 -6.389715 2 C s 271 -6.389626 10 C s
184 -6.190632 7 C s 126 -5.475635 5 C s
215 5.127060 8 C py 156 -4.596966 6 C px
157 -4.234859 6 C py 185 -4.244904 7 C px
Vector 242 Occ=0.000000D+00 E= 1.517133D+00
MO Center= 4.1D-01, 6.3D-01, 2.6D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 29.338072 5 C s 271 -25.463722 10 C s
155 -23.377582 6 C s 242 14.401883 9 C s
184 12.339375 7 C s 213 -10.405574 8 C s
304 -8.887019 11 C s 188 8.607445 7 C s
159 8.319942 6 C s 190 -7.646859 7 C py
Vector 243 Occ=0.000000D+00 E= 1.519883D+00
MO Center= 3.4D-02, 5.7D-01, -4.1D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 14.369130 5 C s 271 -12.960790 10 C s
300 11.600042 11 C s 39 11.112633 2 C s
14 -10.585505 1 C s 242 8.652061 9 C s
155 -8.418333 6 C s 43 8.208465 2 C s
101 -7.430245 4 O s 10 -6.149138 1 C s
Vector 244 Occ=0.000000D+00 E= 1.524313D+00
MO Center= 9.4D-01, 1.4D+00, 3.2D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 12.620165 7 C s 155 -11.161304 6 C s
213 -10.689895 8 C s 126 9.741668 5 C s
271 -7.011772 10 C s 272 6.552333 10 C px
128 -5.784414 5 C py 304 4.925503 11 C s
39 4.557670 2 C s 131 -4.141814 5 C px
Vector 245 Occ=0.000000D+00 E= 1.545677D+00
MO Center= 2.1D-01, -3.1D-01, 5.9D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 18.513375 5 C s 271 -11.342665 10 C s
300 9.585639 11 C s 273 -7.058705 10 C py
128 -6.713992 5 C py 362 -6.629017 13 O s
10 -6.363753 1 C s 272 6.149123 10 C px
301 -5.269671 11 C px 329 5.202140 12 O s
Vector 246 Occ=0.000000D+00 E= 1.554758D+00
MO Center= -1.5D-01, -8.3D-02, -1.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 20.765141 5 C s 271 -18.504813 10 C s
242 16.493145 9 C s 213 -12.226256 8 C s
155 -11.625108 6 C s 273 -11.232717 10 C py
184 11.049420 7 C s 127 10.954662 5 C px
10 8.863119 1 C s 14 6.003098 1 C s
Vector 247 Occ=0.000000D+00 E= 1.561237D+00
MO Center= 2.1D-01, 6.4D-01, 8.3D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 11.616382 5 C s 271 -10.365544 10 C s
188 9.453281 7 C s 272 9.479191 10 C px
304 -7.829754 11 C s 128 -6.614863 5 C py
39 6.331538 2 C s 10 -6.134609 1 C s
160 -5.760118 6 C px 217 5.657366 8 C s
Vector 248 Occ=0.000000D+00 E= 1.566427D+00
MO Center= -1.4D+00, 4.0D-01, 2.7D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.879965 1 C s 43 -10.609064 2 C s
155 10.127186 6 C s 217 9.723101 8 C s
272 7.761366 10 C px 128 -7.542307 5 C py
159 -6.533196 6 C s 160 -5.504801 6 C px
127 -4.246077 5 C px 131 4.021411 5 C px
Vector 249 Occ=0.000000D+00 E= 1.587479D+00
MO Center= 3.9D-01, -4.0D-01, 1.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 15.570572 9 C s 217 15.205038 8 C s
213 -11.391068 8 C s 273 10.940813 10 C py
159 -10.571388 6 C s 160 -9.553462 6 C px
184 8.597478 7 C s 14 -7.890493 1 C s
128 6.918356 5 C py 127 -6.759117 5 C px
Vector 250 Occ=0.000000D+00 E= 1.606026D+00
MO Center= -9.6D-01, 4.8D-02, 7.0D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 14.209423 10 C px 128 -12.352974 5 C py
126 11.686191 5 C s 242 -8.212389 9 C s
39 -8.055149 2 C s 273 -7.997677 10 C py
14 -7.537459 1 C s 271 -7.344155 10 C s
243 6.561460 9 C px 217 -6.200078 8 C s
Vector 251 Occ=0.000000D+00 E= 1.632768D+00
MO Center= -4.9D-01, -4.3D-01, -1.7D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 18.123225 6 C s 126 -14.328048 5 C s
184 -12.912529 7 C s 242 -12.573443 9 C s
213 10.796423 8 C s 271 8.231869 10 C s
10 8.014509 1 C s 127 -7.961335 5 C px
97 -7.425846 4 O s 272 6.407395 10 C px
Vector 252 Occ=0.000000D+00 E= 1.645904D+00
MO Center= 2.8D-01, -8.8D-01, -1.1D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.309226 1 C s 271 -4.547166 10 C s
300 4.426281 11 C s 97 -3.319461 4 O s
184 -3.296171 7 C s 329 3.153973 12 O s
101 -2.931447 4 O s 40 2.833387 2 C px
302 2.648743 11 C py 14 -2.399602 1 C s
Vector 253 Occ=0.000000D+00 E= 1.657040D+00
MO Center= 1.0D+00, -9.3D-01, -5.6D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 10.483785 10 C px 242 -9.187760 9 C s
271 8.794142 10 C s 128 -8.727188 5 C py
243 7.578624 9 C px 155 7.401732 6 C s
126 -5.974085 5 C s 300 -5.543114 11 C s
157 -5.434662 6 C py 213 5.159141 8 C s
Vector 254 Occ=0.000000D+00 E= 1.675864D+00
MO Center= 4.8D-01, 4.0D-01, 1.6D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.108411 5 C s 271 -10.973171 10 C s
272 7.198394 10 C px 128 -5.490209 5 C py
302 4.866796 11 C py 10 -3.710501 1 C s
184 3.576303 7 C s 39 3.407122 2 C s
329 3.149103 12 O s 242 -2.846868 9 C s
Vector 255 Occ=0.000000D+00 E= 1.691554D+00
MO Center= 9.3D-01, 5.4D-01, 2.6D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
273 7.516888 10 C py 128 5.122583 5 C py
14 -5.093659 1 C s 43 5.060740 2 C s
127 -4.888647 5 C px 271 4.461151 10 C s
156 4.409220 6 C px 126 -4.249572 5 C s
300 4.243255 11 C s 185 2.923178 7 C px
Vector 256 Occ=0.000000D+00 E= 1.711139D+00
MO Center= -1.1D+00, 4.1D-01, -6.7D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.355221 2 C s 126 7.012344 5 C s
101 -6.811319 4 O s 10 -6.073477 1 C s
35 -4.896378 2 C s 304 -4.849932 11 C s
6 4.814508 1 C s 188 4.679519 7 C s
14 3.940053 1 C s 68 3.822025 3 O s
Vector 257 Occ=0.000000D+00 E= 1.732333D+00
MO Center= -6.5D-01, 2.1D-01, 2.0D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 11.547768 5 C s 271 -8.750901 10 C s
184 6.690568 7 C s 217 6.717949 8 C s
155 -6.267807 6 C s 160 -6.099489 6 C px
242 5.464809 9 C s 39 4.847933 2 C s
127 4.522206 5 C px 188 4.489050 7 C s
Vector 258 Occ=0.000000D+00 E= 1.770361D+00
MO Center= 6.9D-01, 5.9D-01, 2.2D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 -5.762343 5 C px 39 5.533784 2 C s
273 4.766986 10 C py 101 -4.556188 4 O s
97 -4.165481 4 O s 155 3.596202 6 C s
14 -3.531166 1 C s 43 3.410355 2 C s
300 2.862604 11 C s 98 -2.780976 4 O px
Vector 259 Occ=0.000000D+00 E= 1.785743D+00
MO Center= -6.3D-01, -2.1D-01, -8.1D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 4.064112 10 C s 43 -2.986769 2 C s
155 2.525967 6 C s 128 2.377429 5 C py
10 2.278948 1 C s 169 -2.036555 6 C dxx
14 1.962630 1 C s 101 -1.940696 4 O s
213 1.802786 8 C s 304 -1.720070 11 C s
Vector 260 Occ=0.000000D+00 E= 1.830696D+00
MO Center= -1.0D+00, 7.3D-01, -3.2D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 5.718089 9 C s 272 -5.106474 10 C px
128 4.040062 5 C py 271 -3.310588 10 C s
243 -2.844018 9 C px 126 2.808420 5 C s
39 -2.732463 2 C s 301 2.422864 11 C px
14 2.357711 1 C s 6 -2.343969 1 C s
Vector 261 Occ=0.000000D+00 E= 1.855900D+00
MO Center= -2.8D-01, -1.1D+00, -9.4D-03, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.081940 5 C s 155 -4.620634 6 C s
128 4.460536 5 C py 217 3.920573 8 C s
39 3.288209 2 C s 157 3.166872 6 C py
159 -2.922482 6 C s 14 -2.806073 1 C s
300 2.804779 11 C s 362 -2.785145 13 O s
Vector 262 Occ=0.000000D+00 E= 1.890916D+00
MO Center= -6.1D-01, -2.9D-01, -2.6D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.281091 4 O s 217 5.238522 8 C s
126 -4.382509 5 C s 160 -3.914556 6 C px
450 -3.794732 21 H s 188 3.726646 7 C s
271 3.553640 10 C s 362 3.500147 13 O s
300 -3.300343 11 C s 43 -3.142967 2 C s
Vector 263 Occ=0.000000D+00 E= 1.927669D+00
MO Center= 1.6D+00, 1.9D-01, 2.5D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 7.226726 10 C px 128 -6.190528 5 C py
126 5.975763 5 C s 273 -4.634324 10 C py
185 -4.269426 7 C px 242 -4.257884 9 C s
271 -4.196036 10 C s 156 -4.081752 6 C px
213 4.089889 8 C s 243 3.956438 9 C px
Vector 264 Occ=0.000000D+00 E= 1.956670D+00
MO Center= 7.4D-01, -3.8D-01, -6.3D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 5.707981 9 C s 215 3.516726 8 C py
273 -3.411917 10 C py 185 -3.174984 7 C px
228 3.035183 8 C dxy 213 -2.985420 8 C s
155 -2.827166 6 C s 244 2.581001 9 C py
317 -2.444179 11 C dyy 314 -2.376401 11 C dxx
Vector 265 Occ=0.000000D+00 E= 1.983028D+00
MO Center= 1.2D+00, -6.1D-01, 1.0D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 8.085546 9 C s 213 -5.645369 8 C s
271 -5.466776 10 C s 257 5.393544 9 C dxy
286 4.107211 10 C dxy 273 -3.479920 10 C py
228 3.248077 8 C dxy 126 3.122429 5 C s
244 3.095036 9 C py 230 -2.663378 8 C dyy
Vector 266 Occ=0.000000D+00 E= 2.026594D+00
MO Center= 1.5D+00, 1.4D+00, 4.4D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 13.136171 7 C s 155 -10.432474 6 C s
213 -9.976513 8 C s 242 8.000453 9 C s
199 -5.988262 7 C dxy 127 5.231170 5 C px
170 -5.117433 6 C dxy 214 5.120198 8 C px
156 -4.728959 6 C px 272 -4.706479 10 C px
Vector 267 Occ=0.000000D+00 E= 2.040851D+00
MO Center= 1.6D+00, -1.3D-01, 1.0D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 5.100447 8 C s 286 3.247957 10 C dxy
159 -2.952268 6 C s 213 2.955426 8 C s
155 -2.884063 6 C s 256 -2.649260 9 C dxx
257 2.338200 9 C dxy 160 -2.266067 6 C px
230 2.169508 8 C dyy 128 2.124361 5 C py
Vector 268 Occ=0.000000D+00 E= 2.043192D+00
MO Center= -9.5D-01, 8.2D-01, -2.0D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.237560 6 C s 128 -4.920627 5 C py
242 -4.903752 9 C s 213 4.662321 8 C s
126 -3.708965 5 C s 272 3.726021 10 C px
157 -3.228502 6 C py 184 -3.108177 7 C s
304 -2.971075 11 C s 186 2.312811 7 C py
Vector 269 Occ=0.000000D+00 E= 2.076028D+00
MO Center= -1.0D+00, -2.0D-01, -2.2D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 1.990063 10 C dxx 271 1.874113 10 C s
213 1.715990 8 C s 143 -1.628890 5 C dyy
362 -1.571199 13 O s 128 1.459980 5 C py
242 -1.447737 9 C s 101 1.406865 4 O s
316 1.385919 11 C dxz 379 1.303172 14 H s
Vector 270 Occ=0.000000D+00 E= 2.092834D+00
MO Center= 3.8D-01, -5.8D-01, 1.6D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 8.414508 6 C s 213 7.438736 8 C s
184 -7.329454 7 C s 242 -7.023131 9 C s
300 6.080714 11 C s 127 -5.173625 5 C px
288 4.523905 10 C dyy 238 -4.490906 9 C s
285 4.464220 10 C dxx 272 4.382712 10 C px
Vector 271 Occ=0.000000D+00 E= 2.125689D+00
MO Center= -1.1D+00, 2.1D-01, -3.2D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.158875 8 C s 97 4.896728 4 O s
160 -4.115144 6 C px 101 3.573417 4 O s
159 -3.377537 6 C s 10 -3.280510 1 C s
188 2.695022 7 C s 54 2.666645 2 C dxy
99 2.392642 4 O py 126 2.383323 5 C s
Vector 272 Occ=0.000000D+00 E= 2.164791D+00
MO Center= -2.9D-01, -6.1D-01, 1.5D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
273 4.812283 10 C py 271 4.673038 10 C s
128 4.581779 5 C py 439 4.137014 20 H s
288 4.097518 10 C dyy 127 -3.878117 5 C px
259 -3.836234 9 C dyy 126 -3.542946 5 C s
227 3.218689 8 C dxx 140 -2.953546 5 C dxx
Vector 273 Occ=0.000000D+00 E= 2.202587D+00
MO Center= 2.6D-01, -1.8D+00, -1.2D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 3.291554 11 C s 97 3.060913 4 O s
273 2.994677 10 C py 127 -2.388019 5 C px
131 -2.361376 5 C px 140 -2.251985 5 C dxx
172 2.201031 6 C dyy 288 2.140699 10 C dyy
122 -2.125016 5 C s 40 -2.112214 2 C px
Vector 274 Occ=0.000000D+00 E= 2.210005D+00
MO Center= 3.7D-01, 3.7D-01, 2.9D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 5.634374 6 C s 180 -5.545402 7 C s
409 -5.391587 17 H s 169 5.328843 6 C dxx
201 -5.087319 7 C dyy 419 4.897409 18 H s
172 4.697770 6 C dyy 97 4.637694 4 O s
126 3.980976 5 C s 257 -3.968717 9 C dxy
Vector 275 Occ=0.000000D+00 E= 2.272333D+00
MO Center= 7.9D-01, 3.7D-01, 3.3D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 10.148058 8 C dxx 429 -9.050333 19 H s
209 7.492449 8 C s 439 6.640965 20 H s
259 -6.219801 9 C dyy 238 -5.519362 9 C s
201 -5.437903 7 C dyy 419 4.908310 18 H s
180 -4.853355 7 C s 213 -4.668019 8 C s
Vector 276 Occ=0.000000D+00 E= 2.292070D+00
MO Center= 2.9D-02, 4.3D-02, 2.1D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
419 -7.008964 18 H s 201 6.769780 7 C dyy
227 -6.324520 8 C dxx 180 5.800404 7 C s
429 5.431187 19 H s 43 5.316392 2 C s
209 -4.967508 8 C s 199 4.640166 7 C dxy
14 -4.415982 1 C s 151 -4.419388 6 C s
Vector 277 Occ=0.000000D+00 E= 2.379801D+00
MO Center= 5.0D-01, -2.7D-01, 2.4D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 10.899704 6 C dxy 419 -9.916154 18 H s
184 -9.480059 7 C s 199 9.405562 7 C dxy
409 8.948059 17 H s 227 -8.447385 8 C dxx
429 8.227638 19 H s 201 7.757816 7 C dyy
213 7.283116 8 C s 257 -7.024733 9 C dxy
Vector 278 Occ=0.000000D+00 E= 2.398877D+00
MO Center= -3.8D-01, -1.3D+00, 8.8D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 11.496494 13 O s 449 -6.101908 21 H s
97 -4.959649 4 O s 360 4.723287 13 O py
242 4.635557 9 C s 213 -3.706133 8 C s
271 3.603248 10 C s 439 3.536031 20 H s
227 3.222002 8 C dxx 429 -3.179740 19 H s
Vector 279 Occ=0.000000D+00 E= 2.455278D+00
MO Center= -4.3D-01, -3.0D-01, 1.5D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.188927 5 C s 213 -7.243277 8 C s
184 7.171310 7 C s 170 -6.453336 6 C dxy
199 -5.505115 7 C dxy 419 5.270741 18 H s
257 5.113690 9 C dxy 155 -5.035584 6 C s
429 -4.885076 19 H s 409 -4.804244 17 H s
Vector 280 Occ=0.000000D+00 E= 2.478694D+00
MO Center= -1.3D-01, -8.9D-01, 1.3D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 5.884161 9 C dxy 286 5.807899 10 C dxy
358 4.602076 13 O s 242 3.661540 9 C s
439 3.535406 20 H s 14 3.336799 1 C s
126 -3.323763 5 C s 301 2.680031 11 C px
97 2.609105 4 O s 98 2.591833 4 O px
Vector 281 Occ=0.000000D+00 E= 2.507325D+00
MO Center= -1.1D+00, 4.0D-01, -6.0D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.304250 4 O s 155 -8.799256 6 C s
358 7.392024 13 O s 127 6.454397 5 C px
170 -5.271138 6 C dxy 184 5.100229 7 C s
409 -5.099959 17 H s 242 5.037944 9 C s
273 -4.667286 10 C py 140 -4.295843 5 C dxx
Vector 282 Occ=0.000000D+00 E= 2.587334D+00
MO Center= -6.4D-01, 3.8D-01, -7.0D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.482319 3 O s 329 5.328324 12 O s
242 4.446231 9 C s 213 -3.785630 8 C s
217 -3.734297 8 C s 227 3.414718 8 C dxx
184 3.352487 7 C s 155 -3.095354 6 C s
35 -3.079275 2 C s 238 -3.086917 9 C s
Vector 283 Occ=0.000000D+00 E= 2.618165D+00
MO Center= 1.1D-01, -1.0D+00, -4.8D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 8.975131 12 O s 68 -6.706528 3 O s
43 -4.865105 2 C s 126 4.525330 5 C s
213 -4.007792 8 C s 14 3.970402 1 C s
227 3.759461 8 C dxx 302 3.751201 11 C py
439 3.644579 20 H s 257 3.437488 9 C dxy
Vector 284 Occ=0.000000D+00 E= 2.635207D+00
MO Center= -1.3D+00, 6.1D-01, -1.9D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.291453 3 O s 155 3.318539 6 C s
358 -3.169206 13 O s 14 3.126038 1 C s
170 2.921456 6 C dxy 272 2.867652 10 C px
242 -2.836371 9 C s 141 2.809424 5 C dxy
140 2.526104 5 C dxx 409 2.481265 17 H s
Vector 285 Occ=0.000000D+00 E= 2.666038D+00
MO Center= 5.9D-01, -9.2D-01, -8.2D-03, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 5.910909 12 O s 126 4.102216 5 C s
314 -3.453727 11 C dxx 217 3.166505 8 C s
140 -3.116291 5 C dxx 296 -2.854118 11 C s
331 2.716722 12 O py 159 -2.443633 6 C s
242 -2.413286 9 C s 301 -2.325187 11 C px
Vector 286 Occ=0.000000D+00 E= 2.684264D+00
MO Center= 1.4D+00, -2.5D-01, 1.3D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 -2.626684 12 O s 217 -2.528187 8 C s
14 2.473200 1 C s 314 2.315764 11 C dxx
126 -2.292434 5 C s 286 2.088154 10 C dxy
44 1.838225 2 C px 257 1.776063 9 C dxy
429 -1.724222 19 H s 302 -1.712272 11 C py
Vector 287 Occ=0.000000D+00 E= 2.710793D+00
MO Center= -4.6D-01, -1.1D+00, 7.0D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
450 4.221813 21 H s 315 -4.176852 11 C dxy
304 4.121431 11 C s 362 -3.741786 13 O s
188 -3.292135 7 C s 449 -2.805071 21 H s
68 2.419202 3 O s 285 -2.178148 10 C dxx
141 2.123202 5 C dxy 242 -2.007223 9 C s
Vector 288 Occ=0.000000D+00 E= 2.778198D+00
MO Center= -2.4D+00, 2.3D-01, 1.2D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 3.027315 8 C s 358 -2.868633 13 O s
304 -2.827455 11 C s 379 -2.749819 14 H s
188 2.676302 7 C s 362 2.577421 13 O s
131 2.378598 5 C px 130 -2.099253 5 C s
160 -1.950089 6 C px 389 1.946196 15 H s
Vector 289 Occ=0.000000D+00 E= 2.825432D+00
MO Center= 1.8D+00, 1.0D+00, 3.4D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 1.912864 8 C s 159 -1.260537 6 C s
160 -1.266748 6 C px 183 -1.164659 7 C pz
39 -1.068709 2 C s 179 0.869508 7 C pz
241 0.863250 9 C pz 161 -0.809035 6 C py
131 0.802468 5 C px 189 -0.779387 7 C px
Vector 290 Occ=0.000000D+00 E= 2.835375D+00
MO Center= -1.8D-01, 6.1D-01, -5.7D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 5.801103 8 C s 159 -4.075101 6 C s
14 3.592201 1 C s 160 -3.249450 6 C px
131 3.168968 5 C px 97 -2.972596 4 O s
43 -2.474911 2 C s 399 -2.398716 16 H s
189 -2.352852 7 C px 130 -2.198248 5 C s
Vector 291 Occ=0.000000D+00 E= 2.844704D+00
MO Center= -3.4D-01, 8.0D-01, -1.9D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.803119 8 C s 159 -4.714423 6 C s
43 -3.873132 2 C s 160 -3.503098 6 C px
189 -2.915699 7 C px 399 -2.759778 16 H s
14 2.623479 1 C s 190 2.543120 7 C py
161 -2.136644 6 C py 213 2.053925 8 C s
Vector 292 Occ=0.000000D+00 E= 2.864339D+00
MO Center= 4.4D-01, -3.8D-01, 2.0D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 3.750179 8 C s 43 -3.340400 2 C s
14 3.198747 1 C s 358 2.752170 13 O s
450 -2.361000 21 H s 155 2.272132 6 C s
188 2.205182 7 C s 429 2.100787 19 H s
304 -2.044155 11 C s 273 -1.891428 10 C py
Vector 293 Occ=0.000000D+00 E= 2.871069D+00
MO Center= 1.7D+00, 9.0D-01, 2.7D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 4.589347 8 C s 188 4.482179 7 C s
97 -3.618087 4 O s 271 3.380156 10 C s
429 3.152423 19 H s 304 -3.121866 11 C s
127 -2.881126 5 C px 419 2.630077 18 H s
409 2.480066 17 H s 160 -2.328528 6 C px
Vector 294 Occ=0.000000D+00 E= 2.898465D+00
MO Center= -2.2D-01, -7.1D-01, 1.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
450 3.080295 21 H s 39 -2.257167 2 C s
14 -2.147294 1 C s 217 -2.151375 8 C s
101 2.124121 4 O s 358 -2.092889 13 O s
126 -1.930755 5 C s 188 -1.936363 7 C s
399 -1.599340 16 H s 304 1.429231 11 C s
Vector 295 Occ=0.000000D+00 E= 2.912748D+00
MO Center= -9.9D-01, 5.7D-01, -2.1D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
450 2.189750 21 H s 188 -1.821853 7 C s
217 -1.628562 8 C s 271 -1.560228 10 C s
126 1.542488 5 C s 97 1.499395 4 O s
304 1.471325 11 C s 43 1.461840 2 C s
160 1.448749 6 C px 103 1.293130 4 O py
Vector 296 Occ=0.000000D+00 E= 2.929727D+00
MO Center= 2.0D-01, -4.1D-01, -5.4D-03, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 5.145719 8 C s 160 -3.257496 6 C px
188 2.752053 7 C s 155 2.694062 6 C s
159 -2.447914 6 C s 14 2.423439 1 C s
101 2.404486 4 O s 131 2.343365 5 C px
130 -2.104658 5 C s 39 -2.089928 2 C s
Vector 297 Occ=0.000000D+00 E= 2.974809D+00
MO Center= -1.2D+00, 3.2D-01, -1.3D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.450635 1 C s 43 -5.311311 2 C s
97 -2.901727 4 O s 39 2.541948 2 C s
44 2.285693 2 C px 68 -2.162448 3 O s
389 1.998642 15 H s 399 1.954787 16 H s
6 -1.753640 1 C s 188 -1.503095 7 C s
Vector 298 Occ=0.000000D+00 E= 2.989233D+00
MO Center= -4.9D-01, 3.0D-01, 1.6D-03, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.174966 2 C s 14 -6.507737 1 C s
131 2.477264 5 C px 68 2.215450 3 O s
184 -2.165627 7 C s 419 -2.111461 18 H s
188 1.841946 7 C s 130 -1.709157 5 C s
6 1.588532 1 C s 213 1.455459 8 C s
Vector 299 Occ=0.000000D+00 E= 3.001574D+00
MO Center= 1.5D+00, 5.9D-01, 2.8D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 5.162455 10 C s 126 -4.294375 5 C s
273 3.250944 10 C py 127 -3.088995 5 C px
429 -2.893543 19 H s 419 2.778066 18 H s
409 2.720972 17 H s 439 -2.509508 20 H s
156 2.342015 6 C px 244 -2.315274 9 C py
Vector 300 Occ=0.000000D+00 E= 3.066095D+00
MO Center= 1.4D+00, 7.2D-01, 2.9D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.763101 6 C s 242 3.511350 9 C s
409 2.807741 17 H s 244 2.781234 9 C py
184 -2.659492 7 C s 97 2.640032 4 O s
157 -2.250175 6 C py 273 -2.253835 10 C py
271 -1.993405 10 C s 156 1.919685 6 C px
Vector 301 Occ=0.000000D+00 E= 3.087085D+00
MO Center= -2.7D-01, 6.2D-01, 7.6D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.299289 5 C s 217 5.270106 8 C s
97 4.803675 4 O s 155 -4.738632 6 C s
68 -3.947373 3 O s 184 3.616648 7 C s
188 3.247758 7 C s 160 -3.166333 6 C px
10 -3.047060 1 C s 101 -2.900262 4 O s
Vector 302 Occ=0.000000D+00 E= 3.092098D+00
MO Center= 9.9D-01, 4.3D-01, 2.6D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 4.987852 9 C s 213 -3.648244 8 C s
439 3.507190 20 H s 155 3.350182 6 C s
217 -3.077404 8 C s 244 2.849654 9 C py
409 2.601576 17 H s 429 -2.531059 19 H s
214 2.466506 8 C px 157 -2.375158 6 C py
Vector 303 Occ=0.000000D+00 E= 3.130218D+00
MO Center= -1.1D+00, 9.6D-01, -2.0D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.106665 3 O s 72 -3.420159 3 O s
10 -2.922067 1 C s 43 2.750912 2 C s
379 2.682567 14 H s 389 2.658470 15 H s
39 2.057661 2 C s 217 1.934541 8 C s
242 1.465969 9 C s 184 1.427703 7 C s
Vector 304 Occ=0.000000D+00 E= 3.138254D+00
MO Center= -1.6D-02, 7.4D-01, 6.3D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.607376 4 O s 39 -2.208816 2 C s
68 1.872823 3 O s 155 -1.723949 6 C s
131 -1.699927 5 C px 43 -1.604268 2 C s
379 1.575803 14 H s 72 -1.389406 3 O s
101 1.250585 4 O s 127 1.193921 5 C px
Vector 305 Occ=0.000000D+00 E= 3.156048D+00
MO Center= -2.7D+00, 6.1D-01, -5.3D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
389 2.539422 15 H s 155 1.771934 6 C s
213 1.673144 8 C s 39 -1.101329 2 C s
27 -1.082877 1 C dyy 242 -1.075905 9 C s
379 -1.050548 14 H s 128 -1.023959 5 C py
10 -0.996567 1 C s 272 0.973441 10 C px
Vector 306 Occ=0.000000D+00 E= 3.162947D+00
MO Center= 3.8D-01, 3.7D-01, 2.1D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.491671 5 C s 97 5.998627 4 O s
242 5.520353 9 C s 155 -5.157944 6 C s
213 -4.584054 8 C s 271 -3.806957 10 C s
184 3.741449 7 C s 127 2.600789 5 C px
68 -2.562154 3 O s 101 -2.397816 4 O s
Vector 307 Occ=0.000000D+00 E= 3.175177D+00
MO Center= 1.3D+00, 5.8D-01, 2.5D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.293276 5 C s 68 -1.646749 3 O s
43 -1.588560 2 C s 273 -1.231526 10 C py
131 -1.201205 5 C px 242 1.128246 9 C s
213 -1.098394 8 C s 101 -1.043792 4 O s
155 -1.046143 6 C s 127 0.983398 5 C px
Vector 308 Occ=0.000000D+00 E= 3.185232D+00
MO Center= -4.5D-01, 7.3D-01, 1.1D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.923360 2 C s 68 3.571645 3 O s
10 3.416842 1 C s 39 2.541251 2 C s
127 2.371427 5 C px 379 -2.197322 14 H s
358 2.138807 13 O s 217 -2.039699 8 C s
40 2.011509 2 C px 97 1.973074 4 O s
Vector 309 Occ=0.000000D+00 E= 3.218391D+00
MO Center= 5.1D-01, -1.5D+00, -1.2D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 7.350270 12 O s 358 -4.566150 13 O s
272 2.595871 10 C px 362 2.359523 13 O s
126 2.318792 5 C s 333 -2.224421 12 O s
97 -2.190334 4 O s 305 2.176863 11 C px
348 -2.105022 12 O dzz 213 -2.018742 8 C s
Vector 310 Occ=0.000000D+00 E= 3.233676D+00
MO Center= -1.9D+00, 6.4D-01, -1.8D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.808006 3 O s 126 -3.237199 5 C s
329 -2.634495 12 O s 217 -2.406452 8 C s
10 -1.975038 1 C s 399 1.956218 16 H s
213 -1.735907 8 C s 159 1.532314 6 C s
160 1.456636 6 C px 39 -1.424062 2 C s
Vector 311 Occ=0.000000D+00 E= 3.251341D+00
MO Center= -5.5D-02, 4.8D-01, 3.2D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.643635 5 C s 97 5.313893 4 O s
127 4.226250 5 C px 184 3.503201 7 C s
271 -3.445810 10 C s 155 -3.296705 6 C s
68 3.003013 3 O s 101 -2.901445 4 O s
156 -2.460010 6 C px 409 -2.421053 17 H s
Vector 312 Occ=0.000000D+00 E= 3.284090D+00
MO Center= 1.2D+00, 6.3D-01, 2.2D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.888659 4 O s 127 2.663376 5 C px
213 -2.613738 8 C s 155 -2.299158 6 C s
271 -2.168702 10 C s 43 2.062225 2 C s
40 1.744238 2 C px 10 1.705081 1 C s
39 1.442583 2 C s 101 -1.429544 4 O s
Vector 313 Occ=0.000000D+00 E= 3.287821D+00
MO Center= -2.6D-02, -7.0D-01, 9.7D-03, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 4.212911 12 O s 213 3.750859 8 C s
358 3.241700 13 O s 184 -3.092309 7 C s
242 -3.095128 9 C s 155 3.063524 6 C s
140 2.716709 5 C dxx 304 2.615627 11 C s
429 2.386627 19 H s 439 -2.363150 20 H s
Vector 314 Occ=0.000000D+00 E= 3.298845D+00
MO Center= 5.6D-01, -1.5D-02, 1.3D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.659538 6 C s 126 1.860796 5 C s
329 -1.551515 12 O s 101 -1.346177 4 O s
358 1.312573 13 O s 419 -1.308822 18 H s
14 1.217511 1 C s 286 -1.211759 10 C dxy
300 -1.215425 11 C s 242 -1.144528 9 C s
Vector 315 Occ=0.000000D+00 E= 3.315546D+00
MO Center= 1.2D+00, 5.1D-01, 1.6D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.379500 6 C s 184 -3.704142 7 C s
68 -3.232682 3 O s 358 2.488587 13 O s
43 -2.456298 2 C s 300 -2.458647 11 C s
14 2.287816 1 C s 97 -1.944216 4 O s
429 1.946444 19 H s 271 1.809599 10 C s
Vector 316 Occ=0.000000D+00 E= 3.330116D+00
MO Center= 1.0D+00, -1.1D-01, 1.8D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.748087 5 C s 273 -3.181927 10 C py
43 -2.985169 2 C s 128 -2.560957 5 C py
131 -2.473375 5 C px 217 -2.357384 8 C s
39 -2.279905 2 C s 300 -2.278371 11 C s
155 2.174032 6 C s 159 1.861078 6 C s
Vector 317 Occ=0.000000D+00 E= 3.340907D+00
MO Center= 6.3D-01, -2.0D-01, 1.2D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.241116 5 C s 217 2.946943 8 C s
213 -2.915898 8 C s 14 -2.185584 1 C s
329 2.065503 12 O s 272 1.959446 10 C px
188 1.741111 7 C s 184 -1.675681 7 C s
419 1.586575 18 H s 160 -1.495049 6 C px
Vector 318 Occ=0.000000D+00 E= 3.346464D+00
MO Center= 1.9D-01, 1.7D-01, 4.3D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.015444 5 C s 273 -3.288007 10 C py
272 2.583569 10 C px 128 -2.285785 5 C py
127 1.876210 5 C px 358 -1.732087 13 O s
188 1.593005 7 C s 300 -1.584755 11 C s
301 -1.582292 11 C px 271 -1.537013 10 C s
Vector 319 Occ=0.000000D+00 E= 3.362544D+00
MO Center= 4.8D-01, 2.9D-01, 1.1D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.485162 9 C s 271 -3.376471 10 C s
126 -2.910557 5 C s 243 -2.785778 9 C px
184 2.770375 7 C s 272 -2.759175 10 C px
217 -2.640005 8 C s 429 -2.518288 19 H s
214 2.139649 8 C px 157 -1.610352 6 C py
Vector 320 Occ=0.000000D+00 E= 3.375897D+00
MO Center= 4.1D-01, -5.7D-01, 4.0D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.743718 5 C s 213 -3.177340 8 C s
272 2.569208 10 C px 157 2.040159 6 C py
409 -1.801337 17 H s 242 -1.699386 9 C s
39 -1.680415 2 C s 329 -1.685224 12 O s
419 1.630040 18 H s 68 1.569629 3 O s
Vector 321 Occ=0.000000D+00 E= 3.406845D+00
MO Center= 1.2D+00, 3.0D-01, 2.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.474608 6 C s 242 -6.353492 9 C s
271 -5.294071 10 C s 128 -4.266448 5 C py
213 3.708636 8 C s 272 3.668028 10 C px
157 -3.132722 6 C py 358 -2.491344 13 O s
126 -2.465716 5 C s 419 -2.204705 18 H s
Vector 322 Occ=0.000000D+00 E= 3.410275D+00
MO Center= 5.5D-01, 6.2D-01, 2.0D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.213060 5 C s 155 -3.809941 6 C s
304 3.337699 11 C s 271 -3.005791 10 C s
184 2.936507 7 C s 127 2.905997 5 C px
190 2.346723 7 C py 273 -2.106937 10 C py
159 -1.992175 6 C s 188 -1.957565 7 C s
Vector 323 Occ=0.000000D+00 E= 3.427407D+00
MO Center= 6.4D-01, 3.4D-01, 1.5D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 4.351872 13 O s 329 -3.476554 12 O s
155 2.956051 6 C s 244 2.844152 9 C py
242 2.294660 9 C s 131 -2.209281 5 C px
243 -2.178012 9 C px 214 2.069429 8 C px
218 2.027668 8 C px 157 -2.000261 6 C py
Vector 324 Occ=0.000000D+00 E= 3.437813D+00
MO Center= 9.7D-01, 6.6D-01, 2.5D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 5.114261 10 C s 273 2.891607 10 C py
127 -2.223345 5 C px 126 -1.968711 5 C s
217 1.793387 8 C s 128 1.737274 5 C py
419 1.596597 18 H s 101 -1.577709 4 O s
440 -1.581854 20 H s 161 -1.567932 6 C py
Vector 325 Occ=0.000000D+00 E= 3.451640D+00
MO Center= 3.7D-01, -7.8D-02, 1.1D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.713190 7 C s 126 6.164026 5 C s
213 -6.157618 8 C s 300 4.189183 11 C s
159 -3.643164 6 C s 217 3.494452 8 C s
409 -3.497803 17 H s 358 3.438809 13 O s
140 -2.826820 5 C dxx 271 -2.668846 10 C s
Vector 326 Occ=0.000000D+00 E= 3.465826D+00
MO Center= 6.5D-01, -5.8D-02, 1.1D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -3.012098 9 C s 10 2.934675 1 C s
127 2.277767 5 C px 126 2.213146 5 C s
156 -2.178712 6 C px 213 2.131393 8 C s
271 -1.943624 10 C s 272 1.908240 10 C px
97 1.795426 4 O s 40 1.705631 2 C px
Vector 327 Occ=0.000000D+00 E= 3.468319D+00
MO Center= 9.3D-01, 2.0D-01, 1.4D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.359052 7 C s 213 -2.410117 8 C s
68 2.376554 3 O s 409 -2.273684 17 H s
217 2.249752 8 C s 300 1.918832 11 C s
160 -1.888500 6 C px 156 -1.874449 6 C px
186 -1.824442 7 C py 358 1.714088 13 O s
Vector 328 Occ=0.000000D+00 E= 3.485442D+00
MO Center= -2.3D+00, 8.5D-01, -8.6D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.950457 1 C s 126 -4.628198 5 C s
11 3.566072 1 C px 39 -3.514069 2 C s
68 3.033405 3 O s 40 2.849182 2 C px
271 2.521180 10 C s 156 2.346772 6 C px
7 1.846558 1 C px 35 -1.813960 2 C s
Vector 329 Occ=0.000000D+00 E= 3.502482D+00
MO Center= 2.5D-01, 5.8D-01, 1.3D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.206710 5 C s 242 -4.667816 9 C s
213 4.063711 8 C s 68 -3.061250 3 O s
272 2.512490 10 C px 227 -2.237157 8 C dxx
419 -2.094462 18 H s 301 -2.069332 11 C px
315 -1.955153 11 C dxy 439 -1.953221 20 H s
Vector 330 Occ=0.000000D+00 E= 3.506559D+00
MO Center= 3.5D-01, 7.1D-01, 1.6D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.470630 1 C s 155 3.356360 6 C s
39 -2.915914 2 C s 14 2.125701 1 C s
271 -1.878705 10 C s 128 -1.810708 5 C py
11 1.798941 1 C px 126 -1.733051 5 C s
156 -1.574082 6 C px 242 1.410123 9 C s
Vector 331 Occ=0.000000D+00 E= 3.538186D+00
MO Center= -6.1D-01, 4.3D-01, -1.1D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
273 3.218179 10 C py 358 2.741543 13 O s
127 -2.426034 5 C px 217 -2.171194 8 C s
300 1.966259 11 C s 131 -1.950167 5 C px
155 -1.858271 6 C s 213 1.817589 8 C s
160 1.777110 6 C px 159 1.683407 6 C s
Vector 332 Occ=0.000000D+00 E= 3.548962D+00
MO Center= 1.8D-01, 1.1D-01, 1.1D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.645139 7 C s 242 7.864630 9 C s
155 -7.414730 6 C s 213 -6.559889 8 C s
271 -4.904441 10 C s 304 4.897762 11 C s
300 4.541201 11 C s 272 -3.857255 10 C px
214 3.308616 8 C px 188 -3.249890 7 C s
Vector 333 Occ=0.000000D+00 E= 3.565087D+00
MO Center= -3.5D-01, 7.3D-01, 1.2D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 3.831239 10 C px 126 3.510770 5 C s
217 2.942468 8 C s 300 2.950349 11 C s
127 -2.862131 5 C px 155 2.294794 6 C s
101 -2.244893 4 O s 128 -2.167914 5 C py
242 -2.100152 9 C s 188 1.751970 7 C s
Vector 334 Occ=0.000000D+00 E= 3.566957D+00
MO Center= 8.7D-01, 3.5D-01, 1.9D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.149709 4 O s 300 -4.082806 11 C s
127 3.692028 5 C px 273 -3.556759 10 C py
184 -3.461258 7 C s 14 3.282033 1 C s
272 -2.571613 10 C px 10 2.432528 1 C s
101 2.320594 4 O s 186 2.232216 7 C py
Vector 335 Occ=0.000000D+00 E= 3.585986D+00
MO Center= -3.7D-01, 4.8D-01, 2.3D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.874873 4 O s 68 -2.020940 3 O s
213 1.990971 8 C s 42 -1.655102 2 C pz
217 1.661523 8 C s 39 -1.616115 2 C s
273 1.542673 10 C py 300 1.531538 11 C s
379 -1.539082 14 H s 131 1.473296 5 C px
Vector 336 Occ=0.000000D+00 E= 3.591792D+00
MO Center= 1.0D+00, 7.1D-01, 2.2D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.669478 3 O s 97 -2.526511 4 O s
155 2.410780 6 C s 184 -2.293902 7 C s
242 -1.890554 9 C s 126 1.718026 5 C s
101 -1.647100 4 O s 272 1.608986 10 C px
301 -1.539070 11 C px 42 1.428651 2 C pz
Vector 337 Occ=0.000000D+00 E= 3.598516D+00
MO Center= -1.0D+00, 4.4D-01, 4.9D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 2.320278 8 C s 379 2.140890 14 H s
126 -1.825368 5 C s 9 -1.797714 1 C pz
271 -1.736037 10 C s 14 1.549017 1 C s
43 -1.453191 2 C s 244 -1.399527 9 C py
184 -1.387914 7 C s 273 1.377529 10 C py
Vector 338 Occ=0.000000D+00 E= 3.612155D+00
MO Center= -3.6D-01, 4.1D-01, 1.0D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 4.501027 11 C s 271 -3.616197 10 C s
273 2.799427 10 C py 126 -2.300383 5 C s
43 1.663180 2 C s 170 1.621029 6 C dxy
14 -1.570348 1 C s 302 1.572208 11 C py
450 1.509317 21 H s 128 -1.473194 5 C py
Vector 339 Occ=0.000000D+00 E= 3.619654D+00
MO Center= -6.5D-01, 1.5D-01, 3.6D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.970702 5 C s 300 -3.592279 11 C s
273 -3.168356 10 C py 184 2.485580 7 C s
379 -2.191952 14 H s 43 -2.177927 2 C s
409 -2.065730 17 H s 14 1.902424 1 C s
329 1.722696 12 O s 301 -1.694183 11 C px
Vector 340 Occ=0.000000D+00 E= 3.634126D+00
MO Center= -1.7D+00, 5.3D-01, -1.6D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -4.410918 5 C s 97 4.197351 4 O s
399 3.017085 16 H s 213 2.865349 8 C s
272 -2.761354 10 C px 184 -2.299864 7 C s
358 1.891185 13 O s 8 -1.756580 1 C py
9 1.697419 1 C pz 12 -1.683537 1 C py
Vector 341 Occ=0.000000D+00 E= 3.638475D+00
MO Center= 5.1D-01, 1.2D-01, 9.7D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 5.228066 9 C s 155 -4.748817 6 C s
300 -4.599918 11 C s 272 -3.733394 10 C px
273 -3.474736 10 C py 126 3.284463 5 C s
358 2.874780 13 O s 128 2.501843 5 C py
243 -2.328864 9 C px 302 -2.289899 11 C py
Vector 342 Occ=0.000000D+00 E= 3.649576D+00
MO Center= 4.6D-01, 4.0D-01, 1.2D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.538361 4 O s 126 3.455072 5 C s
358 -2.703444 13 O s 409 -2.469446 17 H s
151 2.424154 6 C s 155 -2.298469 6 C s
329 2.272393 12 O s 14 -2.227245 1 C s
419 1.993397 18 H s 172 1.938768 6 C dyy
Vector 343 Occ=0.000000D+00 E= 3.666856D+00
MO Center= -3.5D-01, 4.7D-01, 1.3D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 5.163342 8 C s 160 -3.572464 6 C px
126 3.304991 5 C s 213 3.159479 8 C s
170 -3.069975 6 C dxy 159 -3.028763 6 C s
188 3.036343 7 C s 184 -2.997126 7 C s
190 2.371885 7 C py 140 -2.357629 5 C dxx
Vector 344 Occ=0.000000D+00 E= 3.694813D+00
MO Center= 7.4D-01, 2.1D-01, 1.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 3.959114 10 C s 68 -2.639448 3 O s
155 -2.652199 6 C s 128 2.488579 5 C py
304 -2.004267 11 C s 217 -1.827970 8 C s
159 1.806440 6 C s 302 -1.643772 11 C py
244 1.595978 9 C py 188 1.577800 7 C s
Vector 345 Occ=0.000000D+00 E= 3.723956D+00
MO Center= 7.1D-01, -1.6D-01, 1.4D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -6.527222 7 C s 155 5.983527 6 C s
213 5.348842 8 C s 242 -4.036594 9 C s
273 3.847022 10 C py 126 -3.441214 5 C s
127 -3.346410 5 C px 217 3.117787 8 C s
271 3.028188 10 C s 244 -2.816319 9 C py
Vector 346 Occ=0.000000D+00 E= 3.728369D+00
MO Center= 7.3D-01, 5.2D-01, 2.2D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 10.720710 9 C s 126 10.539264 5 C s
184 10.358749 7 C s 213 -10.372122 8 C s
271 -9.198286 10 C s 155 -9.034612 6 C s
273 -6.779837 10 C py 127 5.022325 5 C px
186 -4.535583 7 C py 214 4.512227 8 C px
Vector 347 Occ=0.000000D+00 E= 3.766509D+00
MO Center= 7.2D-01, 1.0D-01, 1.6D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.743351 9 C s 271 -5.876299 10 C s
213 -3.643984 8 C s 272 -3.240873 10 C px
39 3.141598 2 C s 329 -2.723253 12 O s
300 2.626719 11 C s 199 2.545214 7 C dxy
358 2.348795 13 O s 409 -2.293331 17 H s
Vector 348 Occ=0.000000D+00 E= 3.777489D+00
MO Center= -2.3D-01, 6.5D-01, 3.8D-03, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.983258 2 C s 188 3.386143 7 C s
155 -2.919064 6 C s 217 2.503888 8 C s
160 -2.376741 6 C px 126 2.242847 5 C s
43 2.219763 2 C s 14 -2.165814 1 C s
157 2.132859 6 C py 127 2.060276 5 C px
Vector 349 Occ=0.000000D+00 E= 3.804557D+00
MO Center= 9.3D-01, 4.1D-01, 2.7D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.356616 4 O s 217 3.119882 8 C s
429 3.072021 19 H s 227 -2.940610 8 C dxx
242 2.838485 9 C s 439 -2.619059 20 H s
213 -2.469455 8 C s 300 -2.416551 11 C s
358 2.333007 13 O s 419 -2.311697 18 H s
Vector 350 Occ=0.000000D+00 E= 3.810330D+00
MO Center= -8.4D-01, 3.8D-01, 3.6D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.761033 6 C s 213 4.310998 8 C s
126 -4.154717 5 C s 97 3.179301 4 O s
242 -3.136069 9 C s 184 -2.870394 7 C s
14 -2.795975 1 C s 286 2.552820 10 C dxy
199 -2.501330 7 C dxy 304 2.498698 11 C s
Vector 351 Occ=0.000000D+00 E= 3.823372D+00
MO Center= -1.1D+00, 3.4D-02, -3.0D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 3.228827 8 C s 271 2.837467 10 C s
329 2.715709 12 O s 300 -2.539390 11 C s
97 -2.488382 4 O s 272 2.319240 10 C px
242 -2.229033 9 C s 155 2.204094 6 C s
14 2.158515 1 C s 302 2.022466 11 C py
Vector 352 Occ=0.000000D+00 E= 3.828810D+00
MO Center= 4.8D-01, 5.7D-01, 2.2D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 6.079569 5 C px 273 -5.305224 10 C py
271 -5.270391 10 C s 213 -4.950967 8 C s
242 4.280165 9 C s 184 3.985782 7 C s
300 -3.950008 11 C s 101 3.705975 4 O s
97 2.855002 4 O s 155 -2.806701 6 C s
Vector 353 Occ=0.000000D+00 E= 3.845897D+00
MO Center= -1.3D-01, 4.7D-01, 5.6D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 12.424120 9 C s 184 12.243763 7 C s
213 -12.051887 8 C s 271 -12.035881 10 C s
155 -11.101574 6 C s 126 9.175180 5 C s
214 5.697206 8 C px 244 5.139316 9 C py
217 -4.719761 8 C s 127 4.379723 5 C px
Vector 354 Occ=0.000000D+00 E= 3.856483D+00
MO Center= 5.8D-01, 1.7D-01, 1.8D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
429 -4.887296 19 H s 227 4.451174 8 C dxx
199 -4.208889 7 C dxy 122 3.923718 5 C s
257 3.836739 9 C dxy 143 3.560335 5 C dyy
419 3.499136 18 H s 39 -3.182865 2 C s
286 3.104108 10 C dxy 439 3.024409 20 H s
Vector 355 Occ=0.000000D+00 E= 3.913281D+00
MO Center= -2.1D+00, 6.6D-01, -1.7D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.536581 5 C s 271 -5.750097 10 C s
97 -4.258987 4 O s 272 3.676387 10 C px
184 2.987417 7 C s 213 -2.912731 8 C s
155 -2.759144 6 C s 128 -2.471396 5 C py
358 -2.336921 13 O s 188 2.208122 7 C s
Vector 356 Occ=0.000000D+00 E= 3.939963D+00
MO Center= 1.7D-01, -1.9D-01, 2.3D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 14.835264 10 C s 126 -13.383818 5 C s
155 8.574021 6 C s 213 8.594592 8 C s
184 -8.146747 7 C s 242 -7.718585 9 C s
273 6.684407 10 C py 127 -6.356000 5 C px
170 -4.452336 6 C dxy 199 -4.251478 7 C dxy
Vector 357 Occ=0.000000D+00 E= 3.947753D+00
MO Center= -3.6D-01, -3.9D-01, 2.5D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.089209 5 C s 155 -7.271125 6 C s
271 -7.021356 10 C s 184 5.203993 7 C s
257 -3.946115 9 C dxy 213 -3.740426 8 C s
242 3.038352 9 C s 227 -2.979990 8 C dxx
429 2.767693 19 H s 43 -2.637597 2 C s
Vector 358 Occ=0.000000D+00 E= 3.967383D+00
MO Center= 2.4D+00, 1.1D+00, 3.3D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 3.988949 10 C s 126 -3.311086 5 C s
155 2.290481 6 C s 242 -2.121977 9 C s
184 -1.851927 7 C s 213 1.827433 8 C s
257 1.294257 9 C dxy 214 -1.050826 8 C px
199 -1.041928 7 C dxy 157 -1.036000 6 C py
Vector 359 Occ=0.000000D+00 E= 3.978696D+00
MO Center= -2.2D+00, 3.5D-01, 1.0D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.286781 5 C s 271 -3.167186 10 C s
97 -2.244287 4 O s 242 1.976915 9 C s
14 1.917291 1 C s 243 -1.583036 9 C px
184 1.497045 7 C s 155 -1.454548 6 C s
213 -1.356790 8 C s 302 1.215450 11 C py
Vector 360 Occ=0.000000D+00 E= 4.004214D+00
MO Center= 2.1D+00, 1.0D+00, 3.5D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 1.511144 9 C s 271 -1.336980 10 C s
126 1.069961 5 C s 315 0.986504 11 C dxy
272 -0.935579 10 C px 155 -0.834643 6 C s
184 0.794920 7 C s 285 0.709260 10 C dxx
301 0.702366 11 C px 362 0.702939 13 O s
Vector 361 Occ=0.000000D+00 E= 4.007697D+00
MO Center= 6.7D-02, -1.2D+00, -3.9D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.352700 9 C s 272 -4.413105 10 C px
155 -3.248629 6 C s 213 -3.235854 8 C s
271 -3.016160 10 C s 184 2.975332 7 C s
301 2.611748 11 C px 243 -2.459614 9 C px
329 -2.347123 12 O s 128 2.284816 5 C py
Vector 362 Occ=0.000000D+00 E= 4.018122D+00
MO Center= 7.4D-01, 9.9D-01, 3.4D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 1.243683 9 C s 272 -1.176902 10 C px
43 0.969632 2 C s 273 0.953682 10 C py
128 0.933649 5 C py 243 -0.933722 9 C px
450 0.815869 21 H s 126 -0.806319 5 C s
11 -0.797037 1 C px 141 0.797921 5 C dxy
Vector 363 Occ=0.000000D+00 E= 4.030386D+00
MO Center= -1.6D+00, 7.1D-01, -1.5D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.732187 5 C s 271 -3.436144 10 C s
14 -2.969613 1 C s 273 -2.215073 10 C py
184 1.975457 7 C s 155 -1.807344 6 C s
128 -1.782338 5 C py 11 1.732402 1 C px
242 1.704300 9 C s 213 -1.690394 8 C s
Vector 364 Occ=0.000000D+00 E= 4.043903D+00
MO Center= 1.7D+00, 8.7D-01, 2.9D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.093683 1 C s 43 -1.489022 2 C s
217 1.418029 8 C s 242 -1.155673 9 C s
131 1.071240 5 C px 160 -1.050553 6 C px
184 -1.031772 7 C s 213 0.974137 8 C s
155 0.888649 6 C s 159 -0.832901 6 C s
Vector 365 Occ=0.000000D+00 E= 4.052609D+00
MO Center= 3.9D-01, 1.8D-01, 1.5D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 4.426858 11 C s 273 4.396035 10 C py
126 -3.972355 5 C s 14 -3.607024 1 C s
128 3.408153 5 C py 43 3.279839 2 C s
170 -3.260899 6 C dxy 141 3.222442 5 C dxy
127 -2.554555 5 C px 285 -2.561951 10 C dxx
Vector 366 Occ=0.000000D+00 E= 4.095840D+00
MO Center= 9.2D-01, 1.5D-01, 1.6D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 9.374439 10 C s 242 -6.989081 9 C s
126 -6.892801 5 C s 213 6.399346 8 C s
227 -5.542813 8 C dxx 429 5.337151 19 H s
257 -3.529953 9 C dxy 209 -3.310546 8 C s
439 -3.325042 20 H s 259 2.903940 9 C dyy
Vector 367 Occ=0.000000D+00 E= 4.118898D+00
MO Center= -8.3D-01, 9.1D-01, 2.9D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.273773 7 C s 271 -4.910561 10 C s
419 4.140961 18 H s 14 3.735465 1 C s
213 -3.610032 8 C s 242 3.441155 9 C s
201 -3.270762 7 C dyy 97 -3.202684 4 O s
180 -3.160605 7 C s 199 -3.175307 7 C dxy
Vector 368 Occ=0.000000D+00 E= 4.124854D+00
MO Center= -2.8D+00, 6.9D-01, -1.7D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.858439 5 C s 242 -2.170321 9 C s
419 -2.150089 18 H s 272 2.129568 10 C px
450 -2.125932 21 H s 199 2.094838 7 C dxy
128 -2.002928 5 C py 273 -1.967720 10 C py
184 -1.759239 7 C s 97 1.690461 4 O s
Vector 369 Occ=0.000000D+00 E= 4.138491D+00
MO Center= -1.5D+00, 7.8D-01, -1.5D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -9.237845 10 C s 126 8.780336 5 C s
184 7.028804 7 C s 155 -6.314219 6 C s
213 -6.158693 8 C s 242 4.944564 9 C s
14 -2.931205 1 C s 127 2.811862 5 C px
188 2.807369 7 C s 419 2.688120 18 H s
Vector 370 Occ=0.000000D+00 E= 4.150163D+00
MO Center= 1.4D+00, 3.9D-01, 2.3D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.833888 7 C s 126 4.996615 5 C s
213 -4.570731 8 C s 257 -4.061634 9 C dxy
439 -3.677132 20 H s 180 -3.237560 7 C s
141 3.211732 5 C dxy 419 3.128516 18 H s
286 -3.005911 10 C dxy 271 -2.948710 10 C s
Vector 371 Occ=0.000000D+00 E= 4.155338D+00
MO Center= -2.4D+00, 4.7D-01, 1.6D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.285540 4 O s 242 -3.710566 9 C s
184 -3.164026 7 C s 419 -2.401865 18 H s
155 2.379155 6 C s 199 2.328474 7 C dxy
271 2.296815 10 C s 213 2.159469 8 C s
170 2.024603 6 C dxy 201 1.971982 7 C dyy
Vector 372 Occ=0.000000D+00 E= 4.172283D+00
MO Center= 1.7D+00, 8.0D-01, 3.3D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -5.290949 9 C s 409 -5.016776 17 H s
213 4.926159 8 C s 155 -4.465294 6 C s
439 -4.176773 20 H s 170 -3.341421 6 C dxy
259 3.275870 9 C dyy 209 -3.109191 8 C s
127 2.973646 5 C px 429 2.924651 19 H s
Vector 373 Occ=0.000000D+00 E= 4.195234D+00
MO Center= 5.8D-01, 3.1D-01, 2.8D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 9.215941 6 C s 184 -7.923762 7 C s
213 6.851833 8 C s 242 -4.412588 9 C s
300 4.109182 11 C s 288 3.577722 10 C dyy
286 3.157239 10 C dxy 214 -2.938009 8 C px
126 -2.903386 5 C s 128 -2.805181 5 C py
Vector 374 Occ=0.000000D+00 E= 4.230216D+00
MO Center= 8.9D-01, 6.5D-01, 3.2D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 10.292679 6 C s 242 -9.506834 9 C s
184 -9.016290 7 C s 213 8.616704 8 C s
126 -6.553310 5 C s 151 -4.839473 6 C s
271 4.573869 10 C s 238 4.461547 9 C s
180 4.181477 7 C s 169 -3.709907 6 C dxx
Vector 375 Occ=0.000000D+00 E= 4.260432D+00
MO Center= 7.1D-02, -2.3D-01, 2.2D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 4.642171 8 C s 184 -3.942843 7 C s
217 -3.458394 8 C s 170 -3.394573 6 C dxy
199 -3.233318 7 C dxy 68 -2.964433 3 O s
159 2.784583 6 C s 271 -2.627772 10 C s
450 2.373285 21 H s 230 -2.188444 8 C dyy
Vector 376 Occ=0.000000D+00 E= 4.269919D+00
MO Center= 1.7D+00, 9.4D-01, 3.3D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.213134 5 C s 244 2.978176 9 C py
213 -2.896009 8 C s 184 -2.480135 7 C s
257 -2.429566 9 C dxy 215 2.202389 8 C py
273 -2.157652 10 C py 156 2.033972 6 C px
155 -2.006757 6 C s 170 -1.942451 6 C dxy
Vector 377 Occ=0.000000D+00 E= 4.274556D+00
MO Center= -1.9D+00, 4.5D-02, 2.4D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 2.860682 10 C s 242 -2.430566 9 C s
39 2.019515 2 C s 409 1.953904 17 H s
10 -1.744697 1 C s 302 1.719845 11 C py
68 -1.702842 3 O s 272 1.707781 10 C px
329 1.668924 12 O s 217 -1.572218 8 C s
Vector 378 Occ=0.000000D+00 E= 4.302169D+00
MO Center= 1.3D+00, 3.6D-01, 2.7D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 4.288760 10 C s 156 3.994488 6 C px
126 -3.687395 5 C s 185 3.546694 7 C px
155 3.292223 6 C s 217 2.859035 8 C s
128 2.707285 5 C py 184 -2.689782 7 C s
122 2.631139 5 C s 329 -2.529102 12 O s
Vector 379 Occ=0.000000D+00 E= 4.339976D+00
MO Center= 1.5D+00, 6.2D-01, 3.0D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 4.870329 8 C py 126 4.251976 5 C s
185 -3.989323 7 C px 300 -3.954635 11 C s
140 3.907170 5 C dxx 243 3.920448 9 C px
159 3.652776 6 C s 288 -3.630801 10 C dyy
217 -3.473166 8 C s 304 -3.483010 11 C s
Vector 380 Occ=0.000000D+00 E= 4.404628D+00
MO Center= 7.1D-01, 8.0D-02, 3.4D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 5.828159 5 C py 156 5.059337 6 C px
215 -4.898847 8 C py 185 4.765731 7 C px
213 4.565018 8 C s 242 -4.122963 9 C s
272 -4.018027 10 C px 244 -3.961196 9 C py
273 3.831756 10 C py 243 -3.505970 9 C px
Vector 381 Occ=0.000000D+00 E= 4.411331D+00
MO Center= -3.3D-01, -5.3D-01, 3.5D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 4.569809 10 C px 128 -3.473536 5 C py
185 -3.245197 7 C px 243 3.125835 9 C px
215 3.045521 8 C py 156 -2.936336 6 C px
409 -2.444592 17 H s 180 -2.194404 7 C s
140 -2.018647 5 C dxx 419 2.014655 18 H s
Vector 382 Occ=0.000000D+00 E= 4.444867D+00
MO Center= 1.4D+00, 3.8D-01, 3.0D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.165213 5 C s 217 -5.994965 8 C s
429 -5.960658 19 H s 128 -5.930444 5 C py
272 5.547481 10 C px 227 5.404317 8 C dxx
439 4.464129 20 H s 159 4.387002 6 C s
257 3.783135 9 C dxy 243 3.415522 9 C px
Vector 383 Occ=0.000000D+00 E= 4.576847D+00
MO Center= 1.2D+00, -3.0D-01, 1.6D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
439 4.951483 20 H s 170 4.791622 6 C dxy
199 3.932934 7 C dxy 300 3.548569 11 C s
184 3.202087 7 C s 259 -2.995386 9 C dyy
419 -2.949618 18 H s 217 -2.640830 8 C s
409 2.651173 17 H s 242 -2.321067 9 C s
Vector 384 Occ=0.000000D+00 E= 4.628873D+00
MO Center= 1.4D+00, 4.9D-01, 3.0D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.821114 5 C s 271 -10.038364 10 C s
242 8.371172 9 C s 213 -7.658174 8 C s
143 -7.500980 5 C dyy 286 -7.185389 10 C dxy
155 -6.944154 6 C s 151 6.596780 6 C s
209 6.333060 8 C s 122 -6.112272 5 C s
Vector 385 Occ=0.000000D+00 E= 4.689941D+00
MO Center= -3.0D+00, 7.6D-01, -1.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.564445 1 C s 43 -4.718994 2 C s
39 2.059711 2 C s 6 1.865830 1 C s
44 1.717534 2 C px 36 1.623741 2 C px
10 -1.578588 1 C s 7 1.543827 1 C px
24 1.461316 1 C dxx 53 -1.433130 2 C dxx
Vector 386 Occ=0.000000D+00 E= 4.729786D+00
MO Center= 2.3D+00, 8.2D-01, 3.1D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -4.504424 10 C s 184 4.361659 7 C s
242 3.881038 9 C s 155 -2.906447 6 C s
286 -2.887407 10 C dxy 217 2.604659 8 C s
131 2.512882 5 C px 126 2.499969 5 C s
429 -2.426886 19 H s 300 -2.068161 11 C s
Vector 387 Occ=0.000000D+00 E= 4.788016D+00
MO Center= 1.2D+00, 7.2D-01, 3.6D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.444733 6 C s 242 -3.557002 9 C s
170 -3.216620 6 C dxy 409 -3.095546 17 H s
257 2.605494 9 C dxy 272 2.029565 10 C px
127 -1.948643 5 C px 439 1.950752 20 H s
126 1.764446 5 C s 160 -1.739242 6 C px
Vector 388 Occ=0.000000D+00 E= 4.997047D+00
MO Center= 1.4D+00, 1.6D-01, 2.4D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.219344 5 C s 101 -1.918541 4 O s
271 1.901614 10 C s 14 -1.874247 1 C s
122 -1.728370 5 C s 304 1.720975 11 C s
300 1.698826 11 C s 429 1.664274 19 H s
239 -1.650027 9 C px 277 1.645011 10 C py
Vector 389 Occ=0.000000D+00 E= 5.045761D+00
MO Center= -3.2D+00, 4.9D-01, -1.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 1.153734 5 C py 272 -0.962307 10 C px
8 -0.954985 1 C py 271 0.949444 10 C s
9 -0.862559 1 C pz 393 -0.857537 15 H py
389 -0.836957 15 H s 384 -0.751897 14 H pz
155 -0.731789 6 C s 390 0.683487 15 H s
Vector 390 Occ=0.000000D+00 E= 5.079076D+00
MO Center= -9.0D-01, -2.1D+00, 1.1D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
357 1.429785 13 O pz 353 -1.148653 13 O pz
361 -1.056127 13 O pz 217 1.009637 8 C s
126 -0.803442 5 C s 14 -0.725083 1 C s
188 0.721884 7 C s 304 -0.650446 11 C s
365 0.640405 13 O pz 273 0.594399 10 C py
Vector 391 Occ=0.000000D+00 E= 5.107646D+00
MO Center= -3.7D-01, 5.4D-01, -1.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.749643 2 C s 14 -1.565389 1 C s
286 -1.271408 10 C dxy 124 1.056018 5 C py
126 1.050674 5 C s 182 1.024142 7 C py
184 0.974147 7 C s 180 -0.915655 7 C s
228 -0.893806 8 C dxy 268 -0.888818 10 C px
Vector 392 Occ=0.000000D+00 E= 5.117604D+00
MO Center= -1.1D+00, 9.9D-01, -3.5D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -1.941700 2 C s 14 1.929554 1 C s
126 -1.482596 5 C s 188 -1.289298 7 C s
131 -1.268696 5 C px 160 1.059781 6 C px
124 0.995140 5 C py 44 0.975593 2 C px
39 0.962984 2 C s 153 0.862231 6 C py
Vector 393 Occ=0.000000D+00 E= 5.121514D+00
MO Center= 2.4D-01, -1.6D+00, -3.3D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 1.504664 8 C s 126 1.487722 5 C s
304 -1.417936 11 C s 188 1.341059 7 C s
14 1.250812 1 C s 248 -1.248984 9 C py
160 -1.196565 6 C px 328 -1.195662 12 O pz
131 1.144067 5 C px 324 0.961115 12 O pz
Vector 394 Occ=0.000000D+00 E= 5.132335D+00
MO Center= 1.8D+00, 3.6D-01, 1.9D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 1.917620 6 C px 300 1.605702 11 C s
217 -1.596284 8 C s 248 1.601662 9 C py
188 -1.572991 7 C s 151 -1.476279 6 C s
155 1.398322 6 C s 180 1.356925 7 C s
304 1.355214 11 C s 126 -1.346030 5 C s
Vector 395 Occ=0.000000D+00 E= 5.143505D+00
MO Center= -1.0D+00, 1.2D+00, -5.7D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.042025 4 O s 127 0.995039 5 C px
209 -0.911521 8 C s 156 -0.899037 6 C px
155 -0.893806 6 C s 184 0.889501 7 C s
66 0.873133 3 O py 67 0.873415 3 O pz
101 0.858870 4 O s 141 -0.830194 5 C dxy
Vector 396 Occ=0.000000D+00 E= 5.242240D+00
MO Center= 1.3D+00, 7.9D-01, 3.6D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 4.662756 8 C dxx 201 -3.984695 7 C dyy
257 3.682740 9 C dxy 429 -3.525143 19 H s
419 3.469373 18 H s 273 3.247472 10 C py
180 -2.794854 7 C s 209 2.770135 8 C s
170 -2.668799 6 C dxy 128 2.477343 5 C py
Vector 397 Occ=0.000000D+00 E= 5.256247D+00
MO Center= 6.1D-01, 6.3D-01, 3.4D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 3.983826 5 C py 272 -3.882787 10 C px
199 3.389773 7 C dxy 155 -3.165860 6 C s
227 -3.169877 8 C dxx 170 2.636209 6 C dxy
429 2.622952 19 H s 101 2.493630 4 O s
259 2.304430 9 C dyy 188 2.261793 7 C s
Vector 398 Occ=0.000000D+00 E= 5.339752D+00
MO Center= -4.0D-01, 8.3D-01, -4.4D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.419755 1 C s 217 3.085913 8 C s
43 -2.754095 2 C s 101 2.753658 4 O s
40 -2.372010 2 C px 159 -2.267005 6 C s
44 1.961398 2 C px 39 -1.932644 2 C s
141 1.818064 5 C dxy 228 1.670005 8 C dxy
Vector 399 Occ=0.000000D+00 E= 5.370701D+00
MO Center= -2.2D-01, 5.0D-01, -2.9D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 -3.412181 5 C py 14 3.386169 1 C s
43 -2.792607 2 C s 272 2.741729 10 C px
155 2.166255 6 C s 44 1.865293 2 C px
141 -1.770821 5 C dxy 157 -1.717682 6 C py
271 -1.706760 10 C s 228 -1.679369 8 C dxy
Vector 400 Occ=0.000000D+00 E= 5.431911D+00
MO Center= 8.3D-01, -1.7D+00, -1.8D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 3.615152 10 C dxy 273 -2.837689 10 C py
141 -2.685476 5 C dxy 124 -2.143451 5 C py
302 -1.883364 11 C py 358 -1.783293 13 O s
288 -1.670953 10 C dyy 127 1.553045 5 C px
301 -1.535461 11 C px 128 -1.475282 5 C py
Vector 401 Occ=0.000000D+00 E= 5.641350D+00
MO Center= -1.3D+00, 5.2D-01, 1.7D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
273 3.405679 10 C py 271 3.047195 10 C s
217 2.569520 8 C s 140 -2.493470 5 C dxx
127 -2.391075 5 C px 170 -2.374169 6 C dxy
300 2.281412 11 C s 128 2.255411 5 C py
39 2.222023 2 C s 43 -1.936032 2 C s
Vector 402 Occ=0.000000D+00 E= 5.774747D+00
MO Center= -6.5D-01, -2.0D+00, 1.3D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 3.569218 10 C s 126 -2.994097 5 C s
272 -2.355029 10 C px 285 -2.292981 10 C dxx
300 -1.902542 11 C s 362 1.846699 13 O s
329 -1.741552 12 O s 128 1.726287 5 C py
302 -1.667189 11 C py 143 1.638990 5 C dyy
Vector 403 Occ=0.000000D+00 E= 5.953698D+00
MO Center= -9.8D-01, 3.9D-01, 2.7D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.671784 6 C s 271 4.482313 10 C s
127 -4.182907 5 C px 242 -3.765468 9 C s
184 -3.069039 7 C s 126 -2.932041 5 C s
272 2.873093 10 C px 273 2.376992 10 C py
170 -2.240861 6 C dxy 213 2.061855 8 C s
Vector 404 Occ=0.000000D+00 E= 6.133504D+00
MO Center= -3.0D-01, -2.1D+00, 1.5D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 3.465216 10 C dxy 155 2.619456 6 C s
242 -2.034693 9 C s 257 1.939443 9 C dxy
143 1.877963 5 C dyy 298 -1.742749 11 C py
128 -1.649319 5 C py 126 -1.579667 5 C s
184 -1.576759 7 C s 272 1.505054 10 C px
Vector 405 Occ=0.000000D+00 E= 6.327798D+00
MO Center= -1.6D+00, 1.5D+00, -8.5D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 2.324988 2 C s 155 -2.321968 6 C s
39 -1.983966 2 C s 38 -1.955562 2 C pz
37 1.886848 2 C py 67 -1.560976 3 O pz
66 1.547971 3 O py 126 1.477156 5 C s
184 1.417803 7 C s 57 -1.395389 2 C dyz
Vector 406 Occ=0.000000D+00 E= 6.470123D+00
MO Center= 4.7D-01, -2.6D+00, -2.4D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 2.712727 9 C s 315 2.493938 11 C dxy
297 -2.187657 11 C px 285 1.925175 10 C dxx
298 1.848192 11 C py 317 -1.829586 11 C dyy
238 -1.605163 9 C s 296 -1.604165 11 C s
327 1.575448 12 O py 213 -1.487502 8 C s
Vector 407 Occ=0.000000D+00 E= 6.823490D+00
MO Center= 6.2D-01, -2.7D+00, -3.6D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 -1.283154 12 O dxz 126 1.240595 5 C s
341 -1.009453 12 O dyz 368 -0.780044 13 O dxz
272 0.720779 10 C px 273 -0.702030 10 C py
345 0.641802 12 O dxz 155 -0.551582 6 C s
347 0.513031 12 O dyz 301 -0.433788 11 C px
Vector 408 Occ=0.000000D+00 E= 6.836951D+00
MO Center= -1.5D+00, 1.6D+00, -1.0D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 -1.338194 6 C px 77 1.304052 3 O dxy
78 1.137492 3 O dxz 97 1.056211 4 O s
128 -0.949570 5 C py 184 0.796918 7 C s
83 -0.693382 3 O dxy 185 -0.661301 7 C px
143 -0.638586 5 C dyy 84 -0.609301 3 O dxz
Vector 409 Occ=0.000000D+00 E= 6.901667D+00
MO Center= -1.5D+00, 1.7D+00, -1.1D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 1.411709 5 C px 101 1.284185 4 O s
97 1.183930 4 O s 155 -1.086557 6 C s
273 -1.045712 10 C py 39 -1.004752 2 C s
80 0.916246 3 O dyz 184 0.895429 7 C s
271 -0.896761 10 C s 76 -0.834298 3 O dxx
Vector 410 Occ=0.000000D+00 E= 6.914870D+00
MO Center= -5.5D-01, -2.3D+00, 7.9D-03, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
370 1.538120 13 O dyz 217 1.259370 8 C s
272 -1.204590 10 C px 97 1.153065 4 O s
128 1.123057 5 C py 155 -1.127394 6 C s
242 0.961009 9 C s 376 -0.939005 13 O dyz
160 -0.757513 6 C px 159 -0.676086 6 C s
Vector 411 Occ=0.000000D+00 E= 6.947999D+00
MO Center= 8.8D-01, -2.7D+00, -4.6D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.529100 5 C s 301 -1.286202 11 C px
273 -1.243190 10 C py 358 -1.208753 13 O s
338 1.101809 12 O dxy 315 1.060528 11 C dxy
127 1.010468 5 C px 329 0.996187 12 O s
362 -0.946165 13 O s 271 -0.837377 10 C s
Vector 412 Occ=0.000000D+00 E= 7.018928D+00
MO Center= -1.3D+00, 6.2D-01, -4.6D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 1.784019 5 C py 155 -1.484648 6 C s
272 -1.391576 10 C px 271 1.326107 10 C s
141 -1.013996 5 C dxy 242 0.930275 9 C s
170 -0.835794 6 C dxy 107 0.811197 4 O dxz
273 0.775487 10 C py 79 0.651652 3 O dyy
Vector 413 Occ=0.000000D+00 E= 7.027133D+00
MO Center= -6.6D-01, -1.7D+00, -1.1D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 1.350530 13 O dxz 155 1.112924 6 C s
374 -0.960800 13 O dxz 170 0.827530 6 C dxy
271 -0.801786 10 C s 128 -0.759337 5 C py
43 0.653872 2 C s 286 -0.613032 10 C dxy
339 -0.609931 12 O dxz 316 -0.551573 11 C dxz
Vector 414 Occ=0.000000D+00 E= 7.071019D+00
MO Center= -1.2D+00, 4.9D-01, 6.9D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.793468 4 O s 217 1.490737 8 C s
109 1.317876 4 O dyz 155 -1.304223 6 C s
122 -1.145502 5 C s 126 1.118150 5 C s
115 -0.996826 4 O dyz 140 -0.999170 5 C dxx
160 -0.855997 6 C px 159 -0.850937 6 C s
Vector 415 Occ=0.000000D+00 E= 7.122446D+00
MO Center= -4.1D-02, -1.6D+00, -2.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 1.059226 11 C dxy 341 -0.881608 12 O dyz
126 0.854766 5 C s 286 0.775399 10 C dxy
347 0.707825 12 O dyz 339 0.671090 12 O dxz
170 -0.637908 6 C dxy 43 -0.607093 2 C s
128 -0.560140 5 C py 345 -0.540018 12 O dxz
Vector 416 Occ=0.000000D+00 E= 7.132123D+00
MO Center= -6.0D-01, -6.4D-01, -2.5D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 1.214335 10 C dxy 170 -1.055237 6 C dxy
257 0.864365 9 C dxy 341 0.811959 12 O dyz
143 0.760493 5 C dyy 199 -0.687016 7 C dxy
107 0.655802 4 O dxz 409 -0.634641 17 H s
347 -0.608632 12 O dyz 140 -0.583426 5 C dxx
Vector 417 Occ=0.000000D+00 E= 7.197565D+00
MO Center= -1.1D+00, 6.2D-02, 1.2D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 -1.252971 5 C dxy 286 -1.232495 10 C dxy
107 1.144825 4 O dxz 106 1.008859 4 O dxy
113 -0.986014 4 O dxz 257 -0.944335 9 C dxy
97 -0.930870 4 O s 112 -0.893135 4 O dxy
315 -0.821189 11 C dxy 155 -0.799565 6 C s
Vector 418 Occ=0.000000D+00 E= 7.281110D+00
MO Center= -4.1D-01, -2.0D+00, -1.0D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 4.615719 13 O s 329 -3.031949 12 O s
301 3.002784 11 C px 272 -2.156539 10 C px
126 -2.122242 5 C s 333 -1.560464 12 O s
68 1.533698 3 O s 302 -1.487115 11 C py
362 1.417661 13 O s 242 1.396238 9 C s
Vector 419 Occ=0.000000D+00 E= 7.295930D+00
MO Center= -1.4D+00, 1.0D+00, -7.7D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.436847 3 O s 39 2.018407 2 C s
42 1.958039 2 C pz 101 -1.926687 4 O s
41 -1.870280 2 C py 56 -1.455383 2 C dyy
58 -1.353335 2 C dzz 300 1.306468 11 C s
69 -1.238502 3 O px 71 1.197882 3 O pz
Vector 420 Occ=0.000000D+00 E= 7.330532D+00
MO Center= 1.4D-01, -1.6D+00, -4.8D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.622241 3 O s 329 2.359620 12 O s
317 -2.190610 11 C dyy 286 1.967942 10 C dxy
97 1.780388 4 O s 242 1.641025 9 C s
271 -1.401838 10 C s 155 -1.308200 6 C s
330 -1.277840 12 O px 257 1.232611 9 C dxy
Vector 421 Occ=0.000000D+00 E= 7.367433D+00
MO Center= -7.4D-01, -8.3D-02, -5.7D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.041391 3 O s 97 2.760840 4 O s
53 -1.929650 2 C dxx 10 -1.686132 1 C s
358 1.630497 13 O s 39 1.314351 2 C s
35 -1.306417 2 C s 86 -1.151623 3 O dyz
71 1.132484 3 O pz 70 -1.110738 3 O py
Vector 422 Occ=0.000000D+00 E= 7.391579D+00
MO Center= -8.9D-02, -2.0D+00, -2.2D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 4.422329 13 O s 329 3.874379 12 O s
314 -2.558140 11 C dxx 126 2.415728 5 C s
68 -2.018590 3 O s 242 2.004049 9 C s
296 -1.922276 11 C s 317 -1.775788 11 C dyy
331 1.734844 12 O py 273 -1.687852 10 C py
Vector 423 Occ=0.000000D+00 E= 7.468869D+00
MO Center= -1.0D+00, -5.5D-01, 1.6D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.070999 5 C s 14 -2.005086 1 C s
97 1.933870 4 O s 271 -1.871510 10 C s
155 -1.720260 6 C s 329 1.701254 12 O s
43 1.643820 2 C s 213 -1.569385 8 C s
304 1.523940 11 C s 314 -1.363885 11 C dxx
Vector 424 Occ=0.000000D+00 E= 7.494969D+00
MO Center= -9.4D-01, -9.2D-01, 1.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 2.118154 12 O s 217 2.016313 8 C s
300 1.813534 11 C s 159 -1.788748 6 C s
141 1.770627 5 C dxy 43 -1.741416 2 C s
14 1.604157 1 C s 126 1.595405 5 C s
314 -1.439207 11 C dxx 304 1.417200 11 C s
Vector 425 Occ=0.000000D+00 E= 7.581860D+00
MO Center= -1.0D+00, -5.8D-01, 2.6D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.960716 4 O s 155 -2.552893 6 C s
127 2.471970 5 C px 98 2.329662 4 O px
122 -1.987194 5 C s 242 1.596006 9 C s
271 -1.557465 10 C s 272 -1.431187 10 C px
140 -1.292495 5 C dxx 143 -1.255167 5 C dyy
Vector 426 Occ=0.000000D+00 E= 7.652391D+00
MO Center= -9.0D-01, -1.2D+00, 2.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
273 -2.389670 10 C py 97 2.246400 4 O s
127 2.069299 5 C px 358 2.017071 13 O s
449 -1.879068 21 H s 98 1.868735 4 O px
126 1.748028 5 C s 140 -1.717245 5 C dxx
122 -1.592484 5 C s 373 -1.436563 13 O dxy
Vector 427 Occ=0.000000D+00 E= 8.613484D+00
MO Center= 1.8D+00, 7.1D-01, 3.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 3.548232 8 C s 126 3.453168 5 C s
180 3.326965 7 C s 238 3.065958 9 C s
151 3.039795 6 C s 14 2.793261 1 C s
184 2.592925 7 C s 43 -2.476982 2 C s
267 2.475154 10 C s 242 2.093225 9 C s
Vector 428 Occ=0.000000D+00 E= 8.742756D+00
MO Center= 1.5D+00, 4.5D-01, 2.9D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 -3.755596 9 C s 151 3.699003 6 C s
267 -3.584543 10 C s 180 3.034130 7 C s
271 -2.689044 10 C s 184 2.627058 7 C s
155 2.461745 6 C s 242 -2.264838 9 C s
284 1.683534 10 C dzz 255 1.657006 9 C dzz
Vector 429 Occ=0.000000D+00 E= 8.752129D+00
MO Center= 1.2D+00, 5.1D-01, 3.1D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.104322 5 C s 122 3.653258 5 C s
209 -3.525236 8 C s 213 -3.090082 8 C s
267 2.988716 10 C s 151 2.458157 6 C s
140 -2.433162 5 C dxx 134 -2.036883 5 C dxx
139 -2.044380 5 C dzz 137 -2.007847 5 C dyy
Vector 430 Occ=0.000000D+00 E= 8.823819D+00
MO Center= -3.1D+00, 8.5D-01, -2.1D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.125808 1 C s 6 5.980291 1 C s
39 4.125397 2 C s 14 3.513678 1 C s
43 -3.330876 2 C s 18 -2.829076 1 C dxx
21 -2.827315 1 C dyy 23 -2.825628 1 C dzz
35 2.689587 2 C s 27 -2.189528 1 C dyy
Vector 431 Occ=0.000000D+00 E= 8.898291D+00
MO Center= -1.4D+00, 1.3D-01, -2.9D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.136437 2 C s 10 -4.824881 1 C s
35 4.001237 2 C s 300 -3.980921 11 C s
296 -3.140423 11 C s 50 -2.305605 2 C dyy
52 -2.308385 2 C dzz 56 -2.301080 2 C dyy
58 -2.307530 2 C dzz 47 -2.250363 2 C dxx
Vector 432 Occ=0.000000D+00 E= 8.905534D+00
MO Center= -3.9D-01, -9.8D-01, -1.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 6.793176 11 C s 39 5.510457 2 C s
296 4.567511 11 C s 10 -3.327360 1 C s
304 2.680121 11 C s 35 2.518707 2 C s
308 -2.477005 11 C dxx 311 -2.479666 11 C dyy
313 -2.468849 11 C dzz 314 -2.460258 11 C dxx
Vector 433 Occ=0.000000D+00 E= 8.977198D+00
MO Center= 1.5D+00, 6.9D-01, 3.4D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.816840 7 C s 271 5.360567 10 C s
155 -4.574286 6 C s 242 -4.181071 9 C s
188 -3.525608 7 C s 304 3.464235 11 C s
180 3.339959 7 C s 151 -2.710424 6 C s
267 2.679133 10 C s 300 -2.614311 11 C s
Vector 434 Occ=0.000000D+00 E= 8.994691D+00
MO Center= 1.6D+00, 4.9D-01, 2.9D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.124851 5 C s 213 5.626965 8 C s
155 -4.426434 6 C s 217 -4.340431 8 C s
159 3.657984 6 C s 242 -3.365874 9 C s
209 3.267969 8 C s 271 -2.664752 10 C s
122 2.526920 5 C s 140 -2.363079 5 C dxx
Vector 435 Occ=0.000000D+00 E= 9.105394D+00
MO Center= 1.5D+00, 3.7D-01, 2.8D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.135317 5 C s 271 -8.148283 10 C s
242 7.002182 9 C s 155 -6.588144 6 C s
213 -6.262533 8 C s 184 6.009472 7 C s
300 2.928773 11 C s 238 2.346422 9 C s
209 -2.154278 8 C s 217 2.092451 8 C s
Vector 436 Occ=0.000000D+00 E= 1.773416D+01
MO Center= -1.2D-01, -2.4D+00, -1.6D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
354 5.822232 13 O s 325 4.994864 12 O s
358 4.320508 13 O s 329 3.927622 12 O s
217 2.913993 8 C s 366 -2.472249 13 O dxx
369 -2.474710 13 O dyy 371 -2.484008 13 O dzz
337 -2.113308 12 O dxx 340 -2.118284 12 O dyy
Vector 437 Occ=0.000000D+00 E= 1.785575D+01
MO Center= -1.5D+00, 1.6D+00, -1.0D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 7.185261 3 O s 68 6.777903 3 O s
76 -3.143133 3 O dxx 79 -3.148075 3 O dyy
81 -3.148406 3 O dzz 217 -2.733797 8 C s
82 -2.694178 3 O dxx 85 -2.647852 3 O dyy
87 -2.644998 3 O dzz 72 -2.423552 3 O s
Vector 438 Occ=0.000000D+00 E= 1.798327D+01
MO Center= 9.6D-02, -2.3D+00, -2.0D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 6.091775 12 O s 325 5.404473 12 O s
358 -4.890396 13 O s 354 -4.360170 13 O s
126 2.880747 5 C s 337 -2.416625 12 O dxx
340 -2.425013 12 O dyy 342 -2.421490 12 O dzz
97 2.402134 4 O s 93 2.216326 4 O s
Vector 439 Occ=0.000000D+00 E= 1.801776D+01
MO Center= -1.1D+00, 6.4D-02, 3.2D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.550607 4 O s 93 6.741929 4 O s
108 -3.080365 4 O dyy 105 -3.057707 4 O dxx
110 -3.071827 4 O dzz 111 -2.885153 4 O dxx
116 -2.794838 4 O dzz 114 -2.779382 4 O dyy
127 2.374769 5 C px 68 -2.342095 3 O s
Vector 440 Occ=0.000000D+00 E= 3.482799D+01
MO Center= 1.8D+00, 6.3D-01, 3.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.068977 5 C s 242 3.275376 9 C s
14 3.236718 1 C s 209 3.228673 8 C s
184 3.163831 7 C s 151 2.861975 6 C s
238 2.711574 9 C s 180 2.692251 7 C s
43 -2.545858 2 C s 205 -2.154989 8 C s
Vector 441 Occ=0.000000D+00 E= 3.535129D+01
MO Center= -3.1D+00, 8.1D-01, -1.6D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.637670 1 C s 6 5.630703 1 C s
14 4.423836 1 C s 43 -4.206335 2 C s
2 -4.152141 1 C s 39 3.957762 2 C s
18 -2.541722 1 C dxx 21 -2.530464 1 C dyy
23 -2.528938 1 C dzz 24 -2.485172 1 C dxx
Vector 442 Occ=0.000000D+00 E= 3.582754D+01
MO Center= 1.5D+00, 8.4D-02, 2.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 7.049909 11 C s 184 -5.760995 7 C s
242 4.300735 9 C s 271 -4.255503 10 C s
180 -3.978844 7 C s 176 3.104830 7 C s
296 2.831470 11 C s 292 -2.718754 11 C s
43 2.692940 2 C s 14 -2.544311 1 C s
Vector 443 Occ=0.000000D+00 E= 3.588767D+01
MO Center= -2.0D+00, 1.0D+00, -3.1D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.619756 2 C s 10 -5.919028 1 C s
35 4.237076 2 C s 31 -4.175982 2 C s
53 -3.371586 2 C dxx 56 -3.308183 2 C dyy
58 -3.245900 2 C dzz 50 -2.566580 2 C dyy
52 -2.570312 2 C dzz 47 -2.532936 2 C dxx
Vector 444 Occ=0.000000D+00 E= 3.596679D+01
MO Center= 1.7D+00, 9.7D-01, 3.8D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.153252 6 C s 213 -5.356741 8 C s
217 4.755403 8 C s 242 4.536042 9 C s
151 3.606911 6 C s 209 -3.249100 8 C s
147 -3.133441 6 C s 160 -2.793122 6 C px
172 -2.723815 6 C dyy 205 2.675929 8 C s
Vector 445 Occ=0.000000D+00 E= 3.614783D+01
MO Center= 1.3D+00, -4.7D-01, 1.1D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.762002 8 C s 304 -5.351235 11 C s
188 4.834313 7 C s 184 -4.100328 7 C s
267 -3.981246 10 C s 271 -3.922907 10 C s
300 -3.675128 11 C s 296 -3.531531 11 C s
209 3.171267 8 C s 159 3.028236 6 C s
Vector 446 Occ=0.000000D+00 E= 3.630662D+01
MO Center= 1.2D+00, -4.9D-01, 1.2D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 5.016007 10 C s 300 -4.683135 11 C s
238 4.511779 9 C s 126 -4.146135 5 C s
151 -3.412432 6 C s 234 -2.793951 9 C s
285 -2.382983 10 C dxx 127 -2.296651 5 C px
292 2.298157 11 C s 217 2.256850 8 C s
Vector 447 Occ=0.000000D+00 E= 3.639559D+01
MO Center= 7.2D-01, 2.6D-01, 2.6D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.893986 5 C s 122 3.716064 5 C s
242 -3.269233 9 C s 267 3.182538 10 C s
118 -3.090801 5 C s 180 -3.100080 7 C s
140 -3.002610 5 C dxx 217 -2.799909 8 C s
184 -2.603103 7 C s 300 -2.579061 11 C s
Vector 448 Occ=0.000000D+00 E= 3.686535D+01
MO Center= 9.4D-01, 4.0D-01, 3.0D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.996281 5 C s 271 -5.746005 10 C s
155 -4.441356 6 C s 122 4.085675 5 C s
242 3.936475 9 C s 300 3.636349 11 C s
118 -3.063631 5 C s 151 -2.978141 6 C s
209 -2.982715 8 C s 238 2.965627 9 C s
Vector 449 Occ=0.000000D+00 E= 6.723211D+01
MO Center= 1.3D-01, -2.4D+00, -2.9D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 4.697635 12 O s 325 3.923535 12 O s
354 3.372166 13 O s 358 3.265954 13 O s
321 -3.196082 12 O s 217 2.872312 8 C s
350 -2.693463 13 O s 159 -2.092545 6 C s
320 2.000406 12 O s 343 -1.831078 12 O dxx
Vector 450 Occ=0.000000D+00 E= 6.768149D+01
MO Center= -1.5D+00, 1.5D+00, -1.1D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.227372 3 O s 64 4.980524 3 O s
60 -4.200178 3 O s 217 -2.694026 8 C s
59 2.612512 3 O s 82 -2.518517 3 O dxx
85 -2.482309 3 O dyy 87 -2.482156 3 O dzz
72 -2.457343 3 O s 76 -2.287064 3 O dxx
Vector 451 Occ=0.000000D+00 E= 6.811354D+01
MO Center= -4.8D-02, -2.6D+00, -1.4D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 -6.060547 13 O s 329 5.913794 12 O s
354 -3.814489 13 O s 325 3.327054 12 O s
350 3.287309 13 O s 321 -2.910902 12 O s
126 2.728708 5 C s 272 2.320326 10 C px
377 2.065795 13 O dzz 349 -2.033599 13 O s
Vector 452 Occ=0.000000D+00 E= 6.898135D+01
MO Center= -1.2D+00, 3.4D-01, 4.7D-01, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.802626 4 O s 93 5.084117 4 O s
89 -4.476712 4 O s 127 3.170139 5 C px
217 -3.150915 8 C s 111 -3.052369 4 O dxx
116 -2.950611 4 O dzz 114 -2.921815 4 O dyy
88 2.742737 4 O s 108 -2.496324 4 O dyy
center of mass
--------------
x = 0.03231299 y = -0.04959132 z = -0.00646394
moments of inertia (a.u.)
------------------
1824.192818918256 272.948002439601 -218.005314514150
272.948002439601 2323.579253810472 -34.690529906737
-218.005314514150 -34.690529906737 3832.639737438661
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -47.000000 -47.000000 94.000000
1 1 0 0 -0.660551 -0.288265 -0.288265 -0.084022
1 0 1 0 1.578701 0.584059 0.584059 0.410583
1 0 0 1 0.845726 -0.073037 -0.073037 0.991800
2 2 0 0 -42.584154 -630.667154 -630.667154 1218.750155
2 1 1 0 3.145997 69.588286 69.588286 -136.030576
2 1 0 1 -0.360986 -57.465553 -57.465553 114.570120
2 0 2 0 -65.532736 -468.929835 -468.929835 872.326934
2 0 1 1 1.810858 -10.798457 -10.798457 23.407772
2 0 0 2 -58.078906 -70.950081 -70.950081 83.821255
Saving state for dft with suffix hess
/home/bylaska/Projects/Work/RUNARROWS/dft-pbe0-179965.movecs
initial hessian
zero matrix
atom: 1 xyz: 1(+) wall time: 9144.3 date: Sun Nov 19 13:54:29 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C9H8O4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.62207E-07
Largest S eigenvalue : 7.78511E-06
Time after variat. SCF: 9151.0
Time prior to 1st pass: 9151.1
Total DFT energy = -648.178782936714
One electron energy = -2430.757833192374
Coulomb energy = 1088.170429301802
Exchange-Corr. energy = -85.540329621590
Nuclear repulsion energy = 779.948950575448
Numeric. integr. density = 93.999994339182
Total iterative time = 179.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -6.537644 1.439545 -0.279313 0.005181 -0.000321 0.000225
2 C -3.834767 2.064251 -0.739381 0.000000 0.000000 0.000000
3 O -3.016884 3.531555 -2.234235 0.000000 0.000000 0.000000
4 O -2.319921 0.650078 0.849181 0.000000 0.000000 0.000000
5 C 0.297975 0.877867 0.664763 0.000000 0.000000 0.000000
6 C 1.420018 3.205704 1.060986 0.000000 0.000000 0.000000
7 C 4.026394 3.407081 0.981807 0.000000 0.000000 0.000000
8 C 5.499968 1.287612 0.510594 0.000000 0.000000 0.000000
9 C 4.353410 -1.025975 0.129427 0.000000 0.000000 0.000000
10 C 1.732017 -1.285224 0.205147 0.000000 0.000000 0.000000
11 C 0.722777 -3.905811 -0.206318 0.000000 0.000000 0.000000
12 O 2.056738 -5.604520 -0.891884 0.000000 0.000000 0.000000
13 O -1.732142 -4.306576 0.257307 0.000000 0.000000 0.000000
14 H -6.988764 1.584779 1.727352 0.000000 0.000000 0.000000
15 H -6.916763 -0.505541 -0.860684 0.000000 0.000000 0.000000
16 H -7.728927 2.713950 -1.369879 0.000000 0.000000 0.000000
17 H 0.250256 4.842796 1.409489 0.000000 0.000000 0.000000
18 H 4.903866 5.229603 1.288797 0.000000 0.000000 0.000000
19 H 7.538140 1.442025 0.447126 0.000000 0.000000 0.000000
20 H 5.446527 -2.713815 -0.239639 0.000000 0.000000 0.000000
21 H -2.511576 -2.737812 0.780004 0.000000 0.000000 0.000000
atom: 1 xyz: 1(-) wall time: 9401.8 date: Sun Nov 19 13:58:47 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C9H8O4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.62716E-07
Largest S eigenvalue : 7.78770E-06
Time after variat. SCF: 9408.7
Time prior to 1st pass: 9408.8
Total DFT energy = -648.178783890256
One electron energy = -2430.309871717568
Coulomb energy = 1087.943658528837
Exchange-Corr. energy = -85.539272301423
Nuclear repulsion energy = 779.726701599898
Numeric. integr. density = 93.999994327675
Total iterative time = 178.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -6.557644 1.439545 -0.279313 -0.005048 0.000373 -0.000294
2 C -3.834767 2.064251 -0.739381 0.000000 0.000000 0.000000
3 O -3.016884 3.531555 -2.234235 0.000000 0.000000 0.000000
4 O -2.319921 0.650078 0.849181 0.000000 0.000000 0.000000
5 C 0.297975 0.877867 0.664763 0.000000 0.000000 0.000000
6 C 1.420018 3.205704 1.060986 0.000000 0.000000 0.000000
7 C 4.026394 3.407081 0.981807 0.000000 0.000000 0.000000
8 C 5.499968 1.287612 0.510594 0.000000 0.000000 0.000000
9 C 4.353410 -1.025975 0.129427 0.000000 0.000000 0.000000
10 C 1.732017 -1.285224 0.205147 0.000000 0.000000 0.000000
11 C 0.722777 -3.905811 -0.206318 0.000000 0.000000 0.000000
12 O 2.056738 -5.604520 -0.891884 0.000000 0.000000 0.000000
13 O -1.732142 -4.306576 0.257307 0.000000 0.000000 0.000000
14 H -6.988764 1.584779 1.727352 0.000000 0.000000 0.000000
15 H -6.916763 -0.505541 -0.860684 0.000000 0.000000 0.000000
16 H -7.728927 2.713950 -1.369879 0.000000 0.000000 0.000000
17 H 0.250256 4.842796 1.409489 0.000000 0.000000 0.000000
18 H 4.903866 5.229603 1.288797 0.000000 0.000000 0.000000
19 H 7.538140 1.442025 0.447126 0.000000 0.000000 0.000000
20 H 5.446527 -2.713815 -0.239639 0.000000 0.000000 0.000000
21 H -2.511576 -2.737812 0.780004 0.000000 0.000000 0.000000
atom: 1 xyz: 2(+) wall time: 9659.2 date: Sun Nov 19 14:03:04 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C9H8O4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.62595E-07
Largest S eigenvalue : 7.78510E-06
Time after variat. SCF: 9666.2
Time prior to 1st pass: 9666.3
Total DFT energy = -648.178781410109
One electron energy = -2430.531783962103
Coulomb energy = 1088.055703517280
Exchange-Corr. energy = -85.539811444694
Nuclear repulsion energy = 779.837110479409
Numeric. integr. density = 93.999994693549
Total iterative time = 174.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -6.547644 1.449545 -0.279313 -0.000343 0.005597 -0.000368
2 C -3.834767 2.064251 -0.739381 0.000000 0.000000 0.000000
3 O -3.016884 3.531555 -2.234235 0.000000 0.000000 0.000000
4 O -2.319921 0.650078 0.849181 0.000000 0.000000 0.000000
5 C 0.297975 0.877867 0.664763 0.000000 0.000000 0.000000
6 C 1.420018 3.205704 1.060986 0.000000 0.000000 0.000000
7 C 4.026394 3.407081 0.981807 0.000000 0.000000 0.000000
8 C 5.499968 1.287612 0.510594 0.000000 0.000000 0.000000
9 C 4.353410 -1.025975 0.129427 0.000000 0.000000 0.000000
10 C 1.732017 -1.285224 0.205147 0.000000 0.000000 0.000000
11 C 0.722777 -3.905811 -0.206318 0.000000 0.000000 0.000000
12 O 2.056738 -5.604520 -0.891884 0.000000 0.000000 0.000000
13 O -1.732142 -4.306576 0.257307 0.000000 0.000000 0.000000
14 H -6.988764 1.584779 1.727352 0.000000 0.000000 0.000000
15 H -6.916763 -0.505541 -0.860684 0.000000 0.000000 0.000000
16 H -7.728927 2.713950 -1.369879 0.000000 0.000000 0.000000
17 H 0.250256 4.842796 1.409489 0.000000 0.000000 0.000000
18 H 4.903866 5.229603 1.288797 0.000000 0.000000 0.000000
19 H 7.538140 1.442025 0.447126 0.000000 0.000000 0.000000
20 H 5.446527 -2.713815 -0.239639 0.000000 0.000000 0.000000
21 H -2.511576 -2.737812 0.780004 0.000000 0.000000 0.000000
atom: 1 xyz: 2(-) wall time: 9914.7 date: Sun Nov 19 14:07:19 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C9H8O4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.62333E-07
Largest S eigenvalue : 7.78777E-06
Time after variat. SCF: 9921.6
Time prior to 1st pass: 9921.7
Total DFT energy = -648.178781006749
One electron energy = -2430.534756484245
Coulomb energy = 1088.057743769468
Exchange-Corr. energy = -85.539777935386
Nuclear repulsion energy = 779.838009643415
Numeric. integr. density = 93.999993981251
Total iterative time = 175.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -6.547644 1.429545 -0.279313 0.000340 -0.005684 0.000262
2 C -3.834767 2.064251 -0.739381 0.000000 0.000000 0.000000
3 O -3.016884 3.531555 -2.234235 0.000000 0.000000 0.000000
4 O -2.319921 0.650078 0.849181 0.000000 0.000000 0.000000
5 C 0.297975 0.877867 0.664763 0.000000 0.000000 0.000000
6 C 1.420018 3.205704 1.060986 0.000000 0.000000 0.000000
7 C 4.026394 3.407081 0.981807 0.000000 0.000000 0.000000
8 C 5.499968 1.287612 0.510594 0.000000 0.000000 0.000000
9 C 4.353410 -1.025975 0.129427 0.000000 0.000000 0.000000
10 C 1.732017 -1.285224 0.205147 0.000000 0.000000 0.000000
11 C 0.722777 -3.905811 -0.206318 0.000000 0.000000 0.000000
12 O 2.056738 -5.604520 -0.891884 0.000000 0.000000 0.000000
13 O -1.732142 -4.306576 0.257307 0.000000 0.000000 0.000000
14 H -6.988764 1.584779 1.727352 0.000000 0.000000 0.000000
15 H -6.916763 -0.505541 -0.860684 0.000000 0.000000 0.000000
16 H -7.728927 2.713950 -1.369879 0.000000 0.000000 0.000000
17 H 0.250256 4.842796 1.409489 0.000000 0.000000 0.000000
18 H 4.903866 5.229603 1.288797 0.000000 0.000000 0.000000
19 H 7.538140 1.442025 0.447126 0.000000 0.000000 0.000000
20 H 5.446527 -2.713815 -0.239639 0.000000 0.000000 0.000000
21 H -2.511576 -2.737812 0.780004 0.000000 0.000000 0.000000
atom: 1 xyz: 3(+) wall time: 10170.1 date: Sun Nov 19 14:11:35 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C9H8O4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.62208E-07
Largest S eigenvalue : 7.78665E-06
Time after variat. SCF: 10176.8
Time prior to 1st pass: 10176.9
Total DFT energy = -648.178780525380
One electron energy = -2430.524583166678
Coulomb energy = 1088.053203743718
Exchange-Corr. energy = -85.539753872957
Nuclear repulsion energy = 779.832352770537
Numeric. integr. density = 93.999994112931
Total iterative time = 179.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -6.547644 1.439545 -0.269313 0.000253 -0.000299 0.005798
2 C -3.834767 2.064251 -0.739381 0.000000 0.000000 0.000000
3 O -3.016884 3.531555 -2.234235 0.000000 0.000000 0.000000
4 O -2.319921 0.650078 0.849181 0.000000 0.000000 0.000000
5 C 0.297975 0.877867 0.664763 0.000000 0.000000 0.000000
6 C 1.420018 3.205704 1.060986 0.000000 0.000000 0.000000
7 C 4.026394 3.407081 0.981807 0.000000 0.000000 0.000000
8 C 5.499968 1.287612 0.510594 0.000000 0.000000 0.000000
9 C 4.353410 -1.025975 0.129427 0.000000 0.000000 0.000000
10 C 1.732017 -1.285224 0.205147 0.000000 0.000000 0.000000
11 C 0.722777 -3.905811 -0.206318 0.000000 0.000000 0.000000
12 O 2.056738 -5.604520 -0.891884 0.000000 0.000000 0.000000
13 O -1.732142 -4.306576 0.257307 0.000000 0.000000 0.000000
14 H -6.988764 1.584779 1.727352 0.000000 0.000000 0.000000
15 H -6.916763 -0.505541 -0.860684 0.000000 0.000000 0.000000
16 H -7.728927 2.713950 -1.369879 0.000000 0.000000 0.000000
17 H 0.250256 4.842796 1.409489 0.000000 0.000000 0.000000
18 H 4.903866 5.229603 1.288797 0.000000 0.000000 0.000000
19 H 7.538140 1.442025 0.447126 0.000000 0.000000 0.000000
20 H 5.446527 -2.713815 -0.239639 0.000000 0.000000 0.000000
21 H -2.511576 -2.737812 0.780004 0.000000 0.000000 0.000000
atom: 1 xyz: 3(-) wall time: 10429.4 date: Sun Nov 19 14:15:54 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C9H8O4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.62716E-07
Largest S eigenvalue : 7.78618E-06
Time after variat. SCF: 10435.9
Time prior to 1st pass: 10436.0
Total DFT energy = -648.178780684557
One electron energy = -2430.541877814479
Coulomb energy = 1088.060203695631
Exchange-Corr. energy = -85.539835791963
Nuclear repulsion energy = 779.842729226254
Numeric. integr. density = 93.999994564309
Total iterative time = 177.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -6.547644 1.439545 -0.289313 -0.000256 0.000329 -0.005715
2 C -3.834767 2.064251 -0.739381 0.000000 0.000000 0.000000
3 O -3.016884 3.531555 -2.234235 0.000000 0.000000 0.000000
4 O -2.319921 0.650078 0.849181 0.000000 0.000000 0.000000
5 C 0.297975 0.877867 0.664763 0.000000 0.000000 0.000000
6 C 1.420018 3.205704 1.060986 0.000000 0.000000 0.000000
7 C 4.026394 3.407081 0.981807 0.000000 0.000000 0.000000
8 C 5.499968 1.287612 0.510594 0.000000 0.000000 0.000000
9 C 4.353410 -1.025975 0.129427 0.000000 0.000000 0.000000
10 C 1.732017 -1.285224 0.205147 0.000000 0.000000 0.000000
11 C 0.722777 -3.905811 -0.206318 0.000000 0.000000 0.000000
12 O 2.056738 -5.604520 -0.891884 0.000000 0.000000 0.000000
13 O -1.732142 -4.306576 0.257307 0.000000 0.000000 0.000000
14 H -6.988764 1.584779 1.727352 0.000000 0.000000 0.000000
15 H -6.916763 -0.505541 -0.860684 0.000000 0.000000 0.000000
16 H -7.728927 2.713950 -1.369879 0.000000 0.000000 0.000000
17 H 0.250256 4.842796 1.409489 0.000000 0.000000 0.000000
18 H 4.903866 5.229603 1.288797 0.000000 0.000000 0.000000
19 H 7.538140 1.442025 0.447126 0.000000 0.000000 0.000000
20 H 5.446527 -2.713815 -0.239639 0.000000 0.000000 0.000000
21 H -2.511576 -2.737812 0.780004 0.000000 0.000000 0.000000
atom: 2 xyz: 1(+) wall time: 10685.2 date: Sun Nov 19 14:20:10 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C9H8O4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.62454E-07
Largest S eigenvalue : 7.78569E-06
Time after variat. SCF: 10691.7
Time prior to 1st pass: 10691.8
Total DFT energy = -648.178775193470
One electron energy = -2430.676594761127
Coulomb energy = 1088.117002473346
Exchange-Corr. energy = -85.540358580731
Nuclear repulsion energy = 779.921175675042
Numeric. integr. density = 93.999994696814
Total iterative time = 176.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -6.547644 1.439545 -0.279313 -0.002005 -0.000210 0.000157
2 C -3.824767 2.064251 -0.739381 0.006489 0.001815 -0.001637
3 O -3.016884 3.531555 -2.234235 0.000000 0.000000 0.000000
4 O -2.319921 0.650078 0.849181 0.000000 0.000000 0.000000
5 C 0.297975 0.877867 0.664763 0.000000 0.000000 0.000000
6 C 1.420018 3.205704 1.060986 0.000000 0.000000 0.000000
7 C 4.026394 3.407081 0.981807 0.000000 0.000000 0.000000
8 C 5.499968 1.287612 0.510594 0.000000 0.000000 0.000000
9 C 4.353410 -1.025975 0.129427 0.000000 0.000000 0.000000
10 C 1.732017 -1.285224 0.205147 0.000000 0.000000 0.000000
11 C 0.722777 -3.905811 -0.206318 0.000000 0.000000 0.000000
12 O 2.056738 -5.604520 -0.891884 0.000000 0.000000 0.000000
13 O -1.732142 -4.306576 0.257307 0.000000 0.000000 0.000000
14 H -6.988764 1.584779 1.727352 0.000000 0.000000 0.000000
15 H -6.916763 -0.505541 -0.860684 0.000000 0.000000 0.000000
16 H -7.728927 2.713950 -1.369879 0.000000 0.000000 0.000000
17 H 0.250256 4.842796 1.409489 0.000000 0.000000 0.000000
18 H 4.903866 5.229603 1.288797 0.000000 0.000000 0.000000
19 H 7.538140 1.442025 0.447126 0.000000 0.000000 0.000000
20 H 5.446527 -2.713815 -0.239639 0.000000 0.000000 0.000000
21 H -2.511576 -2.737812 0.780004 0.000000 0.000000 0.000000
atom: 2 xyz: 1(-) wall time: 10960.9 date: Sun Nov 19 14:24:46 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C9H8O4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.62472E-07
Largest S eigenvalue : 7.78713E-06
Time after variat. SCF: 10967.5
Time prior to 1st pass: 10967.6
Total DFT energy = -648.178775385281
One electron energy = -2430.390653578965
Coulomb energy = 1087.996860014860
Exchange-Corr. energy = -85.539280462846
Nuclear repulsion energy = 779.754298641670
Numeric. integr. density = 93.999993965266
Total iterative time = 179.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -6.547644 1.439545 -0.279313 0.002118 0.000227 -0.000201
2 C -3.844767 2.064251 -0.739381 -0.006515 -0.001866 0.001677
3 O -3.016884 3.531555 -2.234235 0.000000 0.000000 0.000000
4 O -2.319921 0.650078 0.849181 0.000000 0.000000 0.000000
5 C 0.297975 0.877867 0.664763 0.000000 0.000000 0.000000
6 C 1.420018 3.205704 1.060986 0.000000 0.000000 0.000000
7 C 4.026394 3.407081 0.981807 0.000000 0.000000 0.000000
8 C 5.499968 1.287612 0.510594 0.000000 0.000000 0.000000
9 C 4.353410 -1.025975 0.129427 0.000000 0.000000 0.000000
10 C 1.732017 -1.285224 0.205147 0.000000 0.000000 0.000000
11 C 0.722777 -3.905811 -0.206318 0.000000 0.000000 0.000000
12 O 2.056738 -5.604520 -0.891884 0.000000 0.000000 0.000000
13 O -1.732142 -4.306576 0.257307 0.000000 0.000000 0.000000
14 H -6.988764 1.584779 1.727352 0.000000 0.000000 0.000000
15 H -6.916763 -0.505541 -0.860684 0.000000 0.000000 0.000000
16 H -7.728927 2.713950 -1.369879 0.000000 0.000000 0.000000
17 H 0.250256 4.842796 1.409489 0.000000 0.000000 0.000000
18 H 4.903866 5.229603 1.288797 0.000000 0.000000 0.000000
19 H 7.538140 1.442025 0.447126 0.000000 0.000000 0.000000
20 H 5.446527 -2.713815 -0.239639 0.000000 0.000000 0.000000
21 H -2.511576 -2.737812 0.780004 0.000000 0.000000 0.000000
atom: 2 xyz: 2(+) wall time: 11237.3 date: Sun Nov 19 14:29:22 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C9H8O4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.62685E-07
Largest S eigenvalue : 7.79080E-06
Time after variat. SCF: 11243.8
Time prior to 1st pass: 11243.9
Total DFT energy = -648.178781598381
One electron energy = -2430.507341066787
Coulomb energy = 1088.048125302911
Exchange-Corr. energy = -85.541121850925
Nuclear repulsion energy = 779.821556016420
Numeric. integr. density = 93.999994466834
Total iterative time = 294.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -6.547644 1.439545 -0.279313 -0.000199 -0.000873 -0.000061
2 C -3.834767 2.074251 -0.739381 0.001883 0.005621 -0.003376
3 O -3.016884 3.531555 -2.234235 0.000000 0.000000 0.000000
4 O -2.319921 0.650078 0.849181 0.000000 0.000000 0.000000
5 C 0.297975 0.877867 0.664763 0.000000 0.000000 0.000000
6 C 1.420018 3.205704 1.060986 0.000000 0.000000 0.000000
7 C 4.026394 3.407081 0.981807 0.000000 0.000000 0.000000
8 C 5.499968 1.287612 0.510594 0.000000 0.000000 0.000000
9 C 4.353410 -1.025975 0.129427 0.000000 0.000000 0.000000
10 C 1.732017 -1.285224 0.205147 0.000000 0.000000 0.000000
11 C 0.722777 -3.905811 -0.206318 0.000000 0.000000 0.000000
12 O 2.056738 -5.604520 -0.891884 0.000000 0.000000 0.000000
13 O -1.732142 -4.306576 0.257307 0.000000 0.000000 0.000000
14 H -6.988764 1.584779 1.727352 0.000000 0.000000 0.000000
15 H -6.916763 -0.505541 -0.860684 0.000000 0.000000 0.000000
16 H -7.728927 2.713950 -1.369879 0.000000 0.000000 0.000000
17 H 0.250256 4.842796 1.409489 0.000000 0.000000 0.000000
18 H 4.903866 5.229603 1.288797 0.000000 0.000000 0.000000
19 H 7.538140 1.442025 0.447126 0.000000 0.000000 0.000000
20 H 5.446527 -2.713815 -0.239639 0.000000 0.000000 0.000000
21 H -2.511576 -2.737812 0.780004 0.000000 0.000000 0.000000
atom: 2 xyz: 2(-) wall time: 11625.7 date: Sun Nov 19 14:35:50 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C9H8O4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.62238E-07
Largest S eigenvalue : 7.78215E-06
Time after variat. SCF: 11632.3
Time prior to 1st pass: 11632.4
Total DFT energy = -648.178781274735
One electron energy = -2430.559259570808
Coulomb energy = 1088.065322402514
Exchange-Corr. energy = -85.538483254156
Nuclear repulsion energy = 779.853639147714
Numeric. integr. density = 93.999994191631
Total iterative time = 294.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -6.547644 1.439545 -0.279313 0.000246 0.000871 0.000028
2 C -3.834767 2.054251 -0.739381 -0.001788 -0.005609 0.003318
3 O -3.016884 3.531555 -2.234235 0.000000 0.000000 0.000000
4 O -2.319921 0.650078 0.849181 0.000000 0.000000 0.000000
5 C 0.297975 0.877867 0.664763 0.000000 0.000000 0.000000
6 C 1.420018 3.205704 1.060986 0.000000 0.000000 0.000000
7 C 4.026394 3.407081 0.981807 0.000000 0.000000 0.000000
8 C 5.499968 1.287612 0.510594 0.000000 0.000000 0.000000
9 C 4.353410 -1.025975 0.129427 0.000000 0.000000 0.000000
10 C 1.732017 -1.285224 0.205147 0.000000 0.000000 0.000000
11 C 0.722777 -3.905811 -0.206318 0.000000 0.000000 0.000000
12 O 2.056738 -5.604520 -0.891884 0.000000 0.000000 0.000000
13 O -1.732142 -4.306576 0.257307 0.000000 0.000000 0.000000
14 H -6.988764 1.584779 1.727352 0.000000 0.000000 0.000000
15 H -6.916763 -0.505541 -0.860684 0.000000 0.000000 0.000000
16 H -7.728927 2.713950 -1.369879 0.000000 0.000000 0.000000
17 H 0.250256 4.842796 1.409489 0.000000 0.000000 0.000000
18 H 4.903866 5.229603 1.288797 0.000000 0.000000 0.000000
19 H 7.538140 1.442025 0.447126 0.000000 0.000000 0.000000
20 H 5.446527 -2.713815 -0.239639 0.000000 0.000000 0.000000
21 H -2.511576 -2.737812 0.780004 0.000000 0.000000 0.000000
atom: 2 xyz: 3(+) wall time: 12014.3 date: Sun Nov 19 14:42:19 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C9H8O4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.62519E-07
Largest S eigenvalue : 7.78558E-06
Time after variat. SCF: 12020.9
Time prior to 1st pass: 12021.0
Total DFT energy = -648.178781064251
One electron energy = -2430.534844937572
Coulomb energy = 1088.052332695576
Exchange-Corr. energy = -85.538450046066
Nuclear repulsion energy = 779.842181223811
Numeric. integr. density = 93.999994167953
Total iterative time = 297.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -6.547644 1.439545 -0.279313 0.000172 -0.000046 -0.000878
2 C -3.834767 2.064251 -0.729381 -0.001608 -0.003322 0.005672
3 O -3.016884 3.531555 -2.234235 0.000000 0.000000 0.000000
4 O -2.319921 0.650078 0.849181 0.000000 0.000000 0.000000
5 C 0.297975 0.877867 0.664763 0.000000 0.000000 0.000000
6 C 1.420018 3.205704 1.060986 0.000000 0.000000 0.000000
7 C 4.026394 3.407081 0.981807 0.000000 0.000000 0.000000
8 C 5.499968 1.287612 0.510594 0.000000 0.000000 0.000000
9 C 4.353410 -1.025975 0.129427 0.000000 0.000000 0.000000
10 C 1.732017 -1.285224 0.205147 0.000000 0.000000 0.000000
11 C 0.722777 -3.905811 -0.206318 0.000000 0.000000 0.000000
12 O 2.056738 -5.604520 -0.891884 0.000000 0.000000 0.000000
13 O -1.732142 -4.306576 0.257307 0.000000 0.000000 0.000000
14 H -6.988764 1.584779 1.727352 0.000000 0.000000 0.000000
15 H -6.916763 -0.505541 -0.860684 0.000000 0.000000 0.000000
16 H -7.728927 2.713950 -1.369879 0.000000 0.000000 0.000000
17 H 0.250256 4.842796 1.409489 0.000000 0.000000 0.000000
18 H 4.903866 5.229603 1.288797 0.000000 0.000000 0.000000
19 H 7.538140 1.442025 0.447126 0.000000 0.000000 0.000000
20 H 5.446527 -2.713815 -0.239639 0.000000 0.000000 0.000000
21 H -2.511576 -2.737812 0.780004 0.000000 0.000000 0.000000
atom: 2 xyz: 3(-) wall time: 12409.4 date: Sun Nov 19 14:48:54 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C9H8O4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.62400E-07
Largest S eigenvalue : 7.78720E-06
Time after variat. SCF: 12415.9
Time prior to 1st pass: 12416.0
Total DFT energy = -648.178781152928
One electron energy = -2430.531753221282
Coulomb energy = 1088.061129319197
Exchange-Corr. energy = -85.541160813833
Nuclear repulsion energy = 779.833003562989
Numeric. integr. density = 93.999994517348
Total iterative time = 299.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -6.547644 1.439545 -0.279313 -0.000126 0.000048 0.000850
2 C -3.834767 2.064251 -0.749381 0.001714 0.003370 -0.005695
3 O -3.016884 3.531555 -2.234235 0.000000 0.000000 0.000000
4 O -2.319921 0.650078 0.849181 0.000000 0.000000 0.000000
5 C 0.297975 0.877867 0.664763 0.000000 0.000000 0.000000
6 C 1.420018 3.205704 1.060986 0.000000 0.000000 0.000000
7 C 4.026394 3.407081 0.981807 0.000000 0.000000 0.000000
8 C 5.499968 1.287612 0.510594 0.000000 0.000000 0.000000
9 C 4.353410 -1.025975 0.129427 0.000000 0.000000 0.000000
10 C 1.732017 -1.285224 0.205147 0.000000 0.000000 0.000000
11 C 0.722777 -3.905811 -0.206318 0.000000 0.000000 0.000000
12 O 2.056738 -5.604520 -0.891884 0.000000 0.000000 0.000000
13 O -1.732142 -4.306576 0.257307 0.000000 0.000000 0.000000
14 H -6.988764 1.584779 1.727352 0.000000 0.000000 0.000000
15 H -6.916763 -0.505541 -0.860684 0.000000 0.000000 0.000000
16 H -7.728927 2.713950 -1.369879 0.000000 0.000000 0.000000
17 H 0.250256 4.842796 1.409489 0.000000 0.000000 0.000000
18 H 4.903866 5.229603 1.288797 0.000000 0.000000 0.000000
19 H 7.538140 1.442025 0.447126 0.000000 0.000000 0.000000
20 H 5.446527 -2.713815 -0.239639 0.000000 0.000000 0.000000
21 H -2.511576 -2.737812 0.780004 0.000000 0.000000 0.000000
atom: 3 xyz: 1(+) wall time: 12806.3 date: Sun Nov 19 14:55:31 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C9H8O4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.62321E-07
Largest S eigenvalue : 7.78665E-06
Time after variat. SCF: 12812.8
Time prior to 1st pass: 12812.9
Total DFT energy = -648.178798076028
One electron energy = -2430.554426239729
Coulomb energy = 1088.070793592448
Exchange-Corr. energy = -85.538446253960
Nuclear repulsion energy = 779.843280825213
Numeric. integr. density = 93.999993724721
Total iterative time = 181.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -6.547644 1.439545 -0.279313 -0.000091 -0.000310 0.000290
2 C -3.834767 2.064251 -0.739381 -0.002262 -0.001800 0.001807
3 O -3.006884 3.531555 -2.234235 0.002145 0.001939 -0.001894
4 O -2.319921 0.650078 0.849181 0.000000 0.000000 0.000000
5 C 0.297975 0.877867 0.664763 0.000000 0.000000 0.000000
6 C 1.420018 3.205704 1.060986 0.000000 0.000000 0.000000
7 C 4.026394 3.407081 0.981807 0.000000 0.000000 0.000000
8 C 5.499968 1.287612 0.510594 0.000000 0.000000 0.000000
9 C 4.353410 -1.025975 0.129427 0.000000 0.000000 0.000000
10 C 1.732017 -1.285224 0.205147 0.000000 0.000000 0.000000
11 C 0.722777 -3.905811 -0.206318 0.000000 0.000000 0.000000
12 O 2.056738 -5.604520 -0.891884 0.000000 0.000000 0.000000
13 O -1.732142 -4.306576 0.257307 0.000000 0.000000 0.000000
14 H -6.988764 1.584779 1.727352 0.000000 0.000000 0.000000
15 H -6.916763 -0.505541 -0.860684 0.000000 0.000000 0.000000
16 H -7.728927 2.713950 -1.369879 0.000000 0.000000 0.000000
17 H 0.250256 4.842796 1.409489 0.000000 0.000000 0.000000
18 H 4.903866 5.229603 1.288797 0.000000 0.000000 0.000000
19 H 7.538140 1.442025 0.447126 0.000000 0.000000 0.000000
20 H 5.446527 -2.713815 -0.239639 0.000000 0.000000 0.000000
21 H -2.511576 -2.737812 0.780004 0.000000 0.000000 0.000000
atom: 3 xyz: 1(-) wall time: 13094.1 date: Sun Nov 19 15:00:19 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C9H8O4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.62604E-07
Largest S eigenvalue : 7.78618E-06
Time after variat. SCF: 13100.6
Time prior to 1st pass: 13100.7
Total DFT energy = -648.178798271175
One electron energy = -2430.512163935042
Coulomb energy = 1088.042739638233
Exchange-Corr. energy = -85.541162624093
Nuclear repulsion energy = 779.831788649726
Numeric. integr. density = 93.999994973204
Total iterative time = 177.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -6.547644 1.439545 -0.279313 0.000143 0.000314 -0.000325
2 C -3.834767 2.064251 -0.739381 0.002281 0.001796 -0.001812
3 O -3.026884 3.531555 -2.234235 -0.002148 -0.001958 0.001938
4 O -2.319921 0.650078 0.849181 0.000000 0.000000 0.000000
5 C 0.297975 0.877867 0.664763 0.000000 0.000000 0.000000
6 C 1.420018 3.205704 1.060986 0.000000 0.000000 0.000000
7 C 4.026394 3.407081 0.981807 0.000000 0.000000 0.000000
8 C 5.499968 1.287612 0.510594 0.000000 0.000000 0.000000
9 C 4.353410 -1.025975 0.129427 0.000000 0.000000 0.000000
10 C 1.732017 -1.285224 0.205147 0.000000 0.000000 0.000000
11 C 0.722777 -3.905811 -0.206318 0.000000 0.000000 0.000000
12 O 2.056738 -5.604520 -0.891884 0.000000 0.000000 0.000000
13 O -1.732142 -4.306576 0.257307 0.000000 0.000000 0.000000
14 H -6.988764 1.584779 1.727352 0.000000 0.000000 0.000000
15 H -6.916763 -0.505541 -0.860684 0.000000 0.000000 0.000000
16 H -7.728927 2.713950 -1.369879 0.000000 0.000000 0.000000
17 H 0.250256 4.842796 1.409489 0.000000 0.000000 0.000000
18 H 4.903866 5.229603 1.288797 0.000000 0.000000 0.000000
19 H 7.538140 1.442025 0.447126 0.000000 0.000000 0.000000
20 H 5.446527 -2.713815 -0.239639 0.000000 0.000000 0.000000
21 H -2.511576 -2.737812 0.780004 0.000000 0.000000 0.000000
atom: 3 xyz: 2(+) wall time: 13377.9 date: Sun Nov 19 15:05:03 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C9H8O4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.62185E-07
Largest S eigenvalue : 7.78652E-06
Time after variat. SCF: 13384.4
Time prior to 1st pass: 13384.5
Total DFT energy = -648.178787395895
One electron energy = -2430.255427192399
Coulomb energy = 1087.916497999080
Exchange-Corr. energy = -85.536962850783
Nuclear repulsion energy = 779.697104648207
Numeric. integr. density = 93.999994686877
Total iterative time = 177.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -6.547644 1.439545 -0.279313 -0.000112 0.000017 0.000233
2 C -3.834767 2.064251 -0.739381 -0.001809 -0.003834 0.003066
3 O -3.016884 3.541555 -2.234235 0.001899 0.004118 -0.003841
4 O -2.319921 0.650078 0.849181 0.000000 0.000000 0.000000
5 C 0.297975 0.877867 0.664763 0.000000 0.000000 0.000000
6 C 1.420018 3.205704 1.060986 0.000000 0.000000 0.000000
7 C 4.026394 3.407081 0.981807 0.000000 0.000000 0.000000
8 C 5.499968 1.287612 0.510594 0.000000 0.000000 0.000000
9 C 4.353410 -1.025975 0.129427 0.000000 0.000000 0.000000
10 C 1.732017 -1.285224 0.205147 0.000000 0.000000 0.000000
11 C 0.722777 -3.905811 -0.206318 0.000000 0.000000 0.000000
12 O 2.056738 -5.604520 -0.891884 0.000000 0.000000 0.000000
13 O -1.732142 -4.306576 0.257307 0.000000 0.000000 0.000000
14 H -6.988764 1.584779 1.727352 0.000000 0.000000 0.000000
15 H -6.916763 -0.505541 -0.860684 0.000000 0.000000 0.000000
16 H -7.728927 2.713950 -1.369879 0.000000 0.000000 0.000000
17 H 0.250256 4.842796 1.409489 0.000000 0.000000 0.000000
18 H 4.903866 5.229603 1.288797 0.000000 0.000000 0.000000
19 H 7.538140 1.442025 0.447126 0.000000 0.000000 0.000000
20 H 5.446527 -2.713815 -0.239639 0.000000 0.000000 0.000000
21 H -2.511576 -2.737812 0.780004 0.000000 0.000000 0.000000
atom: 3 xyz: 2(-) wall time: 13665.1 date: Sun Nov 19 15:09:50 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C9H8O4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.62740E-07
Largest S eigenvalue : 7.78630E-06
Time after variat. SCF: 13671.7
Time prior to 1st pass: 13671.8
Total DFT energy = -648.178787059912
One electron energy = -2430.811665253032
Coulomb energy = 1088.197259762708
Exchange-Corr. energy = -85.542666968090
Nuclear repulsion energy = 779.978285398501
Numeric. integr. density = 93.999993977452
Total iterative time = 180.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -6.547644 1.439545 -0.279313 0.000162 -0.000018 -0.000266
2 C -3.834767 2.064251 -0.739381 0.001891 0.003865 -0.003147
3 O -3.016884 3.521555 -2.234235 -0.001964 -0.004168 0.003964
4 O -2.319921 0.650078 0.849181 0.000000 0.000000 0.000000
5 C 0.297975 0.877867 0.664763 0.000000 0.000000 0.000000
6 C 1.420018 3.205704 1.060986 0.000000 0.000000 0.000000
7 C 4.026394 3.407081 0.981807 0.000000 0.000000 0.000000
8 C 5.499968 1.287612 0.510594 0.000000 0.000000 0.000000
9 C 4.353410 -1.025975 0.129427 0.000000 0.000000 0.000000
10 C 1.732017 -1.285224 0.205147 0.000000 0.000000 0.000000
11 C 0.722777 -3.905811 -0.206318 0.000000 0.000000 0.000000
12 O 2.056738 -5.604520 -0.891884 0.000000 0.000000 0.000000
13 O -1.732142 -4.306576 0.257307 0.000000 0.000000 0.000000
14 H -6.988764 1.584779 1.727352 0.000000 0.000000 0.000000
15 H -6.916763 -0.505541 -0.860684 0.000000 0.000000 0.000000
16 H -7.728927 2.713950 -1.369879 0.000000 0.000000 0.000000
17 H 0.250256 4.842796 1.409489 0.000000 0.000000 0.000000
18 H 4.903866 5.229603 1.288797 0.000000 0.000000 0.000000
19 H 7.538140 1.442025 0.447126 0.000000 0.000000 0.000000
20 H 5.446527 -2.713815 -0.239639 0.000000 0.000000 0.000000
21 H -2.511576 -2.737812 0.780004 0.000000 0.000000 0.000000
atom: 3 xyz: 3(+) wall time: 13948.8 date: Sun Nov 19 15:14:34 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C9H8O4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.62301E-07
Largest S eigenvalue : 7.78670E-06
Time after variat. SCF: 13955.3
Time prior to 1st pass: 13955.4
Total DFT energy = -648.178785551982
One electron energy = -2430.809115706387
Coulomb energy = 1088.196486012505
Exchange-Corr. energy = -85.542819903227
Nuclear repulsion energy = 779.976664045127
Numeric. integr. density = 93.999994432732
Total iterative time = 179.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -6.547644 1.439545 -0.279313 0.000143 0.000234 0.000032
2 C -3.834767 2.064251 -0.739381 0.001903 0.003128 -0.003980
3 O -3.016884 3.531555 -2.224235 -0.001923 -0.003942 0.004373
4 O -2.319921 0.650078 0.849181 0.000000 0.000000 0.000000
5 C 0.297975 0.877867 0.664763 0.000000 0.000000 0.000000
6 C 1.420018 3.205704 1.060986 0.000000 0.000000 0.000000
7 C 4.026394 3.407081 0.981807 0.000000 0.000000 0.000000
8 C 5.499968 1.287612 0.510594 0.000000 0.000000 0.000000
9 C 4.353410 -1.025975 0.129427 0.000000 0.000000 0.000000
10 C 1.732017 -1.285224 0.205147 0.000000 0.000000 0.000000
11 C 0.722777 -3.905811 -0.206318 0.000000 0.000000 0.000000
12 O 2.056738 -5.604520 -0.891884 0.000000 0.000000 0.000000
13 O -1.732142 -4.306576 0.257307 0.000000 0.000000 0.000000
14 H -6.988764 1.584779 1.727352 0.000000 0.000000 0.000000
15 H -6.916763 -0.505541 -0.860684 0.000000 0.000000 0.000000
16 H -7.728927 2.713950 -1.369879 0.000000 0.000000 0.000000
17 H 0.250256 4.842796 1.409489 0.000000 0.000000 0.000000
18 H 4.903866 5.229603 1.288797 0.000000 0.000000 0.000000
19 H 7.538140 1.442025 0.447126 0.000000 0.000000 0.000000
20 H 5.446527 -2.713815 -0.239639 0.000000 0.000000 0.000000
21 H -2.511576 -2.737812 0.780004 0.000000 0.000000 0.000000
atom: 3 xyz: 3(-) wall time: 14232.6 date: Sun Nov 19 15:19:17 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C9H8O4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.62621E-07
Largest S eigenvalue : 7.78614E-06
Time after variat. SCF: 14239.1
Time prior to 1st pass: 14239.2
Total DFT energy = -648.178786279643
One electron energy = -2430.257982080279
Coulomb energy = 1087.917277493938
Exchange-Corr. energy = -85.536812397186
Nuclear repulsion energy = 779.698730703885
Numeric. integr. density = 93.999994216864
Total iterative time = 177.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -6.547644 1.439545 -0.279313 -0.000094 -0.000232 -0.000061
2 C -3.834767 2.064251 -0.739381 -0.001819 -0.003053 0.003933
3 O -3.016884 3.531555 -2.244235 0.001859 0.003838 -0.004290
4 O -2.319921 0.650078 0.849181 0.000000 0.000000 0.000000
5 C 0.297975 0.877867 0.664763 0.000000 0.000000 0.000000
6 C 1.420018 3.205704 1.060986 0.000000 0.000000 0.000000
7 C 4.026394 3.407081 0.981807 0.000000 0.000000 0.000000
8 C 5.499968 1.287612 0.510594 0.000000 0.000000 0.000000
9 C 4.353410 -1.025975 0.129427 0.000000 0.000000 0.000000
10 C 1.732017 -1.285224 0.205147 0.000000 0.000000 0.000000
11 C 0.722777 -3.905811 -0.206318 0.000000 0.000000 0.000000
12 O 2.056738 -5.604520 -0.891884 0.000000 0.000000 0.000000
13 O -1.732142 -4.306576 0.257307 0.000000 0.000000 0.000000
14 H -6.988764 1.584779 1.727352 0.000000 0.000000 0.000000
15 H -6.916763 -0.505541 -0.860684 0.000000 0.000000 0.000000
16 H -7.728927 2.713950 -1.369879 0.000000 0.000000 0.000000
17 H 0.250256 4.842796 1.409489 0.000000 0.000000 0.000000
18 H 4.903866 5.229603 1.288797 0.000000 0.000000 0.000000
19 H 7.538140 1.442025 0.447126 0.000000 0.000000 0.000000
20 H 5.446527 -2.713815 -0.239639 0.000000 0.000000 0.000000
21 H -2.511576 -2.737812 0.780004 0.000000 0.000000 0.000000
atom: 4 xyz: 1(+) wall time: 14518.1 date: Sun Nov 19 15:24:03 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C9H8O4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.62275E-07
Largest S eigenvalue : 7.78755E-06
Time after variat. SCF: 14525.0
Time prior to 1st pass: 14525.1
Total DFT energy = -648.178784886339
One electron energy = -2430.692744280957
Coulomb energy = 1088.137498117953
Exchange-Corr. energy = -85.540605629138
Nuclear repulsion energy = 779.917066905803
Numeric. integr. density = 93.999995036593
Total iterative time = 178.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -6.547644 1.439545 -0.279313 -0.000376 0.000253 -0.000299
2 C -3.834767 2.064251 -0.739381 -0.001367 -0.000059 -0.000042
3 O -3.016884 3.531555 -2.234235 0.000315 0.000265 -0.000258
4 O -2.309921 0.650078 0.849181 0.004677 -0.000141 0.000314
5 C 0.297975 0.877867 0.664763 0.000000 0.000000 0.000000
6 C 1.420018 3.205704 1.060986 0.000000 0.000000 0.000000
7 C 4.026394 3.407081 0.981807 0.000000 0.000000 0.000000
8 C 5.499968 1.287612 0.510594 0.000000 0.000000 0.000000
9 C 4.353410 -1.025975 0.129427 0.000000 0.000000 0.000000
10 C 1.732017 -1.285224 0.205147 0.000000 0.000000 0.000000
11 C 0.722777 -3.905811 -0.206318 0.000000 0.000000 0.000000
12 O 2.056738 -5.604520 -0.891884 0.000000 0.000000 0.000000
13 O -1.732142 -4.306576 0.257307 0.000000 0.000000 0.000000
14 H -6.988764 1.584779 1.727352 0.000000 0.000000 0.000000
15 H -6.916763 -0.505541 -0.860684 0.000000 0.000000 0.000000
16 H -7.728927 2.713950 -1.369879 0.000000 0.000000 0.000000
17 H 0.250256 4.842796 1.409489 0.000000 0.000000 0.000000
18 H 4.903866 5.229603 1.288797 0.000000 0.000000 0.000000
19 H 7.538140 1.442025 0.447126 0.000000 0.000000 0.000000
20 H 5.446527 -2.713815 -0.239639 0.000000 0.000000 0.000000
21 H -2.511576 -2.737812 0.780004 0.000000 0.000000 0.000000
atom: 4 xyz: 1(-) wall time: 14809.8 date: Sun Nov 19 15:28:55 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C9H8O4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.62647E-07
Largest S eigenvalue : 7.78529E-06
Time after variat. SCF: 14816.6
Time prior to 1st pass: 14816.7
Total DFT energy = -648.178785208707
One electron energy = -2430.375310165944
Coulomb energy = 1087.976647330817
Exchange-Corr. energy = -85.539026899402
Nuclear repulsion energy = 779.758904525822
Numeric. integr. density = 93.999993731787
Total iterative time = 181.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -6.547644 1.439545 -0.279313 0.000430 -0.000254 0.000270
2 C -3.834767 2.064251 -0.739381 0.001419 0.000015 0.000079
3 O -3.016884 3.531555 -2.234235 -0.000329 -0.000257 0.000274
4 O -2.329921 0.650078 0.849181 -0.004625 0.000198 -0.000355
5 C 0.297975 0.877867 0.664763 0.000000 0.000000 0.000000
6 C 1.420018 3.205704 1.060986 0.000000 0.000000 0.000000
7 C 4.026394 3.407081 0.981807 0.000000 0.000000 0.000000
8 C 5.499968 1.287612 0.510594 0.000000 0.000000 0.000000
9 C 4.353410 -1.025975 0.129427 0.000000 0.000000 0.000000
10 C 1.732017 -1.285224 0.205147 0.000000 0.000000 0.000000
11 C 0.722777 -3.905811 -0.206318 0.000000 0.000000 0.000000
12 O 2.056738 -5.604520 -0.891884 0.000000 0.000000 0.000000
13 O -1.732142 -4.306576 0.257307 0.000000 0.000000 0.000000
14 H -6.988764 1.584779 1.727352 0.000000 0.000000 0.000000
15 H -6.916763 -0.505541 -0.860684 0.000000 0.000000 0.000000
16 H -7.728927 2.713950 -1.369879 0.000000 0.000000 0.000000
17 H 0.250256 4.842796 1.409489 0.000000 0.000000 0.000000
18 H 4.903866 5.229603 1.288797 0.000000 0.000000 0.000000
19 H 7.538140 1.442025 0.447126 0.000000 0.000000 0.000000
20 H 5.446527 -2.713815 -0.239639 0.000000 0.000000 0.000000
21 H -2.511576 -2.737812 0.780004 0.000000 0.000000 0.000000
atom: 4 xyz: 2(+) wall time: 15108.0 date: Sun Nov 19 15:33:53 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C9H8O4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.62470E-07
Largest S eigenvalue : 7.78571E-06
Time after variat. SCF: 15114.7
Time prior to 1st pass: 15114.8
Total DFT energy = -648.178796927267
One electron energy = -2430.581541919181
Coulomb energy = 1088.078549414384
Exchange-Corr. energy = -85.541498324384
Nuclear repulsion energy = 779.865693901914
Numeric. integr. density = 93.999995374049
Total iterative time = 180.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -6.547644 1.439545 -0.279313 0.000048 0.000080 0.000010
2 C -3.834767 2.064251 -0.739381 0.000144 -0.001000 0.000465
3 O -3.016884 3.531555 -2.234235 0.000172 -0.000362 0.000673
4 O -2.319921 0.660078 0.849181 -0.000220 0.002379 -0.001224
5 C 0.297975 0.877867 0.664763 0.000000 0.000000 0.000000
6 C 1.420018 3.205704 1.060986 0.000000 0.000000 0.000000
7 C 4.026394 3.407081 0.981807 0.000000 0.000000 0.000000
8 C 5.499968 1.287612 0.510594 0.000000 0.000000 0.000000
9 C 4.353410 -1.025975 0.129427 0.000000 0.000000 0.000000
10 C 1.732017 -1.285224 0.205147 0.000000 0.000000 0.000000
11 C 0.722777 -3.905811 -0.206318 0.000000 0.000000 0.000000
12 O 2.056738 -5.604520 -0.891884 0.000000 0.000000 0.000000
13 O -1.732142 -4.306576 0.257307 0.000000 0.000000 0.000000
14 H -6.988764 1.584779 1.727352 0.000000 0.000000 0.000000
15 H -6.916763 -0.505541 -0.860684 0.000000 0.000000 0.000000
16 H -7.728927 2.713950 -1.369879 0.000000 0.000000 0.000000
17 H 0.250256 4.842796 1.409489 0.000000 0.000000 0.000000
18 H 4.903866 5.229603 1.288797 0.000000 0.000000 0.000000
19 H 7.538140 1.442025 0.447126 0.000000 0.000000 0.000000
20 H 5.446527 -2.713815 -0.239639 0.000000 0.000000 0.000000
21 H -2.511576 -2.737812 0.780004 0.000000 0.000000 0.000000
atom: 4 xyz: 2(-) wall time: 15403.8 date: Sun Nov 19 15:38:49 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C9H8O4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.62458E-07
Largest S eigenvalue : 7.78711E-06
Time after variat. SCF: 15410.3
Time prior to 1st pass: 15410.4
Total DFT energy = -648.178796998303
One electron energy = -2430.485316700951
Coulomb energy = 1088.035244448742
Exchange-Corr. energy = -85.538120981987
Nuclear repulsion energy = 779.809396235892
Numeric. integr. density = 93.999993404362
Total iterative time = 179.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -6.547644 1.439545 -0.279313 -0.000002 -0.000081 -0.000041
2 C -3.834767 2.064251 -0.739381 -0.000095 0.000967 -0.000432
3 O -3.016884 3.531555 -2.234235 -0.000181 0.000365 -0.000647
4 O -2.319921 0.640078 0.849181 0.000170 -0.002350 0.001186
5 C 0.297975 0.877867 0.664763 0.000000 0.000000 0.000000
6 C 1.420018 3.205704 1.060986 0.000000 0.000000 0.000000
7 C 4.026394 3.407081 0.981807 0.000000 0.000000 0.000000
8 C 5.499968 1.287612 0.510594 0.000000 0.000000 0.000000
9 C 4.353410 -1.025975 0.129427 0.000000 0.000000 0.000000
10 C 1.732017 -1.285224 0.205147 0.000000 0.000000 0.000000
11 C 0.722777 -3.905811 -0.206318 0.000000 0.000000 0.000000
12 O 2.056738 -5.604520 -0.891884 0.000000 0.000000 0.000000
13 O -1.732142 -4.306576 0.257307 0.000000 0.000000 0.000000
14 H -6.988764 1.584779 1.727352 0.000000 0.000000 0.000000
15 H -6.916763 -0.505541 -0.860684 0.000000 0.000000 0.000000
16 H -7.728927 2.713950 -1.369879 0.000000 0.000000 0.000000
17 H 0.250256 4.842796 1.409489 0.000000 0.000000 0.000000
18 H 4.903866 5.229603 1.288797 0.000000 0.000000 0.000000
19 H 7.538140 1.442025 0.447126 0.000000 0.000000 0.000000
20 H 5.446527 -2.713815 -0.239639 0.000000 0.000000 0.000000
21 H -2.511576 -2.737812 0.780004 0.000000 0.000000 0.000000
atom: 4 xyz: 3(+) wall time: 15699.7 date: Sun Nov 19 15:43:44 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C9H8O4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.61926E-07
Largest S eigenvalue : 7.78464E-06
Time after variat. SCF: 15706.3
Time prior to 1st pass: 15706.4
Total DFT energy = -648.178800408072
One electron energy = -2430.355607715714
Coulomb energy = 1087.968990539863
Exchange-Corr. energy = -85.537816247101
Nuclear repulsion energy = 779.745633014880
Numeric. integr. density = 93.999994920417
Total iterative time = 297.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -6.547644 1.439545 -0.279313 -0.000037 0.000039 0.000035
2 C -3.834767 2.064251 -0.739381 -0.000226 0.000362 -0.000954
3 O -3.016884 3.531555 -2.234235 -0.000156 0.000673 -0.000458
4 O -2.319921 0.650078 0.859181 0.000368 -0.001158 0.001834
5 C 0.297975 0.877867 0.664763 0.000000 0.000000 0.000000
6 C 1.420018 3.205704 1.060986 0.000000 0.000000 0.000000
7 C 4.026394 3.407081 0.981807 0.000000 0.000000 0.000000
8 C 5.499968 1.287612 0.510594 0.000000 0.000000 0.000000
9 C 4.353410 -1.025975 0.129427 0.000000 0.000000 0.000000
10 C 1.732017 -1.285224 0.205147 0.000000 0.000000 0.000000
11 C 0.722777 -3.905811 -0.206318 0.000000 0.000000 0.000000
12 O 2.056738 -5.604520 -0.891884 0.000000 0.000000 0.000000
13 O -1.732142 -4.306576 0.257307 0.000000 0.000000 0.000000
14 H -6.988764 1.584779 1.727352 0.000000 0.000000 0.000000
15 H -6.916763 -0.505541 -0.860684 0.000000 0.000000 0.000000
16 H -7.728927 2.713950 -1.369879 0.000000 0.000000 0.000000
17 H 0.250256 4.842796 1.409489 0.000000 0.000000 0.000000
18 H 4.903866 5.229603 1.288797 0.000000 0.000000 0.000000
19 H 7.538140 1.442025 0.447126 0.000000 0.000000 0.000000
20 H 5.446527 -2.713815 -0.239639 0.000000 0.000000 0.000000
21 H -2.511576 -2.737812 0.780004 0.000000 0.000000 0.000000
atom: 4 xyz: 3(-) wall time: 16118.6 date: Sun Nov 19 15:50:43 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C9H8O4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.63002E-07
Largest S eigenvalue : 7.78822E-06
Time after variat. SCF: 16125.3
Time prior to 1st pass: 16125.4
Total DFT energy = -648.178800153081
One electron energy = -2430.710318320826
Coulomb energy = 1088.144137052209
Exchange-Corr. energy = -85.541778591844
Nuclear repulsion energy = 779.929159707380
Numeric. integr. density = 93.999993810478
Total iterative time = 296.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -6.547644 1.439545 -0.279313 0.000083 -0.000039 -0.000065
2 C -3.834767 2.064251 -0.739381 0.000278 -0.000406 0.000983
3 O -3.016884 3.531555 -2.234235 0.000147 -0.000675 0.000480
4 O -2.319921 0.650078 0.839181 -0.000430 0.001213 -0.001861
5 C 0.297975 0.877867 0.664763 0.000000 0.000000 0.000000
6 C 1.420018 3.205704 1.060986 0.000000 0.000000 0.000000
7 C 4.026394 3.407081 0.981807 0.000000 0.000000 0.000000
8 C 5.499968 1.287612 0.510594 0.000000 0.000000 0.000000
9 C 4.353410 -1.025975 0.129427 0.000000 0.000000 0.000000
10 C 1.732017 -1.285224 0.205147 0.000000 0.000000 0.000000
11 C 0.722777 -3.905811 -0.206318 0.000000 0.000000 0.000000
12 O 2.056738 -5.604520 -0.891884 0.000000 0.000000 0.000000
13 O -1.732142 -4.306576 0.257307 0.000000 0.000000 0.000000
14 H -6.988764 1.584779 1.727352 0.000000 0.000000 0.000000
15 H -6.916763 -0.505541 -0.860684 0.000000 0.000000 0.000000
16 H -7.728927 2.713950 -1.369879 0.000000 0.000000 0.000000
17 H 0.250256 4.842796 1.409489 0.000000 0.000000 0.000000
18 H 4.903866 5.229603 1.288797 0.000000 0.000000 0.000000
19 H 7.538140 1.442025 0.447126 0.000000 0.000000 0.000000
20 H 5.446527 -2.713815 -0.239639 0.000000 0.000000 0.000000
21 H -2.511576 -2.737812 0.780004 0.000000 0.000000 0.000000
atom: 5 xyz: 1(+) wall time: 16532.4 date: Sun Nov 19 15:57:37 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C9H8O4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.58607E-07
Largest S eigenvalue : 7.80357E-06
Time after variat. SCF: 16539.1
Time prior to 1st pass: 16539.2
Total DFT energy = -648.178778699094
One electron energy = -2430.515824555833
Coulomb energy = 1088.051713483233
Exchange-Corr. energy = -85.540121172667
Nuclear repulsion energy = 779.825453546173
Numeric. integr. density = 93.999994036687
Total iterative time = 292.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -6.547644 1.439545 -0.279313 0.000065 0.000008 -0.000029
2 C -3.834767 2.064251 -0.739381 -0.000553 0.000339 -0.000323
3 O -3.016884 3.531555 -2.234235 -0.000001 -0.000175 0.000181
4 O -2.319921 0.650078 0.849181 -0.002121 -0.000134 0.000146
5 C 0.307975 0.877867 0.664763 0.006135 0.000009 -0.000135
6 C 1.420018 3.205704 1.060986 0.000000 0.000000 0.000000
7 C 4.026394 3.407081 0.981807 0.000000 0.000000 0.000000
8 C 5.499968 1.287612 0.510594 0.000000 0.000000 0.000000
9 C 4.353410 -1.025975 0.129427 0.000000 0.000000 0.000000
10 C 1.732017 -1.285224 0.205147 0.000000 0.000000 0.000000
11 C 0.722777 -3.905811 -0.206318 0.000000 0.000000 0.000000
12 O 2.056738 -5.604520 -0.891884 0.000000 0.000000 0.000000
13 O -1.732142 -4.306576 0.257307 0.000000 0.000000 0.000000
14 H -6.988764 1.584779 1.727352 0.000000 0.000000 0.000000
15 H -6.916763 -0.505541 -0.860684 0.000000 0.000000 0.000000
16 H -7.728927 2.713950 -1.369879 0.000000 0.000000 0.000000
17 H 0.250256 4.842796 1.409489 0.000000 0.000000 0.000000
18 H 4.903866 5.229603 1.288797 0.000000 0.000000 0.000000
19 H 7.538140 1.442025 0.447126 0.000000 0.000000 0.000000
20 H 5.446527 -2.713815 -0.239639 0.000000 0.000000 0.000000
21 H -2.511576 -2.737812 0.780004 0.000000 0.000000 0.000000
atom: 5 xyz: 1(-) wall time: 16947.5 date: Sun Nov 19 16:04:32 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C9H8O4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.66361E-07
Largest S eigenvalue : 7.76981E-06
Time after variat. SCF: 16954.2
Time prior to 1st pass: 16954.3
Total DFT energy = -648.178778422206
One electron energy = -2430.552044181139
Coulomb energy = 1088.062357655348
Exchange-Corr. energy = -85.539507839045
Nuclear repulsion energy = 779.850415942630
Numeric. integr. density = 93.999994731846
Total iterative time = 297.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -6.547644 1.439545 -0.279313 -0.000019 -0.000009 -0.000001
2 C -3.834767 2.064251 -0.739381 0.000592 -0.000362 0.000337
3 O -3.016884 3.531555 -2.234235 -0.000011 0.000179 -0.000161
4 O -2.319921 0.650078 0.849181 0.002190 0.000169 -0.000164
5 C 0.287975 0.877867 0.664763 -0.006247 -0.000019 0.000054
6 C 1.420018 3.205704 1.060986 0.000000 0.000000 0.000000
7 C 4.026394 3.407081 0.981807 0.000000 0.000000 0.000000
8 C 5.499968 1.287612 0.510594 0.000000 0.000000 0.000000
9 C 4.353410 -1.025975 0.129427 0.000000 0.000000 0.000000
10 C 1.732017 -1.285224 0.205147 0.000000 0.000000 0.000000
11 C 0.722777 -3.905811 -0.206318 0.000000 0.000000 0.000000
12 O 2.056738 -5.604520 -0.891884 0.000000 0.000000 0.000000
13 O -1.732142 -4.306576 0.257307 0.000000 0.000000 0.000000
14 H -6.988764 1.584779 1.727352 0.000000 0.000000 0.000000
15 H -6.916763 -0.505541 -0.860684 0.000000 0.000000 0.000000
16 H -7.728927 2.713950 -1.369879 0.000000 0.000000 0.000000
17 H 0.250256 4.842796 1.409489 0.000000 0.000000 0.000000
18 H 4.903866 5.229603 1.288797 0.000000 0.000000 0.000000
19 H 7.538140 1.442025 0.447126 0.000000 0.000000 0.000000
20 H 5.446527 -2.713815 -0.239639 0.000000 0.000000 0.000000
21 H -2.511576 -2.737812 0.780004 0.000000 0.000000 0.000000
atom: 5 xyz: 2(+) wall time: 17377.4 date: Sun Nov 19 16:11:42 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C9H8O4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.61031E-07
Largest S eigenvalue : 7.76842E-06
Time after variat. SCF: 17383.9
Time prior to 1st pass: 17384.0
Total DFT energy = -648.178771695319
One electron energy = -2430.496951287645
Coulomb energy = 1088.040395110570
Exchange-Corr. energy = -85.539534929508
Nuclear repulsion energy = 779.817319411264
Numeric. integr. density = 93.999994438025
Total iterative time = 175.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -6.547644 1.439545 -0.279313 0.000042 0.000008 0.000031
2 C -3.834767 2.064251 -0.739381 0.000225 0.000110 -0.000171
3 O -3.016884 3.531555 -2.234235 -0.000024 -0.000052 0.000037
4 O -2.319921 0.650078 0.849181 -0.000265 -0.001010 0.000170
5 C 0.297975 0.887867 0.664763 0.000039 0.007091 0.000811
6 C 1.420018 3.205704 1.060986 0.000000 0.000000 0.000000
7 C 4.026394 3.407081 0.981807 0.000000 0.000000 0.000000
8 C 5.499968 1.287612 0.510594 0.000000 0.000000 0.000000
9 C 4.353410 -1.025975 0.129427 0.000000 0.000000 0.000000
10 C 1.732017 -1.285224 0.205147 0.000000 0.000000 0.000000
11 C 0.722777 -3.905811 -0.206318 0.000000 0.000000 0.000000
12 O 2.056738 -5.604520 -0.891884 0.000000 0.000000 0.000000
13 O -1.732142 -4.306576 0.257307 0.000000 0.000000 0.000000
14 H -6.988764 1.584779 1.727352 0.000000 0.000000 0.000000
15 H -6.916763 -0.505541 -0.860684 0.000000 0.000000 0.000000
16 H -7.728927 2.713950 -1.369879 0.000000 0.000000 0.000000
17 H 0.250256 4.842796 1.409489 0.000000 0.000000 0.000000
18 H 4.903866 5.229603 1.288797 0.000000 0.000000 0.000000
19 H 7.538140 1.442025 0.447126 0.000000 0.000000 0.000000
20 H 5.446527 -2.713815 -0.239639 0.000000 0.000000 0.000000
21 H -2.511576 -2.737812 0.780004 0.000000 0.000000 0.000000
atom: 5 xyz: 2(-) wall time: 17679.0 date: Sun Nov 19 16:16:44 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C9H8O4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.63831E-07
Largest S eigenvalue : 7.80480E-06
Time after variat. SCF: 17685.5
Time prior to 1st pass: 17685.6
Total DFT energy = -648.178771689853
One electron energy = -2430.570263392401
Coulomb energy = 1088.073354695041
Exchange-Corr. energy = -85.540100849466
Nuclear repulsion energy = 779.858237856972
Numeric. integr. density = 93.999994252094
Total iterative time = 180.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -6.547644 1.439545 -0.279313 0.000004 -0.000010 -0.000062
2 C -3.834767 2.064251 -0.739381 -0.000194 -0.000128 0.000182
3 O -3.016884 3.531555 -2.234235 0.000012 0.000055 -0.000016
4 O -2.319921 0.650078 0.849181 0.000235 0.001035 -0.000182
5 C 0.297975 0.867867 0.664763 0.000046 -0.007061 -0.000891
6 C 1.420018 3.205704 1.060986 0.000000 0.000000 0.000000
7 C 4.026394 3.407081 0.981807 0.000000 0.000000 0.000000
8 C 5.499968 1.287612 0.510594 0.000000 0.000000 0.000000
9 C 4.353410 -1.025975 0.129427 0.000000 0.000000 0.000000
10 C 1.732017 -1.285224 0.205147 0.000000 0.000000 0.000000
11 C 0.722777 -3.905811 -0.206318 0.000000 0.000000 0.000000
12 O 2.056738 -5.604520 -0.891884 0.000000 0.000000 0.000000
13 O -1.732142 -4.306576 0.257307 0.000000 0.000000 0.000000
14 H -6.988764 1.584779 1.727352 0.000000 0.000000 0.000000
15 H -6.916763 -0.505541 -0.860684 0.000000 0.000000 0.000000
16 H -7.728927 2.713950 -1.369879 0.000000 0.000000 0.000000
17 H 0.250256 4.842796 1.409489 0.000000 0.000000 0.000000
18 H 4.903866 5.229603 1.288797 0.000000 0.000000 0.000000
19 H 7.538140 1.442025 0.447126 0.000000 0.000000 0.000000
20 H 5.446527 -2.713815 -0.239639 0.000000 0.000000 0.000000
21 H -2.511576 -2.737812 0.780004 0.000000 0.000000 0.000000
atom: 5 xyz: 3(+) wall time: 17984.9 date: Sun Nov 19 16:21:50 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C9H8O4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.63275E-07
Largest S eigenvalue : 7.77858E-06
Time after variat. SCF: 17991.6
Time prior to 1st pass: 17991.7
Total DFT energy = -648.178800019584
One electron energy = -2430.489185871946
Coulomb energy = 1088.032623059029
Exchange-Corr. energy = -85.539559641899
Nuclear repulsion energy = 779.817322435231
Numeric. integr. density = 93.999994729387
Total iterative time = 177.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -6.547644 1.439545 -0.279313 0.000014 0.000042 -0.000022
2 C -3.834767 2.064251 -0.739381 -0.000199 -0.000140 0.000107
3 O -3.016884 3.531555 -2.234235 -0.000000 -0.000000 -0.000022
4 O -2.319921 0.650078 0.849181 0.000208 0.000145 -0.000660
5 C 0.297975 0.877867 0.674763 -0.000105 0.000832 0.001790
6 C 1.420018 3.205704 1.060986 0.000000 0.000000 0.000000
7 C 4.026394 3.407081 0.981807 0.000000 0.000000 0.000000
8 C 5.499968 1.287612 0.510594 0.000000 0.000000 0.000000
9 C 4.353410 -1.025975 0.129427 0.000000 0.000000 0.000000
10 C 1.732017 -1.285224 0.205147 0.000000 0.000000 0.000000
11 C 0.722777 -3.905811 -0.206318 0.000000 0.000000 0.000000
12 O 2.056738 -5.604520 -0.891884 0.000000 0.000000 0.000000
13 O -1.732142 -4.306576 0.257307 0.000000 0.000000 0.000000
14 H -6.988764 1.584779 1.727352 0.000000 0.000000 0.000000
15 H -6.916763 -0.505541 -0.860684 0.000000 0.000000 0.000000
16 H -7.728927 2.713950 -1.369879 0.000000 0.000000 0.000000
17 H 0.250256 4.842796 1.409489 0.000000 0.000000 0.000000
18 H 4.903866 5.229603 1.288797 0.000000 0.000000 0.000000
19 H 7.538140 1.442025 0.447126 0.000000 0.000000 0.000000
20 H 5.446527 -2.713815 -0.239639 0.000000 0.000000 0.000000
21 H -2.511576 -2.737812 0.780004 0.000000 0.000000 0.000000
atom: 5 xyz: 3(-) wall time: 18288.9 date: Sun Nov 19 16:26:54 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C9H8O4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.62545E-07
Largest S eigenvalue : 7.79463E-06
Time after variat. SCF: 18295.4
Time prior to 1st pass: 18295.5
Total DFT energy = -648.178798997227
One electron energy = -2430.576194774941
Coulomb energy = 1088.080309668592
Exchange-Corr. energy = -85.540018999145
Nuclear repulsion energy = 779.857105108267
Numeric. integr. density = 93.999993929709
Total iterative time = 177.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -6.547644 1.439545 -0.279313 0.000033 -0.000042 -0.000008
2 C -3.834767 2.064251 -0.739381 0.000230 0.000119 -0.000097
3 O -3.016884 3.531555 -2.234235 -0.000012 0.000004 0.000042
4 O -2.319921 0.650078 0.849181 -0.000240 -0.000117 0.000650
5 C 0.297975 0.877867 0.654763 0.000090 -0.000828 -0.001873
6 C 1.420018 3.205704 1.060986 0.000000 0.000000 0.000000
7 C 4.026394 3.407081 0.981807 0.000000 0.000000 0.000000
8 C 5.499968 1.287612 0.510594 0.000000 0.000000 0.000000
9 C 4.353410 -1.025975 0.129427 0.000000 0.000000 0.000000
10 C 1.732017 -1.285224 0.205147 0.000000 0.000000 0.000000
11 C 0.722777 -3.905811 -0.206318 0.000000 0.000000 0.000000
12 O 2.056738 -5.604520 -0.891884 0.000000 0.000000 0.000000
13 O -1.732142 -4.306576 0.257307 0.000000 0.000000 0.000000
14 H -6.988764 1.584779 1.727352 0.000000 0.000000 0.000000
15 H -6.916763 -0.505541 -0.860684 0.000000 0.000000 0.000000
16 H -7.728927 2.713950 -1.369879 0.000000 0.000000 0.000000
17 H 0.250256 4.842796 1.409489 0.000000 0.000000 0.000000
18 H 4.903866 5.229603 1.288797 0.000000 0.000000 0.000000
19 H 7.538140 1.442025 0.447126 0.000000 0.000000 0.000000
20 H 5.446527 -2.713815 -0.239639 0.000000 0.000000 0.000000
21 H -2.511576 -2.737812 0.780004 0.000000 0.000000 0.000000
atom: 6 xyz: 1(+) wall time: 18597.2 date: Sun Nov 19 16:32:02 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C9H8O4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.61724E-07
Largest S eigenvalue : 7.76190E-06
Time after variat. SCF: 18604.0
Time prior to 1st pass: 18604.1
Total DFT energy = -648.178770233154
One electron energy = -2430.534602748560
Coulomb energy = 1088.060150381553
Exchange-Corr. energy = -85.540255708612
Nuclear repulsion energy = 779.835937842465
Numeric. integr. density = 93.999993739056
Total iterative time = 175.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -6.547644 1.439545 -0.279313 0.000017 0.000009 -0.000015
2 C -3.834767 2.064251 -0.739381 0.000028 -0.000071 -0.000006
3 O -3.016884 3.531555 -2.234235 -0.000028 0.000026 -0.000010
4 O -2.319921 0.650078 0.849181 -0.000464 -0.000398 -0.000047
5 C 0.297975 0.877867 0.664763 -0.001483 -0.000277 -0.000033
6 C 1.430018 3.205704 1.060986 0.007394 -0.000253 -0.000297
7 C 4.026394 3.407081 0.981807 0.000000 0.000000 0.000000
8 C 5.499968 1.287612 0.510594 0.000000 0.000000 0.000000
9 C 4.353410 -1.025975 0.129427 0.000000 0.000000 0.000000
10 C 1.732017 -1.285224 0.205147 0.000000 0.000000 0.000000
11 C 0.722777 -3.905811 -0.206318 0.000000 0.000000 0.000000
12 O 2.056738 -5.604520 -0.891884 0.000000 0.000000 0.000000
13 O -1.732142 -4.306576 0.257307 0.000000 0.000000 0.000000
14 H -6.988764 1.584779 1.727352 0.000000 0.000000 0.000000
15 H -6.916763 -0.505541 -0.860684 0.000000 0.000000 0.000000
16 H -7.728927 2.713950 -1.369879 0.000000 0.000000 0.000000
17 H 0.250256 4.842796 1.409489 0.000000 0.000000 0.000000
18 H 4.903866 5.229603 1.288797 0.000000 0.000000 0.000000
19 H 7.538140 1.442025 0.447126 0.000000 0.000000 0.000000
20 H 5.446527 -2.713815 -0.239639 0.000000 0.000000 0.000000
21 H -2.511576 -2.737812 0.780004 0.000000 0.000000 0.000000
atom: 6 xyz: 1(-) wall time: 18908.9 date: Sun Nov 19 16:37:14 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C9H8O4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.63202E-07
Largest S eigenvalue : 7.81078E-06
Time after variat. SCF: 18915.4
Time prior to 1st pass: 18915.6
Total DFT energy = -648.178770331843
One electron energy = -2430.532994218199
Coulomb energy = 1088.053796079065
Exchange-Corr. energy = -85.539363432441
Nuclear repulsion energy = 779.839791239731
Numeric. integr. density = 93.999995058299
Total iterative time = 179.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -6.547644 1.439545 -0.279313 0.000027 -0.000010 -0.000016
2 C -3.834767 2.064251 -0.739381 0.000004 0.000051 0.000018
3 O -3.016884 3.531555 -2.234235 0.000016 -0.000023 0.000030
4 O -2.319921 0.650078 0.849181 0.000440 0.000430 0.000035
5 C 0.297975 0.877867 0.664763 0.001471 0.000301 -0.000046
6 C 1.410018 3.205704 1.060986 -0.007264 0.000294 0.000318
7 C 4.026394 3.407081 0.981807 0.000000 0.000000 0.000000
8 C 5.499968 1.287612 0.510594 0.000000 0.000000 0.000000
9 C 4.353410 -1.025975 0.129427 0.000000 0.000000 0.000000
10 C 1.732017 -1.285224 0.205147 0.000000 0.000000 0.000000
11 C 0.722777 -3.905811 -0.206318 0.000000 0.000000 0.000000
12 O 2.056738 -5.604520 -0.891884 0.000000 0.000000 0.000000
13 O -1.732142 -4.306576 0.257307 0.000000 0.000000 0.000000
14 H -6.988764 1.584779 1.727352 0.000000 0.000000 0.000000
15 H -6.916763 -0.505541 -0.860684 0.000000 0.000000 0.000000
16 H -7.728927 2.713950 -1.369879 0.000000 0.000000 0.000000
17 H 0.250256 4.842796 1.409489 0.000000 0.000000 0.000000
18 H 4.903866 5.229603 1.288797 0.000000 0.000000 0.000000
19 H 7.538140 1.442025 0.447126 0.000000 0.000000 0.000000
20 H 5.446527 -2.713815 -0.239639 0.000000 0.000000 0.000000
21 H -2.511576 -2.737812 0.780004 0.000000 0.000000 0.000000
atom: 6 xyz: 2(+) wall time: 19231.3 date: Sun Nov 19 16:42:36 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C9H8O4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.65919E-07
Largest S eigenvalue : 7.80443E-06
Time after variat. SCF: 19237.7
Time prior to 1st pass: 19237.8
Total DFT energy = -648.178772065650
One electron energy = -2430.340885328732
Coulomb energy = 1087.964900814558
Exchange-Corr. energy = -85.538898873732
Nuclear repulsion energy = 779.736111322256
Numeric. integr. density = 93.999993703121
Total iterative time = 179.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -6.547644 1.439545 -0.279313 0.000020 -0.000002 -0.000010
2 C -3.834767 2.064251 -0.739381 0.000012 0.000005 -0.000015
3 O -3.016884 3.531555 -2.234235 0.000001 -0.000003 -0.000008
4 O -2.319921 0.650078 0.849181 -0.000144 0.000040 0.000037
5 C 0.297975 0.877867 0.664763 -0.001072 -0.002998 -0.000449
6 C 1.420018 3.215704 1.060986 -0.000342 0.007136 0.001115
7 C 4.026394 3.407081 0.981807 0.000000 0.000000 0.000000
8 C 5.499968 1.287612 0.510594 0.000000 0.000000 0.000000
9 C 4.353410 -1.025975 0.129427 0.000000 0.000000 0.000000
10 C 1.732017 -1.285224 0.205147 0.000000 0.000000 0.000000
11 C 0.722777 -3.905811 -0.206318 0.000000 0.000000 0.000000
12 O 2.056738 -5.604520 -0.891884 0.000000 0.000000 0.000000
13 O -1.732142 -4.306576 0.257307 0.000000 0.000000 0.000000
14 H -6.988764 1.584779 1.727352 0.000000 0.000000 0.000000
15 H -6.916763 -0.505541 -0.860684 0.000000 0.000000 0.000000
16 H -7.728927 2.713950 -1.369879 0.000000 0.000000 0.000000
17 H 0.250256 4.842796 1.409489 0.000000 0.000000 0.000000
18 H 4.903866 5.229603 1.288797 0.000000 0.000000 0.000000
19 H 7.538140 1.442025 0.447126 0.000000 0.000000 0.000000
20 H 5.446527 -2.713815 -0.239639 0.000000 0.000000 0.000000
21 H -2.511576 -2.737812 0.780004 0.000000 0.000000 0.000000
atom: 6 xyz: 2(-) wall time: 19542.8 date: Sun Nov 19 16:47:48 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C9H8O4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.59121E-07
Largest S eigenvalue : 7.77064E-06
Time after variat. SCF: 19549.5
Time prior to 1st pass: 19549.6
Total DFT energy = -648.178771500676
One electron energy = -2430.726286432689
Coulomb energy = 1088.148845603569
Exchange-Corr. energy = -85.540713444928
Nuclear repulsion energy = 779.939382773372
Numeric. integr. density = 93.999994972041
Total iterative time = 182.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -6.547644 1.439545 -0.279313 0.000024 0.000000 -0.000021
2 C -3.834767 2.064251 -0.739381 0.000020 -0.000025 0.000027
3 O -3.016884 3.531555 -2.234235 -0.000013 0.000005 0.000029
4 O -2.319921 0.650078 0.849181 0.000116 -0.000011 -0.000049
5 C 0.297975 0.877867 0.664763 0.001112 0.003089 0.000385
6 C 1.420018 3.195704 1.060986 0.000237 -0.007150 -0.001093
7 C 4.026394 3.407081 0.981807 0.000000 0.000000 0.000000
8 C 5.499968 1.287612 0.510594 0.000000 0.000000 0.000000
9 C 4.353410 -1.025975 0.129427 0.000000 0.000000 0.000000
10 C 1.732017 -1.285224 0.205147 0.000000 0.000000 0.000000
11 C 0.722777 -3.905811 -0.206318 0.000000 0.000000 0.000000
12 O 2.056738 -5.604520 -0.891884 0.000000 0.000000 0.000000
13 O -1.732142 -4.306576 0.257307 0.000000 0.000000 0.000000
14 H -6.988764 1.584779 1.727352 0.000000 0.000000 0.000000
15 H -6.916763 -0.505541 -0.860684 0.000000 0.000000 0.000000
16 H -7.728927 2.713950 -1.369879 0.000000 0.000000 0.000000
17 H 0.250256 4.842796 1.409489 0.000000 0.000000 0.000000
18 H 4.903866 5.229603 1.288797 0.000000 0.000000 0.000000
19 H 7.538140 1.442025 0.447126 0.000000 0.000000 0.000000
20 H 5.446527 -2.713815 -0.239639 0.000000 0.000000 0.000000
21 H -2.511576 -2.737812 0.780004 0.000000 0.000000 0.000000
atom: 6 xyz: 3(+) wall time: 19857.6 date: Sun Nov 19 16:53:02 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C9H8O4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.66687E-07
Largest S eigenvalue : 7.78962E-06
Time after variat. SCF: 19864.3
Time prior to 1st pass: 19864.4
Total DFT energy = -648.178801922792
One electron energy = -2430.466671584442
Coulomb energy = 1088.023234746490
Exchange-Corr. energy = -85.539489116099
Nuclear repulsion energy = 779.804124031258
Numeric. integr. density = 93.999994424500
Total iterative time = 179.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -6.547644 1.439545 -0.279313 0.000022 -0.000002 -0.000014
2 C -3.834767 2.064251 -0.739381 0.000005 0.000007 -0.000017
3 O -3.016884 3.531555 -2.234235 -0.000036 -0.000009 0.000002
4 O -2.319921 0.650078 0.849181 0.000017 0.000040 0.000067
5 C 0.297975 0.877867 0.664763 -0.000202 -0.000439 -0.000770
6 C 1.420018 3.205704 1.070986 -0.000297 0.001130 0.001527
7 C 4.026394 3.407081 0.981807 0.000000 0.000000 0.000000
8 C 5.499968 1.287612 0.510594 0.000000 0.000000 0.000000
9 C 4.353410 -1.025975 0.129427 0.000000 0.000000 0.000000
10 C 1.732017 -1.285224 0.205147 0.000000 0.000000 0.000000
11 C 0.722777 -3.905811 -0.206318 0.000000 0.000000 0.000000
12 O 2.056738 -5.604520 -0.891884 0.000000 0.000000 0.000000
13 O -1.732142 -4.306576 0.257307 0.000000 0.000000 0.000000
14 H -6.988764 1.584779 1.727352 0.000000 0.000000 0.000000
15 H -6.916763 -0.505541 -0.860684 0.000000 0.000000 0.000000
16 H -7.728927 2.713950 -1.369879 0.000000 0.000000 0.000000
17 H 0.250256 4.842796 1.409489 0.000000 0.000000 0.000000
18 H 4.903866 5.229603 1.288797 0.000000 0.000000 0.000000
19 H 7.538140 1.442025 0.447126 0.000000 0.000000 0.000000
20 H 5.446527 -2.713815 -0.239639 0.000000 0.000000 0.000000
21 H -2.511576 -2.737812 0.780004 0.000000 0.000000 0.000000
atom: 6 xyz: 3(-) wall time: 20174.9 date: Sun Nov 19 16:58:20 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C9H8O4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.59881E-07
Largest S eigenvalue : 7.78608E-06
Time after variat. SCF: 20181.4
Time prior to 1st pass: 20181.5
Total DFT energy = -648.178801924816
One electron energy = -2430.599152273844
Coulomb energy = 1088.089926598099
Exchange-Corr. energy = -85.540083337921
Nuclear repulsion energy = 779.870507088850
Numeric. integr. density = 93.999994262843
Total iterative time = 176.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -6.547644 1.439545 -0.279313 0.000023 0.000002 -0.000017
2 C -3.834767 2.064251 -0.739381 0.000025 -0.000026 0.000026
3 O -3.016884 3.531555 -2.234235 0.000022 0.000012 0.000019
4 O -2.319921 0.650078 0.849181 -0.000048 -0.000013 -0.000077
5 C 0.297975 0.877867 0.664763 0.000186 0.000442 0.000683
6 C 1.420018 3.205704 1.050986 0.000305 -0.001110 -0.001505
7 C 4.026394 3.407081 0.981807 0.000000 0.000000 0.000000
8 C 5.499968 1.287612 0.510594 0.000000 0.000000 0.000000
9 C 4.353410 -1.025975 0.129427 0.000000 0.000000 0.000000
10 C 1.732017 -1.285224 0.205147 0.000000 0.000000 0.000000
11 C 0.722777 -3.905811 -0.206318 0.000000 0.000000 0.000000
12 O 2.056738 -5.604520 -0.891884 0.000000 0.000000 0.000000
13 O -1.732142 -4.306576 0.257307 0.000000 0.000000 0.000000
14 H -6.988764 1.584779 1.727352 0.000000 0.000000 0.000000
15 H -6.916763 -0.505541 -0.860684 0.000000 0.000000 0.000000
16 H -7.728927 2.713950 -1.369879 0.000000 0.000000 0.000000
17 H 0.250256 4.842796 1.409489 0.000000 0.000000 0.000000
18 H 4.903866 5.229603 1.288797 0.000000 0.000000 0.000000
19 H 7.538140 1.442025 0.447126 0.000000 0.000000 0.000000
20 H 5.446527 -2.713815 -0.239639 0.000000 0.000000 0.000000
21 H -2.511576 -2.737812 0.780004 0.000000 0.000000 0.000000
atom: 7 xyz: 1(+) wall time: 20501.6 date: Sun Nov 19 17:03:46 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C9H8O4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.64310E-07
Largest S eigenvalue : 7.75818E-06
Time after variat. SCF: 20508.3
Time prior to 1st pass: 20508.4
Total DFT energy = -648.178772645326
One electron energy = -2430.399493472131
Coulomb energy = 1087.990854383939
Exchange-Corr. energy = -85.539290014747
Nuclear repulsion energy = 779.769156457612
Numeric. integr. density = 93.999994003209
Total iterative time = 178.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -6.547644 1.439545 -0.279313 0.000018 -0.000001 -0.000015
2 C -3.834767 2.064251 -0.739381 -0.000006 -0.000041 0.000057
3 O -3.016884 3.531555 -2.234235 0.000028 0.000028 -0.000025
4 O -2.319921 0.650078 0.849181 0.000010 0.000038 0.000004
5 C 0.297975 0.877867 0.664763 -0.000264 -0.000891 -0.000226
6 C 1.420018 3.205704 1.060986 -0.003492 0.000180 0.000162
7 C 4.036394 3.407081 0.981807 0.007008 0.000279 -0.000193
8 C 5.499968 1.287612 0.510594 0.000000 0.000000 0.000000
9 C 4.353410 -1.025975 0.129427 0.000000 0.000000 0.000000
10 C 1.732017 -1.285224 0.205147 0.000000 0.000000 0.000000
11 C 0.722777 -3.905811 -0.206318 0.000000 0.000000 0.000000
12 O 2.056738 -5.604520 -0.891884 0.000000 0.000000 0.000000
13 O -1.732142 -4.306576 0.257307 0.000000 0.000000 0.000000
14 H -6.988764 1.584779 1.727352 0.000000 0.000000 0.000000
15 H -6.916763 -0.505541 -0.860684 0.000000 0.000000 0.000000
16 H -7.728927 2.713950 -1.369879 0.000000 0.000000 0.000000
17 H 0.250256 4.842796 1.409489 0.000000 0.000000 0.000000
18 H 4.903866 5.229603 1.288797 0.000000 0.000000 0.000000
19 H 7.538140 1.442025 0.447126 0.000000 0.000000 0.000000
20 H 5.446527 -2.713815 -0.239639 0.000000 0.000000 0.000000
21 H -2.511576 -2.737812 0.780004 0.000000 0.000000 0.000000
atom: 7 xyz: 1(-) wall time: 20822.8 date: Sun Nov 19 17:09:08 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C9H8O4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.60619E-07
Largest S eigenvalue : 7.81580E-06
Time after variat. SCF: 20829.4
Time prior to 1st pass: 20829.5
Total DFT energy = -648.178772178982
One electron energy = -2430.668111717405
Coulomb energy = 1088.123119485881
Exchange-Corr. energy = -85.540328908237
Nuclear repulsion energy = 779.906548960779
Numeric. integr. density = 93.999994682465
Total iterative time = 178.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -6.547644 1.439545 -0.279313 0.000026 0.000001 -0.000016
2 C -3.834767 2.064251 -0.739381 0.000037 0.000020 -0.000045
3 O -3.016884 3.531555 -2.234235 -0.000039 -0.000025 0.000046
4 O -2.319921 0.650078 0.849181 -0.000038 -0.000010 -0.000015
5 C 0.297975 0.877867 0.664763 0.000256 0.000907 0.000145
6 C 1.420018 3.205704 1.060986 0.003629 -0.000157 -0.000145
7 C 4.016394 3.407081 0.981807 -0.007131 -0.000305 0.000204
8 C 5.499968 1.287612 0.510594 0.000000 0.000000 0.000000
9 C 4.353410 -1.025975 0.129427 0.000000 0.000000 0.000000
10 C 1.732017 -1.285224 0.205147 0.000000 0.000000 0.000000
11 C 0.722777 -3.905811 -0.206318 0.000000 0.000000 0.000000
12 O 2.056738 -5.604520 -0.891884 0.000000 0.000000 0.000000
13 O -1.732142 -4.306576 0.257307 0.000000 0.000000 0.000000
14 H -6.988764 1.584779 1.727352 0.000000 0.000000 0.000000
15 H -6.916763 -0.505541 -0.860684 0.000000 0.000000 0.000000
16 H -7.728927 2.713950 -1.369879 0.000000 0.000000 0.000000
17 H 0.250256 4.842796 1.409489 0.000000 0.000000 0.000000
18 H 4.903866 5.229603 1.288797 0.000000 0.000000 0.000000
19 H 7.538140 1.442025 0.447126 0.000000 0.000000 0.000000
20 H 5.446527 -2.713815 -0.239639 0.000000 0.000000 0.000000
21 H -2.511576 -2.737812 0.780004 0.000000 0.000000 0.000000
atom: 7 xyz: 2(+) wall time: 21145.5 date: Sun Nov 19 17:14:30 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C9H8O4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.66257E-07
Largest S eigenvalue : 7.79673E-06
Time after variat. SCF: 21152.2
Time prior to 1st pass: 21152.3
Total DFT energy = -648.178772155721
One electron energy = -2430.344816148587
Coulomb energy = 1087.961548468984
Exchange-Corr. energy = -85.538980086589
Nuclear repulsion energy = 779.743475610471
Numeric. integr. density = 93.999994204861
Total iterative time = 180.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -6.547644 1.439545 -0.279313 0.000021 0.000002 -0.000021
2 C -3.834767 2.064251 -0.739381 0.000037 -0.000043 0.000047
3 O -3.016884 3.531555 -2.234235 -0.000009 0.000006 0.000011
4 O -2.319921 0.650078 0.849181 -0.000053 -0.000035 -0.000074
5 C 0.297975 0.877867 0.664763 -0.000278 0.000272 0.000033
6 C 1.420018 3.205704 1.060986 -0.000545 -0.001324 -0.000099
7 C 4.026394 3.417081 0.981807 0.000339 0.007215 0.001097
8 C 5.499968 1.287612 0.510594 0.000000 0.000000 0.000000
9 C 4.353410 -1.025975 0.129427 0.000000 0.000000 0.000000
10 C 1.732017 -1.285224 0.205147 0.000000 0.000000 0.000000
11 C 0.722777 -3.905811 -0.206318 0.000000 0.000000 0.000000
12 O 2.056738 -5.604520 -0.891884 0.000000 0.000000 0.000000
13 O -1.732142 -4.306576 0.257307 0.000000 0.000000 0.000000
14 H -6.988764 1.584779 1.727352 0.000000 0.000000 0.000000
15 H -6.916763 -0.505541 -0.860684 0.000000 0.000000 0.000000
16 H -7.728927 2.713950 -1.369879 0.000000 0.000000 0.000000
17 H 0.250256 4.842796 1.409489 0.000000 0.000000 0.000000
18 H 4.903866 5.229603 1.288797 0.000000 0.000000 0.000000
19 H 7.538140 1.442025 0.447126 0.000000 0.000000 0.000000
20 H 5.446527 -2.713815 -0.239639 0.000000 0.000000 0.000000
21 H -2.511576 -2.737812 0.780004 0.000000 0.000000 0.000000
atom: 7 xyz: 2(-) wall time: 21472.1 date: Sun Nov 19 17:19:57 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C9H8O4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.58876E-07
Largest S eigenvalue : 7.77542E-06
Time after variat. SCF: 21478.8
Time prior to 1st pass: 21478.9
Total DFT energy = -648.178772452563
One electron energy = -2430.722423330038
Coulomb energy = 1088.152284334477
Exchange-Corr. energy = -85.540629635443
Nuclear repulsion energy = 779.931996178441
Numeric. integr. density = 93.999994457495
Total iterative time = 178.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -6.547644 1.439545 -0.279313 0.000023 -0.000002 -0.000009
2 C -3.834767 2.064251 -0.739381 -0.000007 0.000021 -0.000036
3 O -3.016884 3.531555 -2.234235 -0.000003 -0.000002 0.000009
4 O -2.319921 0.650078 0.849181 0.000024 0.000063 0.000063
5 C 0.297975 0.877867 0.664763 0.000267 -0.000263 -0.000115
6 C 1.420018 3.205704 1.060986 0.000543 0.001336 0.000122
7 C 4.026394 3.397081 0.981807 -0.000230 -0.007188 -0.001085
8 C 5.499968 1.287612 0.510594 0.000000 0.000000 0.000000
9 C 4.353410 -1.025975 0.129427 0.000000 0.000000 0.000000
10 C 1.732017 -1.285224 0.205147 0.000000 0.000000 0.000000
11 C 0.722777 -3.905811 -0.206318 0.000000 0.000000 0.000000
12 O 2.056738 -5.604520 -0.891884 0.000000 0.000000 0.000000
13 O -1.732142 -4.306576 0.257307 0.000000 0.000000 0.000000
14 H -6.988764 1.584779 1.727352 0.000000 0.000000 0.000000
15 H -6.916763 -0.505541 -0.860684 0.000000 0.000000 0.000000
16 H -7.728927 2.713950 -1.369879 0.000000 0.000000 0.000000
17 H 0.250256 4.842796 1.409489 0.000000 0.000000 0.000000
18 H 4.903866 5.229603 1.288797 0.000000 0.000000 0.000000
19 H 7.538140 1.442025 0.447126 0.000000 0.000000 0.000000
20 H 5.446527 -2.713815 -0.239639 0.000000 0.000000 0.000000
21 H -2.511576 -2.737812 0.780004 0.000000 0.000000 0.000000
atom: 7 xyz: 3(+) wall time: 21797.6 date: Sun Nov 19 17:25:22 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C9H8O4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.60656E-07
Largest S eigenvalue : 7.78465E-06
Time after variat. SCF: 21804.1
Time prior to 1st pass: 21804.2
Total DFT energy = -648.178801444974
One electron energy = -2430.493409990164
Coulomb energy = 1088.036827367665
Exchange-Corr. energy = -85.539674312227
Nuclear repulsion energy = 779.817455489752
Numeric. integr. density = 93.999993450500
Total iterative time = 180.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -6.547644 1.439545 -0.279313 0.000025 -0.000004 -0.000016
2 C -3.834767 2.064251 -0.739381 0.000028 0.000019 -0.000018
3 O -3.016884 3.531555 -2.234235 -0.000022 -0.000010 0.000020
4 O -2.319921 0.650078 0.849181 -0.000007 -0.000021 0.000075
5 C 0.297975 0.877867 0.664763 -0.000049 0.000089 0.000008
6 C 1.420018 3.205704 1.060986 0.000029 -0.000135 -0.000628
7 C 4.026394 3.407081 0.991807 -0.000204 0.001096 0.001612
8 C 5.499968 1.287612 0.510594 0.000000 0.000000 0.000000
9 C 4.353410 -1.025975 0.129427 0.000000 0.000000 0.000000
10 C 1.732017 -1.285224 0.205147 0.000000 0.000000 0.000000
11 C 0.722777 -3.905811 -0.206318 0.000000 0.000000 0.000000
12 O 2.056738 -5.604520 -0.891884 0.000000 0.000000 0.000000
13 O -1.732142 -4.306576 0.257307 0.000000 0.000000 0.000000
14 H -6.988764 1.584779 1.727352 0.000000 0.000000 0.000000
15 H -6.916763 -0.505541 -0.860684 0.000000 0.000000 0.000000
16 H -7.728927 2.713950 -1.369879 0.000000 0.000000 0.000000
17 H 0.250256 4.842796 1.409489 0.000000 0.000000 0.000000
18 H 4.903866 5.229603 1.288797 0.000000 0.000000 0.000000
19 H 7.538140 1.442025 0.447126 0.000000 0.000000 0.000000
20 H 5.446527 -2.713815 -0.239639 0.000000 0.000000 0.000000
21 H -2.511576 -2.737812 0.780004 0.000000 0.000000 0.000000
atom: 7 xyz: 3(-) wall time: 22121.9 date: Sun Nov 19 17:30:47 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C9H8O4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.67030E-07
Largest S eigenvalue : 7.79455E-06
Time after variat. SCF: 22128.6
Time prior to 1st pass: 22128.8
Total DFT energy = -648.178801428755
One electron energy = -2430.572500686331
Coulomb energy = 1088.076376716172
Exchange-Corr. energy = -85.539899058123
Nuclear repulsion energy = 779.857221599527
Numeric. integr. density = 93.999995246513
Total iterative time = 180.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -6.547644 1.439545 -0.279313 0.000020 0.000003 -0.000015
2 C -3.834767 2.064251 -0.739381 0.000001 -0.000040 0.000028
3 O -3.016884 3.531555 -2.234235 0.000009 0.000012 0.000001
4 O -2.319921 0.650078 0.849181 -0.000021 0.000049 -0.000086
5 C 0.297975 0.877867 0.664763 0.000039 -0.000079 -0.000090
6 C 1.420018 3.205704 1.060986 -0.000031 0.000148 0.000652
7 C 4.026394 3.407081 0.971807 0.000209 -0.001095 -0.001603
8 C 5.499968 1.287612 0.510594 0.000000 0.000000 0.000000
9 C 4.353410 -1.025975 0.129427 0.000000 0.000000 0.000000
10 C 1.732017 -1.285224 0.205147 0.000000 0.000000 0.000000
11 C 0.722777 -3.905811 -0.206318 0.000000 0.000000 0.000000
12 O 2.056738 -5.604520 -0.891884 0.000000 0.000000 0.000000
13 O -1.732142 -4.306576 0.257307 0.000000 0.000000 0.000000
14 H -6.988764 1.584779 1.727352 0.000000 0.000000 0.000000
15 H -6.916763 -0.505541 -0.860684 0.000000 0.000000 0.000000
16 H -7.728927 2.713950 -1.369879 0.000000 0.000000 0.000000
17 H 0.250256 4.842796 1.409489 0.000000 0.000000 0.000000
18 H 4.903866 5.229603 1.288797 0.000000 0.000000 0.000000
19 H 7.538140 1.442025 0.447126 0.000000 0.000000 0.000000
20 H 5.446527 -2.713815 -0.239639 0.000000 0.000000 0.000000
21 H -2.511576 -2.737812 0.780004 0.000000 0.000000 0.000000
atom: 8 xyz: 1(+) wall time: 22443.9 date: Sun Nov 19 17:36:09 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C9H8O4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.62133E-07
Largest S eigenvalue : 7.84961E-06
Time after variat. SCF: 22450.4
Time prior to 1st pass: 22450.5
Total DFT energy = -648.178770555711
One electron energy = -2430.300498857826
Coulomb energy = 1087.939828637340
Exchange-Corr. energy = -85.538828877135
Nuclear repulsion energy = 779.720728541911
Numeric. integr. density = 93.999993538961
Total iterative time = 177.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -6.547644 1.439545 -0.279313 0.000023 0.000001 -0.000019
2 C -3.834767 2.064251 -0.739381 0.000049 -0.000034 0.000031
3 O -3.016884 3.531555 -2.234235 -0.000013 -0.000003 0.000014
4 O -2.319921 0.650078 0.849181 -0.000029 0.000025 -0.000036
5 C 0.297975 0.877867 0.664763 0.000024 0.000045 -0.000032
6 C 1.420018 3.205704 1.060986 -0.000377 0.000225 0.000078
7 C 4.026394 3.407081 0.981807 -0.002020 0.001295 0.000313
8 C 5.509968 1.287612 0.510594 0.007631 0.000160 -0.000267
9 C 4.353410 -1.025975 0.129427 0.000000 0.000000 0.000000
10 C 1.732017 -1.285224 0.205147 0.000000 0.000000 0.000000
11 C 0.722777 -3.905811 -0.206318 0.000000 0.000000 0.000000
12 O 2.056738 -5.604520 -0.891884 0.000000 0.000000 0.000000
13 O -1.732142 -4.306576 0.257307 0.000000 0.000000 0.000000
14 H -6.988764 1.584779 1.727352 0.000000 0.000000 0.000000
15 H -6.916763 -0.505541 -0.860684 0.000000 0.000000 0.000000
16 H -7.728927 2.713950 -1.369879 0.000000 0.000000 0.000000
17 H 0.250256 4.842796 1.409489 0.000000 0.000000 0.000000
18 H 4.903866 5.229603 1.288797 0.000000 0.000000 0.000000
19 H 7.538140 1.442025 0.447126 0.000000 0.000000 0.000000
20 H 5.446527 -2.713815 -0.239639 0.000000 0.000000 0.000000
21 H -2.511576 -2.737812 0.780004 0.000000 0.000000 0.000000
atom: 8 xyz: 1(-) wall time: 22766.3 date: Sun Nov 19 17:41:31 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C9H8O4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.62878E-07
Largest S eigenvalue : 7.72777E-06
Time after variat. SCF: 22772.9
Time prior to 1st pass: 22773.0
Total DFT energy = -648.178770792132
One electron energy = -2430.766842369600
Coulomb energy = 1088.174074345157
Exchange-Corr. energy = -85.540779779002
Nuclear repulsion energy = 779.954777011313
Numeric. integr. density = 93.999995205030
Total iterative time = 178.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -6.547644 1.439545 -0.279313 0.000022 -0.000001 -0.000013
2 C -3.834767 2.064251 -0.739381 -0.000017 0.000012 -0.000020
3 O -3.016884 3.531555 -2.234235 0.000001 0.000006 0.000007
4 O -2.319921 0.650078 0.849181 -0.000000 0.000002 0.000025
5 C 0.297975 0.877867 0.664763 -0.000035 -0.000035 -0.000050
6 C 1.420018 3.205704 1.060986 0.000388 -0.000212 -0.000056
7 C 4.026394 3.407081 0.981807 0.002032 -0.001321 -0.000309
8 C 5.489968 1.287612 0.510594 -0.007522 -0.000139 0.000257
9 C 4.353410 -1.025975 0.129427 0.000000 0.000000 0.000000
10 C 1.732017 -1.285224 0.205147 0.000000 0.000000 0.000000
11 C 0.722777 -3.905811 -0.206318 0.000000 0.000000 0.000000
12 O 2.056738 -5.604520 -0.891884 0.000000 0.000000 0.000000
13 O -1.732142 -4.306576 0.257307 0.000000 0.000000 0.000000
14 H -6.988764 1.584779 1.727352 0.000000 0.000000 0.000000
15 H -6.916763 -0.505541 -0.860684 0.000000 0.000000 0.000000
16 H -7.728927 2.713950 -1.369879 0.000000 0.000000 0.000000
17 H 0.250256 4.842796 1.409489 0.000000 0.000000 0.000000
18 H 4.903866 5.229603 1.288797 0.000000 0.000000 0.000000
19 H 7.538140 1.442025 0.447126 0.000000 0.000000 0.000000
20 H 5.446527 -2.713815 -0.239639 0.000000 0.000000 0.000000
21 H -2.511576 -2.737812 0.780004 0.000000 0.000000 0.000000
atom: 8 xyz: 2(+) wall time: 23098.6 date: Sun Nov 19 17:47:03 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C9H8O4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.62414E-07
Largest S eigenvalue : 7.87306E-06
Time after variat. SCF: 23105.3
Time prior to 1st pass: 23105.4
Total DFT energy = -648.178773591426
One electron energy = -2430.493689729482
Coulomb energy = 1088.037731032140
Exchange-Corr. energy = -85.539672424874
Nuclear repulsion energy = 779.816857530790
Numeric. integr. density = 93.999993747094
Total iterative time = 176.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -6.547644 1.439545 -0.279313 0.000025 0.000004 -0.000013
2 C -3.834767 2.064251 -0.739381 0.000015 -0.000007 0.000009
3 O -3.016884 3.531555 -2.234235 0.000004 -0.000006 0.000016
4 O -2.319921 0.650078 0.849181 0.000004 0.000025 0.000002
5 C 0.297975 0.877867 0.664763 0.000001 -0.000612 -0.000164
6 C 1.420018 3.205704 1.060986 0.000710 0.000440 0.000043
7 C 4.026394 3.407081 0.981807 0.000642 -0.002709 -0.000421
8 C 5.499968 1.297612 0.510594 0.000098 0.006743 0.001005
9 C 4.353410 -1.025975 0.129427 0.000000 0.000000 0.000000
10 C 1.732017 -1.285224 0.205147 0.000000 0.000000 0.000000
11 C 0.722777 -3.905811 -0.206318 0.000000 0.000000 0.000000
12 O 2.056738 -5.604520 -0.891884 0.000000 0.000000 0.000000
13 O -1.732142 -4.306576 0.257307 0.000000 0.000000 0.000000
14 H -6.988764 1.584779 1.727352 0.000000 0.000000 0.000000
15 H -6.916763 -0.505541 -0.860684 0.000000 0.000000 0.000000
16 H -7.728927 2.713950 -1.369879 0.000000 0.000000 0.000000
17 H 0.250256 4.842796 1.409489 0.000000 0.000000 0.000000
18 H 4.903866 5.229603 1.288797 0.000000 0.000000 0.000000
19 H 7.538140 1.442025 0.447126 0.000000 0.000000 0.000000
20 H 5.446527 -2.713815 -0.239639 0.000000 0.000000 0.000000
21 H -2.511576 -2.737812 0.780004 0.000000 0.000000 0.000000
atom: 8 xyz: 2(-) wall time: 23418.3 date: Sun Nov 19 17:52:23 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C9H8O4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.62563E-07
Largest S eigenvalue : 7.69817E-06
Time after variat. SCF: 23424.8
Time prior to 1st pass: 23424.9
Total DFT energy = -648.178772824350
One electron energy = -2430.573837424297
Coulomb energy = 1088.076199770460
Exchange-Corr. energy = -85.539945381639
Nuclear repulsion energy = 779.858810211127
Numeric. integr. density = 93.999994971043
Total iterative time = 176.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -6.547644 1.439545 -0.279313 0.000020 -0.000004 -0.000018
2 C -3.834767 2.064251 -0.739381 0.000014 -0.000014 0.000003
3 O -3.016884 3.531555 -2.234235 -0.000015 0.000009 0.000004
4 O -2.319921 0.650078 0.849181 -0.000033 0.000003 -0.000013
5 C 0.297975 0.877867 0.664763 -0.000012 0.000623 0.000082
6 C 1.420018 3.205704 1.060986 -0.000702 -0.000426 -0.000021
7 C 4.026394 3.407081 0.981807 -0.000589 0.002656 0.000415
8 C 5.499968 1.277612 0.510594 -0.000208 -0.006773 -0.001015
9 C 4.353410 -1.025975 0.129427 0.000000 0.000000 0.000000
10 C 1.732017 -1.285224 0.205147 0.000000 0.000000 0.000000
11 C 0.722777 -3.905811 -0.206318 0.000000 0.000000 0.000000
12 O 2.056738 -5.604520 -0.891884 0.000000 0.000000 0.000000
13 O -1.732142 -4.306576 0.257307 0.000000 0.000000 0.000000
14 H -6.988764 1.584779 1.727352 0.000000 0.000000 0.000000
15 H -6.916763 -0.505541 -0.860684 0.000000 0.000000 0.000000
16 H -7.728927 2.713950 -1.369879 0.000000 0.000000 0.000000
17 H 0.250256 4.842796 1.409489 0.000000 0.000000 0.000000
18 H 4.903866 5.229603 1.288797 0.000000 0.000000 0.000000
19 H 7.538140 1.442025 0.447126 0.000000 0.000000 0.000000
20 H 5.446527 -2.713815 -0.239639 0.000000 0.000000 0.000000
21 H -2.511576 -2.737812 0.780004 0.000000 0.000000 0.000000
atom: 8 xyz: 3(+) wall time: 23740.0 date: Sun Nov 19 17:57:45 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C9H8O4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.66816E-07
Largest S eigenvalue : 7.79419E-06
Time after variat. SCF: 23746.6
Time prior to 1st pass: 23746.7
Total DFT energy = -648.178801815347
One electron energy = -2430.530455617542
Coulomb energy = 1088.055663983321
Exchange-Corr. energy = -85.539817738443
Nuclear repulsion energy = 779.835807557317
Numeric. integr. density = 93.999993712290
Total iterative time = 179.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -6.547644 1.439545 -0.279313 0.000023 0.000001 -0.000015
2 C -3.834767 2.064251 -0.739381 0.000009 -0.000007 0.000002
3 O -3.016884 3.531555 -2.234235 -0.000000 0.000000 0.000014
4 O -2.319921 0.650078 0.849181 -0.000011 0.000016 -0.000010
5 C 0.297975 0.877867 0.664763 -0.000010 -0.000104 -0.000116
6 C 1.420018 3.205704 1.060986 0.000168 0.000066 0.000086
7 C 4.026394 3.407081 0.981807 0.000182 -0.000445 -0.000719
8 C 5.499968 1.287612 0.520594 -0.000263 0.001020 0.001541
9 C 4.353410 -1.025975 0.129427 0.000000 0.000000 0.000000
10 C 1.732017 -1.285224 0.205147 0.000000 0.000000 0.000000
11 C 0.722777 -3.905811 -0.206318 0.000000 0.000000 0.000000
12 O 2.056738 -5.604520 -0.891884 0.000000 0.000000 0.000000
13 O -1.732142 -4.306576 0.257307 0.000000 0.000000 0.000000
14 H -6.988764 1.584779 1.727352 0.000000 0.000000 0.000000
15 H -6.916763 -0.505541 -0.860684 0.000000 0.000000 0.000000
16 H -7.728927 2.713950 -1.369879 0.000000 0.000000 0.000000
17 H 0.250256 4.842796 1.409489 0.000000 0.000000 0.000000
18 H 4.903866 5.229603 1.288797 0.000000 0.000000 0.000000
19 H 7.538140 1.442025 0.447126 0.000000 0.000000 0.000000
20 H 5.446527 -2.713815 -0.239639 0.000000 0.000000 0.000000
21 H -2.511576 -2.737812 0.780004 0.000000 0.000000 0.000000
atom: 8 xyz: 3(-) wall time: 24061.1 date: Sun Nov 19 18:03:06 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C9H8O4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.61191E-07
Largest S eigenvalue : 7.79067E-06
Time after variat. SCF: 24067.7
Time prior to 1st pass: 24067.8
Total DFT energy = -648.178801556289
One electron energy = -2430.535452053060
Coulomb energy = 1088.057532879123
Exchange-Corr. energy = -85.539755822731
Nuclear repulsion energy = 779.838873440379
Numeric. integr. density = 93.999994961064
Total iterative time = 183.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -6.547644 1.439545 -0.279313 0.000023 -0.000002 -0.000016
2 C -3.834767 2.064251 -0.739381 0.000021 -0.000015 0.000010
3 O -3.016884 3.531555 -2.234235 -0.000011 0.000003 0.000007
4 O -2.319921 0.650078 0.849181 -0.000019 0.000012 -0.000001
5 C 0.297975 0.877867 0.664763 -0.000000 0.000114 0.000034
6 C 1.420018 3.205704 1.060986 -0.000160 -0.000052 -0.000064
7 C 4.026394 3.407081 0.981807 -0.000182 0.000455 0.000734
8 C 5.499968 1.287612 0.500594 0.000259 -0.001023 -0.001550
9 C 4.353410 -1.025975 0.129427 0.000000 0.000000 0.000000
10 C 1.732017 -1.285224 0.205147 0.000000 0.000000 0.000000
11 C 0.722777 -3.905811 -0.206318 0.000000 0.000000 0.000000
12 O 2.056738 -5.604520 -0.891884 0.000000 0.000000 0.000000
13 O -1.732142 -4.306576 0.257307 0.000000 0.000000 0.000000
14 H -6.988764 1.584779 1.727352 0.000000 0.000000 0.000000
15 H -6.916763 -0.505541 -0.860684 0.000000 0.000000 0.000000
16 H -7.728927 2.713950 -1.369879 0.000000 0.000000 0.000000
17 H 0.250256 4.842796 1.409489 0.000000 0.000000 0.000000
18 H 4.903866 5.229603 1.288797 0.000000 0.000000 0.000000
19 H 7.538140 1.442025 0.447126 0.000000 0.000000 0.000000
20 H 5.446527 -2.713815 -0.239639 0.000000 0.000000 0.000000
21 H -2.511576 -2.737812 0.780004 0.000000 0.000000 0.000000
atom: 9 xyz: 1(+) wall time: 24390.3 date: Sun Nov 19 18:08:35 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C9H8O4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.67674E-07
Largest S eigenvalue : 7.84278E-06
Time after variat. SCF: 24397.0
Time prior to 1st pass: 24397.1
Total DFT energy = -648.178773281862
One electron energy = -2430.347980526355
Coulomb energy = 1087.966810182412
Exchange-Corr. energy = -85.538930658536
Nuclear repulsion energy = 779.741327720616
Numeric. integr. density = 93.999994863354
Total iterative time = 178.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -6.547644 1.439545 -0.279313 0.000022 0.000003 -0.000014
2 C -3.834767 2.064251 -0.739381 0.000007 -0.000007 -0.000014
3 O -3.016884 3.531555 -2.234235 -0.000016 0.000009 0.000007
4 O -2.319921 0.650078 0.849181 -0.000031 -0.000001 0.000006
5 C 0.297975 0.877867 0.664763 -0.000373 0.000756 0.000139
6 C 1.420018 3.205704 1.060986 -0.000390 -0.000289 -0.000028
7 C 4.026394 3.407081 0.981807 0.000663 -0.000134 -0.000049
8 C 5.499968 1.287612 0.510594 -0.001771 -0.000573 -0.000064
9 C 4.363410 -1.025975 0.129427 0.006866 -0.000069 -0.000274
10 C 1.732017 -1.285224 0.205147 0.000000 0.000000 0.000000
11 C 0.722777 -3.905811 -0.206318 0.000000 0.000000 0.000000
12 O 2.056738 -5.604520 -0.891884 0.000000 0.000000 0.000000
13 O -1.732142 -4.306576 0.257307 0.000000 0.000000 0.000000
14 H -6.988764 1.584779 1.727352 0.000000 0.000000 0.000000
15 H -6.916763 -0.505541 -0.860684 0.000000 0.000000 0.000000
16 H -7.728927 2.713950 -1.369879 0.000000 0.000000 0.000000
17 H 0.250256 4.842796 1.409489 0.000000 0.000000 0.000000
18 H 4.903866 5.229603 1.288797 0.000000 0.000000 0.000000
19 H 7.538140 1.442025 0.447126 0.000000 0.000000 0.000000
20 H 5.446527 -2.713815 -0.239639 0.000000 0.000000 0.000000
21 H -2.511576 -2.737812 0.780004 0.000000 0.000000 0.000000
atom: 9 xyz: 1(-) wall time: 24713.8 date: Sun Nov 19 18:13:59 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C9H8O4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.57256E-07
Largest S eigenvalue : 7.73744E-06
Time after variat. SCF: 24720.5
Time prior to 1st pass: 24720.6
Total DFT energy = -648.178773006724
One electron energy = -2430.719552913621
Coulomb energy = 1088.147111102686
Exchange-Corr. energy = -85.540687735091
Nuclear repulsion energy = 779.934356539301
Numeric. integr. density = 93.999993844782
Total iterative time = 179.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -6.547644 1.439545 -0.279313 0.000021 -0.000003 -0.000017
2 C -3.834767 2.064251 -0.739381 0.000023 -0.000015 0.000026
3 O -3.016884 3.531555 -2.234235 0.000005 -0.000006 0.000013
4 O -2.319921 0.650078 0.849181 0.000004 0.000027 -0.000018
5 C 0.297975 0.877867 0.664763 0.000365 -0.000751 -0.000222
6 C 1.420018 3.205704 1.060986 0.000401 0.000298 0.000050
7 C 4.026394 3.407081 0.981807 -0.000662 0.000142 0.000060
8 C 5.499968 1.287612 0.510594 0.001775 0.000551 0.000051
9 C 4.343410 -1.025975 0.129427 -0.006952 0.000067 0.000276
10 C 1.732017 -1.285224 0.205147 0.000000 0.000000 0.000000
11 C 0.722777 -3.905811 -0.206318 0.000000 0.000000 0.000000
12 O 2.056738 -5.604520 -0.891884 0.000000 0.000000 0.000000
13 O -1.732142 -4.306576 0.257307 0.000000 0.000000 0.000000
14 H -6.988764 1.584779 1.727352 0.000000 0.000000 0.000000
15 H -6.916763 -0.505541 -0.860684 0.000000 0.000000 0.000000
16 H -7.728927 2.713950 -1.369879 0.000000 0.000000 0.000000
17 H 0.250256 4.842796 1.409489 0.000000 0.000000 0.000000
18 H 4.903866 5.229603 1.288797 0.000000 0.000000 0.000000
19 H 7.538140 1.442025 0.447126 0.000000 0.000000 0.000000
20 H 5.446527 -2.713815 -0.239639 0.000000 0.000000 0.000000
21 H -2.511576 -2.737812 0.780004 0.000000 0.000000 0.000000
atom: 9 xyz: 2(+) wall time: 25032.3 date: Sun Nov 19 18:19:17 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C9H8O4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.56946E-07
Largest S eigenvalue : 7.64286E-06
Time after variat. SCF: 25039.0
Time prior to 1st pass: 25039.2
Total DFT energy = -648.178770518286
One electron energy = -2430.628658928602
Coulomb energy = 1088.105535787131
Exchange-Corr. energy = -85.540356264324
Nuclear repulsion energy = 779.884708887508
Numeric. integr. density = 93.999995052624
Total iterative time = 176.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -6.547644 1.439545 -0.279313 0.000025 -0.000001 -0.000008
2 C -3.834767 2.064251 -0.739381 -0.000006 0.000004 -0.000049
3 O -3.016884 3.531555 -2.234235 -0.000005 0.000011 0.000009
4 O -2.319921 0.650078 0.849181 0.000016 -0.000065 0.000021
5 C 0.297975 0.877867 0.664763 0.000187 0.000449 0.000029
6 C 1.420018 3.205704 1.060986 -0.000266 -0.000181 -0.000008
7 C 4.026394 3.407081 0.981807 0.000372 -0.000591 -0.000139
8 C 5.499968 1.287612 0.510594 -0.001253 -0.003140 -0.000411
9 C 4.353410 -1.015975 0.129427 0.000024 0.007419 0.001114
10 C 1.732017 -1.285224 0.205147 0.000000 0.000000 0.000000
11 C 0.722777 -3.905811 -0.206318 0.000000 0.000000 0.000000
12 O 2.056738 -5.604520 -0.891884 0.000000 0.000000 0.000000
13 O -1.732142 -4.306576 0.257307 0.000000 0.000000 0.000000
14 H -6.988764 1.584779 1.727352 0.000000 0.000000 0.000000
15 H -6.916763 -0.505541 -0.860684 0.000000 0.000000 0.000000
16 H -7.728927 2.713950 -1.369879 0.000000 0.000000 0.000000
17 H 0.250256 4.842796 1.409489 0.000000 0.000000 0.000000
18 H 4.903866 5.229603 1.288797 0.000000 0.000000 0.000000
19 H 7.538140 1.442025 0.447126 0.000000 0.000000 0.000000
20 H 5.446527 -2.713815 -0.239639 0.000000 0.000000 0.000000
21 H -2.511576 -2.737812 0.780004 0.000000 0.000000 0.000000
atom: 9 xyz: 2(-) wall time: 25356.8 date: Sun Nov 19 18:24:42 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C9H8O4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.68147E-07
Largest S eigenvalue : 7.93144E-06
Time after variat. SCF: 25363.4
Time prior to 1st pass: 25363.5
Total DFT energy = -648.178771305039
One electron energy = -2430.438673543519
Coulomb energy = 1088.008317748715
Exchange-Corr. energy = -85.539257641757
Nuclear repulsion energy = 779.790842131521
Numeric. integr. density = 93.999993618356
Total iterative time = 179.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -6.547644 1.439545 -0.279313 0.000021 0.000001 -0.000023
2 C -3.834767 2.064251 -0.739381 0.000035 -0.000025 0.000061
3 O -3.016884 3.531555 -2.234235 -0.000007 -0.000007 0.000011
4 O -2.319921 0.650078 0.849181 -0.000045 0.000092 -0.000033
5 C 0.297975 0.877867 0.664763 -0.000199 -0.000436 -0.000110
6 C 1.420018 3.205704 1.060986 0.000272 0.000193 0.000030
7 C 4.026394 3.407081 0.981807 -0.000367 0.000593 0.000149
8 C 5.499968 1.287612 0.510594 0.001207 0.003058 0.000384
9 C 4.353410 -1.035975 0.129427 0.000120 -0.007375 -0.001116
10 C 1.732017 -1.285224 0.205147 0.000000 0.000000 0.000000
11 C 0.722777 -3.905811 -0.206318 0.000000 0.000000 0.000000
12 O 2.056738 -5.604520 -0.891884 0.000000 0.000000 0.000000
13 O -1.732142 -4.306576 0.257307 0.000000 0.000000 0.000000
14 H -6.988764 1.584779 1.727352 0.000000 0.000000 0.000000
15 H -6.916763 -0.505541 -0.860684 0.000000 0.000000 0.000000
16 H -7.728927 2.713950 -1.369879 0.000000 0.000000 0.000000
17 H 0.250256 4.842796 1.409489 0.000000 0.000000 0.000000
18 H 4.903866 5.229603 1.288797 0.000000 0.000000 0.000000
19 H 7.538140 1.442025 0.447126 0.000000 0.000000 0.000000
20 H 5.446527 -2.713815 -0.239639 0.000000 0.000000 0.000000
21 H -2.511576 -2.737812 0.780004 0.000000 0.000000 0.000000
atom: 9 xyz: 3(+) wall time: 25684.8 date: Sun Nov 19 18:30:10 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C9H8O4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.60489E-07
Largest S eigenvalue : 7.80233E-06
Time after variat. SCF: 25691.4
Time prior to 1st pass: 25691.5
Total DFT energy = -648.178801252013
One electron energy = -2430.550798992728
Coulomb energy = 1088.064948107866
Exchange-Corr. energy = -85.539915579048
Nuclear repulsion energy = 779.846965211896
Numeric. integr. density = 93.999995125624
Total iterative time = 178.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -6.547644 1.439545 -0.279313 0.000022 -0.000004 -0.000014
2 C -3.834767 2.064251 -0.739381 0.000027 -0.000013 0.000002
3 O -3.016884 3.531555 -2.234235 -0.000006 0.000008 0.000008
4 O -2.319921 0.650078 0.849181 -0.000017 -0.000011 0.000070
5 C 0.297975 0.877867 0.664763 0.000050 0.000040 -0.000000
6 C 1.420018 3.205704 1.060986 -0.000034 -0.000010 -0.000033
7 C 4.026394 3.407081 0.981807 0.000052 -0.000128 0.000051
8 C 5.499968 1.287612 0.510594 -0.000177 -0.000435 -0.000720
9 C 4.353410 -1.025975 0.139427 -0.000252 0.001139 0.001655
10 C 1.732017 -1.285224 0.205147 0.000000 0.000000 0.000000
11 C 0.722777 -3.905811 -0.206318 0.000000 0.000000 0.000000
12 O 2.056738 -5.604520 -0.891884 0.000000 0.000000 0.000000
13 O -1.732142 -4.306576 0.257307 0.000000 0.000000 0.000000
14 H -6.988764 1.584779 1.727352 0.000000 0.000000 0.000000
15 H -6.916763 -0.505541 -0.860684 0.000000 0.000000 0.000000
16 H -7.728927 2.713950 -1.369879 0.000000 0.000000 0.000000
17 H 0.250256 4.842796 1.409489 0.000000 0.000000 0.000000
18 H 4.903866 5.229603 1.288797 0.000000 0.000000 0.000000
19 H 7.538140 1.442025 0.447126 0.000000 0.000000 0.000000
20 H 5.446527 -2.713815 -0.239639 0.000000 0.000000 0.000000
21 H -2.511576 -2.737812 0.780004 0.000000 0.000000 0.000000
atom: 9 xyz: 3(-) wall time: 26008.0 date: Sun Nov 19 18:35:33 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C9H8O4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.67596E-07
Largest S eigenvalue : 7.78119E-06
Time after variat. SCF: 26014.6
Time prior to 1st pass: 26014.7
Total DFT energy = -648.178801189755
One electron energy = -2430.515002751452
Coulomb energy = 1088.048204383130
Exchange-Corr. energy = -85.539656628112
Nuclear repulsion energy = 779.827653806680
Numeric. integr. density = 93.999993560074
Total iterative time = 176.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -6.547644 1.439545 -0.279313 0.000024 0.000003 -0.000017
2 C -3.834767 2.064251 -0.739381 0.000001 -0.000007 0.000008
3 O -3.016884 3.531555 -2.234235 -0.000007 -0.000005 0.000013
4 O -2.319921 0.650078 0.849181 -0.000013 0.000037 -0.000081
5 C 0.297975 0.877867 0.664763 -0.000061 -0.000028 -0.000080
6 C 1.420018 3.205704 1.060986 0.000043 0.000024 0.000055
7 C 4.026394 3.407081 0.981807 -0.000049 0.000132 -0.000040
8 C 5.499968 1.287612 0.510594 0.000185 0.000438 0.000714
9 C 4.353410 -1.025975 0.119427 0.000291 -0.001118 -0.001654
10 C 1.732017 -1.285224 0.205147 0.000000 0.000000 0.000000
11 C 0.722777 -3.905811 -0.206318 0.000000 0.000000 0.000000
12 O 2.056738 -5.604520 -0.891884 0.000000 0.000000 0.000000
13 O -1.732142 -4.306576 0.257307 0.000000 0.000000 0.000000
14 H -6.988764 1.584779 1.727352 0.000000 0.000000 0.000000
15 H -6.916763 -0.505541 -0.860684 0.000000 0.000000 0.000000
16 H -7.728927 2.713950 -1.369879 0.000000 0.000000 0.000000
17 H 0.250256 4.842796 1.409489 0.000000 0.000000 0.000000
18 H 4.903866 5.229603 1.288797 0.000000 0.000000 0.000000
19 H 7.538140 1.442025 0.447126 0.000000 0.000000 0.000000
20 H 5.446527 -2.713815 -0.239639 0.000000 0.000000 0.000000
21 H -2.511576 -2.737812 0.780004 0.000000 0.000000 0.000000
atom: 10 xyz: 1(+) wall time: 26328.6 date: Sun Nov 19 18:40:53 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C9H8O4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.62359E-07
Largest S eigenvalue : 7.75495E-06
Time after variat. SCF: 26335.3
Time prior to 1st pass: 26335.4
Total DFT energy = -648.178774882738
One electron energy = -2430.479559413389
Coulomb energy = 1088.030724752517
Exchange-Corr. energy = -85.540227416158
Nuclear repulsion energy = 779.810287194292
Numeric. integr. density = 93.999994623242
Total iterative time = 303.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -6.547644 1.439545 -0.279313 0.000014 0.000003 -0.000028
2 C -3.834767 2.064251 -0.739381 0.000021 -0.000074 0.000113
3 O -3.016884 3.531555 -2.234235 0.000021 0.000026 -0.000015
4 O -2.319921 0.650078 0.849181 -0.000438 0.000369 0.000028
5 C 0.297975 0.877867 0.664763 -0.001687 0.000484 0.000060
6 C 1.420018 3.205704 1.060986 0.000578 0.000316 0.000056
7 C 4.026394 3.407081 0.981807 -0.000530 0.000252 0.000077
8 C 5.499968 1.287612 0.510594 -0.000182 -0.000748 -0.000126
9 C 4.353410 -1.025975 0.129427 -0.003271 0.000154 0.000149
10 C 1.742017 -1.285224 0.205147 0.006937 -0.000263 -0.000372
11 C 0.722777 -3.905811 -0.206318 0.000000 0.000000 0.000000
12 O 2.056738 -5.604520 -0.891884 0.000000 0.000000 0.000000
13 O -1.732142 -4.306576 0.257307 0.000000 0.000000 0.000000
14 H -6.988764 1.584779 1.727352 0.000000 0.000000 0.000000
15 H -6.916763 -0.505541 -0.860684 0.000000 0.000000 0.000000
16 H -7.728927 2.713950 -1.369879 0.000000 0.000000 0.000000
17 H 0.250256 4.842796 1.409489 0.000000 0.000000 0.000000
18 H 4.903866 5.229603 1.288797 0.000000 0.000000 0.000000
19 H 7.538140 1.442025 0.447126 0.000000 0.000000 0.000000
20 H 5.446527 -2.713815 -0.239639 0.000000 0.000000 0.000000
21 H -2.511576 -2.737812 0.780004 0.000000 0.000000 0.000000
atom: 10 xyz: 1(-) wall time: 26780.7 date: Sun Nov 19 18:48:25 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C9H8O4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.62458E-07
Largest S eigenvalue : 7.82029E-06
Time after variat. SCF: 26787.2
Time prior to 1st pass: 26787.3
Total DFT energy = -648.178775348483
One electron energy = -2430.587983088368
Coulomb energy = 1088.083242585270
Exchange-Corr. energy = -85.539402710784
Nuclear repulsion energy = 779.865367865399
Numeric. integr. density = 93.999994175697
Total iterative time = 300.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -6.547644 1.439545 -0.279313 0.000031 -0.000004 -0.000002
2 C -3.834767 2.064251 -0.739381 0.000010 0.000053 -0.000101
3 O -3.016884 3.531555 -2.234235 -0.000033 -0.000022 0.000034
4 O -2.319921 0.650078 0.849181 0.000415 -0.000344 -0.000041
5 C 0.297975 0.877867 0.664763 0.001684 -0.000502 -0.000148
6 C 1.420018 3.205704 1.060986 -0.000570 -0.000295 -0.000032
7 C 4.026394 3.407081 0.981807 0.000531 -0.000245 -0.000065
8 C 5.499968 1.287612 0.510594 0.000183 0.000741 0.000115
9 C 4.353410 -1.025975 0.129427 0.003190 -0.000148 -0.000146
10 C 1.722017 -1.285224 0.205147 -0.006828 0.000268 0.000392
11 C 0.722777 -3.905811 -0.206318 0.000000 0.000000 0.000000
12 O 2.056738 -5.604520 -0.891884 0.000000 0.000000 0.000000
13 O -1.732142 -4.306576 0.257307 0.000000 0.000000 0.000000
14 H -6.988764 1.584779 1.727352 0.000000 0.000000 0.000000
15 H -6.916763 -0.505541 -0.860684 0.000000 0.000000 0.000000
16 H -7.728927 2.713950 -1.369879 0.000000 0.000000 0.000000
17 H 0.250256 4.842796 1.409489 0.000000 0.000000 0.000000
18 H 4.903866 5.229603 1.288797 0.000000 0.000000 0.000000
19 H 7.538140 1.442025 0.447126 0.000000 0.000000 0.000000
20 H 5.446527 -2.713815 -0.239639 0.000000 0.000000 0.000000
21 H -2.511576 -2.737812 0.780004 0.000000 0.000000 0.000000
atom: 10 xyz: 2(+) wall time: 27236.5 date: Sun Nov 19 18:56:01 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C9H8O4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.62638E-07
Largest S eigenvalue : 7.88084E-06
Time after variat. SCF: 27243.2
Time prior to 1st pass: 27243.3
Total DFT energy = -648.178775560558
One electron energy = -2430.582744317022
Coulomb energy = 1088.076937132762
Exchange-Corr. energy = -85.540115061787
Nuclear repulsion energy = 779.867146685489
Numeric. integr. density = 93.999994741007
Total iterative time = 179.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -6.547644 1.439545 -0.279313 0.000023 -0.000002 -0.000026
2 C -3.834767 2.064251 -0.739381 0.000005 -0.000021 0.000046
3 O -3.016884 3.531555 -2.234235 -0.000014 0.000004 0.000013
4 O -2.319921 0.650078 0.849181 0.000087 0.000150 -0.000068
5 C 0.297975 0.877867 0.664763 0.001069 -0.002642 -0.000391
6 C 1.420018 3.205704 1.060986 -0.000174 -0.000534 -0.000105
7 C 4.026394 3.407081 0.981807 0.000193 -0.000095 -0.000016
8 C 5.499968 1.287612 0.510594 -0.000297 0.000201 0.000027
9 C 4.353410 -1.025975 0.129427 -0.000406 -0.001227 -0.000098
10 C 1.732017 -1.275224 0.205147 -0.000366 0.006305 0.000930
11 C 0.722777 -3.905811 -0.206318 0.000000 0.000000 0.000000
12 O 2.056738 -5.604520 -0.891884 0.000000 0.000000 0.000000
13 O -1.732142 -4.306576 0.257307 0.000000 0.000000 0.000000
14 H -6.988764 1.584779 1.727352 0.000000 0.000000 0.000000
15 H -6.916763 -0.505541 -0.860684 0.000000 0.000000 0.000000
16 H -7.728927 2.713950 -1.369879 0.000000 0.000000 0.000000
17 H 0.250256 4.842796 1.409489 0.000000 0.000000 0.000000
18 H 4.903866 5.229603 1.288797 0.000000 0.000000 0.000000
19 H 7.538140 1.442025 0.447126 0.000000 0.000000 0.000000
20 H 5.446527 -2.713815 -0.239639 0.000000 0.000000 0.000000
21 H -2.511576 -2.737812 0.780004 0.000000 0.000000 0.000000
atom: 10 xyz: 2(-) wall time: 27564.6 date: Sun Nov 19 19:01:29 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C9H8O4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.62333E-07
Largest S eigenvalue : 7.69280E-06
Time after variat. SCF: 27571.1
Time prior to 1st pass: 27571.2
Total DFT energy = -648.178775506819
One electron energy = -2430.484743234882
Coulomb energy = 1088.036911340391
Exchange-Corr. energy = -85.539517796157
Nuclear repulsion energy = 779.808574183829
Numeric. integr. density = 93.999993904907
Total iterative time = 179.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -6.547644 1.439545 -0.279313 0.000023 0.000001 -0.000005
2 C -3.834767 2.064251 -0.739381 0.000026 -0.000001 -0.000034
3 O -3.016884 3.531555 -2.234235 0.000002 0.000000 0.000007
4 O -2.319921 0.650078 0.849181 -0.000115 -0.000123 0.000056
5 C 0.297975 0.877867 0.664763 -0.001027 0.002592 0.000293
6 C 1.420018 3.205704 1.060986 0.000178 0.000551 0.000127
7 C 4.026394 3.407081 0.981807 -0.000189 0.000100 0.000028
8 C 5.499968 1.287612 0.510594 0.000300 -0.000202 -0.000037
9 C 4.353410 -1.025975 0.129427 0.000446 0.001245 0.000097
10 C 1.732017 -1.295224 0.205147 0.000288 -0.006338 -0.000907
11 C 0.722777 -3.905811 -0.206318 0.000000 0.000000 0.000000
12 O 2.056738 -5.604520 -0.891884 0.000000 0.000000 0.000000
13 O -1.732142 -4.306576 0.257307 0.000000 0.000000 0.000000
14 H -6.988764 1.584779 1.727352 0.000000 0.000000 0.000000
15 H -6.916763 -0.505541 -0.860684 0.000000 0.000000 0.000000
16 H -7.728927 2.713950 -1.369879 0.000000 0.000000 0.000000
17 H 0.250256 4.842796 1.409489 0.000000 0.000000 0.000000
18 H 4.903866 5.229603 1.288797 0.000000 0.000000 0.000000
19 H 7.538140 1.442025 0.447126 0.000000 0.000000 0.000000
20 H 5.446527 -2.713815 -0.239639 0.000000 0.000000 0.000000
21 H -2.511576 -2.737812 0.780004 0.000000 0.000000 0.000000
atom: 10 xyz: 3(+) wall time: 27893.2 date: Sun Nov 19 19:06:58 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C9H8O4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.64453E-07
Largest S eigenvalue : 7.78895E-06
Time after variat. SCF: 27899.7
Time prior to 1st pass: 27899.8
Total DFT energy = -648.178801238620
One electron energy = -2430.532320182456
Coulomb energy = 1088.055355406809
Exchange-Corr. energy = -85.539832859528
Nuclear repulsion energy = 779.837996396554
Numeric. integr. density = 93.999995372596
Total iterative time = 180.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -6.547644 1.439545 -0.279313 0.000022 -0.000000 -0.000016
2 C -3.834767 2.064251 -0.739381 -0.000003 0.000021 -0.000023
3 O -3.016884 3.531555 -2.234235 -0.000013 -0.000014 0.000027
4 O -2.319921 0.650078 0.849181 0.000045 0.000009 0.000031
5 C 0.297975 0.877867 0.664763 0.000250 -0.000350 -0.000745
6 C 1.420018 3.205704 1.060986 -0.000071 -0.000139 0.000083
7 C 4.026394 3.407081 0.981807 0.000070 -0.000020 -0.000052
8 C 5.499968 1.287612 0.510594 -0.000053 0.000065 0.000084
9 C 4.353410 -1.025975 0.129427 0.000064 -0.000121 -0.000686
10 C 1.732017 -1.285224 0.215147 -0.000392 0.000901 0.001627
11 C 0.722777 -3.905811 -0.206318 0.000000 0.000000 0.000000
12 O 2.056738 -5.604520 -0.891884 0.000000 0.000000 0.000000
13 O -1.732142 -4.306576 0.257307 0.000000 0.000000 0.000000
14 H -6.988764 1.584779 1.727352 0.000000 0.000000 0.000000
15 H -6.916763 -0.505541 -0.860684 0.000000 0.000000 0.000000
16 H -7.728927 2.713950 -1.369879 0.000000 0.000000 0.000000
17 H 0.250256 4.842796 1.409489 0.000000 0.000000 0.000000
18 H 4.903866 5.229603 1.288797 0.000000 0.000000 0.000000
19 H 7.538140 1.442025 0.447126 0.000000 0.000000 0.000000
20 H 5.446527 -2.713815 -0.239639 0.000000 0.000000 0.000000
21 H -2.511576 -2.737812 0.780004 0.000000 0.000000 0.000000
atom: 10 xyz: 3(-) wall time: 28215.3 date: Sun Nov 19 19:12:20 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C9H8O4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.62873E-07
Largest S eigenvalue : 7.78696E-06
Time after variat. SCF: 28221.8
Time prior to 1st pass: 28221.9
Total DFT energy = -648.178801437454
One electron energy = -2430.533142336888
Coulomb energy = 1088.057603123287
Exchange-Corr. energy = -85.539744196790
Nuclear repulsion energy = 779.836481972937
Numeric. integr. density = 93.999993335121
Total iterative time = 176.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -6.547644 1.439545 -0.279313 0.000023 -0.000000 -0.000014
2 C -3.834767 2.064251 -0.739381 0.000032 -0.000042 0.000034
3 O -3.016884 3.531555 -2.234235 0.000002 0.000016 -0.000007
4 O -2.319921 0.650078 0.849181 -0.000074 0.000018 -0.000042
5 C 0.297975 0.877867 0.664763 -0.000263 0.000363 0.000668
6 C 1.420018 3.205704 1.060986 0.000079 0.000158 -0.000059
7 C 4.026394 3.407081 0.981807 -0.000067 0.000026 0.000063
8 C 5.499968 1.287612 0.510594 0.000056 -0.000068 -0.000094
9 C 4.353410 -1.025975 0.129427 -0.000019 0.000139 0.000684
10 C 1.732017 -1.285224 0.195147 0.000392 -0.000932 -0.001610
11 C 0.722777 -3.905811 -0.206318 0.000000 0.000000 0.000000
12 O 2.056738 -5.604520 -0.891884 0.000000 0.000000 0.000000
13 O -1.732142 -4.306576 0.257307 0.000000 0.000000 0.000000
14 H -6.988764 1.584779 1.727352 0.000000 0.000000 0.000000
15 H -6.916763 -0.505541 -0.860684 0.000000 0.000000 0.000000
16 H -7.728927 2.713950 -1.369879 0.000000 0.000000 0.000000
17 H 0.250256 4.842796 1.409489 0.000000 0.000000 0.000000
18 H 4.903866 5.229603 1.288797 0.000000 0.000000 0.000000
19 H 7.538140 1.442025 0.447126 0.000000 0.000000 0.000000
20 H 5.446527 -2.713815 -0.239639 0.000000 0.000000 0.000000
21 H -2.511576 -2.737812 0.780004 0.000000 0.000000 0.000000
atom: 11 xyz: 1(+) wall time: 28542.5 date: Sun Nov 19 19:17:47 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C9H8O4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.62514E-07
Largest S eigenvalue : 7.76035E-06
Time after variat. SCF: 28549.4
Time prior to 1st pass: 28549.5
Total DFT energy = -648.178772930005
One electron energy = -2430.529956706576
Coulomb energy = 1088.057376091848
Exchange-Corr. energy = -85.540343108325
Nuclear repulsion energy = 779.834150793047
Numeric. integr. density = 93.999995088425
Total iterative time = 299.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -6.547644 1.439545 -0.279313 0.000022 0.000002 -0.000011
2 C -3.834767 2.064251 -0.739381 0.000002 0.000033 -0.000044
3 O -3.016884 3.531555 -2.234235 -0.000022 -0.000026 0.000042
4 O -2.319921 0.650078 0.849181 -0.000102 -0.000136 0.000002
5 C 0.297975 0.877867 0.664763 0.000324 0.000152 -0.000035
6 C 1.420018 3.205704 1.060986 -0.000009 0.000075 0.000034
7 C 4.026394 3.407081 0.981807 -0.000026 0.000030 0.000011
8 C 5.499968 1.287612 0.510594 -0.000078 -0.000003 0.000001
9 C 4.353410 -1.025975 0.129427 -0.000095 -0.000320 -0.000049
10 C 1.732017 -1.285224 0.205147 -0.001159 -0.000356 -0.000039
11 C 0.732777 -3.905811 -0.206318 0.007298 -0.002000 -0.001536
12 O 2.056738 -5.604520 -0.891884 0.000000 0.000000 0.000000
13 O -1.732142 -4.306576 0.257307 0.000000 0.000000 0.000000
14 H -6.988764 1.584779 1.727352 0.000000 0.000000 0.000000
15 H -6.916763 -0.505541 -0.860684 0.000000 0.000000 0.000000
16 H -7.728927 2.713950 -1.369879 0.000000 0.000000 0.000000
17 H 0.250256 4.842796 1.409489 0.000000 0.000000 0.000000
18 H 4.903866 5.229603 1.288797 0.000000 0.000000 0.000000
19 H 7.538140 1.442025 0.447126 0.000000 0.000000 0.000000
20 H 5.446527 -2.713815 -0.239639 0.000000 0.000000 0.000000
21 H -2.511576 -2.737812 0.780004 0.000000 0.000000 0.000000
atom: 11 xyz: 1(-) wall time: 28986.4 date: Sun Nov 19 19:25:11 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C9H8O4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.62410E-07
Largest S eigenvalue : 7.81262E-06
Time after variat. SCF: 28993.0
Time prior to 1st pass: 28993.1
Total DFT energy = -648.178772800619
One electron energy = -2430.537634669309
Coulomb energy = 1088.056543554555
Exchange-Corr. energy = -85.539295296866
Nuclear repulsion energy = 779.841613611001
Numeric. integr. density = 93.999993525161
Total iterative time = 298.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -6.547644 1.439545 -0.279313 0.000023 -0.000003 -0.000020
2 C -3.834767 2.064251 -0.739381 0.000029 -0.000056 0.000058
3 O -3.016884 3.531555 -2.234235 0.000011 0.000030 -0.000021
4 O -2.319921 0.650078 0.849181 0.000074 0.000165 -0.000015
5 C 0.297975 0.877867 0.664763 -0.000335 -0.000142 -0.000047
6 C 1.420018 3.205704 1.060986 0.000017 -0.000062 -0.000012
7 C 4.026394 3.407081 0.981807 0.000028 -0.000023 0.000000
8 C 5.499968 1.287612 0.510594 0.000082 0.000001 -0.000011
9 C 4.353410 -1.025975 0.129427 0.000129 0.000336 0.000047
10 C 1.732017 -1.285224 0.205147 0.001159 0.000328 0.000058
11 C 0.712777 -3.905811 -0.206318 -0.007368 0.001906 0.001535
12 O 2.056738 -5.604520 -0.891884 0.000000 0.000000 0.000000
13 O -1.732142 -4.306576 0.257307 0.000000 0.000000 0.000000
14 H -6.988764 1.584779 1.727352 0.000000 0.000000 0.000000
15 H -6.916763 -0.505541 -0.860684 0.000000 0.000000 0.000000
16 H -7.728927 2.713950 -1.369879 0.000000 0.000000 0.000000
17 H 0.250256 4.842796 1.409489 0.000000 0.000000 0.000000
18 H 4.903866 5.229603 1.288797 0.000000 0.000000 0.000000
19 H 7.538140 1.442025 0.447126 0.000000 0.000000 0.000000
20 H 5.446527 -2.713815 -0.239639 0.000000 0.000000 0.000000
21 H -2.511576 -2.737812 0.780004 0.000000 0.000000 0.000000
atom: 11 xyz: 2(+) wall time: 29432.4 date: Sun Nov 19 19:32:37 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C9H8O4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.62585E-07
Largest S eigenvalue : 7.73255E-06
Time after variat. SCF: 29438.9
Time prior to 1st pass: 29439.0
Total DFT energy = -648.178770150383
One electron energy = -2430.594490491199
Coulomb energy = 1088.083506159652
Exchange-Corr. energy = -85.537806563151
Nuclear repulsion energy = 779.870020744315
Numeric. integr. density = 93.999993461564
Total iterative time = 297.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -6.547644 1.439545 -0.279313 0.000015 0.000001 -0.000018
2 C -3.834767 2.064251 -0.739381 0.000073 -0.000059 0.000054
3 O -3.016884 3.531555 -2.234235 -0.000019 0.000019 -0.000007
4 O -2.319921 0.650078 0.849181 -0.000156 0.000008 -0.000015
5 C 0.297975 0.877867 0.664763 0.000097 -0.000243 -0.000104
6 C 1.420018 3.205704 1.060986 0.000034 0.000015 0.000005
7 C 4.026394 3.407081 0.981807 0.000019 0.000000 0.000009
8 C 5.499968 1.287612 0.510594 0.000038 0.000068 -0.000006
9 C 4.353410 -1.025975 0.129427 -0.000256 -0.000053 0.000006
10 C 1.732017 -1.285224 0.205147 -0.000295 -0.001560 -0.000106
11 C 0.722777 -3.895811 -0.206318 -0.001874 0.007820 0.001725
12 O 2.056738 -5.604520 -0.891884 0.000000 0.000000 0.000000
13 O -1.732142 -4.306576 0.257307 0.000000 0.000000 0.000000
14 H -6.988764 1.584779 1.727352 0.000000 0.000000 0.000000
15 H -6.916763 -0.505541 -0.860684 0.000000 0.000000 0.000000
16 H -7.728927 2.713950 -1.369879 0.000000 0.000000 0.000000
17 H 0.250256 4.842796 1.409489 0.000000 0.000000 0.000000
18 H 4.903866 5.229603 1.288797 0.000000 0.000000 0.000000
19 H 7.538140 1.442025 0.447126 0.000000 0.000000 0.000000
20 H 5.446527 -2.713815 -0.239639 0.000000 0.000000 0.000000
21 H -2.511576 -2.737812 0.780004 0.000000 0.000000 0.000000
atom: 11 xyz: 2(-) wall time: 29888.6 date: Sun Nov 19 19:40:13 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C9H8O4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.62343E-07
Largest S eigenvalue : 7.84046E-06
Time after variat. SCF: 29895.1
Time prior to 1st pass: 29895.2
Total DFT energy = -648.178770472365
One electron energy = -2430.473118823555
Coulomb energy = 1088.030521155873
Exchange-Corr. energy = -85.541822162128
Nuclear repulsion energy = 779.805649357445
Numeric. integr. density = 93.999995157728
Total iterative time = 299.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -6.547644 1.439545 -0.279313 0.000032 -0.000002 -0.000013
2 C -3.834767 2.064251 -0.739381 -0.000042 0.000037 -0.000041
3 O -3.016884 3.531555 -2.234235 0.000007 -0.000015 0.000027
4 O -2.319921 0.650078 0.849181 0.000127 0.000020 0.000003
5 C 0.297975 0.877867 0.664763 -0.000110 0.000250 0.000021
6 C 1.420018 3.205704 1.060986 -0.000026 -0.000002 0.000017
7 C 4.026394 3.407081 0.981807 -0.000016 0.000005 0.000002
8 C 5.499968 1.287612 0.510594 -0.000033 -0.000069 -0.000003
9 C 4.353410 -1.025975 0.129427 0.000289 0.000069 -0.000007
10 C 1.732017 -1.285224 0.205147 0.000276 0.001480 0.000114
11 C 0.722777 -3.915811 -0.206318 0.002038 -0.007870 -0.001774
12 O 2.056738 -5.604520 -0.891884 0.000000 0.000000 0.000000
13 O -1.732142 -4.306576 0.257307 0.000000 0.000000 0.000000
14 H -6.988764 1.584779 1.727352 0.000000 0.000000 0.000000
15 H -6.916763 -0.505541 -0.860684 0.000000 0.000000 0.000000
16 H -7.728927 2.713950 -1.369879 0.000000 0.000000 0.000000
17 H 0.250256 4.842796 1.409489 0.000000 0.000000 0.000000
18 H 4.903866 5.229603 1.288797 0.000000 0.000000 0.000000
19 H 7.538140 1.442025 0.447126 0.000000 0.000000 0.000000
20 H 5.446527 -2.713815 -0.239639 0.000000 0.000000 0.000000
21 H -2.511576 -2.737812 0.780004 0.000000 0.000000 0.000000
atom: 11 xyz: 3(+) wall time: 30340.5 date: Sun Nov 19 19:47:45 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C9H8O4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.62736E-07
Largest S eigenvalue : 7.77793E-06
Time after variat. SCF: 30347.0
Time prior to 1st pass: 30347.1
Total DFT energy = -648.178794242630
One electron energy = -2430.533394107963
Coulomb energy = 1088.056103698086
Exchange-Corr. energy = -85.539720337714
Nuclear repulsion energy = 779.838216504961
Numeric. integr. density = 93.999994346801
Total iterative time = 178.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -6.547644 1.439545 -0.279313 0.000020 -0.000001 -0.000020
2 C -3.834767 2.064251 -0.739381 0.000030 -0.000039 0.000048
3 O -3.016884 3.531555 -2.234235 -0.000005 0.000006 -0.000003
4 O -2.319921 0.650078 0.849181 -0.000025 0.000059 -0.000072
5 C 0.297975 0.877867 0.664763 0.000011 -0.000063 -0.000055
6 C 1.420018 3.205704 1.060986 0.000006 -0.000026 0.000076
7 C 4.026394 3.407081 0.981807 -0.000001 0.000003 -0.000008
8 C 5.499968 1.287612 0.510594 0.000016 -0.000007 0.000071
9 C 4.353410 -1.025975 0.129427 -0.000060 0.000006 0.000026
10 C 1.732017 -1.285224 0.205147 -0.000054 -0.000080 -0.000794
11 C 0.722777 -3.905811 -0.196318 -0.001578 0.001785 0.002887
12 O 2.056738 -5.604520 -0.891884 0.000000 0.000000 0.000000
13 O -1.732142 -4.306576 0.257307 0.000000 0.000000 0.000000
14 H -6.988764 1.584779 1.727352 0.000000 0.000000 0.000000
15 H -6.916763 -0.505541 -0.860684 0.000000 0.000000 0.000000
16 H -7.728927 2.713950 -1.369879 0.000000 0.000000 0.000000
17 H 0.250256 4.842796 1.409489 0.000000 0.000000 0.000000
18 H 4.903866 5.229603 1.288797 0.000000 0.000000 0.000000
19 H 7.538140 1.442025 0.447126 0.000000 0.000000 0.000000
20 H 5.446527 -2.713815 -0.239639 0.000000 0.000000 0.000000
21 H -2.511576 -2.737812 0.780004 0.000000 0.000000 0.000000
atom: 11 xyz: 3(-) wall time: 30663.4 date: Sun Nov 19 19:53:08 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C9H8O4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.62237E-07
Largest S eigenvalue : 7.79629E-06
Time after variat. SCF: 30669.9
Time prior to 1st pass: 30670.0
Total DFT energy = -648.178794435035
One electron energy = -2430.532014572899
Coulomb energy = 1088.056903785876
Exchange-Corr. energy = -85.539886927620
Nuclear repulsion energy = 779.836203279608
Numeric. integr. density = 93.999994337908
Total iterative time = 181.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -6.547644 1.439545 -0.279313 0.000025 0.000000 -0.000010
2 C -3.834767 2.064251 -0.739381 0.000001 0.000018 -0.000036
3 O -3.016884 3.531555 -2.234235 -0.000006 -0.000003 0.000023
4 O -2.319921 0.650078 0.849181 -0.000003 -0.000031 0.000060
5 C 0.297975 0.877867 0.664763 -0.000021 0.000073 -0.000026
6 C 1.420018 3.205704 1.060986 0.000001 0.000039 -0.000055
7 C 4.026394 3.407081 0.981807 0.000002 0.000003 0.000019
8 C 5.499968 1.287612 0.510594 -0.000012 0.000004 -0.000081
9 C 4.353410 -1.025975 0.129427 0.000096 0.000013 -0.000027
10 C 1.732017 -1.285224 0.205147 0.000056 0.000057 0.000815
11 C 0.722777 -3.905811 -0.216318 0.001615 -0.001802 -0.002882
12 O 2.056738 -5.604520 -0.891884 0.000000 0.000000 0.000000
13 O -1.732142 -4.306576 0.257307 0.000000 0.000000 0.000000
14 H -6.988764 1.584779 1.727352 0.000000 0.000000 0.000000
15 H -6.916763 -0.505541 -0.860684 0.000000 0.000000 0.000000
16 H -7.728927 2.713950 -1.369879 0.000000 0.000000 0.000000
17 H 0.250256 4.842796 1.409489 0.000000 0.000000 0.000000
18 H 4.903866 5.229603 1.288797 0.000000 0.000000 0.000000
19 H 7.538140 1.442025 0.447126 0.000000 0.000000 0.000000
20 H 5.446527 -2.713815 -0.239639 0.000000 0.000000 0.000000
21 H -2.511576 -2.737812 0.780004 0.000000 0.000000 0.000000
atom: 12 xyz: 1(+) wall time: 30996.6 date: Sun Nov 19 19:58:41 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C9H8O4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.62271E-07
Largest S eigenvalue : 7.77172E-06
Time after variat. SCF: 31003.1
Time prior to 1st pass: 31003.2
Total DFT energy = -648.178789125307
One electron energy = -2430.344292174373
Coulomb energy = 1087.960642033938
Exchange-Corr. energy = -85.537235830157
Nuclear repulsion energy = 779.742096845285
Numeric. integr. density = 93.999994067559
Total iterative time = 178.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -6.547644 1.439545 -0.279313 0.000022 -0.000003 -0.000018
2 C -3.834767 2.064251 -0.739381 0.000039 -0.000039 0.000046
3 O -3.016884 3.531555 -2.234235 -0.000005 0.000009 -0.000001
4 O -2.319921 0.650078 0.849181 0.000009 0.000076 -0.000035
5 C 0.297975 0.877867 0.664763 -0.000018 -0.000005 -0.000039
6 C 1.420018 3.205704 1.060986 0.000009 -0.000023 0.000005
7 C 4.026394 3.407081 0.981807 -0.000013 -0.000010 0.000005
8 C 5.499968 1.287612 0.510594 0.000023 0.000021 -0.000003
9 C 4.353410 -1.025975 0.129427 -0.000081 -0.000019 -0.000003
10 C 1.732017 -1.285224 0.205147 0.000104 0.000086 0.000052
11 C 0.722777 -3.905811 -0.206318 -0.003187 0.002756 0.001146
12 O 2.066738 -5.604520 -0.891884 0.003829 -0.003299 -0.001513
13 O -1.732142 -4.306576 0.257307 0.000000 0.000000 0.000000
14 H -6.988764 1.584779 1.727352 0.000000 0.000000 0.000000
15 H -6.916763 -0.505541 -0.860684 0.000000 0.000000 0.000000
16 H -7.728927 2.713950 -1.369879 0.000000 0.000000 0.000000
17 H 0.250256 4.842796 1.409489 0.000000 0.000000 0.000000
18 H 4.903866 5.229603 1.288797 0.000000 0.000000 0.000000
19 H 7.538140 1.442025 0.447126 0.000000 0.000000 0.000000
20 H 5.446527 -2.713815 -0.239639 0.000000 0.000000 0.000000
21 H -2.511576 -2.737812 0.780004 0.000000 0.000000 0.000000
atom: 12 xyz: 1(-) wall time: 31325.1 date: Sun Nov 19 20:04:10 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C9H8O4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.62652E-07
Largest S eigenvalue : 7.80105E-06
Time after variat. SCF: 31331.6
Time prior to 1st pass: 31331.7
Total DFT energy = -648.178788720559
One electron energy = -2430.722727950486
Coulomb energy = 1088.153077517550
Exchange-Corr. energy = -85.542390995052
Nuclear repulsion energy = 779.933252707430
Numeric. integr. density = 93.999994592269
Total iterative time = 182.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -6.547644 1.439545 -0.279313 0.000023 0.000002 -0.000012
2 C -3.834767 2.064251 -0.739381 -0.000009 0.000018 -0.000034
3 O -3.016884 3.531555 -2.234235 -0.000006 -0.000006 0.000021
4 O -2.319921 0.650078 0.849181 -0.000038 -0.000049 0.000023
5 C 0.297975 0.877867 0.664763 0.000008 0.000015 -0.000043
6 C 1.420018 3.205704 1.060986 -0.000002 0.000037 0.000017
7 C 4.026394 3.407081 0.981807 0.000017 0.000017 0.000007
8 C 5.499968 1.287612 0.510594 -0.000020 -0.000023 -0.000007
9 C 4.353410 -1.025975 0.129427 0.000116 0.000036 0.000002
10 C 1.732017 -1.285224 0.205147 -0.000106 -0.000110 -0.000032
11 C 0.722777 -3.905811 -0.206318 0.003249 -0.002843 -0.001179
12 O 2.046738 -5.604520 -0.891884 -0.003862 0.003386 0.001545
13 O -1.732142 -4.306576 0.257307 0.000000 0.000000 0.000000
14 H -6.988764 1.584779 1.727352 0.000000 0.000000 0.000000
15 H -6.916763 -0.505541 -0.860684 0.000000 0.000000 0.000000
16 H -7.728927 2.713950 -1.369879 0.000000 0.000000 0.000000
17 H 0.250256 4.842796 1.409489 0.000000 0.000000 0.000000
18 H 4.903866 5.229603 1.288797 0.000000 0.000000 0.000000
19 H 7.538140 1.442025 0.447126 0.000000 0.000000 0.000000
20 H 5.446527 -2.713815 -0.239639 0.000000 0.000000 0.000000
21 H -2.511576 -2.737812 0.780004 0.000000 0.000000 0.000000
atom: 12 xyz: 2(+) wall time: 31655.7 date: Sun Nov 19 20:09:41 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C9H8O4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.62447E-07
Largest S eigenvalue : 7.79386E-06
Time after variat. SCF: 31662.3
Time prior to 1st pass: 31662.4
Total DFT energy = -648.178779837601
One electron energy = -2430.882832866918
Coulomb energy = 1088.234927587613
Exchange-Corr. energy = -85.542937520606
Nuclear repulsion energy = 780.012062962311
Numeric. integr. density = 93.999994183852
Total iterative time = 178.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -6.547644 1.439545 -0.279313 0.000027 0.000001 -0.000011
2 C -3.834767 2.064251 -0.739381 -0.000030 0.000024 -0.000043
3 O -3.016884 3.531555 -2.234235 0.000004 -0.000004 0.000022
4 O -2.319921 0.650078 0.849181 0.000025 -0.000010 0.000029
5 C 0.297975 0.877867 0.664763 -0.000167 0.000008 -0.000041
6 C 1.420018 3.205704 1.060986 0.000015 0.000000 0.000012
7 C 4.026394 3.407081 0.981807 0.000020 -0.000005 0.000002
8 C 5.499968 1.287612 0.510594 0.000010 -0.000004 -0.000001
9 C 4.353410 -1.025975 0.129427 0.000119 -0.000017 -0.000022
10 C 1.732017 -1.285224 0.205147 0.000269 -0.000580 -0.000221
11 C 0.722777 -3.905811 -0.206318 0.002941 -0.004966 -0.001602
12 O 2.056738 -5.594520 -0.891884 -0.003376 0.005401 0.001919
13 O -1.732142 -4.306576 0.257307 0.000000 0.000000 0.000000
14 H -6.988764 1.584779 1.727352 0.000000 0.000000 0.000000
15 H -6.916763 -0.505541 -0.860684 0.000000 0.000000 0.000000
16 H -7.728927 2.713950 -1.369879 0.000000 0.000000 0.000000
17 H 0.250256 4.842796 1.409489 0.000000 0.000000 0.000000
18 H 4.903866 5.229603 1.288797 0.000000 0.000000 0.000000
19 H 7.538140 1.442025 0.447126 0.000000 0.000000 0.000000
20 H 5.446527 -2.713815 -0.239639 0.000000 0.000000 0.000000
21 H -2.511576 -2.737812 0.780004 0.000000 0.000000 0.000000
atom: 12 xyz: 2(-) wall time: 31986.7 date: Sun Nov 19 20:15:12 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C9H8O4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.62477E-07
Largest S eigenvalue : 7.77894E-06
Time after variat. SCF: 31993.4
Time prior to 1st pass: 31993.5
Total DFT energy = -648.178780604856
One electron energy = -2430.184806100023
Coulomb energy = 1087.879059978298
Exchange-Corr. energy = -85.536705327942
Nuclear repulsion energy = 779.663670844812
Numeric. integr. density = 93.999994466971
Total iterative time = 179.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -6.547644 1.439545 -0.279313 0.000018 -0.000002 -0.000019
2 C -3.834767 2.064251 -0.739381 0.000060 -0.000046 0.000055
3 O -3.016884 3.531555 -2.234235 -0.000015 0.000008 -0.000002
4 O -2.319921 0.650078 0.849181 -0.000053 0.000037 -0.000041
5 C 0.297975 0.877867 0.664763 0.000156 0.000002 -0.000041
6 C 1.420018 3.205704 1.060986 -0.000008 0.000013 0.000010
7 C 4.026394 3.407081 0.981807 -0.000018 0.000011 0.000009
8 C 5.499968 1.287612 0.510594 -0.000006 0.000002 -0.000009
9 C 4.353410 -1.025975 0.129427 -0.000082 0.000036 0.000021
10 C 1.732017 -1.285224 0.205147 -0.000265 0.000548 0.000236
11 C 0.722777 -3.905811 -0.206318 -0.002801 0.004850 0.001541
12 O 2.056738 -5.614520 -0.891884 0.003271 -0.005290 -0.001863
13 O -1.732142 -4.306576 0.257307 0.000000 0.000000 0.000000
14 H -6.988764 1.584779 1.727352 0.000000 0.000000 0.000000
15 H -6.916763 -0.505541 -0.860684 0.000000 0.000000 0.000000
16 H -7.728927 2.713950 -1.369879 0.000000 0.000000 0.000000
17 H 0.250256 4.842796 1.409489 0.000000 0.000000 0.000000
18 H 4.903866 5.229603 1.288797 0.000000 0.000000 0.000000
19 H 7.538140 1.442025 0.447126 0.000000 0.000000 0.000000
20 H 5.446527 -2.713815 -0.239639 0.000000 0.000000 0.000000
21 H -2.511576 -2.737812 0.780004 0.000000 0.000000 0.000000
atom: 12 xyz: 3(+) wall time: 32314.6 date: Sun Nov 19 20:20:39 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C9H8O4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.62372E-07
Largest S eigenvalue : 7.77724E-06
Time after variat. SCF: 32321.2
Time prior to 1st pass: 32321.3
Total DFT energy = -648.178803270393
One electron energy = -2430.646909927701
Coulomb energy = 1088.114203730356
Exchange-Corr. energy = -85.541010380384
Nuclear repulsion energy = 779.894913307336
Numeric. integr. density = 93.999994084607
Total iterative time = 179.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -6.547644 1.439545 -0.279313 0.000024 0.000001 -0.000012
2 C -3.834767 2.064251 -0.739381 -0.000002 0.000008 -0.000022
3 O -3.016884 3.531555 -2.234235 -0.000004 -0.000001 0.000017
4 O -2.319921 0.650078 0.849181 -0.000010 -0.000011 0.000019
5 C 0.297975 0.877867 0.664763 -0.000049 0.000002 -0.000016
6 C 1.420018 3.205704 1.060986 0.000009 0.000016 -0.000004
7 C 4.026394 3.407081 0.981807 0.000009 0.000004 0.000006
8 C 5.499968 1.287612 0.510594 0.000005 -0.000004 -0.000012
9 C 4.353410 -1.025975 0.129427 0.000061 0.000004 0.000000
10 C 1.732017 -1.285224 0.205147 0.000087 -0.000223 0.000155
11 C 0.722777 -3.905811 -0.206318 0.001227 -0.001590 -0.001417
12 O 2.056738 -5.604520 -0.881884 -0.001536 0.001918 0.001121
13 O -1.732142 -4.306576 0.257307 0.000000 0.000000 0.000000
14 H -6.988764 1.584779 1.727352 0.000000 0.000000 0.000000
15 H -6.916763 -0.505541 -0.860684 0.000000 0.000000 0.000000
16 H -7.728927 2.713950 -1.369879 0.000000 0.000000 0.000000
17 H 0.250256 4.842796 1.409489 0.000000 0.000000 0.000000
18 H 4.903866 5.229603 1.288797 0.000000 0.000000 0.000000
19 H 7.538140 1.442025 0.447126 0.000000 0.000000 0.000000
20 H 5.446527 -2.713815 -0.239639 0.000000 0.000000 0.000000
21 H -2.511576 -2.737812 0.780004 0.000000 0.000000 0.000000
atom: 12 xyz: 3(-) wall time: 32655.5 date: Sun Nov 19 20:26:20 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C9H8O4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.62555E-07
Largest S eigenvalue : 7.79581E-06
Time after variat. SCF: 32662.1
Time prior to 1st pass: 32662.2
Total DFT energy = -648.178803363622
One electron energy = -2430.419075769610
Coulomb energy = 1087.999009022718
Exchange-Corr. energy = -85.538594226604
Nuclear repulsion energy = 779.779857609873
Numeric. integr. density = 93.999994596053
Total iterative time = 177.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -6.547644 1.439545 -0.279313 0.000021 -0.000001 -0.000018
2 C -3.834767 2.064251 -0.739381 0.000032 -0.000029 0.000034
3 O -3.016884 3.531555 -2.234235 -0.000008 0.000004 0.000003
4 O -2.319921 0.650078 0.849181 -0.000019 0.000038 -0.000031
5 C 0.297975 0.877867 0.664763 0.000039 0.000009 -0.000066
6 C 1.420018 3.205704 1.060986 -0.000002 -0.000003 0.000025
7 C 4.026394 3.407081 0.981807 -0.000006 0.000002 0.000005
8 C 5.499968 1.287612 0.510594 -0.000001 0.000002 0.000002
9 C 4.353410 -1.025975 0.129427 -0.000025 0.000014 -0.000001
10 C 1.732017 -1.285224 0.205147 -0.000087 0.000199 -0.000134
11 C 0.722777 -3.905811 -0.206318 -0.001192 0.001575 0.001429
12 O 2.056738 -5.604520 -0.901884 0.001541 -0.001914 -0.001146
13 O -1.732142 -4.306576 0.257307 0.000000 0.000000 0.000000
14 H -6.988764 1.584779 1.727352 0.000000 0.000000 0.000000
15 H -6.916763 -0.505541 -0.860684 0.000000 0.000000 0.000000
16 H -7.728927 2.713950 -1.369879 0.000000 0.000000 0.000000
17 H 0.250256 4.842796 1.409489 0.000000 0.000000 0.000000
18 H 4.903866 5.229603 1.288797 0.000000 0.000000 0.000000
19 H 7.538140 1.442025 0.447126 0.000000 0.000000 0.000000
20 H 5.446527 -2.713815 -0.239639 0.000000 0.000000 0.000000
21 H -2.511576 -2.737812 0.780004 0.000000 0.000000 0.000000
atom: 13 xyz: 1(+) wall time: 32989.6 date: Sun Nov 19 20:31:54 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C9H8O4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.62468E-07
Largest S eigenvalue : 7.78869E-06
Time after variat. SCF: 32996.1
Time prior to 1st pass: 32996.2
Total DFT energy = -648.178783843338
One electron energy = -2430.778650559078
Coulomb energy = 1088.179325517280
Exchange-Corr. energy = -85.541951747627
Nuclear repulsion energy = 779.962492946087
Numeric. integr. density = 93.999994200524
Total iterative time = 177.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -6.547644 1.439545 -0.279313 0.000022 -0.000005 -0.000020
2 C -3.834767 2.064251 -0.739381 0.000021 -0.000042 0.000046
3 O -3.016884 3.531555 -2.234235 0.000007 0.000015 -0.000007
4 O -2.319921 0.650078 0.849181 0.000097 0.000121 -0.000021
5 C 0.297975 0.877867 0.664763 -0.000164 0.000031 -0.000028
6 C 1.420018 3.205704 1.060986 0.000019 -0.000006 0.000001
7 C 4.026394 3.407081 0.981807 -0.000013 0.000004 0.000007
8 C 5.499968 1.287612 0.510594 0.000001 -0.000000 -0.000011
9 C 4.353410 -1.025975 0.129427 0.000031 -0.000037 -0.000006
10 C 1.732017 -1.285224 0.205147 -0.000299 -0.000183 0.000073
11 C 0.722777 -3.905811 -0.206318 -0.002911 -0.000759 0.000351
12 O 2.056738 -5.604520 -0.891884 -0.000758 0.000350 0.000289
13 O -1.722142 -4.306576 0.257307 0.005069 -0.001084 -0.001315
14 H -6.988764 1.584779 1.727352 0.000000 0.000000 0.000000
15 H -6.916763 -0.505541 -0.860684 0.000000 0.000000 0.000000
16 H -7.728927 2.713950 -1.369879 0.000000 0.000000 0.000000
17 H 0.250256 4.842796 1.409489 0.000000 0.000000 0.000000
18 H 4.903866 5.229603 1.288797 0.000000 0.000000 0.000000
19 H 7.538140 1.442025 0.447126 0.000000 0.000000 0.000000
20 H 5.446527 -2.713815 -0.239639 0.000000 0.000000 0.000000
21 H -2.511576 -2.737812 0.780004 0.000000 0.000000 0.000000
atom: 13 xyz: 1(-) wall time: 33318.6 date: Sun Nov 19 20:37:23 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C9H8O4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.62457E-07
Largest S eigenvalue : 7.78414E-06
Time after variat. SCF: 33325.3
Time prior to 1st pass: 33325.4
Total DFT energy = -648.178784386231
One electron energy = -2430.289328164880
Coulomb energy = 1087.934841224271
Exchange-Corr. energy = -85.537679386936
Nuclear repulsion energy = 779.713381941314
Numeric. integr. density = 93.999994452809
Total iterative time = 177.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -6.547644 1.439545 -0.279313 0.000024 0.000004 -0.000010
2 C -3.834767 2.064251 -0.739381 0.000009 0.000022 -0.000034
3 O -3.016884 3.531555 -2.234235 -0.000018 -0.000013 0.000028
4 O -2.319921 0.650078 0.849181 -0.000126 -0.000093 0.000010
5 C 0.297975 0.877867 0.664763 0.000154 -0.000022 -0.000053
6 C 1.420018 3.205704 1.060986 -0.000012 0.000020 0.000021
7 C 4.026394 3.407081 0.981807 0.000015 0.000002 0.000005
8 C 5.499968 1.287612 0.510594 0.000004 -0.000002 0.000001
9 C 4.353410 -1.025975 0.129427 0.000005 0.000056 0.000006
10 C 1.732017 -1.285224 0.205147 0.000298 0.000157 -0.000053
11 C 0.722777 -3.905811 -0.206318 0.002818 0.000728 -0.000326
12 O 2.056738 -5.604520 -0.891884 0.000755 -0.000346 -0.000291
13 O -1.742142 -4.306576 0.257307 -0.004951 0.001124 0.001281
14 H -6.988764 1.584779 1.727352 0.000000 0.000000 0.000000
15 H -6.916763 -0.505541 -0.860684 0.000000 0.000000 0.000000
16 H -7.728927 2.713950 -1.369879 0.000000 0.000000 0.000000
17 H 0.250256 4.842796 1.409489 0.000000 0.000000 0.000000
18 H 4.903866 5.229603 1.288797 0.000000 0.000000 0.000000
19 H 7.538140 1.442025 0.447126 0.000000 0.000000 0.000000
20 H 5.446527 -2.713815 -0.239639 0.000000 0.000000 0.000000
21 H -2.511576 -2.737812 0.780004 0.000000 0.000000 0.000000
atom: 13 xyz: 2(+) wall time: 33648.3 date: Sun Nov 19 20:42:53 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C9H8O4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.62474E-07
Largest S eigenvalue : 7.79124E-06
Time after variat. SCF: 33654.8
Time prior to 1st pass: 33654.9
Total DFT energy = -648.178781305920
One electron energy = -2430.776322065523
Coulomb energy = 1088.177722905472
Exchange-Corr. energy = -85.541661173897
Nuclear repulsion energy = 779.961479028029
Numeric. integr. density = 93.999995143056
Total iterative time = 180.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -6.547644 1.439545 -0.279313 0.000030 -0.000001 -0.000014
2 C -3.834767 2.064251 -0.739381 -0.000062 0.000033 -0.000080
3 O -3.016884 3.531555 -2.234235 0.000001 -0.000024 0.000048
4 O -2.319921 0.650078 0.849181 0.000042 -0.000201 0.000020
5 C 0.297975 0.877867 0.664763 0.000020 0.000042 -0.000033
6 C 1.420018 3.205704 1.060986 0.000007 0.000017 0.000013
7 C 4.026394 3.407081 0.981807 -0.000002 -0.000000 0.000005
8 C 5.499968 1.287612 0.510594 -0.000023 0.000018 -0.000001
9 C 4.353410 -1.025975 0.129427 0.000056 -0.000039 -0.000014
10 C 1.732017 -1.285224 0.205147 -0.000361 -0.000031 0.000040
11 C 0.722777 -3.905811 -0.206318 -0.000430 -0.001329 -0.000082
12 O 2.056738 -5.604520 -0.891884 0.000626 0.000127 -0.000146
13 O -1.732142 -4.296576 0.257307 -0.001146 0.005245 0.001338
14 H -6.988764 1.584779 1.727352 0.000000 0.000000 0.000000
15 H -6.916763 -0.505541 -0.860684 0.000000 0.000000 0.000000
16 H -7.728927 2.713950 -1.369879 0.000000 0.000000 0.000000
17 H 0.250256 4.842796 1.409489 0.000000 0.000000 0.000000
18 H 4.903866 5.229603 1.288797 0.000000 0.000000 0.000000
19 H 7.538140 1.442025 0.447126 0.000000 0.000000 0.000000
20 H 5.446527 -2.713815 -0.239639 0.000000 0.000000 0.000000
21 H -2.511576 -2.737812 0.780004 0.000000 0.000000 0.000000
atom: 13 xyz: 2(-) wall time: 33988.9 date: Sun Nov 19 20:48:34 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C9H8O4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.62450E-07
Largest S eigenvalue : 7.78157E-06
Time after variat. SCF: 33995.6
Time prior to 1st pass: 33995.7
Total DFT energy = -648.178781616887
One electron energy = -2430.290668671737
Coulomb energy = 1087.935984766879
Exchange-Corr. energy = -85.537948784248
Nuclear repulsion energy = 779.713851072219
Numeric. integr. density = 93.999993412792
Total iterative time = 179.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -6.547644 1.439545 -0.279313 0.000017 -0.000000 -0.000017
2 C -3.834767 2.064251 -0.739381 0.000092 -0.000054 0.000093
3 O -3.016884 3.531555 -2.234235 -0.000012 0.000028 -0.000028
4 O -2.319921 0.650078 0.849181 -0.000071 0.000227 -0.000032
5 C 0.297975 0.877867 0.664763 -0.000031 -0.000033 -0.000048
6 C 1.420018 3.205704 1.060986 -0.000001 -0.000003 0.000008
7 C 4.026394 3.407081 0.981807 0.000005 0.000007 0.000006
8 C 5.499968 1.287612 0.510594 0.000027 -0.000021 -0.000009
9 C 4.353410 -1.025975 0.129427 -0.000020 0.000057 0.000013
10 C 1.732017 -1.285224 0.205147 0.000358 0.000008 -0.000021
11 C 0.722777 -3.905811 -0.206318 0.000467 0.001319 0.000076
12 O 2.056738 -5.604520 -0.891884 -0.000618 -0.000127 0.000141
13 O -1.732142 -4.316576 0.257307 0.001045 -0.005136 -0.001296
14 H -6.988764 1.584779 1.727352 0.000000 0.000000 0.000000
15 H -6.916763 -0.505541 -0.860684 0.000000 0.000000 0.000000
16 H -7.728927 2.713950 -1.369879 0.000000 0.000000 0.000000
17 H 0.250256 4.842796 1.409489 0.000000 0.000000 0.000000
18 H 4.903866 5.229603 1.288797 0.000000 0.000000 0.000000
19 H 7.538140 1.442025 0.447126 0.000000 0.000000 0.000000
20 H 5.446527 -2.713815 -0.239639 0.000000 0.000000 0.000000
21 H -2.511576 -2.737812 0.780004 0.000000 0.000000 0.000000
atom: 13 xyz: 3(+) wall time: 34317.3 date: Sun Nov 19 20:54:02 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C9H8O4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.62474E-07
Largest S eigenvalue : 7.79365E-06
Time after variat. SCF: 34324.0
Time prior to 1st pass: 34324.1
Total DFT energy = -648.178804954117
One electron energy = -2430.498493655105
Coulomb energy = 1088.039363571399
Exchange-Corr. energy = -85.539768836658
Nuclear repulsion energy = 779.820093966247
Numeric. integr. density = 93.999994125825
Total iterative time = 179.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -6.547644 1.439545 -0.279313 0.000026 -0.000001 -0.000013
2 C -3.834767 2.064251 -0.739381 -0.000013 0.000009 -0.000038
3 O -3.016884 3.531555 -2.234235 -0.000006 -0.000012 0.000030
4 O -2.319921 0.650078 0.849181 -0.000014 -0.000023 0.000056
5 C 0.297975 0.877867 0.664763 0.000012 0.000014 -0.000047
6 C 1.420018 3.205704 1.060986 0.000010 0.000022 0.000004
7 C 4.026394 3.407081 0.981807 0.000002 -0.000001 0.000008
8 C 5.499968 1.287612 0.510594 -0.000001 0.000007 -0.000015
9 C 4.353410 -1.025975 0.129427 0.000040 0.000018 0.000021
10 C 1.732017 -1.285224 0.205147 0.000025 -0.000030 0.000172
11 C 0.722777 -3.905811 -0.206318 0.000418 -0.000005 -0.000635
12 O 2.056738 -5.604520 -0.891884 0.000364 -0.000101 0.000050
13 O -1.732142 -4.306576 0.267307 -0.001311 0.001315 0.000888
14 H -6.988764 1.584779 1.727352 0.000000 0.000000 0.000000
15 H -6.916763 -0.505541 -0.860684 0.000000 0.000000 0.000000
16 H -7.728927 2.713950 -1.369879 0.000000 0.000000 0.000000
17 H 0.250256 4.842796 1.409489 0.000000 0.000000 0.000000
18 H 4.903866 5.229603 1.288797 0.000000 0.000000 0.000000
19 H 7.538140 1.442025 0.447126 0.000000 0.000000 0.000000
20 H 5.446527 -2.713815 -0.239639 0.000000 0.000000 0.000000
21 H -2.511576 -2.737812 0.780004 0.000000 0.000000 0.000000
atom: 13 xyz: 3(-) wall time: 34650.3 date: Sun Nov 19 20:59:35 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C9H8O4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.62448E-07
Largest S eigenvalue : 7.77926E-06
Time after variat. SCF: 34657.0
Time prior to 1st pass: 34657.1
Total DFT energy = -648.178804840772
One electron energy = -2430.567449209011
Coulomb energy = 1088.073923149217
Exchange-Corr. energy = -85.539834126053
Nuclear repulsion energy = 779.854555345075
Numeric. integr. density = 93.999994556531
Total iterative time = 181.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -6.547644 1.439545 -0.279313 0.000020 0.000001 -0.000018
2 C -3.834767 2.064251 -0.739381 0.000042 -0.000028 0.000048
3 O -3.016884 3.531555 -2.234235 -0.000005 0.000015 -0.000009
4 O -2.319921 0.650078 0.849181 -0.000014 0.000049 -0.000066
5 C 0.297975 0.877867 0.664763 -0.000023 -0.000005 -0.000034
6 C 1.420018 3.205704 1.060986 -0.000002 -0.000008 0.000017
7 C 4.026394 3.407081 0.981807 0.000000 0.000006 0.000004
8 C 5.499968 1.287612 0.510594 0.000005 -0.000009 0.000005
9 C 4.353410 -1.025975 0.129427 -0.000002 0.000001 -0.000022
10 C 1.732017 -1.285224 0.205147 -0.000022 0.000008 -0.000153
11 C 0.722777 -3.905811 -0.206318 -0.000376 -0.000005 0.000629
12 O 2.056738 -5.604520 -0.891884 -0.000359 0.000104 -0.000057
13 O -1.732142 -4.306576 0.247307 0.001273 -0.001326 -0.000910
14 H -6.988764 1.584779 1.727352 0.000000 0.000000 0.000000
15 H -6.916763 -0.505541 -0.860684 0.000000 0.000000 0.000000
16 H -7.728927 2.713950 -1.369879 0.000000 0.000000 0.000000
17 H 0.250256 4.842796 1.409489 0.000000 0.000000 0.000000
18 H 4.903866 5.229603 1.288797 0.000000 0.000000 0.000000
19 H 7.538140 1.442025 0.447126 0.000000 0.000000 0.000000
20 H 5.446527 -2.713815 -0.239639 0.000000 0.000000 0.000000
21 H -2.511576 -2.737812 0.780004 0.000000 0.000000 0.000000
atom: 14 xyz: 1(+) wall time: 34983.3 date: Sun Nov 19 21:05:08 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C9H8O4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.62425E-07
Largest S eigenvalue : 7.78607E-06
Time after variat. SCF: 34989.9
Time prior to 1st pass: 34990.0
Total DFT energy = -648.178806426395
One electron energy = -2430.565242244712
Coulomb energy = 1088.072471003466
Exchange-Corr. energy = -85.540252436996
Nuclear repulsion energy = 779.854217251847
Numeric. integr. density = 93.999994559129
Total iterative time = 181.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -6.547644 1.439545 -0.279313 -0.000577 0.000077 0.000534
2 C -3.834767 2.064251 -0.739381 -0.000007 0.000023 0.000390
3 O -3.016884 3.531555 -2.234235 -0.000060 -0.000038 -0.000013
4 O -2.319921 0.650078 0.849181 -0.000014 0.000018 -0.000044
5 C 0.297975 0.877867 0.664763 -0.000006 0.000001 -0.000045
6 C 1.420018 3.205704 1.060986 0.000003 0.000005 0.000011
7 C 4.026394 3.407081 0.981807 -0.000000 0.000005 0.000006
8 C 5.499968 1.287612 0.510594 0.000004 -0.000002 -0.000005
9 C 4.353410 -1.025975 0.129427 0.000017 0.000007 -0.000000
10 C 1.732017 -1.285224 0.205147 -0.000001 -0.000010 0.000011
11 C 0.722777 -3.905811 -0.206318 0.000012 -0.000004 -0.000000
12 O 2.056738 -5.604520 -0.891884 0.000005 -0.000000 -0.000003
13 O -1.732142 -4.306576 0.257307 -0.000012 0.000002 -0.000006
14 H -6.978764 1.584779 1.727352 0.000607 -0.000037 -0.000628
15 H -6.916763 -0.505541 -0.860684 0.000000 0.000000 0.000000
16 H -7.728927 2.713950 -1.369879 0.000000 0.000000 0.000000
17 H 0.250256 4.842796 1.409489 0.000000 0.000000 0.000000
18 H 4.903866 5.229603 1.288797 0.000000 0.000000 0.000000
19 H 7.538140 1.442025 0.447126 0.000000 0.000000 0.000000
20 H 5.446527 -2.713815 -0.239639 0.000000 0.000000 0.000000
21 H -2.511576 -2.737812 0.780004 0.000000 0.000000 0.000000
atom: 14 xyz: 1(-) wall time: 35316.3 date: Sun Nov 19 21:10:41 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C9H8O4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.62499E-07
Largest S eigenvalue : 7.78678E-06
Time after variat. SCF: 35323.0
Time prior to 1st pass: 35323.1
Total DFT energy = -648.178806276408
One electron energy = -2430.501769704960
Coulomb energy = 1088.041268641986
Exchange-Corr. energy = -85.539340176141
Nuclear repulsion energy = 779.821034962708
Numeric. integr. density = 93.999994113936
Total iterative time = 182.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -6.547644 1.439545 -0.279313 0.000629 -0.000077 -0.000570
2 C -3.834767 2.064251 -0.739381 0.000035 -0.000046 -0.000375
3 O -3.016884 3.531555 -2.234235 0.000049 0.000042 0.000033
4 O -2.319921 0.650078 0.849181 -0.000013 0.000009 0.000032
5 C 0.297975 0.877867 0.664763 -0.000005 0.000010 -0.000036
6 C 1.420018 3.205704 1.060986 0.000004 0.000009 0.000011
7 C 4.026394 3.407081 0.981807 0.000003 0.000001 0.000005
8 C 5.499968 1.287612 0.510594 0.000001 -0.000001 -0.000005
9 C 4.353410 -1.025975 0.129427 0.000020 0.000011 -0.000000
10 C 1.732017 -1.285224 0.205147 0.000003 -0.000014 0.000008
11 C 0.722777 -3.905811 -0.206318 0.000021 -0.000008 -0.000003
12 O 2.056738 -5.604520 -0.891884 0.000002 0.000002 -0.000002
13 O -1.732142 -4.306576 0.257307 -0.000018 -0.000004 -0.000004
14 H -6.998764 1.584779 1.727352 -0.000638 0.000042 0.000629
15 H -6.916763 -0.505541 -0.860684 0.000000 0.000000 0.000000
16 H -7.728927 2.713950 -1.369879 0.000000 0.000000 0.000000
17 H 0.250256 4.842796 1.409489 0.000000 0.000000 0.000000
18 H 4.903866 5.229603 1.288797 0.000000 0.000000 0.000000
19 H 7.538140 1.442025 0.447126 0.000000 0.000000 0.000000
20 H 5.446527 -2.713815 -0.239639 0.000000 0.000000 0.000000
21 H -2.511576 -2.737812 0.780004 0.000000 0.000000 0.000000
atom: 14 xyz: 2(+) wall time: 35644.2 date: Sun Nov 19 21:16:09 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C9H8O4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.62460E-07
Largest S eigenvalue : 7.78641E-06
Time after variat. SCF: 35650.9
Time prior to 1st pass: 35651.0
Total DFT energy = -648.178807256849
One electron energy = -2430.528650793309
Coulomb energy = 1088.054615114913
Exchange-Corr. energy = -85.539699643921
Nuclear repulsion energy = 779.834928065467
Numeric. integr. density = 93.999994406752
Total iterative time = 183.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -6.547644 1.439545 -0.279313 0.000098 -0.000419 -0.000203
2 C -3.834767 2.064251 -0.739381 -0.000012 -0.000028 0.000094
3 O -3.016884 3.531555 -2.234235 -0.000037 -0.000011 0.000007
4 O -2.319921 0.650078 0.849181 -0.000005 0.000010 0.000001
5 C 0.297975 0.877867 0.664763 -0.000006 0.000005 -0.000041
6 C 1.420018 3.205704 1.060986 0.000004 0.000009 0.000011
7 C 4.026394 3.407081 0.981807 0.000001 0.000002 0.000005
8 C 5.499968 1.287612 0.510594 0.000001 0.000000 -0.000005
9 C 4.353410 -1.025975 0.129427 0.000022 0.000010 -0.000000
10 C 1.732017 -1.285224 0.205147 0.000003 -0.000012 0.000009
11 C 0.722777 -3.905811 -0.206318 0.000023 -0.000009 -0.000004
12 O 2.056738 -5.604520 -0.891884 0.000002 0.000002 -0.000002
13 O -1.732142 -4.306576 0.257307 -0.000020 -0.000005 -0.000003
14 H -6.988764 1.594779 1.727352 -0.000052 0.000451 0.000215
15 H -6.916763 -0.505541 -0.860684 0.000000 0.000000 0.000000
16 H -7.728927 2.713950 -1.369879 0.000000 0.000000 0.000000
17 H 0.250256 4.842796 1.409489 0.000000 0.000000 0.000000
18 H 4.903866 5.229603 1.288797 0.000000 0.000000 0.000000
19 H 7.538140 1.442025 0.447126 0.000000 0.000000 0.000000
20 H 5.446527 -2.713815 -0.239639 0.000000 0.000000 0.000000
21 H -2.511576 -2.737812 0.780004 0.000000 0.000000 0.000000
atom: 14 xyz: 2(-) wall time: 35998.2 date: Sun Nov 19 21:22:03 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C9H8O4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.62464E-07
Largest S eigenvalue : 7.78644E-06
Time after variat. SCF: 36004.7
Time prior to 1st pass: 36004.8
Total DFT energy = -648.178807274299
One electron energy = -2430.538279054986
Coulomb energy = 1088.059096020507
Exchange-Corr. energy = -85.539891576178
Nuclear repulsion energy = 779.840267336358
Numeric. integr. density = 93.999994279246
Total iterative time = 179.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -6.547644 1.439545 -0.279313 -0.000051 0.000414 0.000161
2 C -3.834767 2.064251 -0.739381 0.000042 0.000010 -0.000086
3 O -3.016884 3.531555 -2.234235 0.000025 0.000014 0.000014
4 O -2.319921 0.650078 0.849181 -0.000025 0.000016 -0.000009
5 C 0.297975 0.877867 0.664763 -0.000006 0.000006 -0.000040
6 C 1.420018 3.205704 1.060986 0.000004 0.000007 0.000011
7 C 4.026394 3.407081 0.981807 0.000003 0.000003 0.000006
8 C 5.499968 1.287612 0.510594 0.000002 -0.000002 -0.000005
9 C 4.353410 -1.025975 0.129427 0.000018 0.000009 -0.000000
10 C 1.732017 -1.285224 0.205147 0.000001 -0.000012 0.000010
11 C 0.722777 -3.905811 -0.206318 0.000015 -0.000006 -0.000001
12 O 2.056738 -5.604520 -0.891884 0.000004 0.000001 -0.000003
13 O -1.732142 -4.306576 0.257307 -0.000012 0.000000 -0.000007
14 H -6.988764 1.574779 1.727352 0.000027 -0.000444 -0.000206
15 H -6.916763 -0.505541 -0.860684 0.000000 0.000000 0.000000
16 H -7.728927 2.713950 -1.369879 0.000000 0.000000 0.000000
17 H 0.250256 4.842796 1.409489 0.000000 0.000000 0.000000
18 H 4.903866 5.229603 1.288797 0.000000 0.000000 0.000000
19 H 7.538140 1.442025 0.447126 0.000000 0.000000 0.000000
20 H 5.446527 -2.713815 -0.239639 0.000000 0.000000 0.000000
21 H -2.511576 -2.737812 0.780004 0.000000 0.000000 0.000000
atom: 14 xyz: 3(+) wall time: 36332.2 date: Sun Nov 19 21:27:37 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C9H8O4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.62449E-07
Largest S eigenvalue : 7.78628E-06
Time after variat. SCF: 36338.9
Time prior to 1st pass: 36339.0
Total DFT energy = -648.178792792867
One electron energy = -2430.495463991067
Coulomb energy = 1088.037644736296
Exchange-Corr. energy = -85.538000321472
Nuclear repulsion energy = 779.817026783376
Numeric. integr. density = 93.999994231466
Total iterative time = 170.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -6.547644 1.439545 -0.279313 0.000573 -0.000191 -0.003034
2 C -3.834767 2.064251 -0.739381 0.000033 0.000044 -0.000090
3 O -3.016884 3.531555 -2.234235 -0.000003 -0.000022 0.000034
4 O -2.319921 0.650078 0.849181 -0.000022 -0.000001 0.000020
5 C 0.297975 0.877867 0.664763 0.000002 0.000009 -0.000037
6 C 1.420018 3.205704 1.060986 0.000002 0.000004 0.000011
7 C 4.026394 3.407081 0.981807 -0.000002 0.000002 0.000006
8 C 5.499968 1.287612 0.510594 0.000000 -0.000000 -0.000005
9 C 4.353410 -1.025975 0.129427 0.000019 0.000010 -0.000000
10 C 1.732017 -1.285224 0.205147 -0.000001 -0.000007 0.000011
11 C 0.722777 -3.905811 -0.206318 0.000019 -0.000006 -0.000002
12 O 2.056738 -5.604520 -0.891884 0.000003 0.000000 -0.000003
13 O -1.732142 -4.306576 0.257307 -0.000015 -0.000005 -0.000005
14 H -6.988764 1.584779 1.737352 -0.000629 0.000206 0.003270
15 H -6.916763 -0.505541 -0.860684 0.000000 0.000000 0.000000
16 H -7.728927 2.713950 -1.369879 0.000000 0.000000 0.000000
17 H 0.250256 4.842796 1.409489 0.000000 0.000000 0.000000
18 H 4.903866 5.229603 1.288797 0.000000 0.000000 0.000000
19 H 7.538140 1.442025 0.447126 0.000000 0.000000 0.000000
20 H 5.446527 -2.713815 -0.239639 0.000000 0.000000 0.000000
21 H -2.511576 -2.737812 0.780004 0.000000 0.000000 0.000000
atom: 14 xyz: 3(-) wall time: 36646.5 date: Sun Nov 19 21:32:51 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C9H8O4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.62475E-07
Largest S eigenvalue : 7.78656E-06
Time after variat. SCF: 36653.3
Time prior to 1st pass: 36653.4
Total DFT energy = -648.178792490494
One electron energy = -2430.571734539762
Coulomb energy = 1088.076174646386
Exchange-Corr. energy = -85.541612488534
Nuclear repulsion energy = 779.858379891416
Numeric. integr. density = 93.999994451495
Total iterative time = 180.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -6.547644 1.439545 -0.279313 -0.000553 0.000199 0.003099
2 C -3.834767 2.064251 -0.739381 -0.000003 -0.000066 0.000100
3 O -3.016884 3.531555 -2.234235 -0.000008 0.000026 -0.000014
4 O -2.319921 0.650078 0.849181 -0.000007 0.000029 -0.000031
5 C 0.297975 0.877867 0.664763 -0.000013 0.000002 -0.000044
6 C 1.420018 3.205704 1.060986 0.000005 0.000011 0.000011
7 C 4.026394 3.407081 0.981807 0.000005 0.000003 0.000005
8 C 5.499968 1.287612 0.510594 0.000004 -0.000002 -0.000005
9 C 4.353410 -1.025975 0.129427 0.000019 0.000009 -0.000001
10 C 1.732017 -1.285224 0.205147 0.000003 -0.000017 0.000009
11 C 0.722777 -3.905811 -0.206318 0.000015 -0.000007 -0.000002
12 O 2.056738 -5.604520 -0.891884 0.000003 0.000002 -0.000003
13 O -1.732142 -4.306576 0.257307 -0.000015 0.000002 -0.000005
14 H -6.988764 1.584779 1.717352 0.000631 -0.000211 -0.003367
15 H -6.916763 -0.505541 -0.860684 0.000000 0.000000 0.000000
16 H -7.728927 2.713950 -1.369879 0.000000 0.000000 0.000000
17 H 0.250256 4.842796 1.409489 0.000000 0.000000 0.000000
18 H 4.903866 5.229603 1.288797 0.000000 0.000000 0.000000
19 H 7.538140 1.442025 0.447126 0.000000 0.000000 0.000000
20 H 5.446527 -2.713815 -0.239639 0.000000 0.000000 0.000000
21 H -2.511576 -2.737812 0.780004 0.000000 0.000000 0.000000
atom: 15 xyz: 1(+) wall time: 36980.8 date: Sun Nov 19 21:38:26 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C9H8O4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.62442E-07
Largest S eigenvalue : 7.78710E-06
Time after variat. SCF: 36987.5
Time prior to 1st pass: 36987.6
Total DFT energy = -648.178806631141
One electron energy = -2430.565247591398
Coulomb energy = 1088.072221148581
Exchange-Corr. energy = -85.540181615591
Nuclear repulsion energy = 779.854401427266
Numeric. integr. density = 93.999994371798
Total iterative time = 180.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -6.547644 1.439545 -0.279313 -0.000523 -0.000451 -0.000180
2 C -3.834767 2.064251 -0.739381 -0.000007 -0.000381 -0.000097
3 O -3.016884 3.531555 -2.234235 -0.000046 0.000030 0.000046
4 O -2.319921 0.650078 0.849181 -0.000020 0.000044 -0.000012
5 C 0.297975 0.877867 0.664763 -0.000007 0.000013 -0.000034
6 C 1.420018 3.205704 1.060986 0.000003 0.000004 0.000010
7 C 4.026394 3.407081 0.981807 0.000002 0.000005 0.000005
8 C 5.499968 1.287612 0.510594 0.000003 -0.000002 -0.000005
9 C 4.353410 -1.025975 0.129427 0.000014 0.000009 -0.000000
10 C 1.732017 -1.285224 0.205147 -0.000002 -0.000012 0.000010
11 C 0.722777 -3.905811 -0.206318 -0.000000 -0.000005 0.000002
12 O 2.056738 -5.604520 -0.891884 0.000009 -0.000001 -0.000004
13 O -1.732142 -4.306576 0.257307 -0.000001 0.000004 -0.000004
14 H -6.988764 1.584779 1.727352 -0.000002 0.000079 0.000013
15 H -6.906763 -0.505541 -0.860684 0.000569 0.000504 0.000150
16 H -7.728927 2.713950 -1.369879 0.000000 0.000000 0.000000
17 H 0.250256 4.842796 1.409489 0.000000 0.000000 0.000000
18 H 4.903866 5.229603 1.288797 0.000000 0.000000 0.000000
19 H 7.538140 1.442025 0.447126 0.000000 0.000000 0.000000
20 H 5.446527 -2.713815 -0.239639 0.000000 0.000000 0.000000
21 H -2.511576 -2.737812 0.780004 0.000000 0.000000 0.000000
atom: 15 xyz: 1(-) wall time: 37316.1 date: Sun Nov 19 21:44:01 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C9H8O4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.62483E-07
Largest S eigenvalue : 7.78574E-06
Time after variat. SCF: 37322.8
Time prior to 1st pass: 37322.9
Total DFT energy = -648.178806539338
One electron energy = -2430.501762392721
Coulomb energy = 1088.041518422345
Exchange-Corr. energy = -85.539410676796
Nuclear repulsion energy = 779.820848107834
Numeric. integr. density = 93.999994316973
Total iterative time = 179.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -6.547644 1.439545 -0.279313 0.000574 0.000457 0.000151
2 C -3.834767 2.064251 -0.739381 0.000034 0.000354 0.000110
3 O -3.016884 3.531555 -2.234235 0.000035 -0.000027 -0.000026
4 O -2.319921 0.650078 0.849181 -0.000009 -0.000015 -0.000001
5 C 0.297975 0.877867 0.664763 -0.000004 -0.000002 -0.000047
6 C 1.420018 3.205704 1.060986 0.000002 0.000009 0.000011
7 C 4.026394 3.407081 0.981807 0.000001 0.000001 0.000006
8 C 5.499968 1.287612 0.510594 -0.000000 -0.000000 -0.000005
9 C 4.353410 -1.025975 0.129427 0.000023 0.000009 -0.000000
10 C 1.732017 -1.285224 0.205147 0.000004 -0.000011 0.000009
11 C 0.722777 -3.905811 -0.206318 0.000032 -0.000007 -0.000005
12 O 2.056738 -5.604520 -0.891884 -0.000001 0.000003 -0.000001
13 O -1.732142 -4.306576 0.257307 -0.000028 -0.000006 -0.000007
14 H -6.988764 1.584779 1.727352 -0.000021 -0.000075 -0.000015
15 H -6.926763 -0.505541 -0.860684 -0.000583 -0.000508 -0.000144
16 H -7.728927 2.713950 -1.369879 0.000000 0.000000 0.000000
17 H 0.250256 4.842796 1.409489 0.000000 0.000000 0.000000
18 H 4.903866 5.229603 1.288797 0.000000 0.000000 0.000000
19 H 7.538140 1.442025 0.447126 0.000000 0.000000 0.000000
20 H 5.446527 -2.713815 -0.239639 0.000000 0.000000 0.000000
21 H -2.511576 -2.737812 0.780004 0.000000 0.000000 0.000000
atom: 15 xyz: 2(+) wall time: 37646.2 date: Sun Nov 19 21:49:31 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C9H8O4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.62465E-07
Largest S eigenvalue : 7.78640E-06
Time after variat. SCF: 37652.8
Time prior to 1st pass: 37652.9
Total DFT energy = -648.178793611519
One electron energy = -2430.566887513705
Coulomb energy = 1088.073786102015
Exchange-Corr. energy = -85.541566874268
Nuclear repulsion energy = 779.855874674440
Numeric. integr. density = 93.999994208892
Total iterative time = 175.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -6.547644 1.439545 -0.279313 -0.000423 -0.002899 -0.000769
2 C -3.834767 2.064251 -0.739381 -0.000018 -0.000130 0.000048
3 O -3.016884 3.531555 -2.234235 -0.000010 0.000031 -0.000008
4 O -2.319921 0.650078 0.849181 -0.000011 0.000031 -0.000020
5 C 0.297975 0.877867 0.664763 -0.000013 0.000003 -0.000040
6 C 1.420018 3.205704 1.060986 0.000008 0.000011 0.000011
7 C 4.026394 3.407081 0.981807 0.000007 0.000003 0.000005
8 C 5.499968 1.287612 0.510594 0.000003 -0.000003 -0.000005
9 C 4.353410 -1.025975 0.129427 0.000019 0.000009 -0.000001
10 C 1.732017 -1.285224 0.205147 0.000002 -0.000017 0.000009
11 C 0.722777 -3.905811 -0.206318 0.000018 -0.000007 -0.000003
12 O 2.056738 -5.604520 -0.891884 0.000002 0.000004 -0.000002
13 O -1.732142 -4.306576 0.257307 -0.000017 0.000000 -0.000004
14 H -6.988764 1.584779 1.727352 -0.000007 -0.000013 -0.000006
15 H -6.916763 -0.495541 -0.860684 0.000512 0.003138 0.000814
16 H -7.728927 2.713950 -1.369879 0.000000 0.000000 0.000000
17 H 0.250256 4.842796 1.409489 0.000000 0.000000 0.000000
18 H 4.903866 5.229603 1.288797 0.000000 0.000000 0.000000
19 H 7.538140 1.442025 0.447126 0.000000 0.000000 0.000000
20 H 5.446527 -2.713815 -0.239639 0.000000 0.000000 0.000000
21 H -2.511576 -2.737812 0.780004 0.000000 0.000000 0.000000
atom: 15 xyz: 2(-) wall time: 37975.1 date: Sun Nov 19 21:55:00 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C9H8O4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.62459E-07
Largest S eigenvalue : 7.78644E-06
Time after variat. SCF: 37981.8
Time prior to 1st pass: 37981.9
Total DFT energy = -648.178793906235
One electron energy = -2430.500297018555
Coulomb energy = 1088.040024232913
Exchange-Corr. energy = -85.538044351004
Nuclear repulsion energy = 779.819523230411
Numeric. integr. density = 93.999994476220
Total iterative time = 175.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -6.547644 1.439545 -0.279313 0.000449 0.002814 0.000706
2 C -3.834767 2.064251 -0.739381 0.000046 0.000107 -0.000037
3 O -3.016884 3.531555 -2.234235 -0.000001 -0.000028 0.000029
4 O -2.319921 0.650078 0.849181 -0.000018 -0.000004 0.000008
5 C 0.297975 0.877867 0.664763 0.000002 0.000007 -0.000041
6 C 1.420018 3.205704 1.060986 -0.000000 0.000004 0.000010
7 C 4.026394 3.407081 0.981807 -0.000004 0.000003 0.000006
8 C 5.499968 1.287612 0.510594 0.000000 0.000001 -0.000005
9 C 4.353410 -1.025975 0.129427 0.000019 0.000009 -0.000000
10 C 1.732017 -1.285224 0.205147 -0.000000 -0.000007 0.000010
11 C 0.722777 -3.905811 -0.206318 0.000015 -0.000006 -0.000000
12 O 2.056738 -5.604520 -0.891884 0.000005 -0.000002 -0.000004
13 O -1.732142 -4.306576 0.257307 -0.000013 -0.000003 -0.000006
14 H -6.988764 1.584779 1.727352 -0.000016 0.000018 0.000004
15 H -6.916763 -0.515541 -0.860684 -0.000503 -0.003054 -0.000775
16 H -7.728927 2.713950 -1.369879 0.000000 0.000000 0.000000
17 H 0.250256 4.842796 1.409489 0.000000 0.000000 0.000000
18 H 4.903866 5.229603 1.288797 0.000000 0.000000 0.000000
19 H 7.538140 1.442025 0.447126 0.000000 0.000000 0.000000
20 H 5.446527 -2.713815 -0.239639 0.000000 0.000000 0.000000
21 H -2.511576 -2.737812 0.780004 0.000000 0.000000 0.000000
atom: 15 xyz: 3(+) wall time: 38303.0 date: Sun Nov 19 22:00:28 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C9H8O4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.62441E-07
Largest S eigenvalue : 7.78613E-06
Time after variat. SCF: 38309.5
Time prior to 1st pass: 38309.6
Total DFT energy = -648.178806171639
One electron energy = -2430.544503012717
Coulomb energy = 1088.062060238503
Exchange-Corr. energy = -85.540269603528
Nuclear repulsion energy = 779.843906206103
Numeric. integr. density = 93.999994067614
Total iterative time = 183.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -6.547644 1.439545 -0.279313 -0.000134 -0.000724 -0.000623
2 C -3.834767 2.064251 -0.739381 0.000026 0.000053 0.000016
3 O -3.016884 3.531555 -2.234235 0.000021 -0.000000 -0.000012
4 O -2.319921 0.650078 0.849181 -0.000025 0.000021 -0.000012
5 C 0.297975 0.877867 0.664763 -0.000006 0.000005 -0.000041
6 C 1.420018 3.205704 1.060986 0.000004 0.000007 0.000011
7 C 4.026394 3.407081 0.981807 0.000002 0.000003 0.000006
8 C 5.499968 1.287612 0.510594 0.000002 -0.000002 -0.000005
9 C 4.353410 -1.025975 0.129427 0.000018 0.000009 -0.000000
10 C 1.732017 -1.285224 0.205147 0.000000 -0.000012 0.000009
11 C 0.722777 -3.905811 -0.206318 0.000011 -0.000007 -0.000000
12 O 2.056738 -5.604520 -0.891884 0.000005 0.000001 -0.000004
13 O -1.732142 -4.306576 0.257307 -0.000010 0.000002 -0.000007
14 H -6.988764 1.584779 1.727352 -0.000076 -0.000302 -0.000086
15 H -6.916763 -0.505541 -0.850684 0.000141 0.000795 0.000662
16 H -7.728927 2.713950 -1.369879 0.000000 0.000000 0.000000
17 H 0.250256 4.842796 1.409489 0.000000 0.000000 0.000000
18 H 4.903866 5.229603 1.288797 0.000000 0.000000 0.000000
19 H 7.538140 1.442025 0.447126 0.000000 0.000000 0.000000
20 H 5.446527 -2.713815 -0.239639 0.000000 0.000000 0.000000
21 H -2.511576 -2.737812 0.780004 0.000000 0.000000 0.000000
atom: 15 xyz: 3(-) wall time: 38643.3 date: Sun Nov 19 22:06:08 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C9H8O4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.62484E-07
Largest S eigenvalue : 7.78671E-06
Time after variat. SCF: 38651.6
Time prior to 1st pass: 38651.7
Total DFT energy = -648.178806159239
One electron energy = -2430.522424304022
Coulomb energy = 1088.051640059755
Exchange-Corr. energy = -85.539322558543
Nuclear repulsion energy = 779.831300643571
Numeric. integr. density = 93.999994617656
Total iterative time = 170.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -6.547644 1.439545 -0.279313 0.000178 0.000724 0.000601
2 C -3.834767 2.064251 -0.739381 0.000004 -0.000073 -0.000006
3 O -3.016884 3.531555 -2.234235 -0.000033 0.000004 0.000032
4 O -2.319921 0.650078 0.849181 -0.000005 0.000006 0.000002
5 C 0.297975 0.877867 0.664763 -0.000005 0.000006 -0.000040
6 C 1.420018 3.205704 1.060986 0.000003 0.000008 0.000011
7 C 4.026394 3.407081 0.981807 0.000002 0.000002 0.000005
8 C 5.499968 1.287612 0.510594 0.000001 -0.000001 -0.000005
9 C 4.353410 -1.025975 0.129427 0.000021 0.000010 -0.000000
10 C 1.732017 -1.285224 0.205147 0.000002 -0.000012 0.000010
11 C 0.722777 -3.905811 -0.206318 0.000024 -0.000007 -0.000004
12 O 2.056738 -5.604520 -0.891884 0.000001 0.000002 -0.000002
13 O -1.732142 -4.306576 0.257307 -0.000021 -0.000005 -0.000003
14 H -6.988764 1.584779 1.727352 0.000054 0.000305 0.000083
15 H -6.916763 -0.505541 -0.870684 -0.000155 -0.000797 -0.000662
16 H -7.728927 2.713950 -1.369879 0.000000 0.000000 0.000000
17 H 0.250256 4.842796 1.409489 0.000000 0.000000 0.000000
18 H 4.903866 5.229603 1.288797 0.000000 0.000000 0.000000
19 H 7.538140 1.442025 0.447126 0.000000 0.000000 0.000000
20 H 5.446527 -2.713815 -0.239639 0.000000 0.000000 0.000000
21 H -2.511576 -2.737812 0.780004 0.000000 0.000000 0.000000
atom: 16 xyz: 1(+) wall time: 38961.4 date: Sun Nov 19 22:11:26 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C9H8O4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.62461E-07
Largest S eigenvalue : 7.78645E-06
Time after variat. SCF: 38968.2
Time prior to 1st pass: 38968.3
Total DFT energy = -648.178801806307
One electron energy = -2430.576027053264
Coulomb energy = 1088.078330878177
Exchange-Corr. energy = -85.540885825529
Nuclear repulsion energy = 779.859780194310
Numeric. integr. density = 93.999994364293
Total iterative time = 174.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -6.547644 1.439545 -0.279313 -0.001378 0.000996 -0.000853
2 C -3.834767 2.064251 -0.739381 -0.000163 0.000221 -0.000191
3 O -3.016884 3.531555 -2.234235 0.000037 -0.000006 0.000013
4 O -2.319921 0.650078 0.849181 -0.000106 0.000004 0.000004
5 C 0.297975 0.877867 0.664763 0.000007 0.000013 -0.000051
6 C 1.420018 3.205704 1.060986 0.000002 0.000014 0.000012
7 C 4.026394 3.407081 0.981807 0.000005 0.000001 0.000006
8 C 5.499968 1.287612 0.510594 0.000001 -0.000000 -0.000005
9 C 4.353410 -1.025975 0.129427 0.000022 0.000011 0.000000
10 C 1.732017 -1.285224 0.205147 0.000002 -0.000018 0.000008
11 C 0.722777 -3.905811 -0.206318 0.000015 -0.000013 -0.000003
12 O 2.056738 -5.604520 -0.891884 0.000003 0.000004 -0.000002
13 O -1.732142 -4.306576 0.257307 -0.000014 -0.000000 -0.000005
14 H -6.988764 1.584779 1.727352 0.000038 -0.000066 0.000036
15 H -6.916763 -0.505541 -0.860684 0.000033 -0.000042 0.000054
16 H -7.718927 2.713950 -1.369879 0.001529 -0.001104 0.000947
17 H 0.250256 4.842796 1.409489 0.000000 0.000000 0.000000
18 H 4.903866 5.229603 1.288797 0.000000 0.000000 0.000000
19 H 7.538140 1.442025 0.447126 0.000000 0.000000 0.000000
20 H 5.446527 -2.713815 -0.239639 0.000000 0.000000 0.000000
21 H -2.511576 -2.737812 0.780004 0.000000 0.000000 0.000000
atom: 16 xyz: 1(-) wall time: 39286.7 date: Sun Nov 19 22:16:51 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C9H8O4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.62463E-07
Largest S eigenvalue : 7.78639E-06
Time after variat. SCF: 39293.5
Time prior to 1st pass: 39293.6
Total DFT energy = -648.178801699298
One electron energy = -2430.491077472012
Coulomb energy = 1088.035448184278
Exchange-Corr. energy = -85.538713248851
Nuclear repulsion energy = 779.815540837287
Numeric. integr. density = 93.999994315487
Total iterative time = 181.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -6.547644 1.439545 -0.279313 0.001418 -0.000975 0.000804
2 C -3.834767 2.064251 -0.739381 0.000190 -0.000240 0.000200
3 O -3.016884 3.531555 -2.234235 -0.000048 0.000010 0.000007
4 O -2.319921 0.650078 0.849181 0.000077 0.000022 -0.000014
5 C 0.297975 0.877867 0.664763 -0.000020 -0.000001 -0.000031
6 C 1.420018 3.205704 1.060986 0.000006 0.000001 0.000010
7 C 4.026394 3.407081 0.981807 -0.000001 0.000004 0.000005
8 C 5.499968 1.287612 0.510594 0.000003 -0.000002 -0.000005
9 C 4.353410 -1.025975 0.129427 0.000016 0.000008 -0.000001
10 C 1.732017 -1.285224 0.205147 0.000001 -0.000006 0.000011
11 C 0.722777 -3.905811 -0.206318 0.000020 0.000000 -0.000000
12 O 2.056738 -5.604520 -0.891884 0.000004 -0.000002 -0.000004
13 O -1.732142 -4.306576 0.257307 -0.000017 -0.000003 -0.000005
14 H -6.988764 1.584779 1.727352 -0.000061 0.000069 -0.000037
15 H -6.916763 -0.505541 -0.860684 -0.000047 0.000039 -0.000046
16 H -7.738927 2.713950 -1.369879 -0.001522 0.001085 -0.000926
17 H 0.250256 4.842796 1.409489 0.000000 0.000000 0.000000
18 H 4.903866 5.229603 1.288797 0.000000 0.000000 0.000000
19 H 7.538140 1.442025 0.447126 0.000000 0.000000 0.000000
20 H 5.446527 -2.713815 -0.239639 0.000000 0.000000 0.000000
21 H -2.511576 -2.737812 0.780004 0.000000 0.000000 0.000000
atom: 16 xyz: 2(+) wall time: 39616.7 date: Sun Nov 19 22:22:21 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C9H8O4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.62466E-07
Largest S eigenvalue : 7.78648E-06
Time after variat. SCF: 39623.5
Time prior to 1st pass: 39623.6
Total DFT energy = -648.178801056110
One electron energy = -2430.510107869819
Coulomb energy = 1088.044960464995
Exchange-Corr. energy = -85.538681288854
Nuclear repulsion energy = 779.825027637567
Numeric. integr. density = 93.999994406644
Total iterative time = 179.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -6.547644 1.439545 -0.279313 0.001054 -0.001574 0.000930
2 C -3.834767 2.064251 -0.739381 -0.000029 0.000039 -0.000061
3 O -3.016884 3.531555 -2.234235 -0.000011 -0.000002 0.000008
4 O -2.319921 0.650078 0.849181 -0.000031 0.000012 0.000003
5 C 0.297975 0.877867 0.664763 -0.000013 0.000016 -0.000040
6 C 1.420018 3.205704 1.060986 0.000003 0.000004 0.000011
7 C 4.026394 3.407081 0.981807 -0.000002 0.000003 0.000006
8 C 5.499968 1.287612 0.510594 0.000001 0.000000 -0.000005
9 C 4.353410 -1.025975 0.129427 0.000018 0.000010 -0.000000
10 C 1.732017 -1.285224 0.205147 -0.000003 -0.000009 0.000010
11 C 0.722777 -3.905811 -0.206318 0.000013 -0.000006 -0.000000
12 O 2.056738 -5.604520 -0.891884 0.000006 -0.000002 -0.000004
13 O -1.732142 -4.306576 0.257307 -0.000011 -0.000002 -0.000006
14 H -6.988764 1.584779 1.727352 -0.000050 0.000023 -0.000024
15 H -6.916763 -0.505541 -0.860684 0.000164 -0.000160 0.000165
16 H -7.728927 2.723950 -1.369879 -0.001084 0.001660 -0.001021
17 H 0.250256 4.842796 1.409489 0.000000 0.000000 0.000000
18 H 4.903866 5.229603 1.288797 0.000000 0.000000 0.000000
19 H 7.538140 1.442025 0.447126 0.000000 0.000000 0.000000
20 H 5.446527 -2.713815 -0.239639 0.000000 0.000000 0.000000
21 H -2.511576 -2.737812 0.780004 0.000000 0.000000 0.000000
atom: 16 xyz: 2(-) wall time: 39948.0 date: Sun Nov 19 22:27:53 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C9H8O4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.62458E-07
Largest S eigenvalue : 7.78636E-06
Time after variat. SCF: 39954.6
Time prior to 1st pass: 39954.7
Total DFT energy = -648.178801033441
One electron energy = -2430.556912561478
Coulomb energy = 1088.068777686047
Exchange-Corr. energy = -85.540917944110
Nuclear repulsion energy = 779.850251786100
Numeric. integr. density = 93.999994274578
Total iterative time = 179.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -6.547644 1.439545 -0.279313 -0.001033 0.001584 -0.000985
2 C -3.834767 2.064251 -0.739381 0.000059 -0.000061 0.000073
3 O -3.016884 3.531555 -2.234235 -0.000000 0.000005 0.000013
4 O -2.319921 0.650078 0.849181 0.000002 0.000015 -0.000013
5 C 0.297975 0.877867 0.664763 0.000002 -0.000005 -0.000042
6 C 1.420018 3.205704 1.060986 0.000005 0.000011 0.000011
7 C 4.026394 3.407081 0.981807 0.000005 0.000003 0.000005
8 C 5.499968 1.287612 0.510594 0.000002 -0.000002 -0.000005
9 C 4.353410 -1.025975 0.129427 0.000021 0.000009 -0.000001
10 C 1.732017 -1.285224 0.205147 0.000005 -0.000015 0.000009
11 C 0.722777 -3.905811 -0.206318 0.000021 -0.000007 -0.000003
12 O 2.056738 -5.604520 -0.891884 0.000001 0.000003 -0.000001
13 O -1.732142 -4.306576 0.257307 -0.000020 0.000000 -0.000005
14 H -6.988764 1.584779 1.727352 0.000027 -0.000019 0.000023
15 H -6.916763 -0.505541 -0.860684 -0.000179 0.000160 -0.000159
16 H -7.728927 2.703950 -1.369879 0.001107 -0.001670 0.001047
17 H 0.250256 4.842796 1.409489 0.000000 0.000000 0.000000
18 H 4.903866 5.229603 1.288797 0.000000 0.000000 0.000000
19 H 7.538140 1.442025 0.447126 0.000000 0.000000 0.000000
20 H 5.446527 -2.713815 -0.239639 0.000000 0.000000 0.000000
21 H -2.511576 -2.737812 0.780004 0.000000 0.000000 0.000000
atom: 16 xyz: 3(+) wall time: 40277.4 date: Sun Nov 19 22:33:22 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C9H8O4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.62413E-07
Largest S eigenvalue : 7.78636E-06
Time after variat. SCF: 40284.2
Time prior to 1st pass: 40284.3
Total DFT energy = -648.178802705915
One electron energy = -2430.552267052425
Coulomb energy = 1088.066387791991
Exchange-Corr. energy = -85.540765453374
Nuclear repulsion energy = 779.847842007892
Numeric. integr. density = 93.999994299404
Total iterative time = 180.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -6.547644 1.439545 -0.279313 -0.000862 0.000966 -0.001305
2 C -3.834767 2.064251 -0.739381 0.000038 -0.000075 0.000028
3 O -3.016884 3.531555 -2.234235 0.000003 0.000003 0.000005
4 O -2.319921 0.650078 0.849181 -0.000008 0.000023 0.000000
5 C 0.297975 0.877867 0.664763 -0.000001 0.000008 -0.000034
6 C 1.420018 3.205704 1.060986 0.000007 0.000010 0.000011
7 C 4.026394 3.407081 0.981807 0.000004 0.000003 0.000005
8 C 5.499968 1.287612 0.510594 0.000002 -0.000001 -0.000005
9 C 4.353410 -1.025975 0.129427 0.000021 0.000010 -0.000001
10 C 1.732017 -1.285224 0.205147 0.000002 -0.000015 0.000009
11 C 0.722777 -3.905811 -0.206318 0.000016 -0.000009 -0.000002
12 O 2.056738 -5.604520 -0.891884 0.000003 0.000003 -0.000002
13 O -1.732142 -4.306576 0.257307 -0.000015 -0.000000 -0.000004
14 H -6.988764 1.584779 1.727352 -0.000191 0.000190 -0.000129
15 H -6.916763 -0.505541 -0.860684 0.000067 -0.000062 0.000056
16 H -7.728927 2.713950 -1.359879 0.000944 -0.001041 0.001339
17 H 0.250256 4.842796 1.409489 0.000000 0.000000 0.000000
18 H 4.903866 5.229603 1.288797 0.000000 0.000000 0.000000
19 H 7.538140 1.442025 0.447126 0.000000 0.000000 0.000000
20 H 5.446527 -2.713815 -0.239639 0.000000 0.000000 0.000000
21 H -2.511576 -2.737812 0.780004 0.000000 0.000000 0.000000
atom: 16 xyz: 3(-) wall time: 40606.5 date: Sun Nov 19 22:38:51 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C9H8O4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.62512E-07
Largest S eigenvalue : 7.78648E-06
Time after variat. SCF: 40613.1
Time prior to 1st pass: 40613.2
Total DFT energy = -648.178802716438
One electron energy = -2430.514716546485
Coulomb energy = 1088.047333496887
Exchange-Corr. energy = -85.538831487070
Nuclear repulsion energy = 779.827411820231
Numeric. integr. density = 93.999994380153
Total iterative time = 181.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -6.547644 1.439545 -0.279313 0.000892 -0.000949 0.001273
2 C -3.834767 2.064251 -0.739381 -0.000008 0.000053 -0.000017
3 O -3.016884 3.531555 -2.234235 -0.000015 0.000001 0.000015
4 O -2.319921 0.650078 0.849181 -0.000020 0.000004 -0.000010
5 C 0.297975 0.877867 0.664763 -0.000010 0.000003 -0.000047
6 C 1.420018 3.205704 1.060986 0.000001 0.000004 0.000011
7 C 4.026394 3.407081 0.981807 0.000000 0.000003 0.000006
8 C 5.499968 1.287612 0.510594 0.000001 -0.000001 -0.000005
9 C 4.353410 -1.025975 0.129427 0.000017 0.000009 0.000000
10 C 1.732017 -1.285224 0.205147 0.000001 -0.000009 0.000010
11 C 0.722777 -3.905811 -0.206318 0.000018 -0.000004 -0.000002
12 O 2.056738 -5.604520 -0.891884 0.000004 -0.000001 -0.000003
13 O -1.732142 -4.306576 0.257307 -0.000015 -0.000003 -0.000006
14 H -6.988764 1.584779 1.727352 0.000167 -0.000184 0.000126
15 H -6.916763 -0.505541 -0.860684 -0.000080 0.000060 -0.000049
16 H -7.728927 2.713950 -1.379879 -0.000930 0.001026 -0.001334
17 H 0.250256 4.842796 1.409489 0.000000 0.000000 0.000000
18 H 4.903866 5.229603 1.288797 0.000000 0.000000 0.000000
19 H 7.538140 1.442025 0.447126 0.000000 0.000000 0.000000
20 H 5.446527 -2.713815 -0.239639 0.000000 0.000000 0.000000
21 H -2.511576 -2.737812 0.780004 0.000000 0.000000 0.000000
atom: 17 xyz: 1(+) wall time: 40927.5 date: Sun Nov 19 22:44:12 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C9H8O4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.62381E-07
Largest S eigenvalue : 7.78652E-06
Time after variat. SCF: 40934.3
Time prior to 1st pass: 40934.4
Total DFT energy = -648.178801281841
One electron energy = -2430.548423866209
Coulomb energy = 1088.064950209114
Exchange-Corr. energy = -85.540893103790
Nuclear repulsion energy = 779.845565479044
Numeric. integr. density = 93.999994509162
Total iterative time = 176.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -6.547644 1.439545 -0.279313 0.000024 0.000002 -0.000014
2 C -3.834767 2.064251 -0.739381 0.000009 -0.000010 -0.000010
3 O -3.016884 3.531555 -2.234235 -0.000019 -0.000007 0.000008
4 O -2.319921 0.650078 0.849181 0.000007 0.000025 -0.000003
5 C 0.297975 0.877867 0.664763 0.000092 -0.000097 -0.000062
6 C 1.420018 3.205704 1.060986 -0.001504 0.001339 0.000313
7 C 4.026394 3.407081 0.981807 -0.000133 0.000273 0.000061
8 C 5.499968 1.287612 0.510594 -0.000050 0.000000 -0.000002
9 C 4.353410 -1.025975 0.129427 0.000017 -0.000001 -0.000003
10 C 1.732017 -1.285224 0.205147 -0.000023 -0.000035 0.000007
11 C 0.722777 -3.905811 -0.206318 0.000014 -0.000013 -0.000001
12 O 2.056738 -5.604520 -0.891884 0.000011 -0.000013 -0.000008
13 O -1.732142 -4.306576 0.257307 -0.000015 -0.000001 -0.000006
14 H -6.988764 1.584779 1.727352 -0.000011 0.000002 -0.000002
15 H -6.916763 -0.505541 -0.860684 -0.000007 -0.000002 0.000003
16 H -7.728927 2.713950 -1.369879 0.000001 0.000000 0.000002
17 H 0.260256 4.842796 1.409489 0.001589 -0.001445 -0.000301
18 H 4.903866 5.229603 1.288797 0.000000 0.000000 0.000000
19 H 7.538140 1.442025 0.447126 0.000000 0.000000 0.000000
20 H 5.446527 -2.713815 -0.239639 0.000000 0.000000 0.000000
21 H -2.511576 -2.737812 0.780004 0.000000 0.000000 0.000000
atom: 17 xyz: 1(-) wall time: 41251.7 date: Sun Nov 19 22:49:36 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C9H8O4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.62544E-07
Largest S eigenvalue : 7.78636E-06
Time after variat. SCF: 41258.3
Time prior to 1st pass: 41258.4
Total DFT energy = -648.178801115351
One electron energy = -2430.518640930306
Coulomb energy = 1088.048817331276
Exchange-Corr. energy = -85.538706303699
Nuclear repulsion energy = 779.829728787378
Numeric. integr. density = 93.999994125112
Total iterative time = 175.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -6.547644 1.439545 -0.279313 0.000021 -0.000003 -0.000017
2 C -3.834767 2.064251 -0.739381 0.000021 -0.000012 0.000022
3 O -3.016884 3.531555 -2.234235 0.000008 0.000010 0.000012
4 O -2.319921 0.650078 0.849181 -0.000036 0.000004 -0.000009
5 C 0.297975 0.877867 0.664763 -0.000102 0.000105 -0.000019
6 C 1.420018 3.205704 1.060986 0.001506 -0.001297 -0.000285
7 C 4.026394 3.407081 0.981807 0.000134 -0.000265 -0.000049
8 C 5.499968 1.287612 0.510594 0.000053 -0.000002 -0.000008
9 C 4.353410 -1.025975 0.129427 0.000020 0.000018 0.000002
10 C 1.732017 -1.285224 0.205147 0.000024 0.000011 0.000012
11 C 0.722777 -3.905811 -0.206318 0.000018 0.000001 -0.000002
12 O 2.056738 -5.604520 -0.891884 -0.000004 0.000014 0.000002
13 O -1.732142 -4.306576 0.257307 -0.000014 -0.000001 -0.000005
14 H -6.988764 1.584779 1.727352 -0.000011 0.000002 0.000000
15 H -6.916763 -0.505541 -0.860684 -0.000007 0.000000 0.000004
16 H -7.728927 2.713950 -1.369879 -0.000002 0.000003 0.000000
17 H 0.240256 4.842796 1.409489 -0.001587 0.001407 0.000318
18 H 4.903866 5.229603 1.288797 0.000000 0.000000 0.000000
19 H 7.538140 1.442025 0.447126 0.000000 0.000000 0.000000
20 H 5.446527 -2.713815 -0.239639 0.000000 0.000000 0.000000
21 H -2.511576 -2.737812 0.780004 0.000000 0.000000 0.000000
atom: 17 xyz: 2(+) wall time: 41576.8 date: Sun Nov 19 22:55:02 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C9H8O4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.61890E-07
Largest S eigenvalue : 7.77940E-06
Time after variat. SCF: 41583.6
Time prior to 1st pass: 41583.7
Total DFT energy = -648.178796183396
One electron energy = -2430.482549364502
Coulomb energy = 1088.031632980571
Exchange-Corr. energy = -85.538237488696
Nuclear repulsion energy = 779.810357689231
Numeric. integr. density = 93.999993951523
Total iterative time = 179.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -6.547644 1.439545 -0.279313 0.000021 -0.000002 -0.000018
2 C -3.834767 2.064251 -0.739381 0.000001 -0.000027 0.000013
3 O -3.016884 3.531555 -2.234235 0.000006 0.000018 0.000007
4 O -2.319921 0.650078 0.849181 -0.000017 0.000044 0.000011
5 C 0.297975 0.877867 0.664763 0.000188 -0.000197 -0.000095
6 C 1.420018 3.205704 1.060986 0.001283 -0.002420 -0.000427
7 C 4.026394 3.407081 0.981807 -0.000011 0.000066 0.000013
8 C 5.499968 1.287612 0.510594 -0.000017 -0.000010 -0.000016
9 C 4.353410 -1.025975 0.129427 0.000008 0.000013 0.000004
10 C 1.732017 -1.285224 0.205147 -0.000012 -0.000059 -0.000007
11 C 0.722777 -3.905811 -0.206318 0.000049 0.000005 -0.000006
12 O 2.056738 -5.604520 -0.891884 -0.000008 0.000004 0.000000
13 O -1.732142 -4.306576 0.257307 -0.000026 -0.000003 -0.000003
14 H -6.988764 1.584779 1.727352 -0.000012 0.000002 0.000001
15 H -6.916763 -0.505541 -0.860684 -0.000007 -0.000001 0.000004
16 H -7.728927 2.713950 -1.369879 -0.000002 0.000003 0.000000
17 H 0.250256 4.852796 1.409489 -0.001404 0.002544 0.000489
18 H 4.903866 5.229603 1.288797 0.000000 0.000000 0.000000
19 H 7.538140 1.442025 0.447126 0.000000 0.000000 0.000000
20 H 5.446527 -2.713815 -0.239639 0.000000 0.000000 0.000000
21 H -2.511576 -2.737812 0.780004 0.000000 0.000000 0.000000
atom: 17 xyz: 2(-) wall time: 41908.4 date: Sun Nov 19 23:00:33 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C9H8O4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.63039E-07
Largest S eigenvalue : 7.79346E-06
Time after variat. SCF: 41915.0
Time prior to 1st pass: 41915.1
Total DFT energy = -648.178795881472
One electron energy = -2430.584629862625
Coulomb energy = 1088.082189039372
Exchange-Corr. energy = -85.541369508652
Nuclear repulsion energy = 779.865014450433
Numeric. integr. density = 93.999994723755
Total iterative time = 181.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -6.547644 1.439545 -0.279313 0.000024 0.000001 -0.000012
2 C -3.834767 2.064251 -0.739381 0.000029 0.000005 -0.000000
3 O -3.016884 3.531555 -2.234235 -0.000017 -0.000014 0.000013
4 O -2.319921 0.650078 0.849181 -0.000012 -0.000017 -0.000022
5 C 0.297975 0.877867 0.664763 -0.000201 0.000210 0.000014
6 C 1.420018 3.205704 1.060986 -0.001323 0.002481 0.000464
7 C 4.026394 3.407081 0.981807 0.000015 -0.000062 -0.000002
8 C 5.499968 1.287612 0.510594 0.000020 0.000008 0.000006
9 C 4.353410 -1.025975 0.129427 0.000030 0.000004 -0.000005
10 C 1.732017 -1.285224 0.205147 0.000013 0.000035 0.000026
11 C 0.722777 -3.905811 -0.206318 -0.000016 -0.000016 0.000003
12 O 2.056738 -5.604520 -0.891884 0.000015 -0.000003 -0.000006
13 O -1.732142 -4.306576 0.257307 -0.000003 0.000000 -0.000007
14 H -6.988764 1.584779 1.727352 -0.000011 0.000002 -0.000003
15 H -6.916763 -0.505541 -0.860684 -0.000007 -0.000000 0.000004
16 H -7.728927 2.713950 -1.369879 0.000001 -0.000000 0.000002
17 H 0.250256 4.832796 1.409489 0.001447 -0.002600 -0.000480
18 H 4.903866 5.229603 1.288797 0.000000 0.000000 0.000000
19 H 7.538140 1.442025 0.447126 0.000000 0.000000 0.000000
20 H 5.446527 -2.713815 -0.239639 0.000000 0.000000 0.000000
21 H -2.511576 -2.737812 0.780004 0.000000 0.000000 0.000000
atom: 17 xyz: 3(+) wall time: 42242.0 date: Sun Nov 19 23:06:07 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C9H8O4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.62198E-07
Largest S eigenvalue : 7.79217E-06
Time after variat. SCF: 42248.8
Time prior to 1st pass: 42248.9
Total DFT energy = -648.178807640851
One electron energy = -2430.518065711729
Coulomb energy = 1088.049496595735
Exchange-Corr. energy = -85.539467692186
Nuclear repulsion energy = 779.829229167328
Numeric. integr. density = 93.999994344817
Total iterative time = 181.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -6.547644 1.439545 -0.279313 0.000022 0.000003 -0.000017
2 C -3.834767 2.064251 -0.739381 0.000005 -0.000048 0.000040
3 O -3.016884 3.531555 -2.234235 0.000004 0.000019 -0.000006
4 O -2.319921 0.650078 0.849181 -0.000031 0.000032 -0.000061
5 C 0.297975 0.877867 0.664763 0.000030 -0.000036 -0.000011
6 C 1.420018 3.205704 1.060986 0.000293 -0.000425 -0.000425
7 C 4.026394 3.407081 0.981807 0.000013 -0.000009 0.000032
8 C 5.499968 1.287612 0.510594 0.000007 -0.000015 0.000063
9 C 4.353410 -1.025975 0.129427 0.000015 0.000012 -0.000011
10 C 1.732017 -1.285224 0.205147 0.000000 -0.000029 0.000059
11 C 0.722777 -3.905811 -0.206318 0.000025 -0.000007 0.000005
12 O 2.056738 -5.604520 -0.891884 -0.000000 0.000006 -0.000005
13 O -1.732142 -4.306576 0.257307 -0.000018 0.000001 -0.000005
14 H -6.988764 1.584779 1.727352 -0.000011 0.000002 -0.000001
15 H -6.916763 -0.505541 -0.860684 -0.000006 -0.000000 0.000004
16 H -7.728927 2.713950 -1.369879 -0.000002 0.000002 0.000001
17 H 0.250256 4.842796 1.419489 -0.000317 0.000486 0.000360
18 H 4.903866 5.229603 1.288797 0.000000 0.000000 0.000000
19 H 7.538140 1.442025 0.447126 0.000000 0.000000 0.000000
20 H 5.446527 -2.713815 -0.239639 0.000000 0.000000 0.000000
21 H -2.511576 -2.737812 0.780004 0.000000 0.000000 0.000000
atom: 17 xyz: 3(-) wall time: 42576.5 date: Sun Nov 19 23:11:41 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C9H8O4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.62763E-07
Largest S eigenvalue : 7.78077E-06
Time after variat. SCF: 42583.2
Time prior to 1st pass: 42583.3
Total DFT energy = -648.178807843616
One electron energy = -2430.548861214755
Coulomb energy = 1088.064219443832
Exchange-Corr. energy = -85.540124785188
Nuclear repulsion energy = 779.845958712495
Numeric. integr. density = 93.999994312149
Total iterative time = 179.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -6.547644 1.439545 -0.279313 0.000023 -0.000004 -0.000013
2 C -3.834767 2.064251 -0.739381 0.000025 0.000026 -0.000028
3 O -3.016884 3.531555 -2.234235 -0.000015 -0.000015 0.000026
4 O -2.319921 0.650078 0.849181 0.000002 -0.000005 0.000050
5 C 0.297975 0.877867 0.664763 -0.000042 0.000047 -0.000070
6 C 1.420018 3.205704 1.060986 -0.000280 0.000430 0.000440
7 C 4.026394 3.407081 0.981807 -0.000010 0.000015 -0.000021
8 C 5.499968 1.287612 0.510594 -0.000003 0.000012 -0.000073
9 C 4.353410 -1.025975 0.129427 0.000023 0.000006 0.000010
10 C 1.732017 -1.285224 0.205147 0.000002 0.000006 -0.000040
11 C 0.722777 -3.905811 -0.206318 0.000008 -0.000006 -0.000008
12 O 2.056738 -5.604520 -0.891884 0.000007 -0.000004 -0.000000
13 O -1.732142 -4.306576 0.257307 -0.000012 -0.000003 -0.000005
14 H -6.988764 1.584779 1.727352 -0.000012 0.000002 -0.000001
15 H -6.916763 -0.505541 -0.860684 -0.000008 -0.000001 0.000004
16 H -7.728927 2.713950 -1.369879 0.000001 0.000001 0.000002
17 H 0.250256 4.842796 1.399489 0.000306 -0.000487 -0.000329
18 H 4.903866 5.229603 1.288797 0.000000 0.000000 0.000000
19 H 7.538140 1.442025 0.447126 0.000000 0.000000 0.000000
20 H 5.446527 -2.713815 -0.239639 0.000000 0.000000 0.000000
21 H -2.511576 -2.737812 0.780004 0.000000 0.000000 0.000000
atom: 18 xyz: 1(+) wall time: 42906.0 date: Sun Nov 19 23:17:11 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C9H8O4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.62068E-07
Largest S eigenvalue : 7.78426E-06
Time after variat. SCF: 42912.8
Time prior to 1st pass: 42912.9
Total DFT energy = -648.178803522618
One electron energy = -2430.504141278014
Coulomb energy = 1088.041131258361
Exchange-Corr. energy = -85.538974958855
Nuclear repulsion energy = 779.823181455889
Numeric. integr. density = 93.999994196782
Total iterative time = 181.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -6.547644 1.439545 -0.279313 0.000022 0.000000 -0.000017
2 C -3.834767 2.064251 -0.739381 0.000024 -0.000024 0.000024
3 O -3.016884 3.531555 -2.234235 -0.000005 0.000006 0.000005
4 O -2.319921 0.650078 0.849181 -0.000031 0.000004 -0.000020
5 C 0.297975 0.877867 0.664763 -0.000041 -0.000001 -0.000036
6 C 1.420018 3.205704 1.060986 -0.000097 -0.000292 -0.000040
7 C 4.026394 3.407081 0.981807 -0.001116 -0.001061 -0.000164
8 C 5.499968 1.287612 0.510594 0.000124 0.000149 0.000020
9 C 4.353410 -1.025975 0.129427 -0.000011 0.000035 0.000011
10 C 1.732017 -1.285224 0.205147 -0.000007 -0.000001 0.000012
11 C 0.722777 -3.905811 -0.206318 0.000022 0.000004 -0.000001
12 O 2.056738 -5.604520 -0.891884 -0.000001 0.000007 -0.000001
13 O -1.732142 -4.306576 0.257307 -0.000012 0.000002 -0.000005
14 H -6.988764 1.584779 1.727352 -0.000011 0.000002 -0.000002
15 H -6.916763 -0.505541 -0.860684 -0.000006 0.000001 0.000004
16 H -7.728927 2.713950 -1.369879 -0.000002 0.000001 0.000001
17 H 0.250256 4.842796 1.409489 0.000009 0.000002 0.000011
18 H 4.913866 5.229603 1.288797 0.001146 0.001160 0.000185
19 H 7.538140 1.442025 0.447126 0.000000 0.000000 0.000000
20 H 5.446527 -2.713815 -0.239639 0.000000 0.000000 0.000000
21 H -2.511576 -2.737812 0.780004 0.000000 0.000000 0.000000
atom: 18 xyz: 1(-) wall time: 43240.5 date: Sun Nov 19 23:22:45 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C9H8O4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.62860E-07
Largest S eigenvalue : 7.78857E-06
Time after variat. SCF: 43247.2
Time prior to 1st pass: 43247.3
Total DFT energy = -648.178803544092
One electron energy = -2430.562862011911
Coulomb energy = 1088.072600397305
Exchange-Corr. energy = -85.540621078221
Nuclear repulsion energy = 779.852079148734
Numeric. integr. density = 93.999994478363
Total iterative time = 180.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -6.547644 1.439545 -0.279313 0.000023 -0.000001 -0.000014
2 C -3.834767 2.064251 -0.739381 0.000006 0.000002 -0.000012
3 O -3.016884 3.531555 -2.234235 -0.000005 -0.000003 0.000016
4 O -2.319921 0.650078 0.849181 0.000003 0.000023 0.000008
5 C 0.297975 0.877867 0.664763 0.000031 0.000011 -0.000045
6 C 1.420018 3.205704 1.060986 0.000105 0.000307 0.000062
7 C 4.026394 3.407081 0.981807 0.001115 0.001078 0.000177
8 C 5.499968 1.287612 0.510594 -0.000121 -0.000153 -0.000030
9 C 4.353410 -1.025975 0.129427 0.000048 -0.000017 -0.000012
10 C 1.732017 -1.285224 0.205147 0.000009 -0.000022 0.000007
11 C 0.722777 -3.905811 -0.206318 0.000010 -0.000016 -0.000002
12 O 2.056738 -5.604520 -0.891884 0.000008 -0.000006 -0.000005
13 O -1.732142 -4.306576 0.257307 -0.000017 -0.000004 -0.000005
14 H -6.988764 1.584779 1.727352 -0.000011 0.000002 -0.000000
15 H -6.916763 -0.505541 -0.860684 -0.000007 -0.000002 0.000003
16 H -7.728927 2.713950 -1.369879 0.000000 0.000001 0.000002
17 H 0.250256 4.842796 1.409489 -0.000012 -0.000012 0.000013
18 H 4.893866 5.229603 1.288797 -0.001149 -0.001178 -0.000181
19 H 7.538140 1.442025 0.447126 0.000000 0.000000 0.000000
20 H 5.446527 -2.713815 -0.239639 0.000000 0.000000 0.000000
21 H -2.511576 -2.737812 0.780004 0.000000 0.000000 0.000000
atom: 18 xyz: 2(+) wall time: 43571.3 date: Sun Nov 19 23:28:16 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C9H8O4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.62070E-07
Largest S eigenvalue : 7.78584E-06
Time after variat. SCF: 43577.8
Time prior to 1st pass: 43577.9
Total DFT energy = -648.178793777530
One electron energy = -2430.482745343926
Coulomb energy = 1088.029296129155
Exchange-Corr. energy = -85.538069458315
Nuclear repulsion energy = 779.812724895556
Numeric. integr. density = 93.999994236588
Total iterative time = 182.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -6.547644 1.439545 -0.279313 0.000023 -0.000001 -0.000017
2 C -3.834767 2.064251 -0.739381 0.000025 -0.000022 0.000024
3 O -3.016884 3.531555 -2.234235 -0.000006 0.000003 0.000006
4 O -2.319921 0.650078 0.849181 -0.000009 0.000024 -0.000021
5 C 0.297975 0.877867 0.664763 0.000011 -0.000005 -0.000056
6 C 1.420018 3.205704 1.060986 -0.000002 0.000005 0.000005
7 C 4.026394 3.407081 0.981807 -0.001054 -0.002781 -0.000401
8 C 5.499968 1.287612 0.510594 -0.000134 -0.000190 -0.000041
9 C 4.353410 -1.025975 0.129427 0.000027 -0.000038 -0.000020
10 C 1.732017 -1.285224 0.205147 0.000011 0.000001 0.000013
11 C 0.722777 -3.905811 -0.206318 0.000035 0.000010 0.000000
12 O 2.056738 -5.604520 -0.891884 -0.000011 0.000014 0.000002
13 O -1.732142 -4.306576 0.257307 -0.000016 0.000006 -0.000004
14 H -6.988764 1.584779 1.727352 -0.000011 0.000002 -0.000002
15 H -6.916763 -0.505541 -0.860684 -0.000006 0.000002 0.000004
16 H -7.728927 2.713950 -1.369879 -0.000002 0.000002 0.000001
17 H 0.250256 4.842796 1.409489 -0.000007 0.000007 0.000022
18 H 4.903866 5.239603 1.288797 0.001145 0.002957 0.000462
19 H 7.538140 1.442025 0.447126 0.000000 0.000000 0.000000
20 H 5.446527 -2.713815 -0.239639 0.000000 0.000000 0.000000
21 H -2.511576 -2.737812 0.780004 0.000000 0.000000 0.000000
atom: 18 xyz: 2(-) wall time: 43900.5 date: Sun Nov 19 23:33:45 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C9H8O4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.62866E-07
Largest S eigenvalue : 7.78699E-06
Time after variat. SCF: 43907.1
Time prior to 1st pass: 43907.2
Total DFT energy = -648.178793783776
One electron energy = -2430.584501685753
Coulomb energy = 1088.084571070776
Exchange-Corr. energy = -85.541541815861
Nuclear repulsion energy = 779.862678647062
Numeric. integr. density = 93.999994432626
Total iterative time = 183.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -6.547644 1.439545 -0.279313 0.000022 0.000000 -0.000013
2 C -3.834767 2.064251 -0.739381 0.000005 -0.000000 -0.000011
3 O -3.016884 3.531555 -2.234235 -0.000005 0.000000 0.000014
4 O -2.319921 0.650078 0.849181 -0.000020 0.000004 0.000009
5 C 0.297975 0.877867 0.664763 -0.000022 0.000014 -0.000026
6 C 1.420018 3.205704 1.060986 0.000008 0.000006 0.000016
7 C 4.026394 3.407081 0.981807 0.001101 0.002858 0.000428
8 C 5.499968 1.287612 0.510594 0.000139 0.000188 0.000032
9 C 4.353410 -1.025975 0.129427 0.000010 0.000052 0.000019
10 C 1.732017 -1.285224 0.205147 -0.000010 -0.000024 0.000007
11 C 0.722777 -3.905811 -0.206318 -0.000003 -0.000022 -0.000003
12 O 2.056738 -5.604520 -0.891884 0.000018 -0.000012 -0.000007
13 O -1.732142 -4.306576 0.257307 -0.000013 -0.000008 -0.000006
14 H -6.988764 1.584779 1.727352 -0.000011 0.000002 -0.000001
15 H -6.916763 -0.505541 -0.860684 -0.000007 -0.000003 0.000003
16 H -7.728927 2.713950 -1.369879 0.000001 0.000000 0.000002
17 H 0.250256 4.842796 1.409489 0.000003 -0.000017 0.000002
18 H 4.903866 5.219603 1.288797 -0.001193 -0.003028 -0.000471
19 H 7.538140 1.442025 0.447126 0.000000 0.000000 0.000000
20 H 5.446527 -2.713815 -0.239639 0.000000 0.000000 0.000000
21 H -2.511576 -2.737812 0.780004 0.000000 0.000000 0.000000
atom: 18 xyz: 3(+) wall time: 44231.7 date: Sun Nov 19 23:39:16 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C9H8O4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.62916E-07
Largest S eigenvalue : 7.78803E-06
Time after variat. SCF: 44238.3
Time prior to 1st pass: 44238.4
Total DFT energy = -648.178807723136
One electron energy = -2430.523852059251
Coulomb energy = 1088.051629516936
Exchange-Corr. energy = -85.539512996536
Nuclear repulsion energy = 779.832927815715
Numeric. integr. density = 93.999994384300
Total iterative time = 182.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -6.547644 1.439545 -0.279313 0.000023 -0.000000 -0.000016
2 C -3.834767 2.064251 -0.739381 0.000018 -0.000016 0.000013
3 O -3.016884 3.531555 -2.234235 -0.000007 0.000002 0.000008
4 O -2.319921 0.650078 0.849181 -0.000015 0.000018 -0.000013
5 C 0.297975 0.877867 0.664763 0.000007 -0.000011 0.000032
6 C 1.420018 3.205704 1.060986 -0.000001 0.000010 0.000051
7 C 4.026394 3.407081 0.981807 -0.000171 -0.000416 -0.000455
8 C 5.499968 1.287612 0.510594 -0.000027 -0.000056 0.000025
9 C 4.353410 -1.025975 0.129427 0.000021 -0.000018 0.000065
10 C 1.732017 -1.285224 0.205147 0.000002 -0.000003 0.000002
11 C 0.722777 -3.905811 -0.206318 0.000020 -0.000003 -0.000012
12 O 2.056738 -5.604520 -0.891884 -0.000001 0.000005 -0.000000
13 O -1.732142 -4.306576 0.257307 -0.000013 0.000002 -0.000004
14 H -6.988764 1.584779 1.727352 -0.000011 0.000002 -0.000002
15 H -6.916763 -0.505541 -0.860684 -0.000006 0.000000 0.000004
16 H -7.728927 2.713950 -1.369879 -0.000001 0.000001 0.000001
17 H 0.250256 4.842796 1.409489 -0.000003 0.000004 -0.000026
18 H 4.903866 5.229603 1.298797 0.000185 0.000474 0.000348
19 H 7.538140 1.442025 0.447126 0.000000 0.000000 0.000000
20 H 5.446527 -2.713815 -0.239639 0.000000 0.000000 0.000000
21 H -2.511576 -2.737812 0.780004 0.000000 0.000000 0.000000
atom: 18 xyz: 3(-) wall time: 44560.3 date: Sun Nov 19 23:44:45 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C9H8O4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.62080E-07
Largest S eigenvalue : 7.78482E-06
Time after variat. SCF: 44566.9
Time prior to 1st pass: 44567.0
Total DFT energy = -648.178807812197
One electron energy = -2430.543060480689
Coulomb energy = 1088.062069928464
Exchange-Corr. energy = -85.540079584981
Nuclear repulsion energy = 779.842262325010
Numeric. integr. density = 93.999994301778
Total iterative time = 177.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -6.547644 1.439545 -0.279313 0.000022 -0.000000 -0.000014
2 C -3.834767 2.064251 -0.739381 0.000011 -0.000005 -0.000001
3 O -3.016884 3.531555 -2.234235 -0.000004 0.000001 0.000013
4 O -2.319921 0.650078 0.849181 -0.000014 0.000009 0.000002
5 C 0.297975 0.877867 0.664763 -0.000018 0.000021 -0.000113
6 C 1.420018 3.205704 1.060986 0.000010 0.000003 -0.000029
7 C 4.026394 3.407081 0.981807 0.000169 0.000411 0.000460
8 C 5.499968 1.287612 0.510594 0.000031 0.000053 -0.000035
9 C 4.353410 -1.025975 0.129427 0.000016 0.000037 -0.000066
10 C 1.732017 -1.285224 0.205147 -0.000000 -0.000019 0.000018
11 C 0.722777 -3.905811 -0.206318 0.000014 -0.000010 0.000008
12 O 2.056738 -5.604520 -0.891884 0.000007 -0.000003 -0.000005
13 O -1.732142 -4.306576 0.257307 -0.000016 -0.000004 -0.000006
14 H -6.988764 1.584779 1.727352 -0.000011 0.000002 -0.000000
15 H -6.916763 -0.505541 -0.860684 -0.000007 -0.000002 0.000003
16 H -7.728927 2.713950 -1.369879 -0.000001 0.000001 0.000001
17 H 0.250256 4.842796 1.409489 -0.000000 -0.000014 0.000050
18 H 4.903866 5.229603 1.278797 -0.000187 -0.000469 -0.000336
19 H 7.538140 1.442025 0.447126 0.000000 0.000000 0.000000
20 H 5.446527 -2.713815 -0.239639 0.000000 0.000000 0.000000
21 H -2.511576 -2.737812 0.780004 0.000000 0.000000 0.000000
atom: 19 xyz: 1(+) wall time: 44892.6 date: Sun Nov 19 23:50:17 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C9H8O4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.62742E-07
Largest S eigenvalue : 7.78537E-06
Time after variat. SCF: 44899.3
Time prior to 1st pass: 44899.4
Total DFT energy = -648.178790619435
One electron energy = -2430.474310078084
Coulomb energy = 1088.024644479128
Exchange-Corr. energy = -85.537873663517
Nuclear repulsion energy = 779.808748643038
Numeric. integr. density = 93.999994155975
Total iterative time = 178.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -6.547644 1.439545 -0.279313 0.000024 0.000000 -0.000017
2 C -3.834767 2.064251 -0.739381 0.000033 -0.000018 0.000023
3 O -3.016884 3.531555 -2.234235 -0.000011 -0.000003 0.000013
4 O -2.319921 0.650078 0.849181 -0.000005 0.000021 -0.000030
5 C 0.297975 0.877867 0.664763 0.000021 0.000007 -0.000037
6 C 1.420018 3.205704 1.060986 -0.000018 0.000011 0.000018
7 C 4.026394 3.407081 0.981807 -0.000149 -0.000026 0.000008
8 C 5.499968 1.287612 0.510594 -0.003342 -0.000213 0.000089
9 C 4.353410 -1.025975 0.129427 -0.000104 0.000006 0.000008
10 C 1.732017 -1.285224 0.205147 -0.000015 -0.000015 0.000013
11 C 0.722777 -3.905811 -0.206318 0.000016 0.000025 0.000006
12 O 2.056738 -5.604520 -0.891884 0.000002 -0.000004 -0.000004
13 O -1.732142 -4.306576 0.257307 -0.000012 0.000006 -0.000006
14 H -6.988764 1.584779 1.727352 -0.000010 0.000002 -0.000005
15 H -6.916763 -0.505541 -0.860684 -0.000006 0.000002 0.000004
16 H -7.728927 2.713950 -1.369879 -0.000001 0.000001 0.000001
17 H 0.250256 4.842796 1.409489 0.000002 -0.000018 0.000009
18 H 4.903866 5.229603 1.288797 0.000010 0.000007 0.000003
19 H 7.548140 1.442025 0.447126 0.003564 0.000226 -0.000103
20 H 5.446527 -2.713815 -0.239639 0.000000 0.000000 0.000000
21 H -2.511576 -2.737812 0.780004 0.000000 0.000000 0.000000
atom: 19 xyz: 1(-) wall time: 45221.9 date: Sun Nov 19 23:55:47 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C9H8O4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.62185E-07
Largest S eigenvalue : 7.78745E-06
Time after variat. SCF: 45228.4
Time prior to 1st pass: 45228.5
Total DFT energy = -648.178790448387
One electron energy = -2430.593037875604
Coulomb energy = 1088.089280222365
Exchange-Corr. energy = -85.541742809791
Nuclear repulsion energy = 779.866710014643
Numeric. integr. density = 93.999994511435
Total iterative time = 180.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -6.547644 1.439545 -0.279313 0.000021 -0.000001 -0.000013
2 C -3.834767 2.064251 -0.739381 -0.000003 -0.000003 -0.000011
3 O -3.016884 3.531555 -2.234235 -0.000000 0.000007 0.000007
4 O -2.319921 0.650078 0.849181 -0.000026 0.000006 0.000018
5 C 0.297975 0.877867 0.664763 -0.000033 0.000003 -0.000044
6 C 1.420018 3.205704 1.060986 0.000027 0.000003 0.000004
7 C 4.026394 3.407081 0.981807 0.000152 0.000033 0.000004
8 C 5.499968 1.287612 0.510594 0.003456 0.000220 -0.000103
9 C 4.353410 -1.025975 0.129427 0.000140 0.000010 -0.000009
10 C 1.732017 -1.285224 0.205147 0.000017 -0.000009 0.000006
11 C 0.722777 -3.905811 -0.206318 0.000017 -0.000036 -0.000009
12 O 2.056738 -5.604520 -0.891884 0.000005 0.000005 -0.000002
13 O -1.732142 -4.306576 0.257307 -0.000017 -0.000008 -0.000005
14 H -6.988764 1.584779 1.727352 -0.000012 0.000002 0.000002
15 H -6.916763 -0.505541 -0.860684 -0.000007 -0.000003 0.000003
16 H -7.728927 2.713950 -1.369879 -0.000000 0.000001 0.000001
17 H 0.250256 4.842796 1.409489 -0.000005 0.000008 0.000014
18 H 4.903866 5.229603 1.288797 -0.000016 -0.000012 0.000004
19 H 7.528140 1.442025 0.447126 -0.003680 -0.000238 0.000116
20 H 5.446527 -2.713815 -0.239639 0.000000 0.000000 0.000000
21 H -2.511576 -2.737812 0.780004 0.000000 0.000000 0.000000
atom: 19 xyz: 2(+) wall time: 45554.8 date: Mon Nov 20 00:01:20 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C9H8O4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.62368E-07
Largest S eigenvalue : 7.78906E-06
Time after variat. SCF: 45561.3
Time prior to 1st pass: 45561.4
Total DFT energy = -648.178806561717
One electron energy = -2430.526573497013
Coulomb energy = 1088.053215154147
Exchange-Corr. energy = -85.539656405910
Nuclear repulsion energy = 779.834208187058
Numeric. integr. density = 93.999994255376
Total iterative time = 180.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -6.547644 1.439545 -0.279313 0.000023 -0.000000 -0.000016
2 C -3.834767 2.064251 -0.739381 0.000017 -0.000011 0.000007
3 O -3.016884 3.531555 -2.234235 -0.000006 0.000000 0.000012
4 O -2.319921 0.650078 0.849181 -0.000012 0.000017 -0.000006
5 C 0.297975 0.877867 0.664763 -0.000002 -0.000009 -0.000043
6 C 1.420018 3.205704 1.060986 0.000032 -0.000032 -0.000011
7 C 4.026394 3.407081 0.981807 0.000258 0.000072 0.000002
8 C 5.499968 1.287612 0.510594 -0.000217 -0.000598 -0.000038
9 C 4.353410 -1.025975 0.129427 -0.000277 0.000027 0.000011
10 C 1.732017 -1.285224 0.205147 -0.000026 -0.000051 -0.000011
11 C 0.722777 -3.905811 -0.206318 0.000002 0.000007 0.000002
12 O 2.056738 -5.604520 -0.891884 0.000008 -0.000004 -0.000005
13 O -1.732142 -4.306576 0.257307 -0.000019 -0.000006 -0.000004
14 H -6.988764 1.584779 1.727352 -0.000011 0.000002 -0.000001
15 H -6.916763 -0.505541 -0.860684 -0.000007 -0.000000 0.000004
16 H -7.728927 2.713950 -1.369879 -0.000000 0.000001 0.000002
17 H 0.250256 4.842796 1.409489 0.000014 -0.000007 0.000010
18 H 4.903866 5.229603 1.288797 -0.000009 0.000003 0.000011
19 H 7.538140 1.452025 0.447126 0.000238 0.000589 0.000055
20 H 5.446527 -2.713815 -0.239639 0.000000 0.000000 0.000000
21 H -2.511576 -2.737812 0.780004 0.000000 0.000000 0.000000
atom: 19 xyz: 2(-) wall time: 45886.8 date: Mon Nov 20 00:06:52 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C9H8O4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.62561E-07
Largest S eigenvalue : 7.78368E-06
Time after variat. SCF: 45893.3
Time prior to 1st pass: 45893.5
Total DFT energy = -648.178806537215
One electron energy = -2430.540358789713
Coulomb energy = 1088.060485409279
Exchange-Corr. energy = -85.539935821403
Nuclear repulsion energy = 779.841002664622
Numeric. integr. density = 93.999994432388
Total iterative time = 178.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -6.547644 1.439545 -0.279313 0.000022 -0.000000 -0.000015
2 C -3.834767 2.064251 -0.739381 0.000013 -0.000010 0.000004
3 O -3.016884 3.531555 -2.234235 -0.000005 0.000002 0.000009
4 O -2.319921 0.650078 0.849181 -0.000016 0.000010 -0.000005
5 C 0.297975 0.877867 0.664763 -0.000010 0.000020 -0.000038
6 C 1.420018 3.205704 1.060986 -0.000025 0.000046 0.000032
7 C 4.026394 3.407081 0.981807 -0.000255 -0.000066 0.000008
8 C 5.499968 1.287612 0.510594 0.000207 0.000595 0.000029
9 C 4.353410 -1.025975 0.129427 0.000316 -0.000009 -0.000012
10 C 1.732017 -1.285224 0.205147 0.000028 0.000028 0.000030
11 C 0.722777 -3.905811 -0.206318 0.000032 -0.000020 -0.000005
12 O 2.056738 -5.604520 -0.891884 -0.000001 0.000006 -0.000001
13 O -1.732142 -4.306576 0.257307 -0.000011 0.000003 -0.000006
14 H -6.988764 1.584779 1.727352 -0.000011 0.000002 -0.000000
15 H -6.916763 -0.505541 -0.860684 -0.000007 -0.000001 0.000003
16 H -7.728927 2.713950 -1.369879 -0.000001 0.000001 0.000001
17 H 0.250256 4.842796 1.409489 -0.000017 -0.000004 0.000013
18 H 4.903866 5.229603 1.288797 0.000003 -0.000009 -0.000005
19 H 7.538140 1.432025 0.447126 -0.000235 -0.000589 -0.000047
20 H 5.446527 -2.713815 -0.239639 0.000000 0.000000 0.000000
21 H -2.511576 -2.737812 0.780004 0.000000 0.000000 0.000000
atom: 19 xyz: 3(+) wall time: 46213.5 date: Mon Nov 20 00:12:18 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C9H8O4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.62216E-07
Largest S eigenvalue : 7.78639E-06
Time after variat. SCF: 46220.1
Time prior to 1st pass: 46220.2
Total DFT energy = -648.178808123455
One electron energy = -2430.534186735124
Coulomb energy = 1088.057255737541
Exchange-Corr. energy = -85.539852539581
Nuclear repulsion energy = 779.837975413708
Numeric. integr. density = 93.999994458939
Total iterative time = 178.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -6.547644 1.439545 -0.279313 0.000022 0.000000 -0.000015
2 C -3.834767 2.064251 -0.739381 0.000011 -0.000014 0.000008
3 O -3.016884 3.531555 -2.234235 -0.000003 0.000004 0.000008
4 O -2.319921 0.650078 0.849181 -0.000018 0.000016 -0.000016
5 C 0.297975 0.877867 0.664763 -0.000006 0.000002 -0.000044
6 C 1.420018 3.205704 1.060986 0.000015 -0.000013 0.000076
7 C 4.026394 3.407081 0.981807 0.000065 0.000007 0.000029
8 C 5.499968 1.287612 0.510594 0.000092 -0.000037 -0.000381
9 C 4.353410 -1.025975 0.129427 -0.000024 0.000015 0.000030
10 C 1.732017 -1.285224 0.205147 0.000002 -0.000034 0.000079
11 C 0.722777 -3.905811 -0.206318 0.000014 -0.000006 0.000002
12 O 2.056738 -5.604520 -0.891884 0.000004 -0.000001 -0.000002
13 O -1.732142 -4.306576 0.257307 -0.000017 -0.000004 -0.000008
14 H -6.988764 1.584779 1.727352 -0.000011 0.000002 -0.000001
15 H -6.916763 -0.505541 -0.860684 -0.000007 -0.000001 0.000003
16 H -7.728927 2.713950 -1.369879 -0.000001 0.000002 0.000001
17 H 0.250256 4.842796 1.409489 -0.000001 -0.000003 0.000013
18 H 4.903866 5.229603 1.288797 -0.000008 0.000005 -0.000031
19 H 7.538140 1.442025 0.457126 -0.000110 0.000051 0.000276
20 H 5.446527 -2.713815 -0.239639 0.000000 0.000000 0.000000
21 H -2.511576 -2.737812 0.780004 0.000000 0.000000 0.000000
atom: 19 xyz: 3(-) wall time: 46551.3 date: Mon Nov 20 00:17:56 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C9H8O4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.62767E-07
Largest S eigenvalue : 7.78646E-06
Time after variat. SCF: 46557.8
Time prior to 1st pass: 46557.9
Total DFT energy = -648.178808164305
One electron energy = -2430.532721978285
Coulomb energy = 1088.056444236891
Exchange-Corr. energy = -85.539739792373
Nuclear repulsion energy = 779.837209369462
Numeric. integr. density = 93.999994224603
Total iterative time = 180.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -6.547644 1.439545 -0.279313 0.000024 -0.000001 -0.000015
2 C -3.834767 2.064251 -0.739381 0.000018 -0.000004 -0.000000
3 O -3.016884 3.531555 -2.234235 -0.000009 -0.000002 0.000014
4 O -2.319921 0.650078 0.849181 -0.000011 0.000010 0.000008
5 C 0.297975 0.877867 0.664763 -0.000007 0.000010 -0.000037
6 C 1.420018 3.205704 1.060986 -0.000007 0.000028 -0.000054
7 C 4.026394 3.407081 0.981807 -0.000061 -0.000003 -0.000018
8 C 5.499968 1.287612 0.510594 -0.000104 0.000035 0.000373
9 C 4.353410 -1.025975 0.129427 0.000065 0.000003 -0.000031
10 C 1.732017 -1.285224 0.205147 0.000002 0.000011 -0.000060
11 C 0.722777 -3.905811 -0.206318 0.000024 -0.000010 -0.000006
12 O 2.056738 -5.604520 -0.891884 0.000002 0.000004 -0.000002
13 O -1.732142 -4.306576 0.257307 -0.000016 -0.000000 -0.000002
14 H -6.988764 1.584779 1.727352 -0.000011 0.000002 -0.000001
15 H -6.916763 -0.505541 -0.860684 -0.000007 -0.000001 0.000004
16 H -7.728927 2.713950 -1.369879 -0.000000 0.000001 0.000001
17 H 0.250256 4.842796 1.409489 -0.000003 -0.000008 0.000010
18 H 4.903866 5.229603 1.288797 0.000001 -0.000011 0.000038
19 H 7.538140 1.442025 0.437126 0.000117 -0.000052 -0.000270
20 H 5.446527 -2.713815 -0.239639 0.000000 0.000000 0.000000
21 H -2.511576 -2.737812 0.780004 0.000000 0.000000 0.000000
atom: 20 xyz: 1(+) wall time: 46889.5 date: Mon Nov 20 00:23:34 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C9H8O4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.61380E-07
Largest S eigenvalue : 7.78803E-06
Time after variat. SCF: 46896.2
Time prior to 1st pass: 46896.3
Total DFT energy = -648.178801956593
One electron energy = -2430.490794564606
Coulomb energy = 1088.035805718799
Exchange-Corr. energy = -85.538768983622
Nuclear repulsion energy = 779.814955872836
Numeric. integr. density = 93.999994382801
Total iterative time = 180.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -6.547644 1.439545 -0.279313 0.000023 0.000001 -0.000017
2 C -3.834767 2.064251 -0.739381 0.000022 -0.000016 0.000017
3 O -3.016884 3.531555 -2.234235 -0.000007 0.000001 0.000011
4 O -2.319921 0.650078 0.849181 -0.000030 0.000029 -0.000015
5 C 0.297975 0.877867 0.664763 -0.000043 -0.000001 -0.000034
6 C 1.420018 3.205704 1.060986 0.000002 -0.000005 0.000009
7 C 4.026394 3.407081 0.981807 -0.000022 -0.000028 0.000004
8 C 5.499968 1.287612 0.510594 0.000123 -0.000115 -0.000030
9 C 4.353410 -1.025975 0.129427 -0.001403 0.001265 0.000286
10 C 1.732017 -1.285224 0.205147 -0.000153 0.000255 0.000069
11 C 0.722777 -3.905811 -0.206318 -0.000031 0.000040 0.000018
12 O 2.056738 -5.604520 -0.891884 0.000039 -0.000025 -0.000012
13 O -1.732142 -4.306576 0.257307 0.000011 -0.000003 -0.000012
14 H -6.988764 1.584779 1.727352 -0.000010 0.000002 -0.000003
15 H -6.916763 -0.505541 -0.860684 -0.000007 -0.000000 0.000004
16 H -7.728927 2.713950 -1.369879 -0.000001 0.000001 0.000001
17 H 0.250256 4.842796 1.409489 0.000007 -0.000016 0.000008
18 H 4.903866 5.229603 1.288797 -0.000002 -0.000019 0.000000
19 H 7.538140 1.442025 0.447126 0.000006 0.000004 0.000002
20 H 5.456527 -2.713815 -0.239639 0.001481 -0.001376 -0.000314
21 H -2.511576 -2.737812 0.780004 0.000000 0.000000 0.000000
atom: 20 xyz: 1(-) wall time: 47216.4 date: Mon Nov 20 00:29:01 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C9H8O4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.63547E-07
Largest S eigenvalue : 7.78475E-06
Time after variat. SCF: 47222.9
Time prior to 1st pass: 47223.0
Total DFT energy = -648.178801408894
One electron energy = -2430.576289610127
Coulomb energy = 1088.077970077960
Exchange-Corr. energy = -85.540829853859
Nuclear repulsion energy = 779.860347977131
Numeric. integr. density = 93.999994298185
Total iterative time = 180.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -6.547644 1.439545 -0.279313 0.000023 -0.000001 -0.000014
2 C -3.834767 2.064251 -0.739381 0.000008 -0.000006 -0.000004
3 O -3.016884 3.531555 -2.234235 -0.000004 0.000002 0.000009
4 O -2.319921 0.650078 0.849181 0.000002 -0.000002 0.000003
5 C 0.297975 0.877867 0.664763 0.000031 0.000011 -0.000047
6 C 1.420018 3.205704 1.060986 0.000005 0.000020 0.000013
7 C 4.026394 3.407081 0.981807 0.000025 0.000034 0.000007
8 C 5.499968 1.287612 0.510594 -0.000120 0.000114 0.000021
9 C 4.353410 -1.025975 0.129427 0.001444 -0.001270 -0.000293
10 C 1.732017 -1.285224 0.205147 0.000155 -0.000281 -0.000050
11 C 0.722777 -3.905811 -0.206318 0.000065 -0.000051 -0.000020
12 O 2.056738 -5.604520 -0.891884 -0.000032 0.000026 0.000006
13 O -1.732142 -4.306576 0.257307 -0.000038 0.000002 0.000001
14 H -6.988764 1.584779 1.727352 -0.000012 0.000002 0.000000
15 H -6.916763 -0.505541 -0.860684 -0.000007 -0.000001 0.000004
16 H -7.728927 2.713950 -1.369879 0.000000 0.000002 0.000001
17 H 0.250256 4.842796 1.409489 -0.000010 0.000006 0.000015
18 H 4.903866 5.229603 1.288797 -0.000005 0.000013 0.000006
19 H 7.538140 1.442025 0.447126 -0.000014 -0.000006 0.000006
20 H 5.436527 -2.713815 -0.239639 -0.001506 0.001388 0.000329
21 H -2.511576 -2.737812 0.780004 0.000000 0.000000 0.000000
atom: 20 xyz: 2(+) wall time: 47549.8 date: Mon Nov 20 00:34:35 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C9H8O4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.63220E-07
Largest S eigenvalue : 7.78780E-06
Time after variat. SCF: 47556.3
Time prior to 1st pass: 47556.4
Total DFT energy = -648.178795588320
One electron energy = -2430.568486614409
Coulomb energy = 1088.075135117791
Exchange-Corr. energy = -85.541471238282
Nuclear repulsion energy = 779.856027146580
Numeric. integr. density = 93.999994300941
Total iterative time = 178.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -6.547644 1.439545 -0.279313 0.000021 -0.000002 -0.000016
2 C -3.834767 2.064251 -0.739381 0.000005 -0.000009 0.000004
3 O -3.016884 3.531555 -2.234235 -0.000003 0.000006 0.000006
4 O -2.319921 0.650078 0.849181 -0.000031 0.000019 0.000002
5 C 0.297975 0.877867 0.664763 -0.000008 -0.000020 -0.000058
6 C 1.420018 3.205704 1.060986 -0.000014 0.000015 0.000014
7 C 4.026394 3.407081 0.981807 -0.000003 -0.000033 -0.000015
8 C 5.499968 1.287612 0.510594 0.000157 -0.000168 -0.000050
9 C 4.353410 -1.025975 0.129427 0.001324 -0.002514 -0.000456
10 C 1.732017 -1.285224 0.205147 0.000012 0.000031 0.000009
11 C 0.722777 -3.905811 -0.206318 0.000002 0.000002 0.000010
12 O 2.056738 -5.604520 -0.891884 -0.000018 -0.000013 -0.000001
13 O -1.732142 -4.306576 0.257307 0.000004 -0.000003 -0.000012
14 H -6.988764 1.584779 1.727352 -0.000011 0.000002 -0.000000
15 H -6.916763 -0.505541 -0.860684 -0.000007 -0.000000 0.000004
16 H -7.728927 2.713950 -1.369879 -0.000000 0.000001 0.000002
17 H 0.250256 4.842796 1.409489 -0.000012 0.000011 0.000017
18 H 4.903866 5.229603 1.288797 0.000007 0.000001 0.000004
19 H 7.538140 1.442025 0.447126 -0.000009 0.000009 0.000014
20 H 5.446527 -2.703815 -0.239639 -0.001412 0.002660 0.000515
21 H -2.511576 -2.737812 0.780004 0.000000 0.000000 0.000000
atom: 20 xyz: 2(-) wall time: 47880.8 date: Mon Nov 20 00:40:06 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C9H8O4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.61710E-07
Largest S eigenvalue : 7.78496E-06
Time after variat. SCF: 47887.5
Time prior to 1st pass: 47887.7
Total DFT energy = -648.178795535797
One electron energy = -2430.498697579611
Coulomb energy = 1088.038694945918
Exchange-Corr. energy = -85.538136893752
Nuclear repulsion energy = 779.819343991647
Numeric. integr. density = 93.999994370589
Total iterative time = 171.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -6.547644 1.439545 -0.279313 0.000025 0.000001 -0.000015
2 C -3.834767 2.064251 -0.739381 0.000025 -0.000013 0.000008
3 O -3.016884 3.531555 -2.234235 -0.000008 -0.000002 0.000014
4 O -2.319921 0.650078 0.849181 0.000002 0.000009 -0.000013
5 C 0.297975 0.877867 0.664763 -0.000004 0.000031 -0.000023
6 C 1.420018 3.205704 1.060986 0.000019 -0.000000 0.000008
7 C 4.026394 3.407081 0.981807 0.000006 0.000040 0.000027
8 C 5.499968 1.287612 0.510594 -0.000152 0.000164 0.000040
9 C 4.353410 -1.025975 0.129427 -0.001240 0.002480 0.000439
10 C 1.732017 -1.285224 0.205147 -0.000012 -0.000055 0.000011
11 C 0.722777 -3.905811 -0.206318 0.000030 -0.000014 -0.000013
12 O 2.056738 -5.604520 -0.891884 0.000025 0.000015 -0.000005
13 O -1.732142 -4.306576 0.257307 -0.000034 0.000002 0.000002
14 H -6.988764 1.584779 1.727352 -0.000011 0.000002 -0.000002
15 H -6.916763 -0.505541 -0.860684 -0.000007 -0.000001 0.000004
16 H -7.728927 2.713950 -1.369879 -0.000001 0.000002 0.000001
17 H 0.250256 4.842796 1.409489 0.000008 -0.000021 0.000007
18 H 4.903866 5.229603 1.288797 -0.000013 -0.000006 0.000003
19 H 7.538140 1.442025 0.447126 0.000002 -0.000010 -0.000006
20 H 5.446527 -2.723815 -0.239639 0.001349 -0.002621 -0.000491
21 H -2.511576 -2.737812 0.780004 0.000000 0.000000 0.000000
atom: 20 xyz: 3(+) wall time: 48205.4 date: Mon Nov 20 00:45:30 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C9H8O4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.62842E-07
Largest S eigenvalue : 7.78581E-06
Time after variat. SCF: 48211.9
Time prior to 1st pass: 48212.1
Total DFT energy = -648.178807485502
One electron energy = -2430.541244125011
Coulomb energy = 1088.060982045971
Exchange-Corr. energy = -85.540167184812
Nuclear repulsion energy = 779.841621778351
Numeric. integr. density = 93.999993988574
Total iterative time = 180.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -6.547644 1.439545 -0.279313 0.000022 -0.000001 -0.000016
2 C -3.834767 2.064251 -0.739381 0.000014 -0.000012 0.000008
3 O -3.016884 3.531555 -2.234235 -0.000005 0.000004 0.000006
4 O -2.319921 0.650078 0.849181 -0.000020 0.000013 -0.000001
5 C 0.297975 0.877867 0.664763 -0.000001 -0.000014 0.000012
6 C 1.420018 3.205704 1.060986 0.000001 0.000013 0.000001
7 C 4.026394 3.407081 0.981807 0.000008 -0.000017 0.000075
8 C 5.499968 1.287612 0.510594 0.000024 -0.000043 0.000032
9 C 4.353410 -1.025975 0.129427 0.000305 -0.000435 -0.000494
10 C 1.732017 -1.285224 0.205147 0.000020 -0.000018 0.000050
11 C 0.722777 -3.905811 -0.206318 0.000010 -0.000001 -0.000039
12 O 2.056738 -5.604520 -0.891884 -0.000003 -0.000001 -0.000007
13 O -1.732142 -4.306576 0.257307 -0.000004 -0.000002 -0.000003
14 H -6.988764 1.584779 1.727352 -0.000011 0.000002 -0.000001
15 H -6.916763 -0.505541 -0.860684 -0.000007 -0.000001 0.000004
16 H -7.728927 2.713950 -1.369879 -0.000001 0.000001 0.000001
17 H 0.250256 4.842796 1.409489 -0.000006 0.000001 0.000008
18 H 4.903866 5.229603 1.288797 -0.000001 0.000001 0.000001
19 H 7.538140 1.442025 0.447126 -0.000008 0.000009 -0.000035
20 H 5.446527 -2.713815 -0.229639 -0.000330 0.000497 0.000389
21 H -2.511576 -2.737812 0.780004 0.000000 0.000000 0.000000
atom: 20 xyz: 3(-) wall time: 48531.2 date: Mon Nov 20 00:50:56 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C9H8O4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.62154E-07
Largest S eigenvalue : 7.78706E-06
Time after variat. SCF: 48537.8
Time prior to 1st pass: 48537.9
Total DFT energy = -648.178807531230
One electron energy = -2430.525658094117
Coulomb energy = 1088.052718320704
Exchange-Corr. energy = -85.539425277621
Nuclear repulsion energy = 779.833557519804
Numeric. integr. density = 93.999994690057
Total iterative time = 177.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -6.547644 1.439545 -0.279313 0.000023 0.000001 -0.000015
2 C -3.834767 2.064251 -0.739381 0.000015 -0.000009 0.000003
3 O -3.016884 3.531555 -2.234235 -0.000006 -0.000001 0.000014
4 O -2.319921 0.650078 0.849181 -0.000008 0.000014 -0.000010
5 C 0.297975 0.877867 0.664763 -0.000010 0.000025 -0.000093
6 C 1.420018 3.205704 1.060986 0.000006 0.000001 0.000021
7 C 4.026394 3.407081 0.981807 -0.000005 0.000022 -0.000064
8 C 5.499968 1.287612 0.510594 -0.000021 0.000039 -0.000042
9 C 4.353410 -1.025975 0.129427 -0.000274 0.000463 0.000500
10 C 1.732017 -1.285224 0.205147 -0.000018 -0.000005 -0.000031
11 C 0.722777 -3.905811 -0.206318 0.000023 -0.000011 0.000036
12 O 2.056738 -5.604520 -0.891884 0.000010 0.000004 0.000002
13 O -1.732142 -4.306576 0.257307 -0.000025 -0.000001 -0.000008
14 H -6.988764 1.584779 1.727352 -0.000011 0.000002 -0.000002
15 H -6.916763 -0.505541 -0.860684 -0.000007 -0.000001 0.000003
16 H -7.728927 2.713950 -1.369879 -0.000001 0.000001 0.000001
17 H 0.250256 4.842796 1.409489 0.000002 -0.000011 0.000015
18 H 4.903866 5.229603 1.288797 -0.000005 -0.000007 0.000005
19 H 7.538140 1.442025 0.447126 0.000001 -0.000011 0.000043
20 H 5.446527 -2.713815 -0.249639 0.000317 -0.000516 -0.000387
21 H -2.511576 -2.737812 0.780004 0.000000 0.000000 0.000000
atom: 21 xyz: 1(+) wall time: 48858.5 date: Mon Nov 20 00:56:23 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C9H8O4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.62509E-07
Largest S eigenvalue : 7.78218E-06
Time after variat. SCF: 48865.4
Time prior to 1st pass: 48865.5
Total DFT energy = -648.178801127337
One electron energy = -2430.568988088316
Coulomb energy = 1088.070938383706
Exchange-Corr. energy = -85.540638446179
Nuclear repulsion energy = 779.859887023453
Numeric. integr. density = 93.999994836633
Total iterative time = 175.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -6.547644 1.439545 -0.279313 0.000024 -0.000000 -0.000011
2 C -3.834767 2.064251 -0.739381 0.000047 0.000007 0.000012
3 O -3.016884 3.531555 -2.234235 -0.000018 -0.000004 0.000013
4 O -2.319921 0.650078 0.849181 -0.000088 0.000034 -0.000020
5 C 0.297975 0.877867 0.664763 0.000011 -0.000048 -0.000038
6 C 1.420018 3.205704 1.060986 -0.000017 -0.000002 0.000012
7 C 4.026394 3.407081 0.981807 0.000001 0.000004 0.000005
8 C 5.499968 1.287612 0.510594 0.000008 0.000007 -0.000003
9 C 4.353410 -1.025975 0.129427 0.000006 0.000016 -0.000001
10 C 1.732017 -1.285224 0.205147 0.000001 -0.000024 0.000003
11 C 0.722777 -3.905811 -0.206318 -0.000283 0.000468 0.000159
12 O 2.056738 -5.604520 -0.891884 -0.000061 -0.000051 0.000017
13 O -1.732142 -4.306576 0.257307 -0.001143 0.001255 0.000498
14 H -6.988764 1.584779 1.727352 -0.000011 0.000005 -0.000003
15 H -6.916763 -0.505541 -0.860684 -0.000015 0.000002 -0.000003
16 H -7.728927 2.713950 -1.369879 -0.000002 -0.000004 0.000001
17 H 0.250256 4.842796 1.409489 0.000002 -0.000008 0.000011
18 H 4.903866 5.229603 1.288797 -0.000003 -0.000003 0.000003
19 H 7.538140 1.442025 0.447126 0.000000 0.000001 0.000004
20 H 5.446527 -2.713815 -0.239639 -0.000004 -0.000010 0.000003
21 H -2.501576 -2.737812 0.780004 0.001543 -0.001647 -0.000663
atom: 21 xyz: 1(-) wall time: 49187.4 date: Mon Nov 20 01:01:52 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C9H8O4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.62415E-07
Largest S eigenvalue : 7.79066E-06
Time after variat. SCF: 49194.1
Time prior to 1st pass: 49194.2
Total DFT energy = -648.178800814132
One electron energy = -2430.497929720287
Coulomb energy = 1088.042731506870
Exchange-Corr. energy = -85.538956745661
Nuclear repulsion energy = 779.815354144947
Numeric. integr. density = 93.999993890964
Total iterative time = 177.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -6.547644 1.439545 -0.279313 0.000022 -0.000000 -0.000020
2 C -3.834767 2.064251 -0.739381 -0.000018 -0.000029 0.000000
3 O -3.016884 3.531555 -2.234235 0.000006 0.000007 0.000007
4 O -2.319921 0.650078 0.849181 0.000059 -0.000007 0.000008
5 C 0.297975 0.877867 0.664763 -0.000022 0.000057 -0.000044
6 C 1.420018 3.205704 1.060986 0.000024 0.000015 0.000009
7 C 4.026394 3.407081 0.981807 0.000003 0.000002 0.000006
8 C 5.499968 1.287612 0.510594 -0.000004 -0.000009 -0.000007
9 C 4.353410 -1.025975 0.129427 0.000031 0.000002 -0.000000
10 C 1.732017 -1.285224 0.205147 0.000002 0.000001 0.000016
11 C 0.722777 -3.905811 -0.206318 0.000310 -0.000476 -0.000159
12 O 2.056738 -5.604520 -0.891884 0.000067 0.000052 -0.000022
13 O -1.732142 -4.306576 0.257307 0.001124 -0.001240 -0.000503
14 H -6.988764 1.584779 1.727352 -0.000011 -0.000001 0.000001
15 H -6.916763 -0.505541 -0.860684 0.000002 -0.000004 0.000010
16 H -7.728927 2.713950 -1.369879 0.000001 0.000006 0.000001
17 H 0.250256 4.842796 1.409489 -0.000007 -0.000002 0.000012
18 H 4.903866 5.229603 1.288797 -0.000003 -0.000002 0.000004
19 H 7.538140 1.442025 0.447126 -0.000007 -0.000002 0.000004
20 H 5.446527 -2.713815 -0.239639 -0.000015 -0.000001 0.000005
21 H -2.521576 -2.737812 0.780004 -0.001565 0.001631 0.000669
atom: 21 xyz: 2(+) wall time: 49511.8 date: Mon Nov 20 01:07:17 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C9H8O4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.62403E-07
Largest S eigenvalue : 7.78263E-06
Time after variat. SCF: 49518.6
Time prior to 1st pass: 49518.7
Total DFT energy = -648.178789626686
One electron energy = -2430.524414047378
Coulomb energy = 1088.051945232389
Exchange-Corr. energy = -85.538379995842
Nuclear repulsion energy = 779.832059184146
Numeric. integr. density = 93.999993352229
Total iterative time = 181.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -6.547644 1.439545 -0.279313 0.000015 -0.000001 -0.000019
2 C -3.834767 2.064251 -0.739381 0.000138 -0.000114 0.000152
3 O -3.016884 3.531555 -2.234235 -0.000008 0.000054 -0.000057
4 O -2.319921 0.650078 0.849181 -0.000023 0.000060 -0.000081
5 C 0.297975 0.877867 0.664763 -0.000168 -0.000011 -0.000040
6 C 1.420018 3.205704 1.060986 0.000018 0.000006 0.000007
7 C 4.026394 3.407081 0.981807 -0.000002 0.000009 0.000008
8 C 5.499968 1.287612 0.510594 0.000009 -0.000018 -0.000010
9 C 4.353410 -1.025975 0.129427 0.000018 -0.000017 -0.000004
10 C 1.732017 -1.285224 0.205147 -0.000026 -0.000018 0.000020
11 C 0.722777 -3.905811 -0.206318 0.000211 0.000088 -0.000011
12 O 2.056738 -5.604520 -0.891884 -0.000108 0.000062 0.000021
13 O -1.732142 -4.306576 0.257307 0.001568 -0.003697 -0.001163
14 H -6.988764 1.584779 1.727352 -0.000009 0.000003 -0.000006
15 H -6.916763 -0.505541 -0.860684 -0.000006 0.000007 0.000004
16 H -7.728927 2.713950 -1.369879 -0.000004 0.000001 0.000002
17 H 0.250256 4.842796 1.409489 -0.000006 -0.000005 0.000011
18 H 4.903866 5.229603 1.288797 0.000004 0.000006 0.000005
19 H 7.538140 1.442025 0.447126 0.000001 -0.000001 0.000004
20 H 5.446527 -2.713815 -0.239639 -0.000007 0.000005 0.000007
21 H -2.511576 -2.727812 0.780004 -0.001612 0.003582 0.001149
atom: 21 xyz: 2(-) wall time: 49841.9 date: Mon Nov 20 01:12:47 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C9H8O4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.62521E-07
Largest S eigenvalue : 7.79025E-06
Time after variat. SCF: 49848.6
Time prior to 1st pass: 49848.7
Total DFT energy = -648.178789414629
One electron energy = -2430.542889949437
Coulomb energy = 1088.061912941249
Exchange-Corr. energy = -85.541239972972
Nuclear repulsion energy = 779.843427566530
Numeric. integr. density = 93.999995264800
Total iterative time = 179.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -6.547644 1.439545 -0.279313 0.000031 0.000000 -0.000012
2 C -3.834767 2.064251 -0.739381 -0.000106 0.000092 -0.000137
3 O -3.016884 3.531555 -2.234235 -0.000004 -0.000050 0.000076
4 O -2.319921 0.650078 0.849181 -0.000006 -0.000029 0.000068
5 C 0.297975 0.877867 0.664763 0.000155 0.000021 -0.000041
6 C 1.420018 3.205704 1.060986 -0.000011 0.000008 0.000015
7 C 4.026394 3.407081 0.981807 0.000005 -0.000003 0.000004
8 C 5.499968 1.287612 0.510594 -0.000005 0.000016 -0.000000
9 C 4.353410 -1.025975 0.129427 0.000019 0.000035 0.000003
10 C 1.732017 -1.285224 0.205147 0.000029 -0.000004 -0.000001
11 C 0.722777 -3.905811 -0.206318 -0.000175 -0.000099 0.000007
12 O 2.056738 -5.604520 -0.891884 0.000115 -0.000061 -0.000026
13 O -1.732142 -4.306576 0.257307 -0.001672 0.003802 0.001204
14 H -6.988764 1.584779 1.727352 -0.000013 0.000001 0.000004
15 H -6.916763 -0.505541 -0.860684 -0.000007 -0.000008 0.000003
16 H -7.728927 2.713950 -1.369879 0.000003 0.000001 0.000001
17 H 0.250256 4.842796 1.409489 0.000003 -0.000005 0.000012
18 H 4.903866 5.229603 1.288797 -0.000010 -0.000012 0.000002
19 H 7.538140 1.442025 0.447126 -0.000009 -0.000001 0.000004
20 H 5.446527 -2.713815 -0.239639 -0.000011 -0.000016 0.000002
21 H -2.511576 -2.747812 0.780004 0.001668 -0.003687 -0.001185
atom: 21 xyz: 3(+) wall time: 50172.8 date: Mon Nov 20 01:18:18 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C9H8O4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.62436E-07
Largest S eigenvalue : 7.79150E-06
Time after variat. SCF: 50179.4
Time prior to 1st pass: 50179.5
Total DFT energy = -648.178806357984
One electron energy = -2430.514738808424
Coulomb energy = 1088.048526115580
Exchange-Corr. energy = -85.539110652240
Nuclear repulsion energy = 779.826516987100
Numeric. integr. density = 93.999994364711
Total iterative time = 175.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -6.547644 1.439545 -0.279313 0.000022 0.000002 -0.000016
2 C -3.834767 2.064251 -0.739381 0.000037 0.000007 0.000019
3 O -3.016884 3.531555 -2.234235 -0.000011 0.000010 -0.000002
4 O -2.319921 0.650078 0.849181 -0.000027 -0.000014 -0.000051
5 C 0.297975 0.877867 0.664763 -0.000015 0.000012 -0.000031
6 C 1.420018 3.205704 1.060986 0.000006 0.000007 0.000011
7 C 4.026394 3.407081 0.981807 0.000002 0.000003 0.000006
8 C 5.499968 1.287612 0.510594 0.000001 -0.000003 -0.000003
9 C 4.353410 -1.025975 0.129427 0.000021 0.000003 -0.000007
10 C 1.732017 -1.285224 0.205147 -0.000010 -0.000002 0.000005
11 C 0.722777 -3.905811 -0.206318 0.000102 -0.000090 -0.000097
12 O 2.056738 -5.604520 -0.891884 0.000015 0.000011 0.000068
13 O -1.732142 -4.306576 0.257307 0.000581 -0.001106 -0.000533
14 H -6.988764 1.584779 1.727352 -0.000010 -0.000001 -0.000001
15 H -6.916763 -0.505541 -0.860684 -0.000013 0.000000 0.000006
16 H -7.728927 2.713950 -1.369879 -0.000000 0.000000 -0.000001
17 H 0.250256 4.842796 1.409489 -0.000003 -0.000004 0.000012
18 H 4.903866 5.229603 1.288797 -0.000003 -0.000002 0.000003
19 H 7.538140 1.442025 0.447126 -0.000004 -0.000001 0.000004
20 H 5.446527 -2.713815 -0.239639 -0.000010 -0.000003 0.000005
21 H -2.511576 -2.737812 0.790004 -0.000681 0.001172 0.000601
atom: 21 xyz: 3(-) wall time: 50499.6 date: Mon Nov 20 01:23:44 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C9H8O4 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.62488E-07
Largest S eigenvalue : 7.78135E-06
Time after variat. SCF: 50506.3
Time prior to 1st pass: 50506.4
Total DFT energy = -648.178806566866
One electron energy = -2430.552135937050
Coulomb energy = 1088.065210708573
Exchange-Corr. energy = -85.540490719180
Nuclear repulsion energy = 779.848609380791
Numeric. integr. density = 93.999994273305
Total iterative time = 177.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -6.547644 1.439545 -0.279313 0.000024 -0.000003 -0.000015
2 C -3.834767 2.064251 -0.739381 -0.000008 -0.000028 -0.000009
3 O -3.016884 3.531555 -2.234235 -0.000001 -0.000008 0.000023
4 O -2.319921 0.650078 0.849181 -0.000001 0.000041 0.000040
5 C 0.297975 0.877867 0.664763 0.000005 -0.000001 -0.000051
6 C 1.420018 3.205704 1.060986 0.000001 0.000007 0.000011
7 C 4.026394 3.407081 0.981807 0.000001 0.000003 0.000005
8 C 5.499968 1.287612 0.510594 0.000004 0.000001 -0.000006
9 C 4.353410 -1.025975 0.129427 0.000016 0.000016 0.000006
10 C 1.732017 -1.285224 0.205147 0.000013 -0.000019 0.000014
11 C 0.722777 -3.905811 -0.206318 -0.000073 0.000079 0.000095
12 O 2.056738 -5.604520 -0.891884 -0.000008 -0.000010 -0.000074
13 O -1.732142 -4.306576 0.257307 -0.000607 0.001101 0.000506
14 H -6.988764 1.584779 1.727352 -0.000013 0.000005 -0.000001
15 H -6.916763 -0.505541 -0.860684 -0.000001 -0.000001 0.000001
16 H -7.728927 2.713950 -1.369879 -0.000001 0.000002 0.000003
17 H 0.250256 4.842796 1.409489 -0.000001 -0.000007 0.000011
18 H 4.903866 5.229603 1.288797 -0.000003 -0.000004 0.000003
19 H 7.538140 1.442025 0.447126 -0.000004 -0.000000 0.000004
20 H 5.446527 -2.713815 -0.239639 -0.000008 -0.000008 0.000004
21 H -2.511576 -2.737812 0.770004 0.000663 -0.001165 -0.000571
finite difference hessian delta = 1.00000000000000002E-002
1 2 3 4 5 6 7 8
1 0.5114 -0.0344 0.0257 -0.2061 -0.0222 0.0149 -0.0117 -0.0137
2 -0.0344 0.5641 -0.0314 -0.0219 -0.0872 -0.0047 -0.0312 0.0018
3 0.0257 -0.0314 0.5757 0.0179 -0.0045 -0.0864 0.0308 0.0249
4 -0.2061 -0.0219 0.0179 0.6502 0.1838 -0.1659 -0.2272 -0.1850
5 -0.0222 -0.0872 -0.0045 0.1838 0.5615 -0.3346 -0.1798 -0.3850
6 0.0149 -0.0047 -0.0864 -0.1659 -0.3346 0.5683 0.1809 0.3107
7 -0.0117 -0.0312 0.0308 -0.2272 -0.1798 0.1809 0.2147 0.1940
8 -0.0137 0.0018 0.0249 -0.1850 -0.3850 0.3107 0.1940 0.4143
9 0.0119 0.0233 0.0046 0.1861 0.3091 -0.3957 -0.1904 -0.3896
10 -0.0403 0.0253 -0.0284 -0.1393 -0.0037 -0.0061 0.0322 0.0261
11 0.0025 0.0080 0.0025 0.0119 -0.0983 0.0449 0.0177 -0.0363
12 -0.0060 0.0039 0.0050 -0.0252 0.0384 -0.0968 -0.0151 0.0674
13 0.0042 0.0008 -0.0014 -0.0572 0.0350 -0.0330 0.0005 -0.0177
14 0.0019 0.0009 0.0047 0.0209 0.0119 -0.0177 -0.0018 -0.0054
15 -0.0009 0.0042 -0.0007 -0.0214 -0.0129 0.0102 0.0006 -0.0002
16 -0.0005 0.0009 0.0001 0.0012 -0.0061 -0.0012 -0.0022 0.0024
17 -0.0002 -0.0001 0.0006 -0.0004 0.0015 -0.0021 0.0007 -0.0004
18 -0.0001 -0.0002 0.0001 -0.0010 0.0017 -0.0021 -0.0029 -0.0011
19 -0.0004 -0.0001 0.0001 -0.0022 -0.0030 0.0051 0.0034 0.0026
20 -0.0001 0.0002 -0.0006 0.0022 -0.0032 0.0042 -0.0003 0.0004
21 0.0002 -0.0004 -0.0001 0.0014 0.0030 -0.0023 -0.0015 -0.0011
22 0.0000 0.0001 -0.0003 0.0033 -0.0023 0.0026 -0.0007 -0.0005
23 0.0002 0.0004 0.0002 0.0001 0.0004 0.0003 0.0009 -0.0008
24 0.0000 0.0001 0.0001 -0.0006 0.0004 -0.0004 0.0005 -0.0002
25 0.0001 0.0003 0.0001 -0.0008 0.0004 -0.0020 -0.0011 0.0007
26 0.0002 -0.0001 0.0007 -0.0020 0.0015 -0.0055 0.0001 0.0009
27 -0.0001 -0.0003 0.0002 0.0013 -0.0003 -0.0003 0.0000 0.0006
28 -0.0008 0.0004 -0.0013 0.0006 -0.0063 0.0107 0.0027 0.0024
29 -0.0000 -0.0001 -0.0011 -0.0010 -0.0010 0.0040 -0.0008 0.0002
30 -0.0000 -0.0000 -0.0001 -0.0017 0.0032 -0.0029 -0.0008 -0.0015
31 -0.0000 0.0003 0.0005 -0.0013 0.0044 -0.0051 -0.0016 -0.0028
32 -0.0008 0.0002 -0.0002 0.0058 -0.0048 0.0047 -0.0013 0.0017
33 -0.0002 -0.0001 -0.0005 0.0014 -0.0028 0.0042 0.0000 0.0005
34 -0.0000 -0.0002 -0.0003 0.0024 -0.0028 0.0040 0.0001 0.0007
35 0.0004 0.0001 0.0004 -0.0045 0.0035 -0.0049 0.0010 -0.0006
36 0.0001 0.0001 0.0003 -0.0017 0.0019 -0.0028 0.0002 -0.0002
37 -0.0001 -0.0005 -0.0005 0.0006 -0.0032 0.0040 0.0012 0.0014
38 0.0007 -0.0000 0.0002 -0.0077 0.0043 -0.0086 0.0006 -0.0026
39 0.0003 -0.0001 0.0003 -0.0028 0.0018 -0.0043 -0.0000 -0.0014
40 -0.0603 0.0077 0.0552 -0.0021 0.0035 0.0382 -0.0054 -0.0040
41 0.0075 -0.0417 -0.0182 -0.0027 -0.0019 0.0090 -0.0031 -0.0012
42 0.0563 -0.0195 -0.3066 0.0018 0.0055 -0.0095 0.0002 -0.0024
43 -0.0549 -0.0454 -0.0165 -0.0021 -0.0367 -0.0103 -0.0040 0.0028
44 -0.0436 -0.2856 -0.0737 -0.0032 -0.0119 0.0042 -0.0004 0.0029
45 -0.0156 -0.0724 -0.0612 0.0011 0.0063 0.0011 0.0027 -0.0002
46 -0.1398 0.0985 -0.0828 -0.0176 0.0230 -0.0196 0.0043 -0.0008
47 0.1044 -0.1579 0.0957 -0.0044 0.0050 -0.0067 -0.0006 -0.0004
48 -0.0877 0.0958 -0.1289 0.0023 -0.0064 0.0023 0.0009 0.0001
49 0.0002 0.0002 0.0001 -0.0006 0.0001 -0.0016 -0.0014 -0.0009
50 -0.0001 -0.0002 -0.0003 -0.0014 -0.0016 0.0006 0.0012 0.0016
51 -0.0001 0.0004 -0.0002 -0.0010 -0.0037 0.0034 0.0009 0.0017
52 -0.0001 0.0001 -0.0002 0.0009 -0.0013 0.0018 0.0000 0.0004
53 0.0000 -0.0001 -0.0002 0.0010 -0.0011 0.0017 -0.0001 0.0002
54 0.0000 -0.0000 -0.0001 0.0003 -0.0006 0.0007 -0.0001 0.0000
55 0.0002 0.0001 -0.0002 0.0018 -0.0007 0.0017 -0.0005 -0.0005
56 0.0000 0.0000 -0.0001 0.0002 -0.0001 0.0001 -0.0000 -0.0001
57 -0.0001 0.0001 0.0000 -0.0003 -0.0005 0.0004 0.0003 0.0003
58 -0.0000 0.0001 -0.0002 0.0007 -0.0005 0.0011 -0.0002 -0.0001
59 -0.0002 -0.0001 -0.0000 -0.0010 0.0002 -0.0002 0.0003 0.0004
60 -0.0000 -0.0001 -0.0000 -0.0001 -0.0002 0.0003 0.0000 0.0002
61 0.0001 -0.0000 0.0004 0.0032 0.0018 0.0006 -0.0012 -0.0006
62 -0.0008 -0.0001 -0.0004 0.0122 -0.0103 0.0145 -0.0002 0.0052
63 -0.0001 0.0002 -0.0000 0.0022 0.0017 0.0014 -0.0005 0.0009
9 10 11 12 13 14 15 16
1 0.0119 -0.0403 0.0025 -0.0060 0.0042 0.0019 -0.0009 -0.0005
2 0.0233 0.0253 0.0080 0.0039 0.0008 0.0009 0.0042 0.0009
3 0.0046 -0.0284 0.0025 0.0050 -0.0014 0.0047 -0.0007 0.0001
4 0.1861 -0.1393 0.0119 -0.0252 -0.0572 0.0209 -0.0214 0.0012
5 0.3091 -0.0037 -0.0983 0.0384 0.0350 0.0119 -0.0129 -0.0061
6 -0.3957 -0.0061 0.0449 -0.0968 -0.0330 -0.0177 0.0102 -0.0012
7 -0.1904 0.0322 0.0177 -0.0151 0.0005 -0.0018 0.0006 -0.0022
8 -0.3896 0.0261 -0.0363 0.0674 -0.0177 -0.0054 -0.0002 0.0024
9 0.4331 -0.0266 0.0660 -0.0469 0.0171 0.0026 -0.0032 -0.0020
10 -0.0266 0.4651 -0.0183 0.0367 -0.2155 -0.0250 0.0224 -0.0452
11 0.0660 -0.0183 0.2365 -0.1195 -0.0152 -0.1022 0.0131 -0.0414
12 -0.0469 0.0367 -0.1195 0.1848 0.0155 0.0176 -0.0655 -0.0041
13 0.0171 -0.2155 -0.0152 0.0155 0.6191 0.0005 -0.0096 -0.1477
14 0.0026 -0.0250 -0.1022 0.0176 0.0005 0.7076 0.0840 -0.0289
15 -0.0032 0.0224 0.0131 -0.0655 -0.0096 0.0840 0.1831 0.0006
16 -0.0020 -0.0452 -0.0414 -0.0041 -0.1477 -0.0289 0.0006 0.7329
17 -0.0018 -0.0130 0.0026 0.0043 -0.1092 -0.3044 -0.0417 -0.0282
18 -0.0009 0.0033 0.0027 0.0072 -0.0194 -0.0441 -0.0726 -0.0304
19 -0.0036 0.0024 0.0024 0.0009 -0.0260 -0.0899 -0.0185 -0.3561
20 0.0001 -0.0039 -0.0049 -0.0069 -0.0273 0.0267 0.0074 -0.0544
21 0.0010 0.0007 -0.0035 0.0080 -0.0044 0.0084 0.0049 0.0030
22 0.0004 -0.0015 0.0011 -0.0030 0.0029 0.0040 0.0009 -0.0382
23 0.0006 0.0018 0.0011 0.0008 0.0006 -0.0618 -0.0123 0.0706
24 0.0003 0.0004 0.0002 -0.0005 -0.0005 -0.0109 -0.0075 0.0164
25 -0.0003 -0.0017 -0.0014 0.0012 -0.0369 0.0754 0.0180 -0.0396
26 -0.0001 0.0031 -0.0079 0.0027 0.0193 0.0442 0.0069 -0.0269
27 -0.0003 -0.0002 -0.0024 0.0076 0.0055 0.0034 0.0040 -0.0038
28 -0.0025 -0.0427 0.0357 0.0034 -0.1685 0.0493 0.0104 0.0574
29 0.0003 0.0101 0.0137 -0.0062 0.1048 -0.2617 -0.0342 -0.0176
30 0.0017 0.0060 -0.0005 0.0036 0.0256 -0.0356 -0.0707 -0.0075
31 0.0031 -0.0088 -0.0150 0.0009 0.0329 0.0147 0.0006 -0.0013
32 -0.0017 -0.0141 -0.0006 -0.0009 0.0103 -0.0247 -0.0062 0.0030
33 -0.0013 -0.0011 0.0045 -0.0066 0.0016 -0.0068 -0.0014 0.0002
34 -0.0011 0.0023 0.0063 -0.0029 -0.0013 -0.0010 0.0002 0.0005
35 0.0012 0.0039 -0.0024 0.0035 -0.0161 0.0003 -0.0000 0.0011
36 0.0007 0.0005 -0.0025 0.0025 -0.0044 -0.0004 0.0025 0.0005
37 -0.0017 0.0111 0.0107 -0.0016 -0.0159 0.0026 0.0013 0.0015
38 0.0038 0.0057 -0.0214 0.0026 0.0026 0.0038 0.0007 0.0004
39 0.0020 0.0000 -0.0036 0.0061 0.0018 0.0010 -0.0007 0.0006
40 -0.0023 -0.0001 0.0004 -0.0038 -0.0000 -0.0004 -0.0004 -0.0000
41 -0.0003 0.0010 -0.0003 0.0005 -0.0000 -0.0000 -0.0001 0.0000
42 0.0024 -0.0007 -0.0015 0.0025 0.0008 0.0003 0.0003 -0.0002
43 0.0036 -0.0006 0.0029 -0.0005 -0.0002 0.0008 0.0006 0.0001
44 -0.0018 0.0004 0.0018 -0.0014 -0.0007 -0.0002 0.0001 0.0004
45 -0.0022 -0.0010 0.0007 -0.0007 -0.0000 -0.0000 -0.0001 0.0000
46 0.0003 -0.0091 -0.0009 0.0009 0.0013 0.0007 -0.0010 -0.0002
47 -0.0003 -0.0017 -0.0002 0.0008 -0.0007 0.0010 0.0001 -0.0001
48 -0.0005 0.0006 0.0009 0.0005 0.0005 0.0003 0.0007 0.0003
49 -0.0002 0.0022 0.0011 0.0003 0.0097 -0.0101 -0.0022 -0.1505
50 -0.0003 -0.0002 0.0030 0.0016 0.0194 -0.0203 -0.0054 0.1303
51 -0.0016 -0.0017 0.0018 -0.0055 0.0036 -0.0042 0.0029 0.0287
52 -0.0005 -0.0017 -0.0010 -0.0014 -0.0036 -0.0006 0.0005 -0.0101
53 -0.0004 0.0005 0.0010 -0.0015 0.0017 -0.0010 -0.0015 -0.0005
54 -0.0002 -0.0000 0.0004 -0.0008 0.0012 -0.0016 0.0072 -0.0005
55 0.0003 0.0011 0.0007 -0.0024 0.0027 0.0002 0.0004 -0.0023
56 0.0002 0.0002 0.0004 -0.0000 0.0004 -0.0014 -0.0002 0.0029
57 -0.0003 -0.0004 0.0003 -0.0012 0.0001 -0.0004 -0.0003 0.0011
58 0.0001 -0.0016 0.0015 -0.0009 -0.0037 -0.0006 0.0007 -0.0001
59 -0.0004 -0.0016 0.0005 0.0008 -0.0002 -0.0025 -0.0018 -0.0016
60 -0.0004 -0.0006 -0.0001 0.0005 0.0005 -0.0020 0.0053 -0.0003
61 0.0003 -0.0074 0.0021 -0.0014 0.0017 -0.0053 0.0003 -0.0020
62 -0.0066 -0.0009 0.0045 -0.0074 -0.0161 -0.0016 0.0001 0.0014
63 -0.0012 -0.0013 -0.0027 -0.0046 -0.0010 0.0007 0.0010 0.0003
17 18 19 20 21 22 23 24
1 -0.0002 -0.0001 -0.0004 -0.0001 0.0002 0.0000 0.0002 0.0000
2 -0.0001 -0.0002 -0.0001 0.0002 -0.0004 0.0001 0.0004 0.0001
3 0.0006 0.0001 0.0001 -0.0006 -0.0001 -0.0003 0.0002 0.0001
4 -0.0004 -0.0010 -0.0022 0.0022 0.0014 0.0033 0.0001 -0.0006
5 0.0015 0.0017 -0.0030 -0.0032 0.0030 -0.0023 0.0004 0.0004
6 -0.0021 -0.0021 0.0051 0.0042 -0.0023 0.0026 0.0003 -0.0004
7 0.0007 -0.0029 0.0034 -0.0003 -0.0015 -0.0007 0.0009 0.0005
8 -0.0004 -0.0011 0.0026 0.0004 -0.0011 -0.0005 -0.0008 -0.0002
9 -0.0018 -0.0009 -0.0036 0.0001 0.0010 0.0004 0.0006 0.0003
10 -0.0130 0.0033 0.0024 -0.0039 0.0007 -0.0015 0.0018 0.0004
11 0.0026 0.0027 0.0024 -0.0049 -0.0035 0.0011 0.0011 0.0002
12 0.0043 0.0072 0.0009 -0.0069 0.0080 -0.0030 0.0008 -0.0005
13 -0.1092 -0.0194 -0.0260 -0.0273 -0.0044 0.0029 0.0006 -0.0005
14 -0.3044 -0.0441 -0.0899 0.0267 0.0084 0.0040 -0.0618 -0.0109
15 -0.0417 -0.0726 -0.0185 0.0074 0.0049 0.0009 -0.0123 -0.0075
16 -0.0282 -0.0304 -0.3561 -0.0544 0.0030 -0.0382 0.0706 0.0164
17 0.7143 0.1112 0.0169 -0.1330 -0.0141 0.0219 0.0433 0.0059
18 0.1112 0.1516 0.0153 -0.0110 -0.0640 0.0067 0.0032 0.0075
19 0.0169 0.0153 0.7069 0.0288 -0.0202 -0.2026 0.0616 0.0182
20 -0.1330 -0.0110 0.0288 0.7201 0.1093 0.1308 -0.2683 -0.0450
21 -0.0141 -0.0640 -0.0202 0.1093 0.1607 0.0311 -0.0418 -0.0727
22 0.0219 0.0067 -0.2026 0.1308 0.0311 0.7577 0.0151 -0.0262
23 0.0433 0.0032 0.0616 -0.2683 -0.0418 0.0151 0.6758 0.1016
24 0.0059 0.0075 0.0182 -0.0450 -0.0727 -0.0262 0.1016 0.1546
25 -0.0293 -0.0039 0.0663 -0.0138 -0.0055 -0.1773 -0.0562 -0.0057
26 -0.0187 -0.0019 0.0370 -0.0592 -0.0144 -0.1230 -0.3099 -0.0397
27 -0.0017 -0.0044 0.0051 -0.0130 0.0046 -0.0181 -0.0437 -0.0717
28 0.0305 0.0044 -0.0530 0.0249 0.0071 -0.0183 -0.0744 -0.0120
29 -0.0543 -0.0116 0.0191 -0.0098 -0.0022 -0.0298 0.0202 0.0032
30 -0.0148 0.0071 0.0068 -0.0023 -0.0058 -0.0055 0.0067 0.0089
31 0.0068 0.0023 -0.0027 0.0027 0.0006 -0.0080 -0.0002 0.0006
32 0.0009 -0.0006 0.0017 -0.0002 0.0003 0.0036 0.0069 -0.0001
33 -0.0032 0.0066 -0.0001 -0.0000 -0.0013 0.0014 -0.0005 0.0076
34 -0.0030 -0.0006 -0.0015 -0.0013 -0.0001 0.0022 0.0022 0.0002
35 -0.0006 0.0001 0.0019 -0.0008 -0.0004 0.0008 -0.0003 0.0004
36 0.0010 -0.0015 0.0008 0.0001 0.0001 0.0003 -0.0003 -0.0007
37 -0.0013 -0.0010 -0.0014 0.0001 0.0001 -0.0001 0.0001 -0.0006
38 0.0010 0.0003 -0.0003 -0.0003 -0.0001 -0.0025 0.0019 0.0004
39 0.0015 -0.0007 0.0001 -0.0004 0.0002 -0.0003 0.0008 -0.0010
40 -0.0002 0.0000 -0.0001 0.0002 0.0001 0.0002 -0.0000 -0.0000
41 0.0001 0.0000 -0.0001 -0.0001 -0.0000 -0.0000 0.0001 0.0000
42 -0.0003 -0.0000 -0.0003 -0.0000 0.0000 -0.0002 0.0001 -0.0000
43 -0.0002 -0.0000 0.0000 0.0002 -0.0000 0.0002 -0.0001 -0.0000
44 0.0003 0.0000 0.0005 -0.0000 -0.0001 0.0001 -0.0002 -0.0000
45 -0.0001 -0.0000 0.0000 0.0001 0.0000 0.0001 -0.0000 -0.0000
46 0.0006 0.0001 0.0003 -0.0001 0.0001 -0.0001 0.0001 0.0000
47 -0.0004 -0.0000 -0.0003 0.0000 0.0000 -0.0001 0.0001 -0.0000
48 0.0003 0.0000 0.0002 -0.0000 -0.0001 0.0001 -0.0000 0.0000
49 0.1318 0.0299 -0.0133 0.0269 0.0055 -0.0051 0.0001 0.0003
50 -0.2451 -0.0446 -0.0013 0.0064 0.0007 -0.0019 -0.0009 -0.0011
51 -0.0427 -0.0432 0.0012 -0.0012 0.0027 0.0005 -0.0014 0.0068
52 -0.0299 -0.0051 -0.1116 -0.1069 -0.0171 0.0122 0.0151 0.0025
53 -0.0000 -0.0005 -0.1078 -0.2820 -0.0415 -0.0136 -0.0189 -0.0037
54 0.0004 0.0040 -0.0170 -0.0413 -0.0458 -0.0029 -0.0055 0.0030
55 0.0004 0.0007 -0.0151 -0.0029 0.0002 -0.3399 -0.0217 0.0096
56 -0.0039 -0.0021 0.0256 0.0069 -0.0003 -0.0212 -0.0597 -0.0034
57 -0.0021 0.0065 0.0063 0.0005 0.0023 0.0098 -0.0036 -0.0377
58 -0.0012 -0.0002 -0.0023 -0.0031 -0.0001 0.0121 -0.0114 -0.0026
59 0.0007 0.0003 -0.0004 -0.0036 -0.0021 0.0154 -0.0166 -0.0045
60 0.0006 -0.0010 0.0006 -0.0019 0.0069 0.0023 -0.0041 0.0037
61 -0.0009 0.0002 -0.0001 0.0001 -0.0001 0.0006 0.0008 0.0002
62 -0.0001 -0.0004 -0.0003 0.0006 0.0002 0.0007 -0.0017 -0.0005
63 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.0002 0.0002
25 26 27 28 29 30 31 32
1 0.0001 0.0002 -0.0001 -0.0008 -0.0000 -0.0000 -0.0000 -0.0008
2 0.0003 -0.0001 -0.0003 0.0004 -0.0001 -0.0000 0.0003 0.0002
3 0.0001 0.0007 0.0002 -0.0013 -0.0011 -0.0001 0.0005 -0.0002
4 -0.0008 -0.0020 0.0013 0.0006 -0.0010 -0.0017 -0.0013 0.0058
5 0.0004 0.0015 -0.0003 -0.0063 -0.0010 0.0032 0.0044 -0.0048
6 -0.0020 -0.0055 -0.0003 0.0107 0.0040 -0.0029 -0.0051 0.0047
7 -0.0011 0.0001 0.0000 0.0027 -0.0008 -0.0008 -0.0016 -0.0013
8 0.0007 0.0009 0.0006 0.0024 0.0002 -0.0015 -0.0028 0.0017
9 -0.0003 -0.0001 -0.0003 -0.0025 0.0003 0.0017 0.0031 -0.0017
10 -0.0017 0.0031 -0.0002 -0.0427 0.0101 0.0060 -0.0088 -0.0141
11 -0.0014 -0.0079 -0.0024 0.0357 0.0137 -0.0005 -0.0150 -0.0006
12 0.0012 0.0027 0.0076 0.0034 -0.0062 0.0036 0.0009 -0.0009
13 -0.0369 0.0193 0.0055 -0.1685 0.1048 0.0256 0.0329 0.0103
14 0.0754 0.0442 0.0034 0.0493 -0.2617 -0.0356 0.0147 -0.0247
15 0.0180 0.0069 0.0040 0.0104 -0.0342 -0.0707 0.0006 -0.0062
16 -0.0396 -0.0269 -0.0038 0.0574 -0.0176 -0.0075 -0.0013 0.0030
17 -0.0293 -0.0187 -0.0017 0.0305 -0.0543 -0.0148 0.0068 0.0009
18 -0.0039 -0.0019 -0.0044 0.0044 -0.0116 0.0071 0.0023 -0.0006
19 0.0663 0.0370 0.0051 -0.0530 0.0191 0.0068 -0.0027 0.0017
20 -0.0138 -0.0592 -0.0130 0.0249 -0.0098 -0.0023 0.0027 -0.0002
21 -0.0055 -0.0144 0.0046 0.0071 -0.0022 -0.0058 0.0006 0.0003
22 -0.1773 -0.1230 -0.0181 -0.0183 -0.0298 -0.0055 -0.0080 0.0036
23 -0.0562 -0.3099 -0.0437 -0.0744 0.0202 0.0067 -0.0002 0.0069
24 -0.0057 -0.0397 -0.0717 -0.0120 0.0032 0.0089 0.0006 -0.0001
25 0.6909 -0.0058 -0.0273 -0.3231 -0.0426 0.0042 -0.0112 -0.0273
26 -0.0058 0.7397 0.1122 0.0151 -0.1236 -0.0130 -0.0328 -0.0061
27 -0.0273 0.1122 0.1655 0.0147 -0.0097 -0.0685 -0.0048 0.0006
28 -0.3231 0.0151 0.0147 0.6883 -0.0296 -0.0387 -0.1159 -0.0286
29 -0.0426 -0.1236 -0.0097 -0.0296 0.6322 0.0917 -0.0342 -0.1520
30 0.0042 -0.0130 -0.0685 -0.0387 0.0917 0.1619 -0.0048 -0.0110
31 -0.0112 -0.0328 -0.0048 -0.1159 -0.0342 -0.0048 0.7333 -0.1955
32 -0.0273 -0.0061 0.0006 -0.0286 -0.1520 -0.0110 -0.1955 0.7845
33 -0.0078 -0.0004 0.0026 -0.0055 -0.0068 -0.0805 -0.1566 0.1772
34 -0.0098 -0.0028 -0.0003 0.0105 0.0098 0.0042 -0.3218 0.2800
35 0.0100 -0.0026 -0.0021 0.0267 -0.0564 -0.0229 0.2871 -0.4908
36 0.0043 -0.0005 0.0001 0.0087 -0.0211 0.0144 0.1210 -0.1583
37 0.0013 -0.0047 -0.0006 -0.0299 -0.0170 0.0063 -0.2865 -0.0743
38 0.0038 -0.0048 -0.0013 -0.0359 -0.0019 0.0030 -0.0449 -0.1324
39 0.0021 0.0008 0.0021 0.0023 -0.0019 0.0162 0.0397 0.0000
40 -0.0002 -0.0002 -0.0000 -0.0002 0.0002 0.0001 -0.0005 0.0002
41 0.0002 0.0000 0.0000 0.0001 0.0000 -0.0000 0.0004 -0.0002
42 -0.0000 0.0000 0.0000 -0.0002 0.0005 0.0001 0.0002 0.0001
43 -0.0005 -0.0000 0.0000 -0.0003 -0.0001 0.0000 -0.0016 0.0001
44 -0.0000 0.0000 -0.0000 0.0001 -0.0005 -0.0001 0.0002 -0.0000
45 -0.0001 -0.0000 -0.0000 -0.0001 0.0000 -0.0000 -0.0006 -0.0000
46 0.0003 0.0002 0.0001 0.0000 -0.0006 -0.0002 -0.0003 -0.0007
47 -0.0001 0.0001 0.0000 -0.0004 0.0003 0.0001 -0.0004 0.0001
48 0.0002 0.0001 -0.0001 0.0000 -0.0003 -0.0001 -0.0001 -0.0002
49 -0.0002 -0.0009 -0.0003 -0.0023 -0.0023 -0.0002 -0.0002 -0.0007
50 -0.0011 0.0004 0.0004 -0.0012 -0.0047 -0.0017 0.0032 0.0011
51 -0.0004 0.0003 -0.0010 -0.0001 -0.0018 0.0050 0.0009 -0.0000
52 -0.0029 0.0026 0.0011 -0.0008 0.0010 0.0002 0.0006 0.0010
53 0.0008 -0.0045 -0.0020 0.0011 0.0013 0.0003 0.0019 0.0016
54 0.0002 -0.0028 0.0066 0.0001 0.0008 -0.0008 0.0003 0.0004
55 -0.0122 -0.0002 0.0009 -0.0016 -0.0003 0.0003 -0.0000 0.0031
56 -0.0296 0.0018 0.0012 -0.0027 -0.0040 -0.0021 -0.0015 0.0014
57 -0.0044 0.0006 0.0031 0.0000 -0.0022 0.0070 -0.0005 0.0002
58 -0.1424 0.1268 0.0290 -0.0154 0.0268 0.0060 -0.0048 0.0046
59 0.1282 -0.2497 -0.0448 0.0012 0.0043 -0.0001 -0.0014 0.0008
60 0.0290 -0.0449 -0.0497 0.0019 -0.0006 0.0041 -0.0007 0.0005
61 -0.0013 0.0007 -0.0000 -0.0000 -0.0013 -0.0007 -0.0296 0.0472
62 -0.0001 -0.0026 -0.0003 -0.0028 -0.0007 0.0010 0.0193 0.0094
63 0.0002 -0.0007 -0.0006 -0.0012 0.0009 -0.0004 0.0087 -0.0084
33 34 35 36 37 38 39 40
1 -0.0002 -0.0000 0.0004 0.0001 -0.0001 0.0007 0.0003 -0.0603
2 -0.0001 -0.0002 0.0001 0.0001 -0.0005 -0.0000 -0.0001 0.0077
3 -0.0005 -0.0003 0.0004 0.0003 -0.0005 0.0002 0.0003 0.0552
4 0.0014 0.0024 -0.0045 -0.0017 0.0006 -0.0077 -0.0028 -0.0021
5 -0.0028 -0.0028 0.0035 0.0019 -0.0032 0.0043 0.0018 0.0035
6 0.0042 0.0040 -0.0049 -0.0028 0.0040 -0.0086 -0.0043 0.0382
7 0.0000 0.0001 0.0010 0.0002 0.0012 0.0006 -0.0000 -0.0054
8 0.0005 0.0007 -0.0006 -0.0002 0.0014 -0.0026 -0.0014 -0.0040
9 -0.0013 -0.0011 0.0012 0.0007 -0.0017 0.0038 0.0020 -0.0023
10 -0.0011 0.0023 0.0039 0.0005 0.0111 0.0057 0.0000 -0.0001
11 0.0045 0.0063 -0.0024 -0.0025 0.0107 -0.0214 -0.0036 0.0004
12 -0.0066 -0.0029 0.0035 0.0025 -0.0016 0.0026 0.0061 -0.0038
13 0.0016 -0.0013 -0.0161 -0.0044 -0.0159 0.0026 0.0018 -0.0000
14 -0.0068 -0.0010 0.0003 -0.0004 0.0026 0.0038 0.0010 -0.0004
15 -0.0014 0.0002 -0.0000 0.0025 0.0013 0.0007 -0.0007 -0.0004
16 0.0002 0.0005 0.0011 0.0005 0.0015 0.0004 0.0006 -0.0000
17 -0.0032 -0.0030 -0.0006 0.0010 -0.0013 0.0010 0.0015 -0.0002
18 0.0066 -0.0006 0.0001 -0.0015 -0.0010 0.0003 -0.0007 0.0000
19 -0.0001 -0.0015 0.0019 0.0008 -0.0014 -0.0003 0.0001 -0.0001
20 -0.0000 -0.0013 -0.0008 0.0001 0.0001 -0.0003 -0.0004 0.0002
21 -0.0013 -0.0001 -0.0004 0.0001 0.0001 -0.0001 0.0002 0.0001
22 0.0014 0.0022 0.0008 0.0003 -0.0001 -0.0025 -0.0003 0.0002
23 -0.0005 0.0022 -0.0003 -0.0003 0.0001 0.0019 0.0008 -0.0000
24 0.0076 0.0002 0.0004 -0.0007 -0.0006 0.0004 -0.0010 -0.0000
25 -0.0078 -0.0098 0.0100 0.0043 0.0013 0.0038 0.0021 -0.0002
26 -0.0004 -0.0028 -0.0026 -0.0005 -0.0047 -0.0048 0.0008 -0.0002
27 0.0026 -0.0003 -0.0021 0.0001 -0.0006 -0.0013 0.0021 -0.0000
28 -0.0055 0.0105 0.0267 0.0087 -0.0299 -0.0359 0.0023 -0.0002
29 -0.0068 0.0098 -0.0564 -0.0211 -0.0170 -0.0019 -0.0019 0.0002
30 -0.0805 0.0042 -0.0229 0.0144 0.0063 0.0030 0.0162 0.0001
31 -0.1566 -0.3218 0.2871 0.1210 -0.2865 -0.0449 0.0397 -0.0005
32 0.1772 0.2800 -0.4908 -0.1583 -0.0743 -0.1324 0.0000 0.0002
33 0.2885 0.1163 -0.1572 -0.1423 0.0339 -0.0079 -0.0632 0.0001
34 0.1163 0.3846 -0.3333 -0.1534 -0.0756 0.0622 0.0361 0.0002
35 -0.1572 -0.3333 0.5345 0.1904 0.0348 0.0127 -0.0102 -0.0001
36 -0.1423 -0.1534 0.1904 0.1133 0.0290 -0.0143 0.0053 -0.0001
37 0.0339 -0.0756 0.0348 0.0290 0.5010 -0.1100 -0.1295 0.0003
38 -0.0079 0.0622 0.0127 -0.0143 -0.1100 0.5191 0.1319 0.0003
39 -0.0632 0.0361 -0.0102 0.0053 -0.1295 0.1319 0.0899 -0.0001
40 0.0001 0.0002 -0.0001 -0.0001 0.0003 0.0003 -0.0001 0.0623
41 -0.0001 -0.0001 0.0001 0.0001 -0.0004 -0.0003 0.0002 -0.0039
42 0.0000 -0.0000 -0.0001 -0.0000 -0.0000 -0.0004 -0.0000 -0.0629
43 0.0004 0.0005 -0.0002 -0.0002 0.0014 0.0005 0.0002 0.0009
44 -0.0001 -0.0002 0.0003 0.0001 -0.0002 0.0002 0.0001 0.0004
45 0.0002 0.0002 -0.0001 -0.0001 0.0006 0.0004 -0.0002 -0.0065
46 -0.0002 -0.0000 0.0003 0.0001 0.0002 0.0001 0.0000 0.0050
47 0.0002 0.0003 -0.0003 -0.0001 0.0005 -0.0001 -0.0000 -0.0038
48 -0.0000 -0.0001 0.0002 0.0000 -0.0000 0.0001 0.0001 -0.0179
49 0.0001 0.0007 -0.0014 -0.0005 -0.0000 -0.0000 -0.0000 0.0000
50 -0.0005 -0.0011 0.0003 0.0003 -0.0012 -0.0001 0.0002 -0.0000
51 0.0007 -0.0004 0.0005 -0.0002 -0.0003 0.0002 0.0000 0.0001
52 0.0001 -0.0004 0.0007 0.0002 0.0002 0.0003 -0.0000 0.0000
53 0.0002 -0.0015 0.0013 0.0005 -0.0001 0.0007 0.0001 0.0000
54 -0.0010 -0.0004 0.0004 0.0003 0.0002 0.0003 0.0001 0.0000
55 0.0007 -0.0001 -0.0004 -0.0001 0.0002 0.0007 -0.0000 0.0001
56 0.0003 0.0004 -0.0005 -0.0002 -0.0004 -0.0004 0.0001 0.0000
57 0.0004 0.0001 -0.0003 0.0000 -0.0000 -0.0002 -0.0003 0.0000
58 0.0019 0.0036 -0.0026 -0.0009 0.0024 -0.0003 -0.0006 0.0001
59 0.0011 -0.0021 -0.0014 0.0002 0.0019 -0.0002 -0.0007 -0.0000
60 -0.0038 -0.0007 -0.0002 -0.0005 0.0010 -0.0000 0.0002 -0.0000
61 0.0159 -0.0064 -0.0051 0.0019 -0.1134 0.1248 0.0500 -0.0000
62 -0.0009 -0.0112 0.0062 0.0024 0.1620 -0.3749 -0.1183 0.0002
63 -0.0096 0.0011 0.0010 0.0071 0.0594 -0.1103 -0.0519 0.0001
41 42 43 44 45 46 47 48
1 0.0075 0.0563 -0.0549 -0.0436 -0.0156 -0.1398 0.1044 -0.0877
2 -0.0417 -0.0195 -0.0454 -0.2856 -0.0724 0.0985 -0.1579 0.0958
3 -0.0182 -0.3066 -0.0165 -0.0737 -0.0612 -0.0828 0.0957 -0.1289
4 -0.0027 0.0018 -0.0021 -0.0032 0.0011 -0.0176 -0.0044 0.0023
5 -0.0019 0.0055 -0.0367 -0.0119 0.0063 0.0230 0.0050 -0.0064
6 0.0090 -0.0095 -0.0103 0.0042 0.0011 -0.0196 -0.0067 0.0023
7 -0.0031 0.0002 -0.0040 -0.0004 0.0027 0.0043 -0.0006 0.0009
8 -0.0012 -0.0024 0.0028 0.0029 -0.0002 -0.0008 -0.0004 0.0001
9 -0.0003 0.0024 0.0036 -0.0018 -0.0022 0.0003 -0.0003 -0.0005
10 0.0010 -0.0007 -0.0006 0.0004 -0.0010 -0.0091 -0.0017 0.0006
11 -0.0003 -0.0015 0.0029 0.0018 0.0007 -0.0009 -0.0002 0.0009
12 0.0005 0.0025 -0.0005 -0.0014 -0.0007 0.0009 0.0008 0.0005
13 -0.0000 0.0008 -0.0002 -0.0007 -0.0000 0.0013 -0.0007 0.0005
14 -0.0000 0.0003 0.0008 -0.0002 -0.0000 0.0007 0.0010 0.0003
15 -0.0001 0.0003 0.0006 0.0001 -0.0001 -0.0010 0.0001 0.0007
16 0.0000 -0.0002 0.0001 0.0004 0.0000 -0.0002 -0.0001 0.0003
17 0.0001 -0.0003 -0.0002 0.0003 -0.0001 0.0006 -0.0004 0.0003
18 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0001 -0.0000 0.0000
19 -0.0001 -0.0003 0.0000 0.0005 0.0000 0.0003 -0.0003 0.0002
20 -0.0001 -0.0000 0.0002 -0.0000 0.0001 -0.0001 0.0000 -0.0000
21 -0.0000 0.0000 -0.0000 -0.0001 0.0000 0.0001 0.0000 -0.0001
22 -0.0000 -0.0002 0.0002 0.0001 0.0001 -0.0001 -0.0001 0.0001
23 0.0001 0.0001 -0.0001 -0.0002 -0.0000 0.0001 0.0001 -0.0000
24 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000
25 0.0002 -0.0000 -0.0005 -0.0000 -0.0001 0.0003 -0.0001 0.0002
26 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0002 0.0001 0.0001
27 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0001 0.0000 -0.0001
28 0.0001 -0.0002 -0.0003 0.0001 -0.0001 0.0000 -0.0004 0.0000
29 0.0000 0.0005 -0.0001 -0.0005 0.0000 -0.0006 0.0003 -0.0003
30 -0.0000 0.0001 0.0000 -0.0001 -0.0000 -0.0002 0.0001 -0.0001
31 0.0004 0.0002 -0.0016 0.0002 -0.0006 -0.0003 -0.0004 -0.0001
32 -0.0002 0.0001 0.0001 -0.0000 -0.0000 -0.0007 0.0001 -0.0002
33 -0.0001 0.0000 0.0004 -0.0001 0.0002 -0.0002 0.0002 -0.0000
34 -0.0001 -0.0000 0.0005 -0.0002 0.0002 -0.0000 0.0003 -0.0001
35 0.0001 -0.0001 -0.0002 0.0003 -0.0001 0.0003 -0.0003 0.0002
36 0.0001 -0.0000 -0.0002 0.0001 -0.0001 0.0001 -0.0001 0.0000
37 -0.0004 -0.0000 0.0014 -0.0002 0.0006 0.0002 0.0005 -0.0000
38 -0.0003 -0.0004 0.0005 0.0002 0.0004 0.0001 -0.0001 0.0001
39 0.0002 -0.0000 0.0002 0.0001 -0.0002 0.0000 -0.0000 0.0001
40 -0.0039 -0.0629 0.0009 0.0004 -0.0065 0.0050 -0.0038 -0.0179
41 0.0448 0.0209 0.0077 -0.0015 -0.0303 -0.0067 0.0021 0.0187
42 0.0209 0.3319 0.0014 -0.0005 -0.0084 0.0036 -0.0024 -0.0127
43 0.0077 0.0014 0.0576 0.0507 0.0148 0.0040 0.0172 0.0074
44 -0.0015 -0.0005 0.0507 0.3096 0.0795 -0.0040 -0.0160 -0.0061
45 -0.0303 -0.0084 0.0148 0.0795 0.0662 0.0050 0.0162 0.0052
46 -0.0067 0.0036 0.0040 -0.0040 0.0050 0.1526 -0.1095 0.0937
47 0.0021 -0.0024 0.0172 -0.0160 0.0162 -0.1095 0.1665 -0.1034
48 0.0187 -0.0127 0.0074 -0.0061 0.0052 0.0937 -0.1034 0.1337
49 -0.0000 -0.0001 -0.0000 -0.0001 -0.0000 0.0001 -0.0001 0.0001
50 -0.0000 0.0002 0.0000 -0.0000 0.0000 -0.0001 0.0001 -0.0001
51 0.0000 -0.0000 0.0001 0.0001 0.0000 -0.0001 0.0000 -0.0000
52 -0.0000 -0.0001 0.0000 0.0002 0.0000 -0.0001 0.0000 -0.0000
53 0.0000 -0.0001 0.0001 0.0002 0.0000 -0.0001 0.0001 -0.0001
54 0.0000 -0.0001 0.0000 0.0001 0.0000 0.0000 -0.0000 0.0000
55 0.0000 -0.0003 0.0001 0.0003 0.0001 -0.0001 0.0000 -0.0000
56 -0.0000 -0.0001 0.0000 0.0001 0.0000 0.0000 -0.0000 0.0000
57 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000
58 0.0000 -0.0001 -0.0000 0.0000 0.0000 -0.0001 -0.0000 -0.0000
59 0.0000 0.0001 -0.0000 0.0001 0.0000 0.0000 -0.0000 0.0000
60 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000
61 0.0003 -0.0002 -0.0008 0.0003 -0.0006 -0.0002 -0.0005 -0.0000
62 0.0001 -0.0005 0.0000 0.0007 0.0000 -0.0003 0.0000 0.0001
63 -0.0003 0.0000 -0.0006 0.0001 0.0002 0.0000 -0.0001 -0.0002
49 50 51 52 53 54 55 56
1 0.0002 -0.0001 -0.0001 -0.0001 0.0000 0.0000 0.0002 0.0000
2 0.0002 -0.0002 0.0004 0.0001 -0.0001 -0.0000 0.0001 0.0000
3 0.0001 -0.0003 -0.0002 -0.0002 -0.0002 -0.0001 -0.0002 -0.0001
4 -0.0006 -0.0014 -0.0010 0.0009 0.0010 0.0003 0.0018 0.0002
5 0.0001 -0.0016 -0.0037 -0.0013 -0.0011 -0.0006 -0.0007 -0.0001
6 -0.0016 0.0006 0.0034 0.0018 0.0017 0.0007 0.0017 0.0001
7 -0.0014 0.0012 0.0009 0.0000 -0.0001 -0.0001 -0.0005 -0.0000
8 -0.0009 0.0016 0.0017 0.0004 0.0002 0.0000 -0.0005 -0.0001
9 -0.0002 -0.0003 -0.0016 -0.0005 -0.0004 -0.0002 0.0003 0.0002
10 0.0022 -0.0002 -0.0017 -0.0017 0.0005 -0.0000 0.0011 0.0002
11 0.0011 0.0030 0.0018 -0.0010 0.0010 0.0004 0.0007 0.0004
12 0.0003 0.0016 -0.0055 -0.0014 -0.0015 -0.0008 -0.0024 -0.0000
13 0.0097 0.0194 0.0036 -0.0036 0.0017 0.0012 0.0027 0.0004
14 -0.0101 -0.0203 -0.0042 -0.0006 -0.0010 -0.0016 0.0002 -0.0014
15 -0.0022 -0.0054 0.0029 0.0005 -0.0015 0.0072 0.0004 -0.0002
16 -0.1505 0.1303 0.0287 -0.0101 -0.0005 -0.0005 -0.0023 0.0029
17 0.1318 -0.2451 -0.0427 -0.0299 -0.0000 0.0004 0.0004 -0.0039
18 0.0299 -0.0446 -0.0432 -0.0051 -0.0005 0.0040 0.0007 -0.0021
19 -0.0133 -0.0013 0.0012 -0.1116 -0.1078 -0.0170 -0.0151 0.0256
20 0.0269 0.0064 -0.0012 -0.1069 -0.2820 -0.0413 -0.0029 0.0069
21 0.0055 0.0007 0.0027 -0.0171 -0.0415 -0.0458 0.0002 -0.0003
22 -0.0051 -0.0019 0.0005 0.0122 -0.0136 -0.0029 -0.3399 -0.0212
23 0.0001 -0.0009 -0.0014 0.0151 -0.0189 -0.0055 -0.0217 -0.0597
24 0.0003 -0.0011 0.0068 0.0025 -0.0037 0.0030 0.0096 -0.0034
25 -0.0002 -0.0011 -0.0004 -0.0029 0.0008 0.0002 -0.0122 -0.0296
26 -0.0009 0.0004 0.0003 0.0026 -0.0045 -0.0028 -0.0002 0.0018
27 -0.0003 0.0004 -0.0010 0.0011 -0.0020 0.0066 0.0009 0.0012
28 -0.0023 -0.0012 -0.0001 -0.0008 0.0011 0.0001 -0.0016 -0.0027
29 -0.0023 -0.0047 -0.0018 0.0010 0.0013 0.0008 -0.0003 -0.0040
30 -0.0002 -0.0017 0.0050 0.0002 0.0003 -0.0008 0.0003 -0.0021
31 -0.0002 0.0032 0.0009 0.0006 0.0019 0.0003 -0.0000 -0.0015
32 -0.0007 0.0011 -0.0000 0.0010 0.0016 0.0004 0.0031 0.0014
33 0.0001 -0.0005 0.0007 0.0001 0.0002 -0.0010 0.0007 0.0003
34 0.0007 -0.0011 -0.0004 -0.0004 -0.0015 -0.0004 -0.0001 0.0004
35 -0.0014 0.0003 0.0005 0.0007 0.0013 0.0004 -0.0004 -0.0005
36 -0.0005 0.0003 -0.0002 0.0002 0.0005 0.0003 -0.0001 -0.0002
37 -0.0000 -0.0012 -0.0003 0.0002 -0.0001 0.0002 0.0002 -0.0004
38 -0.0000 -0.0001 0.0002 0.0003 0.0007 0.0003 0.0007 -0.0004
39 -0.0000 0.0002 0.0000 -0.0000 0.0001 0.0001 -0.0000 0.0001
40 0.0000 -0.0000 0.0001 0.0000 0.0000 0.0000 0.0001 0.0000
41 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000
42 -0.0001 0.0002 -0.0000 -0.0001 -0.0001 -0.0001 -0.0003 -0.0001
43 -0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 0.0001 0.0000
44 -0.0001 -0.0000 0.0001 0.0002 0.0002 0.0001 0.0003 0.0001
45 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000
46 0.0001 -0.0001 -0.0001 -0.0001 -0.0001 0.0000 -0.0001 0.0000
47 -0.0001 0.0001 0.0000 0.0000 0.0001 -0.0000 0.0000 -0.0000
48 0.0001 -0.0001 -0.0000 -0.0000 -0.0001 0.0000 -0.0000 0.0000
49 0.1588 -0.1426 -0.0311 0.0010 -0.0005 -0.0002 0.0003 0.0015
50 -0.1426 0.2572 0.0486 0.0007 0.0012 0.0009 -0.0013 -0.0001
51 -0.0311 0.0486 0.0345 -0.0001 0.0010 -0.0038 -0.0003 -0.0002
52 0.0010 0.0007 -0.0001 0.1147 0.1169 0.0184 0.0013 -0.0006
53 -0.0005 0.0012 0.0010 0.1169 0.2993 0.0469 0.0009 0.0006
54 -0.0002 0.0009 -0.0038 0.0184 0.0469 0.0342 -0.0000 0.0008
55 0.0003 -0.0013 -0.0003 0.0013 0.0009 -0.0000 0.3622 0.0234
56 0.0015 -0.0001 -0.0002 -0.0006 0.0006 0.0008 0.0234 0.0589
57 0.0001 0.0003 0.0002 -0.0004 0.0008 -0.0035 -0.0111 0.0051
58 0.0008 -0.0011 -0.0003 0.0002 -0.0016 -0.0003 0.0010 0.0005
59 -0.0010 0.0016 0.0005 0.0010 0.0004 0.0000 -0.0005 0.0010
60 -0.0004 0.0006 -0.0004 0.0002 0.0004 -0.0002 -0.0005 0.0010
61 0.0005 -0.0003 -0.0000 -0.0000 -0.0001 -0.0000 0.0004 0.0002
62 -0.0005 -0.0000 -0.0001 0.0007 0.0009 0.0002 0.0005 -0.0000
63 -0.0001 0.0001 0.0001 0.0000 0.0001 0.0000 0.0000 -0.0000
57 58 59 60 61 62 63
1 -0.0001 -0.0000 -0.0002 -0.0000 0.0001 -0.0008 -0.0001
2 0.0001 0.0001 -0.0001 -0.0001 -0.0000 -0.0001 0.0002
3 0.0000 -0.0002 -0.0000 -0.0000 0.0004 -0.0004 -0.0000
4 -0.0003 0.0007 -0.0010 -0.0001 0.0032 0.0122 0.0022
5 -0.0005 -0.0005 0.0002 -0.0002 0.0018 -0.0103 0.0017
6 0.0004 0.0011 -0.0002 0.0003 0.0006 0.0145 0.0014
7 0.0003 -0.0002 0.0003 0.0000 -0.0012 -0.0002 -0.0005
8 0.0003 -0.0001 0.0004 0.0002 -0.0006 0.0052 0.0009
9 -0.0003 0.0001 -0.0004 -0.0004 0.0003 -0.0066 -0.0012
10 -0.0004 -0.0016 -0.0016 -0.0006 -0.0074 -0.0009 -0.0013
11 0.0003 0.0015 0.0005 -0.0001 0.0021 0.0045 -0.0027
12 -0.0012 -0.0009 0.0008 0.0005 -0.0014 -0.0074 -0.0046
13 0.0001 -0.0037 -0.0002 0.0005 0.0017 -0.0161 -0.0010
14 -0.0004 -0.0006 -0.0025 -0.0020 -0.0053 -0.0016 0.0007
15 -0.0003 0.0007 -0.0018 0.0053 0.0003 0.0001 0.0010
16 0.0011 -0.0001 -0.0016 -0.0003 -0.0020 0.0014 0.0003
17 -0.0021 -0.0012 0.0007 0.0006 -0.0009 -0.0001 -0.0000
18 0.0065 -0.0002 0.0003 -0.0010 0.0002 -0.0004 0.0000
19 0.0063 -0.0023 -0.0004 0.0006 -0.0001 -0.0003 0.0000
20 0.0005 -0.0031 -0.0036 -0.0019 0.0001 0.0006 0.0000
21 0.0023 -0.0001 -0.0021 0.0069 -0.0001 0.0002 0.0000
22 0.0098 0.0121 0.0154 0.0023 0.0006 0.0007 -0.0001
23 -0.0036 -0.0114 -0.0166 -0.0041 0.0008 -0.0017 -0.0002
24 -0.0377 -0.0026 -0.0045 0.0037 0.0002 -0.0005 0.0002
25 -0.0044 -0.1424 0.1282 0.0290 -0.0013 -0.0001 0.0002
26 0.0006 0.1268 -0.2497 -0.0449 0.0007 -0.0026 -0.0007
27 0.0031 0.0290 -0.0448 -0.0497 -0.0000 -0.0003 -0.0006
28 0.0000 -0.0154 0.0012 0.0019 -0.0000 -0.0028 -0.0012
29 -0.0022 0.0268 0.0043 -0.0006 -0.0013 -0.0007 0.0009
30 0.0070 0.0060 -0.0001 0.0041 -0.0007 0.0010 -0.0004
31 -0.0005 -0.0048 -0.0014 -0.0007 -0.0296 0.0193 0.0087
32 0.0002 0.0046 0.0008 0.0005 0.0472 0.0094 -0.0084
33 0.0004 0.0019 0.0011 -0.0038 0.0159 -0.0009 -0.0096
34 0.0001 0.0036 -0.0021 -0.0007 -0.0064 -0.0112 0.0011
35 -0.0003 -0.0026 -0.0014 -0.0002 -0.0051 0.0062 0.0010
36 0.0000 -0.0009 0.0002 -0.0005 0.0019 0.0024 0.0071
37 -0.0000 0.0024 0.0019 0.0010 -0.1134 0.1620 0.0594
38 -0.0002 -0.0003 -0.0002 -0.0000 0.1248 -0.3749 -0.1103
39 -0.0003 -0.0006 -0.0007 0.0002 0.0500 -0.1183 -0.0519
40 0.0000 0.0001 -0.0000 -0.0000 -0.0000 0.0002 0.0001
41 -0.0000 0.0000 0.0000 -0.0000 0.0003 0.0001 -0.0003
42 0.0000 -0.0001 0.0001 0.0000 -0.0002 -0.0005 0.0000
43 -0.0000 -0.0000 -0.0000 -0.0000 -0.0008 0.0000 -0.0006
44 -0.0000 0.0000 0.0001 0.0000 0.0003 0.0007 0.0001
45 -0.0000 0.0000 0.0000 0.0000 -0.0006 0.0000 0.0002
46 -0.0000 -0.0001 0.0000 -0.0000 -0.0002 -0.0003 0.0000
47 0.0000 -0.0000 -0.0000 0.0000 -0.0005 0.0000 -0.0001
48 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0001 -0.0002
49 0.0001 0.0008 -0.0010 -0.0004 0.0005 -0.0005 -0.0001
50 0.0003 -0.0011 0.0016 0.0006 -0.0003 -0.0000 0.0001
51 0.0002 -0.0003 0.0005 -0.0004 -0.0000 -0.0001 0.0001
52 -0.0004 0.0002 0.0010 0.0002 -0.0000 0.0007 0.0000
53 0.0008 -0.0016 0.0004 0.0004 -0.0001 0.0009 0.0001
54 -0.0035 -0.0003 0.0000 -0.0002 -0.0000 0.0002 0.0000
55 -0.0111 0.0010 -0.0005 -0.0005 0.0004 0.0005 0.0000
56 0.0051 0.0005 0.0010 0.0010 0.0002 -0.0000 -0.0000
57 0.0273 -0.0002 0.0010 -0.0039 0.0000 -0.0000 0.0000
58 -0.0002 0.1493 -0.1381 -0.0322 0.0006 0.0002 -0.0001
59 0.0010 -0.1381 0.2641 0.0505 -0.0004 0.0011 0.0003
60 -0.0039 -0.0322 0.0505 0.0388 -0.0001 0.0003 0.0001
61 0.0000 0.0006 -0.0004 -0.0001 0.1554 -0.1639 -0.0669
62 -0.0000 0.0002 0.0011 0.0003 -0.1639 0.3635 0.1168
63 0.0000 -0.0001 0.0003 0.0001 -0.0669 0.1168 0.0586
finite difference derivative dipole; delta = 1.00000000000000002E-002
X vector of derivative dipole (au) [debye/angstrom]
d_dipole_x/ = -0.3650 [ -1.7532]
d_dipole_x/ = -0.0537 [ -0.2578]
d_dipole_x/ = -0.0122 [ -0.0584]
d_dipole_x/ = 1.9065 [ 9.1574]
d_dipole_x/ = -0.6370 [ -3.0596]
d_dipole_x/ = 0.6902 [ 3.3153]
d_dipole_x/ = -0.6684 [ -3.2104]
d_dipole_x/ = 0.2680 [ 1.2871]
d_dipole_x/ = -0.3331 [ -1.5998]
d_dipole_x/ = -1.8279 [ -8.7800]
d_dipole_x/ = 0.5386 [ 2.5869]
d_dipole_x/ = -0.4461 [ -2.1427]
d_dipole_x/ = 1.2143 [ 5.8324]
d_dipole_x/ = 0.1857 [ 0.8917]
d_dipole_x/ = 0.0100 [ 0.0481]
d_dipole_x/ = -0.3840 [ -1.8446]
d_dipole_x/ = -0.4298 [ -2.0644]
d_dipole_x/ = -0.0182 [ -0.0873]
d_dipole_x/ = -0.0112 [ -0.0537]
d_dipole_x/ = 0.1480 [ 0.7110]
d_dipole_x/ = 0.0300 [ 0.1443]
d_dipole_x/ = 0.2494 [ 1.1977]
d_dipole_x/ = 0.1266 [ 0.6080]
d_dipole_x/ = -0.0049 [ -0.0233]
d_dipole_x/ = -0.1349 [ -0.6480]
d_dipole_x/ = -0.2542 [ -1.2212]
d_dipole_x/ = -0.0733 [ -0.3522]
d_dipole_x/ = -0.2820 [ -1.3546]
d_dipole_x/ = 0.0191 [ 0.0917]
d_dipole_x/ = 0.0211 [ 0.1014]
d_dipole_x/ = 1.6847 [ 8.0921]
d_dipole_x/ = 0.1045 [ 0.5020]
d_dipole_x/ = -0.1877 [ -0.9014]
d_dipole_x/ = -0.5662 [ -2.7194]
d_dipole_x/ = 0.1003 [ 0.4816]
d_dipole_x/ = 0.0551 [ 0.2649]
d_dipole_x/ = -1.1558 [ -5.5514]
d_dipole_x/ = -0.1309 [ -0.6287]
d_dipole_x/ = 0.1405 [ 0.6749]
d_dipole_x/ = 0.0657 [ 0.3158]
d_dipole_x/ = 0.0135 [ 0.0647]
d_dipole_x/ = 0.0021 [ 0.0100]
d_dipole_x/ = 0.0827 [ 0.3972]
d_dipole_x/ = 0.0055 [ 0.0264]
d_dipole_x/ = 0.0028 [ 0.0135]
d_dipole_x/ = -0.0010 [ -0.0050]
d_dipole_x/ = 0.0604 [ 0.2903]
d_dipole_x/ = -0.0328 [ -0.1578]
d_dipole_x/ = 0.0628 [ 0.3018]
d_dipole_x/ = 0.0127 [ 0.0612]
d_dipole_x/ = 0.0047 [ 0.0226]
d_dipole_x/ = 0.0603 [ 0.2899]
d_dipole_x/ = -0.0311 [ -0.1493]
d_dipole_x/ = 0.0084 [ 0.0405]
d_dipole_x/ = 0.0100 [ 0.0479]
d_dipole_x/ = 0.0074 [ 0.0355]
d_dipole_x/ = -0.0065 [ -0.0314]
d_dipole_x/ = 0.0982 [ 0.4719]
d_dipole_x/ = 0.0286 [ 0.1375]
d_dipole_x/ = 0.0078 [ 0.0372]
d_dipole_x/ = 0.3598 [ 1.7280]
d_dipole_x/ = -0.0933 [ -0.4479]
d_dipole_x/ = -0.0374 [ -0.1797]
Y vector of derivative dipole (au) [debye/angstrom]
d_dipole_y/ = -0.0711 [ -0.3414]
d_dipole_y/ = -0.0003 [ -0.0014]
d_dipole_y/ = -0.0184 [ -0.0883]
d_dipole_y/ = -0.2167 [ -1.0406]
d_dipole_y/ = 0.9592 [ 4.6074]
d_dipole_y/ = -0.7903 [ -3.7959]
d_dipole_y/ = -0.0396 [ -0.1903]
d_dipole_y/ = -0.5395 [ -2.5912]
d_dipole_y/ = 0.3240 [ 1.5563]
d_dipole_y/ = 0.4851 [ 2.3299]
d_dipole_y/ = -0.6496 [ -3.1200]
d_dipole_y/ = 0.3335 [ 1.6018]
d_dipole_y/ = -0.2192 [ -1.0529]
d_dipole_y/ = 0.0709 [ 0.3403]
d_dipole_y/ = 0.1129 [ 0.5423]
d_dipole_y/ = -0.2536 [ -1.2182]
d_dipole_y/ = -0.0715 [ -0.3435]
d_dipole_y/ = -0.0450 [ -0.2164]
d_dipole_y/ = 0.1995 [ 0.9581]
d_dipole_y/ = 0.1993 [ 0.9574]
d_dipole_y/ = 0.0217 [ 0.1044]
d_dipole_y/ = 0.0497 [ 0.2387]
d_dipole_y/ = -0.4148 [ -1.9926]
d_dipole_y/ = -0.0736 [ -0.3534]
d_dipole_y/ = -0.0007 [ -0.0033]
d_dipole_y/ = 0.0656 [ 0.3150]
d_dipole_y/ = 0.0241 [ 0.1160]
d_dipole_y/ = -0.1775 [ -0.8524]
d_dipole_y/ = -0.4644 [ -2.2306]
d_dipole_y/ = -0.1040 [ -0.4994]
d_dipole_y/ = 0.0507 [ 0.2434]
d_dipole_y/ = 1.7817 [ 8.5577]
d_dipole_y/ = 0.3042 [ 1.4613]
d_dipole_y/ = 0.1451 [ 0.6970]
d_dipole_y/ = -1.1740 [ -5.6388]
d_dipole_y/ = -0.1959 [ -0.9409]
d_dipole_y/ = -0.1350 [ -0.6484]
d_dipole_y/ = -0.6978 [ -3.3518]
d_dipole_y/ = -0.0544 [ -0.2611]
d_dipole_y/ = 0.0004 [ 0.0021]
d_dipole_y/ = 0.0997 [ 0.4789]
d_dipole_y/ = -0.0383 [ -0.1842]
d_dipole_y/ = 0.0247 [ 0.1187]
d_dipole_y/ = 0.0126 [ 0.0603]
d_dipole_y/ = -0.0308 [ -0.1477]
d_dipole_y/ = 0.0233 [ 0.1118]
d_dipole_y/ = 0.0220 [ 0.1057]
d_dipole_y/ = 0.0636 [ 0.3053]
d_dipole_y/ = -0.0038 [ -0.0181]
d_dipole_y/ = 0.0835 [ 0.4011]
d_dipole_y/ = 0.0174 [ 0.0838]
d_dipole_y/ = -0.0077 [ -0.0371]
d_dipole_y/ = 0.0412 [ 0.1980]
d_dipole_y/ = 0.0012 [ 0.0055]
d_dipole_y/ = -0.0078 [ -0.0375]
d_dipole_y/ = 0.0581 [ 0.2791]
d_dipole_y/ = -0.0050 [ -0.0239]
d_dipole_y/ = -0.0115 [ -0.0553]
d_dipole_y/ = 0.1307 [ 0.6276]
d_dipole_y/ = 0.0169 [ 0.0810]
d_dipole_y/ = -0.0691 [ -0.3321]
d_dipole_y/ = 0.6153 [ 2.9552]
d_dipole_y/ = 0.0019 [ 0.0094]
Z vector of derivative dipole (au) [debye/angstrom]
d_dipole_z/ = 0.0676 [ 0.3245]
d_dipole_z/ = -0.0140 [ -0.0671]
d_dipole_z/ = 0.0604 [ 0.2903]
d_dipole_z/ = 0.1293 [ 0.6210]
d_dipole_z/ = -0.7382 [ -3.5457]
d_dipole_z/ = 0.9916 [ 4.7629]
d_dipole_z/ = 0.0768 [ 0.3691]
d_dipole_z/ = 0.2518 [ 1.2096]
d_dipole_z/ = -0.5451 [ -2.6185]
d_dipole_z/ = -0.4346 [ -2.0874]
d_dipole_z/ = 0.2451 [ 1.1774]
d_dipole_z/ = -0.4887 [ -2.3473]
d_dipole_z/ = 0.1150 [ 0.5522]
d_dipole_z/ = 0.0687 [ 0.3301]
d_dipole_z/ = 0.0510 [ 0.2450]
d_dipole_z/ = -0.0106 [ -0.0510]
d_dipole_z/ = 0.0474 [ 0.2279]
d_dipole_z/ = -0.0920 [ -0.4421]
d_dipole_z/ = 0.0124 [ 0.0597]
d_dipole_z/ = 0.0147 [ 0.0707]
d_dipole_z/ = -0.0907 [ -0.4358]
d_dipole_z/ = -0.0467 [ -0.2244]
d_dipole_z/ = -0.0579 [ -0.2783]
d_dipole_z/ = -0.1369 [ -0.6577]
d_dipole_z/ = 0.0155 [ 0.0744]
d_dipole_z/ = 0.0827 [ 0.3974]
d_dipole_z/ = -0.0775 [ -0.3722]
d_dipole_z/ = -0.0320 [ -0.1538]
d_dipole_z/ = -0.1260 [ -0.6053]
d_dipole_z/ = -0.0266 [ -0.1278]
d_dipole_z/ = -0.2637 [ -1.2665]
d_dipole_z/ = 0.2878 [ 1.3826]
d_dipole_z/ = 0.4137 [ 1.9873]
d_dipole_z/ = 0.0467 [ 0.2241]
d_dipole_z/ = -0.1665 [ -0.7997]
d_dipole_z/ = -0.4005 [ -1.9238]
d_dipole_z/ = 0.1054 [ 0.5062]
d_dipole_z/ = 0.0241 [ 0.1156]
d_dipole_z/ = -0.3456 [ -1.6599]
d_dipole_z/ = -0.0220 [ -0.1057]
d_dipole_z/ = -0.0153 [ -0.0735]
d_dipole_z/ = -0.0048 [ -0.0232]
d_dipole_z/ = 0.0016 [ 0.0075]
d_dipole_z/ = -0.0618 [ -0.2969]
d_dipole_z/ = 0.0836 [ 0.4015]
d_dipole_z/ = -0.0145 [ -0.0695]
d_dipole_z/ = 0.0633 [ 0.3039]
d_dipole_z/ = 0.0443 [ 0.2129]
d_dipole_z/ = 0.0195 [ 0.0939]
d_dipole_z/ = -0.0126 [ -0.0605]
d_dipole_z/ = 0.1309 [ 0.6286]
d_dipole_z/ = -0.0114 [ -0.0549]
d_dipole_z/ = -0.0309 [ -0.1482]
d_dipole_z/ = 0.1283 [ 0.6162]
d_dipole_z/ = -0.0144 [ -0.0690]
d_dipole_z/ = -0.0173 [ -0.0832]
d_dipole_z/ = 0.1276 [ 0.6130]
d_dipole_z/ = -0.0125 [ -0.0599]
d_dipole_z/ = 0.0047 [ 0.0228]
d_dipole_z/ = 0.1361 [ 0.6538]
d_dipole_z/ = -0.0237 [ -0.1136]
d_dipole_z/ = -0.0584 [ -0.2807]
d_dipole_z/ = 0.2613 [ 1.2551]
triangle hessian written to /home/bylaska/Projects/Work/RUNARROWS/dft-pbe0-179965.hess
derivative dipole written to /home/bylaska/Projects/Work/RUNARROWS/dft-pbe0-179965.fd_ddipole
Deleting state for dft with suffix hess
/home/bylaska/Projects/Work/RUNARROWS/dft-pbe0-179965.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
--------------------------------------------------------------------------
C 1 -6.5476436D+00 1.4395451D+00 -2.7931251D-01 1.2000000D+01
C 2 -3.8347667D+00 2.0642507D+00 -7.3938080D-01 1.2000000D+01
O 3 -3.0168844D+00 3.5315547D+00 -2.2342349D+00 1.5994910D+01
O 4 -2.3199212D+00 6.5007819D-01 8.4918079D-01 1.5994910D+01
C 5 2.9797497D-01 8.7786741D-01 6.6476330D-01 1.2000000D+01
C 6 1.4200183D+00 3.2057042D+00 1.0609857D+00 1.2000000D+01
C 7 4.0263944D+00 3.4070812D+00 9.8180732D-01 1.2000000D+01
C 8 5.4999684D+00 1.2876118D+00 5.1059427D-01 1.2000000D+01
C 9 4.3534104D+00 -1.0259745D+00 1.2942660D-01 1.2000000D+01
C 10 1.7320168D+00 -1.2852240D+00 2.0514714D-01 1.2000000D+01
C 11 7.2277689D-01 -3.9058107D+00 -2.0631794D-01 1.2000000D+01
O 12 2.0567381D+00 -5.6045203D+00 -8.9188372D-01 1.5994910D+01
O 13 -1.7321424D+00 -4.3065762D+00 2.5730738D-01 1.5994910D+01
H 14 -6.9887638D+00 1.5847793D+00 1.7273519D+00 1.0078250D+00
H 15 -6.9167635D+00 -5.0554055D-01 -8.6068404D-01 1.0078250D+00
H 16 -7.7289269D+00 2.7139500D+00 -1.3698791D+00 1.0078250D+00
H 17 2.5025601D-01 4.8427964D+00 1.4094887D+00 1.0078250D+00
H 18 4.9038659D+00 5.2296027D+00 1.2887970D+00 1.0078250D+00
H 19 7.5381399D+00 1.4420250D+00 4.4712618D-01 1.0078250D+00
H 20 5.4465269D+00 -2.7138148D+00 -2.3963902D-01 1.0078250D+00
H 21 -2.5115762D+00 -2.7378125D+00 7.8000383D-01 1.0078250D+00
--------------------------------------------------------------------------
----------------------------------------------------
MASS-WEIGHTED NUCLEAR HESSIAN (Hartree/Bohr/Bohr/Kamu)
----------------------------------------------------
1 2 3 4 5 6 7 8 9 10
----- ----- ----- ----- -----
1 4.26191D+01
2 -2.86713D+00 4.70056D+01
3 2.14262D+00 -2.62018D+00 4.79714D+01
4 -1.71782D+01 -1.82294D+00 1.49049D+00 5.41828D+01
5 -1.85351D+00 -7.26551D+00 -3.71634D-01 1.53172D+01 4.67888D+01
6 1.24308D+00 -3.91373D-01 -7.19873D+00 -1.38251D+01 -2.78867D+01 4.73600D+01
7 -8.44872D-01 -2.24939D+00 2.22222D+00 -1.63981D+01 -1.29764D+01 1.30582D+01 1.34200D+01
8 -9.87203D-01 1.27498D-01 1.80009D+00 -1.33512D+01 -2.77865D+01 2.24250D+01 1.21294D+01 2.59009D+01
9 8.55393D-01 1.68242D+00 3.35400D-01 1.34298D+01 2.23076D+01 -2.85595D+01 -1.19012D+01 -2.43586D+01 2.70779D+01
10 -2.90789D+00 1.82861D+00 -2.05211D+00 -1.00535D+01 -2.69558D-01 -4.39593D-01 2.01297D+00 1.63390D+00 -1.66225D+00 2.90765D+01
11 1.82272D-01 5.79656D-01 1.82285D-01 8.62117D-01 -7.09858D+00 3.23774D+00 1.10351D+00 -2.27078D+00 4.12667D+00 -1.14126D+00
12 -4.35076D-01 2.84300D-01 3.62626D-01 -1.82080D+00 2.77067D+00 -6.99055D+00 -9.45751D-01 4.21351D+00 -2.93031D+00 2.29173D+00
13 3.49580D-01 6.86336D-02 -1.13099D-01 -4.76993D+00 2.92081D+00 -2.75164D+00 3.54039D-02 -1.27486D+00 1.23297D+00 -1.55579D+01
14 1.59295D-01 7.44412D-02 3.87575D-01 1.74497D+00 9.89436D-01 -1.47231D+00 -1.33088D-01 -3.87351D-01 1.89743D-01 -1.80141D+00
15 -7.60358D-02 3.50009D-01 -6.00971D-02 -1.78736D+00 -1.07832D+00 8.49849D-01 4.44379D-02 -1.33508D-02 -2.31122D-01 1.61527D+00
16 -4.22311D-02 7.78045D-02 5.76688D-03 9.88614D-02 -5.09788D-01 -9.98495D-02 -1.60126D-01 1.75299D-01 -1.45509D-01 -3.26499D+00
17 -1.93389D-02 -7.23106D-03 4.70473D-02 -3.60815D-02 1.23993D-01 -1.73290D-01 4.86671D-02 -3.05085D-02 -1.32514D-01 -9.35802D-01
18 -4.71485D-03 -1.67456D-02 9.53543D-03 -8.08720D-02 1.40335D-01 -1.78553D-01 -2.09264D-01 -7.65863D-02 -6.13639D-02 2.37034D-01
19 -3.35498D-02 -8.40133D-03 4.99529D-03 -1.80836D-01 -2.52830D-01 4.25209D-01 2.42946D-01 1.90863D-01 -2.58673D-01 1.70742D-01
20 -8.34229D-03 1.83346D-02 -4.97890D-02 1.85353D-01 -2.66599D-01 3.48153D-01 -2.30487D-02 2.88550D-02 7.25658D-03 -2.79443D-01
21 1.74801D-02 -3.05307D-02 -6.81699D-03 1.14528D-01 2.46016D-01 -1.88080D-01 -1.11632D-01 -7.94667D-02 7.06642D-02 4.93510D-02
22 2.96831D-03 8.36853D-03 -2.47820D-02 2.75954D-01 -1.90306D-01 2.13352D-01 -5.05354D-02 -3.48460D-02 2.65226D-02 -1.05808D-01
23 1.89497D-02 3.49946D-02 1.98461D-02 5.58944D-03 3.15515D-02 2.62379D-02 6.83545D-02 -5.52560D-02 4.48992D-02 1.32072D-01
24 2.33820D-03 1.17720D-02 5.47917D-03 -5.14209D-02 3.36346D-02 -3.43343D-02 3.79243D-02 -1.10533D-02 2.31819D-02 2.70912D-02
25 5.58191D-03 2.10275D-02 1.05737D-02 -6.94665D-02 3.33085D-02 -1.69006D-01 -7.77581D-02 5.37655D-02 -1.87789D-02 -1.25008D-01
26 1.53289D-02 -8.21326D-03 6.18507D-02 -1.70445D-01 1.22416D-01 -4.55602D-01 4.85919D-03 6.53701D-02 -1.01492D-02 2.21159D-01
27 -6.78485D-03 -2.91492D-02 1.55540D-02 1.08625D-01 -2.29192D-02 -2.55668D-02 3.33396D-03 4.61294D-02 -2.04041D-02 -1.26557D-02
28 -6.95118D-02 3.02416D-02 -1.06819D-01 4.73955D-02 -5.29029D-01 8.91845D-01 1.94908D-01 1.71637D-01 -1.76982D-01 -3.08076D+00
29 -1.58604D-03 -1.05460D-02 -8.84996D-02 -8.65906D-02 -8.25370D-02 3.33183D-01 -5.80402D-02 1.29719D-02 1.84798D-02 7.29982D-01
30 -1.93658D-03 -7.89016D-04 -9.15166D-03 -1.45543D-01 2.65687D-01 -2.41139D-01 -5.48393D-02 -1.07908D-01 1.22458D-01 4.30881D-01
31 -2.56562D-03 2.20076D-02 3.76773D-02 -1.10529D-01 3.70341D-01 -4.23912D-01 -1.18404D-01 -2.02525D-01 2.26257D-01 -6.34639D-01
32 -7.05689D-02 1.58335D-02 -2.06631D-02 4.80305D-01 -4.00358D-01 3.93447D-01 -9.40096D-02 1.22430D-01 -1.20729D-01 -1.01976D+00
33 -1.98548D-02 -4.75445D-03 -4.13541D-02 1.20756D-01 -2.35485D-01 3.48569D-01 3.25701D-03 3.27985D-02 -9.34666D-02 -8.04094D-02
34 -1.04208D-03 -1.67008D-02 -2.23181D-02 1.72947D-01 -2.04438D-01 2.90605D-01 4.47387D-03 4.58688D-02 -6.95014D-02 1.45527D-01
35 3.18093D-02 1.02186D-02 2.74180D-02 -3.23180D-01 2.50267D-01 -3.54338D-01 6.03547D-02 -3.79561D-02 7.31675D-02 2.42298D-01
36 9.64611D-03 5.79760D-03 2.01314D-02 -1.20394D-01 1.33963D-01 -1.98702D-01 1.34848D-02 -1.43595D-02 4.43332D-02 2.86567D-02
37 -7.94571D-03 -3.44605D-02 -3.72728D-02 4.45422D-02 -2.29908D-01 2.90664D-01 7.63694D-02 8.77554D-02 -1.09382D-01 6.95681D-01
38 4.74346D-02 -3.60878D-03 1.21113D-02 -5.59161D-01 3.13622D-01 -6.23312D-01 3.95130D-02 -1.61893D-01 2.37445D-01 3.54724D-01
39 2.07578D-02 -7.24284D-03 1.88950D-02 -1.99271D-01 1.32777D-01 -3.11851D-01 -2.43636D-03 -8.52057D-02 1.23599D-01 7.63183D-04
40 -1.73454D+01 2.21227D+00 1.58711D+01 -6.02055D-01 9.95683D-01 1.09934D+01 -1.34945D+00 -9.95035D-01 -5.66789D-01 -1.33298D-02
41 2.14277D+00 -1.19791D+01 -5.22519D+00 -7.70088D-01 -5.53246D-01 2.57843D+00 -7.62777D-01 -3.09151D-01 -8.55713D-02 2.54708D-01
42 1.61906D+01 -5.60957D+00 -8.81768D+01 5.22553D-01 1.58031D+00 -2.72367D+00 5.72181D-02 -5.91267D-01 6.01669D-01 -1.83532D-01
43 -1.57857D+01 -1.30577D+01 -4.75197D+00 -5.90452D-01 -1.05593D+01 -2.96570D+00 -1.00247D+00 7.05207D-01 9.02148D-01 -1.46779D-01
44 -1.25410D+01 -8.21325D+01 -2.11984D+01 -9.24212D-01 -3.41736D+00 1.22183D+00 -1.11535D-01 7.24630D-01 -4.60405D-01 9.64229D-02
45 -4.49238D+00 -2.08193D+01 -1.76088D+01 3.24022D-01 1.81861D+00 3.19884D-01 6.69798D-01 -4.79650D-02 -5.48103D-01 -2.45308D-01
46 -4.01978D+01 2.83312D+01 -2.38229D+01 -5.07220D+00 6.62062D+00 -5.63486D+00 1.06138D+00 -1.99987D-01 7.73620D-02 -2.27391D+00
47 3.00084D+01 -4.54147D+01 2.75302D+01 -1.26894D+00 1.44194D+00 -1.93025D+00 -1.39117D-01 -8.79239D-02 -6.54849D-02 -4.13668D-01
48 -2.52179D+01 2.75381D+01 -3.70653D+01 6.53255D-01 -1.84732D+00 6.53172D-01 2.26224D-01 2.27546D-02 -1.28120D-01 1.52433D-01
49 4.55081D-02 6.35621D-02 3.41667D-02 -1.68097D-01 3.70240D-02 -4.52636D-01 -3.37883D-01 -2.17276D-01 -5.24081D-02 5.40516D-01
50 -3.68137D-02 -4.39445D-02 -8.91184D-02 -4.07711D-01 -4.68781D-01 1.80853D-01 2.95398D-01 4.00509D-01 -6.67283D-02 -5.84931D-02
51 -1.56552D-02 1.02322D-01 -6.09569D-02 -2.92238D-01 -1.05860D+00 9.68823D-01 2.34650D-01 4.15032D-01 -3.97362D-01 -4.15580D-01
52 -1.91660D-02 1.54373D-02 -4.69567D-02 2.60004D-01 -3.79034D-01 5.09008D-01 2.33463D-03 1.06076D-01 -1.36477D-01 -4.20821D-01
53 8.97557D-03 -2.42421D-02 -5.17905D-02 2.91832D-01 -3.07236D-01 4.95548D-01 -1.38737D-02 3.74481D-02 -9.17931D-02 1.34992D-01
54 6.17023D-03 -3.06237D-03 -2.58095D-02 9.61016D-02 -1.63333D-01 2.03782D-01 -3.48672D-02 6.34076D-03 -5.28279D-02 -8.85526D-03
55 4.54671D-02 2.07105D-02 -5.51665D-02 5.12663D-01 -2.14547D-01 4.84459D-01 -1.26026D-01 -1.31286D-01 6.26406D-02 2.69023D-01
56 1.07206D-02 5.34050D-04 -1.84794D-02 4.86798D-02 -1.53282D-02 3.60688D-02 -9.45539D-03 -2.57520D-02 4.69719D-02 5.14174D-02
57 -2.41125D-02 1.71496D-02 8.78210D-03 -9.48619D-02 -1.47487D-01 1.12578D-01 7.96259D-02 8.58151D-02 -6.53497D-02 -9.27440D-02
58 -1.66862D-03 3.27372D-02 -4.77362D-02 2.06311D-01 -1.53170D-01 3.04301D-01 -4.76081D-02 -1.52797D-02 2.01463D-02 -4.02795D-01
59 -5.52465D-02 -4.00449D-02 -5.32697D-03 -2.82887D-01 5.21479D-02 -5.21436D-02 7.03107D-02 9.39138D-02 -9.49348D-02 -4.09536D-01
60 -6.54383D-03 -2.05365D-02 -6.35455D-03 -1.85735D-02 -5.18910D-02 7.32767D-02 7.10449D-03 5.93262D-02 -9.16270D-02 -1.54340D-01
61 3.82077D-02 -1.41087D-03 1.26344D-01 9.26208D-01 5.23866D-01 1.69430D-01 -3.03708D-01 -1.37207D-01 6.43877D-02 -1.83148D+00
62 -2.43159D-01 -2.16892D-02 -1.00794D-01 3.49617D+00 -2.96206D+00 4.15616D+00 -5.65943D-02 1.28329D+00 -1.65525D+00 -2.21620D-01
63 -2.74695D-02 6.10942D-02 -1.34921D-02 6.44215D-01 5.00759D-01 3.93016D-01 -1.26020D-01 2.19374D-01 -3.02371D-01 -3.23366D-01
11 12 13 14 15 16 17 18 19 20
----- ----- ----- ----- -----
11 1.47833D+01
12 -7.47149D+00 1.15510D+01
13 -1.09425D+00 1.11998D+00 5.15913D+01
14 -7.37782D+00 1.26834D+00 4.49984D-02 5.89686D+01
15 9.46571D-01 -4.72608D+00 -8.02252D-01 7.00294D+00 1.52599D+01
16 -2.98624D+00 -2.96643D-01 -1.23077D+01 -2.41002D+00 5.38154D-02 6.10757D+01
17 1.86515D-01 3.09888D-01 -9.09994D+00 -2.53632D+01 -3.47426D+00 -2.34673D+00 5.95221D+01
18 1.92103D-01 5.18726D-01 -1.61706D+00 -3.67091D+00 -6.05358D+00 -2.53611D+00 9.26685D+00 1.26333D+01
19 1.72544D-01 6.83922D-02 -2.16686D+00 -7.49162D+00 -1.54494D+00 -2.96725D+01 1.40460D+00 1.27772D+00 5.89113D+01
20 -3.51117D-01 -4.96590D-01 -2.27204D+00 2.22901D+00 6.16587D-01 -4.53472D+00 -1.10819D+01 -9.20581D-01 2.40370D+00 6.00105D+01
21 -2.52061D-01 5.79109D-01 -3.64743D-01 7.00044D-01 4.07533D-01 2.50965D-01 -1.17670D+00 -5.33370D+00 -1.68665D+00 9.11140D+00
22 8.17740D-02 -2.17751D-01 2.43713D-01 3.36384D-01 7.56116D-02 -3.18570D+00 1.82301D+00 5.57982D-01 -1.68833D+01 1.09000D+01
23 7.90918D-02 5.41380D-02 5.19052D-02 -5.14615D+00 -1.02547D+00 5.88017D+00 3.61104D+00 2.69446D-01 5.13091D+00 -2.23543D+01
24 1.46023D-02 -3.37290D-02 -4.02994D-02 -9.05223D-01 -6.26368D-01 1.36517D+00 4.91692D-01 6.26208D-01 1.51833D+00 -3.75107D+00
25 -1.01170D-01 8.38878D-02 -3.07439D+00 6.28028D+00 1.50230D+00 -3.29696D+00 -2.44576D+00 -3.24587D-01 5.52399D+00 -1.15097D+00
26 -5.67280D-01 1.95964D-01 1.60744D+00 3.68687D+00 5.76694D-01 -2.24357D+00 -1.55659D+00 -1.56651D-01 3.08073D+00 -4.93438D+00
27 -1.72901D-01 5.45134D-01 4.60335D-01 2.82502D-01 3.34348D-01 -3.20267D-01 -1.41816D-01 -3.68333D-01 4.21641D-01 -1.08231D+00
28 2.57410D+00 2.47089D-01 -1.40426D+01 4.10537D+00 8.68230D-01 4.78150D+00 2.54283D+00 3.66878D-01 -4.41848D+00 2.07103D+00
29 9.86365D-01 -4.48653D-01 8.73233D+00 -2.18084D+01 -2.85371D+00 -1.46484D+00 -4.52335D+00 -9.67670D-01 1.58846D+00 -8.13090D-01
30 -3.27587D-02 2.62731D-01 2.13746D+00 -2.96880D+00 -5.88998D+00 -6.26664D-01 -1.23536D+00 5.91174D-01 5.70314D-01 -1.95164D-01
31 -1.08437D+00 6.34440D-02 2.74305D+00 1.22185D+00 4.75952D-02 -1.07951D-01 5.69839D-01 1.94122D-01 -2.25630D-01 2.22021D-01
32 -4.36260D-02 -6.70993D-02 8.59655D-01 -2.05442D+00 -5.18709D-01 2.53280D-01 7.30666D-02 -5.03346D-02 1.44129D-01 -2.05143D-02
33 3.24164D-01 -4.77850D-01 1.32776D-01 -5.66086D-01 -1.17743D-01 1.95421D-02 -2.68398D-01 5.46708D-01 -1.10207D-02 -2.05994D-03
34 3.91359D-01 -1.82087D-01 -9.45284D-02 -7.36262D-02 1.53758D-02 3.93307D-02 -2.13875D-01 -4.45646D-02 -1.08368D-01 -9.64181D-02
35 -1.47488D-01 2.21364D-01 -1.16434D+00 2.20024D-02 -7.98659D-04 8.23063D-02 -4.67608D-02 5.08516D-03 1.37796D-01 -5.71102D-02
36 -1.53572D-01 1.55041D-01 -3.16637D-01 -2.66089D-02 1.81229D-01 3.72260D-02 6.89410D-02 -1.05337D-01 5.54532D-02 8.88944D-03
37 6.68466D-01 -9.83775D-02 -1.14781D+00 1.90525D-01 9.03246D-02 1.10686D-01 -9.64771D-02 -7.14615D-02 -9.95365D-02 7.17798D-03
38 -1.33650D+00 1.61409D-01 1.86073D-01 2.72806D-01 5.33404D-02 3.00515D-02 7.23451D-02 1.81529D-02 -2.27775D-02 -2.38023D-02
39 -2.26027D-01 3.82482D-01 1.27289D-01 7.05738D-02 -4.79179D-02 4.39909D-02 1.09664D-01 -4.71098D-02 5.45323D-03 -2.54870D-02
40 1.06904D-01 -9.40369D-01 -1.27643D-02 -1.17337D-01 -1.17659D-01 -8.76332D-03 -6.46835D-02 5.59129D-03 -4.29466D-02 5.27654D-02
41 -6.41206D-02 1.22308D-01 -5.38233D-03 -1.15149D-02 -1.45403D-02 9.01645D-03 4.00561D-02 3.43734D-03 -2.32132D-02 -2.21452D-02
42 -3.72969D-01 6.33748D-01 2.26658D-01 9.12383D-02 8.97289D-02 -4.84231D-02 -9.52364D-02 -6.64958D-03 -9.37451D-02 -1.07039D-02
43 7.31268D-01 -1.25274D-01 -4.87446D-02 2.16110D-01 1.81287D-01 1.78011D-02 -6.55663D-02 -1.33896D-02 1.38465D-02 5.26448D-02
44 4.42534D-01 -3.49128D-01 -2.09458D-01 -5.70961D-02 1.66947D-02 1.18769D-01 9.57683D-02 1.06818D-02 1.51955D-01 -1.22286D-04
45 1.81540D-01 -1.67658D-01 -6.58978D-03 -5.65832D-03 -2.42956D-02 1.36541D-02 -1.88274D-02 -9.93153D-04 1.61762D-03 1.64993D-02
46 -2.12800D-01 2.28182D-01 3.87810D-01 1.97811D-01 -2.92749D-01 -4.41454D-02 1.76930D-01 1.82982D-02 8.72713D-02 -4.29676D-02
47 -3.77033D-02 2.05015D-01 -2.07724D-01 2.94316D-01 3.14189D-02 -1.76247D-02 -1.01604D-01 -8.25209D-03 -9.67242D-02 5.30736D-03
48 2.35308D-01 1.32438D-01 1.32330D-01 7.40865D-02 1.96751D-01 8.74508D-02 8.79175D-02 9.41548D-03 4.99978D-02 -1.75657D-03
49 2.63203D-01 7.59941D-02 2.79135D+00 -2.90791D+00 -6.20564D-01 -4.32750D+01 3.79092D+01 8.60308D+00 -3.83080D+00 7.74299D+00
50 7.55007D-01 4.09426D-01 5.59021D+00 -5.83948D+00 -1.55999D+00 3.74722D+01 -7.04700D+01 -1.28180D+01 -3.79058D-01 1.83626D+00
51 4.54944D-01 -1.37301D+00 1.03222D+00 -1.19406D+00 8.43142D-01 8.23844D+00 -1.22833D+01 -1.24305D+01 3.34526D-01 -3.43996D-01
52 -2.36720D-01 -3.49436D-01 -1.03902D+00 -1.68098D-01 1.35946D-01 -2.90673D+00 -8.60330D+00 -1.47621D+00 -3.20801D+01 -3.07500D+01
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59 4.86538D-01 1.01175D+00 3.77291D-01 4.86103D-02 -5.19641D-01 9.46527D-01 1.02292D+00 -1.37056D+02 2.62017D+02
60 -3.65088D-01 1.98574D-01 3.59218D-01 -2.02449D-01 -4.59339D-01 9.83199D-01 -3.90435D+00 -3.19912D+01 5.00978D+01 3.84832D+01
61 -4.62307D-02 -2.39895D-02 -7.96217D-02 -3.30025D-02 3.59337D-01 1.62957D-01 3.46201D-02 5.50818D-01 -4.26604D-01 -9.74642D-02
62 -7.44281D-02 6.56713D-01 8.66761D-01 1.64690D-01 5.16943D-01 -7.10063D-03 -3.18904D-02 1.91634D-01 1.05769D+00 2.52954D-01
63 5.66423D-02 2.27075D-02 9.12924D-02 9.22922D-04 6.49107D-04 -4.94176D-02 4.06289D-02 -1.29693D-01 2.67179D-01 5.62693D-02
61 62 63
----- ----- ----- ----- -----
61 1.54231D+02
62 -1.62648D+02 3.60637D+02
63 -6.63892D+01 1.15875D+02 5.81550D+01
-------------------------------------------------
NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES
-------------------------------------------------
(Frequencies expressed in cm-1)
1 2 3 4 5 6
Frequency -129.22 -108.33 -25.69 19.78 25.40 50.50
1 0.02388 0.03267 0.04351 0.02243 0.00668 -0.03645
2 -0.04490 0.06512 0.04496 0.00214 0.06055 0.02779
3 0.04373 -0.09522 0.07626 -0.04106 0.02694 0.05028
4 0.02126 0.03519 0.03931 0.02932 0.01141 -0.04352
5 -0.04670 0.06267 0.04857 -0.00541 0.05340 0.04711
6 0.02896 -0.09658 0.05398 -0.01118 0.04430 0.03360
7 0.00584 0.05164 0.02759 0.05180 0.02409 -0.07009
8 -0.03623 0.07219 0.04836 -0.01513 0.08027 0.10488
9 0.03107 -0.07726 0.04963 -0.00797 0.07851 0.07434
10 0.03925 0.02057 0.05304 0.00646 -0.00056 -0.02115
11 -0.05394 0.03118 0.04423 -0.00046 0.00482 -0.01092
12 0.00771 -0.09730 0.04063 0.01698 0.01493 -0.04213
13 0.04006 0.02378 0.05359 0.00889 0.00130 -0.02298
14 -0.03476 0.01505 0.02046 -0.00499 -0.00111 0.01024
15 -0.00462 -0.05566 0.00833 0.04986 0.03412 -0.03112
16 0.02375 0.02795 0.08269 0.00664 0.00632 -0.04046
17 -0.02534 0.01134 0.01097 -0.00440 -0.01229 0.02316
18 0.00128 -0.04126 -0.01994 0.05292 0.08620 -0.04886
19 0.02334 0.02979 0.08419 0.00773 0.00708 -0.04086
20 -0.00420 0.00428 -0.01799 -0.00665 -0.01774 0.04007
21 0.00173 -0.01071 -0.05189 0.08145 0.10520 -0.03115
22 0.04192 0.02971 0.05662 0.01161 0.00373 -0.02228
23 0.01051 0.00066 -0.03634 -0.00984 -0.01286 0.04474
24 -0.00415 0.00605 -0.05643 0.10671 0.07345 0.00657
25 0.06241 0.02788 0.02723 0.01419 -0.00084 -0.00366
26 0.00275 0.00271 -0.02711 -0.01119 -0.00208 0.03293
27 -0.01275 -0.00025 -0.02844 0.10568 0.02178 0.02831
28 0.06549 0.02701 0.02585 0.01306 -0.00224 -0.00236
29 -0.02053 0.00891 0.00303 -0.00852 0.00334 0.01359
30 -0.01288 -0.02843 0.00579 0.07805 -0.00030 0.00861
31 0.09978 0.03473 -0.00830 0.01710 -0.00537 0.02946
32 -0.03529 0.00372 0.01199 -0.01101 0.01333 -0.00430
33 -0.02304 -0.02174 0.03662 0.08395 -0.06013 0.03649
34 0.11049 0.03801 -0.03218 0.02358 -0.00380 0.05991
35 -0.02082 0.00061 -0.00752 -0.01587 0.02308 -0.00742
36 -0.03491 -0.00747 0.03728 0.10845 -0.08140 0.10306
37 0.09991 0.03196 -0.00723 0.01239 -0.01086 0.02012
38 -0.05251 0.00624 0.04104 -0.00796 0.01151 -0.01380
39 -0.02053 -0.02803 0.06145 0.06229 -0.08975 -0.01957
40 0.03337 0.03858 0.06079 -0.00077 0.00221 -0.01469
41 -0.03740 0.06817 0.04051 0.00935 0.03316 -0.00772
42 0.04549 -0.09424 0.08063 -0.04678 0.02802 0.05775
43 0.01936 0.03196 0.04118 0.02535 -0.00275 -0.03782
44 -0.04690 0.06431 0.04530 0.00112 0.07127 0.03668
45 0.05333 -0.09073 0.07548 -0.03939 -0.00268 0.02227
46 0.02038 0.02995 0.03245 0.03794 0.01656 -0.05239
47 -0.04678 0.06436 0.04595 0.00099 0.08376 0.04405
48 0.04510 -0.09321 0.08891 -0.05915 0.04341 0.08685
49 0.01092 0.02869 0.10453 0.00411 0.00914 -0.05186
50 -0.03543 0.01518 0.02559 -0.00206 -0.01561 0.02015
51 0.00777 -0.05664 -0.01725 0.03243 0.11049 -0.07457
52 0.00737 0.03054 0.10656 0.00576 0.01016 -0.05630
53 0.00316 0.00230 -0.02559 -0.00619 -0.02606 0.05009
54 0.00884 -0.00083 -0.07317 0.08352 0.14474 -0.04430
55 0.04099 0.03070 0.05721 0.01245 0.00458 -0.02270
56 0.02980 -0.00384 -0.05738 -0.01147 -0.01779 0.05736
57 -0.00312 0.02626 -0.08198 0.12770 0.08859 0.02103
58 0.07626 0.02745 0.00409 0.01691 -0.00338 0.01089
59 0.01339 -0.00125 -0.04178 -0.01395 0.00191 0.03533
60 -0.01845 0.01693 -0.03096 0.12632 -0.00389 0.06122
61 0.08865 0.02568 0.01548 0.00652 -0.01097 -0.00435
62 -0.05911 0.01240 0.05316 -0.00416 0.00352 -0.01125
63 -0.01772 -0.05564 0.05970 0.04205 -0.06588 -0.06400
7 8 9 10 11 12
Frequency 75.62 82.28 89.03 105.53 119.96 159.55
1 -0.01203 -0.00395 -0.02022 -0.00347 -0.00687 -0.01200
2 0.13200 0.04957 0.06422 -0.07677 0.04333 -0.03118
3 0.10890 0.03758 0.02491 0.05420 0.04338 0.04481
4 -0.00006 -0.00209 -0.01378 -0.02673 -0.00377 -0.02890
5 -0.00172 0.01668 0.01581 -0.01632 0.00293 0.00120
6 -0.00456 0.00334 -0.00395 -0.00781 0.00489 -0.02496
7 0.01375 0.00015 -0.00883 -0.08849 -0.00542 -0.07520
8 -0.08439 -0.02298 0.03656 -0.00242 -0.04354 0.00459
9 -0.07817 -0.03454 0.01703 -0.02798 -0.04192 -0.04665
10 -0.00730 -0.00218 -0.01904 0.02670 0.00064 0.00972
11 -0.00452 0.04190 -0.04316 0.02091 0.00627 0.01471
12 0.00062 0.02707 -0.05557 -0.03204 0.00214 -0.04786
13 -0.00638 -0.00366 -0.01925 0.02402 0.00043 0.00993
14 -0.01441 0.05023 -0.04181 0.02689 0.00033 0.01326
15 -0.00679 0.02123 -0.03114 -0.04139 -0.00999 -0.04146
16 -0.00667 -0.01803 -0.02073 0.03489 0.00044 0.01885
17 -0.01367 0.05750 -0.04206 0.02741 0.00297 -0.01207
18 -0.00926 0.02131 -0.02485 -0.07469 -0.02458 0.07689
19 -0.00728 -0.01851 -0.02056 0.04044 0.00078 0.02243
20 -0.01168 0.07584 -0.04516 -0.00447 0.00045 -0.02632
21 -0.00182 0.01623 0.00675 -0.00108 -0.00715 0.12361
22 -0.00475 -0.00778 -0.01528 0.03396 0.00280 0.01305
23 -0.01250 0.08400 -0.04532 -0.03295 -0.00568 -0.00674
24 0.00919 0.00850 0.02631 0.10419 0.02518 0.00881
25 -0.00318 0.00458 -0.01189 0.02010 0.00280 0.00384
26 -0.01335 0.07941 -0.04515 -0.02662 -0.00629 0.01533
27 0.01044 0.00591 0.01364 0.10073 0.02872 -0.09957
28 -0.00414 0.00793 -0.01321 0.01482 0.00147 0.00435
29 -0.01435 0.06161 -0.04341 0.00734 -0.00240 0.01927
30 0.00035 0.01166 -0.00911 0.02151 0.00825 -0.09069
31 -0.00067 0.02930 -0.00958 -0.01007 0.00169 0.00089
32 -0.01524 0.05611 -0.04536 0.02256 -0.00040 0.00657
33 -0.00411 0.00517 0.00503 -0.01544 -0.00184 -0.00314
34 0.01264 0.02681 -0.03056 -0.02542 -0.00005 -0.00255
35 -0.02555 0.08419 -0.02699 0.02410 0.00442 -0.02293
36 0.04630 -0.06813 -0.07945 -0.04830 -0.01711 0.06286
37 -0.01601 0.05142 0.01965 -0.01281 0.00321 0.00848
38 -0.00139 0.01806 -0.07427 0.03624 -0.00391 0.02240
39 -0.07508 0.09246 0.13866 -0.01984 0.00337 0.04637
40 0.04256 0.00660 -0.00437 0.02251 0.11726 0.04697
41 0.34753 0.13432 0.13893 0.00938 -0.47168 -0.06788
42 0.10600 0.03385 0.02356 0.05452 0.10439 0.06040
43 -0.10109 -0.01859 -0.05503 0.04426 -0.13030 -0.00825
44 0.08859 0.02809 0.05072 -0.11647 0.21547 -0.02641
45 0.31333 0.11973 0.09469 0.15712 -0.46403 0.02498
46 0.00981 -0.00112 -0.00685 -0.05737 -0.01209 -0.05921
47 0.07272 0.01346 0.05088 -0.16184 0.36954 -0.02830
48 0.01618 -0.00740 -0.00491 0.01315 0.42919 0.09912
49 -0.00799 -0.02984 -0.02082 0.04280 -0.00037 0.02188
50 -0.01306 0.04854 -0.03851 0.04656 0.00640 -0.02333
51 -0.01470 0.02671 -0.04421 -0.14126 -0.04344 0.14485
52 -0.00933 -0.02887 -0.02318 0.05093 0.00007 0.03094
53 -0.01038 0.08056 -0.04516 -0.00708 0.00225 -0.04987
54 -0.00368 0.01837 0.01472 -0.01803 -0.01588 0.23737
55 -0.00451 -0.00882 -0.01438 0.03811 0.00370 0.01394
56 -0.01213 0.09504 -0.04570 -0.05740 -0.00904 -0.01294
57 0.01603 0.00497 0.04999 0.17523 0.04322 0.02419
58 -0.00206 0.01516 -0.00872 0.01252 0.00373 -0.00274
59 -0.01440 0.08826 -0.04546 -0.04333 -0.00920 0.02155
60 0.01855 -0.00327 0.02496 0.15313 0.04448 -0.14846
61 -0.01981 0.04288 0.01318 0.00487 0.00061 0.01258
62 0.00020 0.00655 -0.07497 0.03673 -0.00798 0.04358
63 -0.08546 0.11292 0.12802 0.00510 0.01042 -0.00904
13 14 15 16 17 18
Frequency 249.85 283.72 318.80 349.34 402.80 449.43
1 -0.04929 0.03612 -0.10089 0.00016 -0.03629 -0.00776
2 0.00868 -0.03094 0.06025 -0.00224 0.03544 0.00213
3 -0.02931 0.05176 -0.06786 -0.01241 -0.03641 -0.00297
4 -0.04538 0.00661 -0.05777 -0.01037 -0.00260 -0.00097
5 0.03301 0.02141 -0.02819 0.05854 -0.04160 -0.01209
6 -0.00148 -0.05422 0.00870 0.01231 0.02210 0.00851
7 -0.06685 -0.04059 -0.06436 -0.03249 -0.04001 0.00501
8 0.00892 0.04601 -0.01706 0.01836 -0.02045 -0.01327
9 -0.03755 -0.05484 0.01778 -0.03784 0.02042 0.01273
10 -0.03751 0.01317 -0.02531 -0.00779 0.04018 0.01236
11 0.08100 -0.01023 -0.03443 0.10521 -0.02271 -0.00468
12 0.04876 -0.06925 -0.00410 0.08843 -0.02675 -0.00954
13 -0.02650 0.01271 0.00502 0.00141 0.04739 0.00777
14 0.02862 -0.02607 -0.02771 -0.02098 0.04002 0.02672
15 0.04265 0.06981 0.01774 0.00916 -0.01199 -0.03988
16 0.04477 -0.00396 0.01599 -0.01052 0.05789 0.01761
17 -0.00028 -0.02477 -0.03659 -0.01425 0.05334 -0.00160
18 0.02903 0.10522 0.02804 -0.01069 -0.00046 0.12107
19 0.05256 -0.01110 0.02006 -0.01936 0.06442 0.01041
20 -0.04932 0.01469 -0.02407 0.04006 0.06941 0.03084
21 -0.01232 -0.01858 -0.01207 -0.00532 0.03782 -0.09067
22 0.01482 -0.00611 0.04810 -0.00659 0.03967 -0.00453
23 -0.07031 0.03399 -0.00063 0.04369 0.05976 0.00046
24 -0.03166 -0.08754 -0.02648 0.02930 -0.00830 -0.00385
25 -0.04386 0.01669 0.05507 0.01462 0.02100 -0.00932
26 -0.04210 -0.00270 -0.01057 0.02609 0.05289 -0.01712
27 0.00187 0.05029 0.01920 0.01006 -0.00351 0.10662
28 -0.04620 0.02072 0.05412 0.01446 0.01256 -0.01939
29 0.00854 -0.03318 -0.00705 -0.03786 0.00537 0.03191
30 0.03604 0.10877 0.03208 -0.02154 0.02764 -0.13340
31 0.01852 -0.00281 0.03612 0.03361 -0.04332 -0.01574
32 -0.00718 -0.01733 0.01959 -0.08021 -0.03283 0.00902
33 0.00827 0.02912 0.00928 -0.02339 0.01543 -0.06713
34 0.08104 -0.02355 -0.01540 -0.04031 -0.05278 0.00076
35 0.04545 -0.00914 -0.01343 -0.14071 -0.03025 -0.01468
36 -0.00270 -0.03070 -0.01341 -0.02542 -0.00441 0.02387
37 0.02658 -0.01485 0.02814 0.02267 -0.04909 0.00528
38 -0.08664 -0.00559 0.11767 0.00249 -0.11454 -0.01786
39 -0.01390 -0.01524 0.00854 -0.00068 -0.02140 0.02232
40 -0.08571 0.14096 -0.19073 -0.03604 -0.11587 -0.02365
41 0.01046 -0.05194 0.08961 -0.01924 0.06700 0.00818
42 -0.03808 0.07603 -0.08920 -0.02001 -0.05596 -0.00675
43 -0.02115 0.05484 -0.18067 0.07937 -0.12057 -0.02443
44 0.00422 -0.03840 0.08156 -0.01613 0.05758 0.00637
45 -0.03174 0.06589 -0.08863 -0.01713 -0.05593 -0.00676
46 -0.04307 -0.05387 0.02152 -0.02630 0.07721 0.01402
47 -0.00728 -0.05618 0.12750 -0.04676 0.09946 0.01428
48 -0.05523 0.12068 -0.12423 -0.03590 -0.08650 -0.01260
49 0.08977 -0.01877 0.02713 -0.04824 0.04700 0.02371
50 0.03038 -0.04141 -0.03063 -0.04253 0.04993 -0.03171
51 0.03967 0.13940 0.03750 0.00006 -0.01420 0.28684
52 0.08565 -0.02222 -0.00079 -0.04438 0.06687 0.02123
53 -0.06133 0.03020 -0.01099 0.05373 0.06447 0.04083
54 -0.03261 -0.07801 -0.03271 -0.00847 0.07117 -0.18160
55 0.01696 -0.01325 0.04431 -0.00508 0.04205 -0.00183
56 -0.10917 0.07106 0.02811 0.05059 0.03607 -0.02210
57 -0.07136 -0.22138 -0.06524 0.05868 -0.03743 0.02390
58 -0.09380 0.03288 0.04672 0.05664 0.04671 -0.00018
59 -0.06991 0.00896 -0.01704 0.04829 0.07224 -0.05128
60 -0.01405 0.04379 0.01903 0.02311 -0.01999 0.29000
61 -0.01566 -0.01219 0.07571 0.07146 -0.09208 -0.00721
62 -0.11689 -0.00655 0.14895 0.02274 -0.15013 -0.00647
63 0.01185 -0.00845 -0.00839 0.01494 0.01650 -0.02930
19 20 21 22 23 24
Frequency 533.70 534.72 558.72 606.19 655.93 678.80
1 -0.01713 -0.04982 -0.05653 0.00510 -0.02074 -0.08694
2 -0.00998 -0.02825 -0.02787 -0.00792 -0.00399 -0.01816
3 0.01088 0.02510 0.02471 -0.01500 0.00320 0.01452
4 -0.01267 -0.03568 -0.05088 0.01225 -0.01006 -0.02751
5 -0.03980 -0.00929 0.04954 -0.13186 0.00295 0.01118
6 -0.06689 -0.01480 -0.02466 -0.13041 -0.00888 -0.00041
7 0.01786 0.08868 0.07264 -0.01188 0.01598 0.05187
8 0.02207 -0.02333 0.00157 0.05765 0.00272 -0.01442
9 0.01131 0.03853 -0.00489 0.04264 0.00139 0.01625
10 -0.03520 -0.04003 -0.08474 0.00147 -0.00516 0.03811
11 -0.04259 0.01298 0.00037 0.05569 0.01565 0.04675
12 -0.02603 -0.02993 0.01045 0.06921 0.00230 -0.04309
13 -0.01818 -0.03635 -0.04992 0.00199 -0.00540 0.04474
14 0.02950 0.06752 -0.04791 -0.01711 0.05822 -0.00465
15 0.13918 -0.07639 -0.00727 -0.02807 0.00132 -0.05077
16 0.02429 0.02022 0.02887 -0.00004 -0.07466 0.01659
17 0.05091 0.05021 -0.08612 -0.02911 0.07955 -0.00684
18 0.02204 -0.01491 -0.01100 -0.01693 0.02755 0.05859
19 0.04329 0.03771 0.03382 -0.00646 -0.06415 -0.00267
20 0.02584 -0.00194 -0.00613 -0.00024 -0.06258 0.04830
21 -0.05716 0.06297 -0.01884 0.01018 -0.01890 -0.05480
22 0.01628 -0.00773 0.11557 0.00293 0.00853 -0.04967
23 -0.02249 0.00121 0.04399 0.01222 -0.03614 -0.01297
24 0.08333 -0.08065 0.01559 -0.01636 0.00102 0.06874
25 -0.04200 -0.05353 0.06232 0.01014 0.09606 -0.00889
26 0.02753 0.00443 0.05893 -0.00027 -0.06595 -0.01357
27 -0.05739 0.05836 0.00271 0.01383 -0.02422 -0.06571
28 -0.02734 -0.03920 0.02559 0.00300 0.06983 0.00363
29 0.03427 0.01973 0.01372 -0.01312 0.06269 -0.05488
30 -0.00268 0.04367 -0.02202 -0.01677 0.00053 0.02899
31 0.01740 0.03845 -0.02294 -0.00680 0.02773 -0.00160
32 -0.01465 -0.03470 0.02546 -0.00164 0.05281 -0.04645
33 -0.03255 0.00904 0.00811 0.01091 0.02542 0.06343
34 -0.01664 -0.00892 -0.02091 0.01059 -0.07621 0.04340
35 -0.06035 -0.06569 0.03212 0.01718 -0.02073 0.01866
36 0.00051 -0.02468 0.01126 0.00136 0.01222 -0.01818
37 0.03311 0.03921 -0.03214 -0.01717 0.04308 -0.04129
38 0.00959 0.03093 -0.04022 -0.00181 -0.04638 0.02632
39 0.00795 -0.00889 -0.00086 -0.00813 -0.04149 -0.02241
40 0.12634 0.02596 0.02758 0.28941 0.00437 -0.09816
41 0.02176 -0.03309 -0.06754 0.13739 -0.00335 -0.02243
42 0.04130 0.04334 0.04594 0.04096 0.00851 0.01305
43 -0.11400 -0.03858 0.05402 -0.33765 -0.01420 -0.06430
44 -0.00478 -0.03802 -0.05674 0.02467 -0.00717 -0.02114
45 0.06068 0.04953 0.04937 0.11265 0.01231 0.00819
46 -0.05555 -0.11713 -0.19734 0.03608 -0.04452 -0.10770
47 0.02231 -0.04956 -0.11204 0.14510 -0.01206 -0.03151
48 0.09037 0.07272 0.07911 0.12929 0.01939 0.01780
49 0.06328 0.06198 0.05087 -0.02330 -0.02625 -0.03714
50 0.10792 0.07192 -0.07432 -0.05995 0.10925 -0.05682
51 -0.10938 0.02825 0.01023 0.04592 0.05383 0.10959
52 0.06605 0.07336 -0.06523 -0.02500 -0.00647 0.02320
53 0.04313 -0.03727 0.04210 -0.00181 -0.08677 0.04763
54 -0.21624 0.17246 -0.00972 0.07344 -0.02817 -0.12712
55 0.02207 -0.00763 0.11777 0.00401 0.00107 -0.04625
56 -0.07751 -0.03686 0.05079 0.01506 0.09794 -0.03520
57 0.11910 -0.16778 0.04364 0.00443 0.04470 0.11808
58 -0.07724 -0.08148 0.05505 0.02635 0.06216 0.03786
59 0.02809 -0.02477 0.04842 -0.00110 -0.08969 0.02962
60 -0.16788 0.10612 0.02076 0.06524 -0.02144 -0.12234
61 0.03115 0.08468 -0.08567 0.01852 -0.01421 0.10405
62 0.04530 0.04775 -0.06817 -0.03528 -0.18239 -0.02597
63 -0.09769 0.00985 0.00302 0.14766 0.26077 0.35597
25 26 27 28 29 30
Frequency 681.91 724.50 761.90 797.78 816.45 840.30
1 -0.07903 -0.05347 -0.00905 0.05742 0.01448 -0.00089
2 -0.02151 -0.00734 0.01153 0.01618 0.00571 0.02138
3 0.00711 0.00818 -0.00500 -0.01057 -0.00357 -0.01910
4 -0.02334 -0.01308 -0.01413 -0.00380 -0.00317 -0.01967
5 0.00153 0.01690 0.03091 -0.00912 -0.00088 0.02817
6 -0.02247 -0.00538 -0.01980 0.00377 -0.00095 -0.02960
7 0.04251 0.02155 -0.00504 -0.01782 -0.00414 -0.00911
8 -0.00078 0.00273 0.01788 -0.00343 -0.00072 0.02641
9 0.01162 -0.00512 -0.02632 0.00373 0.00110 -0.02871
10 0.02351 0.01568 -0.02503 -0.05291 -0.01288 -0.04226
11 0.04753 0.00610 -0.07239 -0.01681 -0.00854 -0.08912
12 0.00636 -0.01629 0.03361 0.01939 0.00505 0.08336
13 0.05303 0.03521 0.01287 -0.03204 -0.01074 0.02055
14 0.00691 -0.02713 0.00738 0.04909 0.01914 -0.01273
15 0.01287 0.09753 0.07375 -0.05687 -0.03522 -0.06910
16 -0.02172 0.00406 -0.00406 -0.03496 -0.01415 0.03966
17 0.04268 0.01416 0.07078 0.05856 0.02575 0.01576
18 0.00086 -0.03328 -0.03771 0.04807 -0.02250 -0.01044
19 -0.02833 0.00378 0.01554 -0.00863 -0.00784 0.04817
20 0.00612 0.01044 0.02883 -0.03379 -0.00198 0.09053
21 0.01219 0.07361 -0.01310 0.02039 -0.05379 0.02382
22 -0.03515 -0.02667 -0.01112 0.06275 0.02860 -0.07739
23 -0.00737 0.01045 0.00441 -0.00534 -0.00102 -0.01810
24 -0.00486 -0.03658 -0.05644 0.03320 0.01135 0.04158
25 0.05861 0.01970 0.02844 0.05078 0.01854 0.00953
26 -0.05889 -0.03333 -0.03381 -0.00855 0.00153 -0.06157
27 -0.00743 0.05110 -0.01583 0.00917 -0.01153 0.01040
28 0.04184 0.01005 0.01331 0.00875 0.00775 0.01987
29 -0.02600 -0.02081 -0.00354 0.01512 -0.01525 -0.02512
30 0.00881 -0.05548 -0.05560 -0.01598 0.12590 0.00254
31 -0.02584 -0.03533 -0.00783 -0.01896 -0.04201 -0.00060
32 -0.00943 0.01090 -0.06001 -0.08784 0.01059 0.03585
33 -0.02695 -0.11802 0.05732 0.01830 -0.17228 0.00682
34 0.01855 0.03374 0.04284 0.07426 0.03537 -0.03235
35 0.01637 -0.00011 0.00350 -0.01454 -0.02153 0.01743
36 -0.00579 0.03846 -0.02770 -0.02871 0.03795 0.01232
37 -0.02143 -0.02317 -0.05600 -0.09356 -0.02098 0.04083
38 -0.02543 0.00698 0.01780 0.01999 0.00220 -0.00646
39 0.04812 0.01008 -0.00238 0.01877 0.03578 -0.00998
40 -0.02686 -0.05625 0.03312 0.08699 0.02594 0.11137
41 -0.00494 -0.01954 -0.02537 0.00341 0.00046 -0.02662
42 0.01842 0.00833 0.00615 -0.00314 -0.00046 0.00852
43 -0.12032 -0.01801 0.07035 0.08117 0.02624 0.10021
44 -0.02102 -0.01293 -0.00774 0.00795 0.00185 -0.01246
45 0.03370 0.00337 0.00753 0.00098 0.00120 0.02948
46 -0.10971 -0.08280 -0.08822 0.04368 0.00615 -0.14060
47 -0.01973 -0.02749 -0.04124 0.00755 0.00129 -0.05691
48 0.03910 0.01419 0.02017 -0.00257 0.00120 0.04412
49 -0.05438 -0.03616 0.01571 0.02547 0.02068 -0.01370
50 0.02592 0.04597 0.03750 0.14390 -0.03007 -0.04955
51 -0.03215 -0.32050 0.19713 -0.13190 0.36572 0.12493
52 0.01696 0.01474 0.08810 -0.00796 0.00407 0.11754
53 -0.01169 0.03025 -0.06227 0.01912 -0.05432 0.07963
54 -0.00799 -0.07277 0.33458 -0.27093 0.23110 -0.10167
55 -0.03980 -0.03560 0.00854 0.04669 0.03248 -0.08548
56 0.06568 0.05520 -0.05399 0.12139 0.00873 -0.01507
57 -0.02493 -0.22868 0.33415 -0.26371 0.11672 -0.26885
58 0.09815 0.05608 0.07332 0.02857 -0.00067 0.05192
59 -0.02874 0.00237 -0.07182 0.00866 0.02163 0.01206
60 -0.03070 -0.00417 0.28571 -0.14393 -0.16448 -0.20829
61 -0.13413 0.09052 0.05859 0.05777 0.04784 -0.00854
62 0.16482 -0.06938 0.05283 0.09901 0.01227 -0.03197
63 -0.66196 0.40782 0.08129 0.02367 0.11194 -0.00051
31 32 33 34 35 36
Frequency 894.49 930.30 986.98 1010.56 1021.34 1065.00
1 -0.04698 -0.07540 0.00349 -0.00171 -0.02301 0.00742
2 -0.01296 0.00192 -0.00264 -0.00619 -0.09234 -0.08829
3 0.00998 -0.00733 0.00341 0.00627 0.09107 -0.08927
4 0.01513 0.01580 -0.00002 0.00656 0.08809 -0.00423
5 0.01424 0.03452 -0.00106 0.00010 0.00878 0.10711
6 -0.00920 -0.03164 0.00135 0.00054 0.00032 0.10246
7 0.00930 0.00635 0.00061 0.00129 0.02352 -0.00060
8 0.01422 0.04325 -0.00259 0.00403 0.06010 -0.02183
9 -0.01630 -0.04609 0.00266 -0.00439 -0.06153 -0.02215
10 0.06995 0.10137 -0.00514 -0.00464 -0.05289 -0.00116
11 -0.01473 -0.08318 0.00548 -0.00103 -0.02293 -0.01687
12 0.00412 0.08744 -0.00957 0.00036 0.02007 -0.01133
13 0.00927 0.02455 -0.00406 -0.00097 -0.02597 -0.00537
14 0.00071 0.01721 -0.00013 -0.00071 -0.00166 0.00089
15 0.05344 -0.05988 0.01156 0.00749 -0.02394 -0.00087
16 -0.02327 -0.02212 -0.00341 0.00233 -0.00402 0.00988
17 0.01155 -0.00098 0.01303 -0.00015 0.00894 -0.00200
18 -0.08879 0.04792 -0.07352 0.01229 0.00836 -0.00083
19 -0.02524 -0.02857 0.00707 -0.00197 0.01530 -0.00091
20 -0.05006 -0.06004 -0.01592 0.00725 0.03129 -0.00927
21 -0.01338 0.00643 0.10134 -0.05613 0.00750 -0.00134
22 0.03762 0.03760 0.00060 0.00020 0.00647 -0.01589
23 -0.00796 0.00165 -0.00023 -0.01876 -0.00178 0.00251
24 0.04808 -0.01829 -0.00069 0.09826 -0.00751 0.00091
25 -0.02861 -0.04886 -0.00075 -0.00292 0.01524 0.00335
26 0.03309 0.05949 0.01059 0.01803 -0.02535 0.00594
27 0.06417 -0.01515 -0.07557 -0.08760 0.00075 0.00121
28 -0.01713 -0.01523 0.00072 -0.00046 -0.00288 0.00411
29 0.02951 0.01814 -0.00583 -0.00597 0.00099 -0.00020
30 -0.05488 0.04170 0.03076 0.01515 0.00354 -0.00022
31 0.00952 -0.00852 -0.00285 -0.00206 -0.00152 0.00211
32 -0.02038 -0.00334 0.00403 0.00396 -0.00252 -0.00022
33 0.04671 -0.02404 -0.01888 -0.01335 -0.00204 -0.00047
34 0.00396 0.00246 0.00158 0.00031 0.00445 0.00223
35 -0.00331 -0.00808 -0.00200 -0.00062 -0.00262 -0.00194
36 -0.01423 0.00313 0.00290 0.00185 -0.00112 -0.00077
37 -0.01295 -0.00200 0.00092 0.00190 -0.00039 -0.00339
38 0.00090 -0.00336 0.00028 0.00063 0.00721 0.00226
39 -0.00599 0.00384 0.00280 0.00170 0.00153 0.00025
40 -0.08452 -0.01890 -0.01282 -0.02838 -0.41945 0.37411
41 -0.00133 -0.02543 0.00388 0.00454 0.07375 0.23336
42 0.00066 0.00698 -0.00094 -0.00057 -0.01165 -0.01895
43 -0.07241 -0.03078 -0.00673 -0.02141 -0.32325 -0.43949
44 -0.00321 -0.01647 0.00225 0.00168 0.02795 -0.06559
45 -0.00505 0.02730 -0.00587 -0.00756 -0.11054 0.17463
46 -0.02868 -0.18157 0.02319 0.02431 0.36201 0.04040
47 -0.00297 -0.05247 0.00706 0.00723 0.10966 0.19651
48 -0.00159 0.04271 -0.00680 -0.00755 -0.10686 0.20580
49 0.01877 -0.00699 0.01554 0.00821 -0.00310 0.05487
50 -0.07719 0.06664 -0.07585 0.02569 0.01780 0.02863
51 0.46896 -0.22654 0.40735 -0.08893 -0.01942 0.00415
52 -0.05881 -0.06220 -0.02113 0.01951 0.02032 0.01309
53 -0.04810 -0.02283 0.11329 -0.06826 0.03481 -0.01632
54 0.06438 -0.12166 -0.58125 0.32636 -0.01419 -0.00563
55 0.01668 0.04320 0.00205 -0.02928 0.01145 -0.01801
56 0.07468 -0.03351 -0.00555 0.09915 -0.01872 0.01631
57 -0.36362 0.11139 0.01701 -0.54828 0.03536 0.00595
58 -0.09609 -0.09826 0.03631 0.05393 0.00023 0.03612
59 0.06719 -0.00651 -0.07398 -0.08023 -0.02795 0.02853
60 -0.28740 0.14810 0.42192 0.53476 -0.04341 0.00108
61 0.01528 0.04796 -0.00019 -0.00235 -0.02937 -0.01155
62 0.01701 0.02582 -0.00240 -0.00298 -0.01534 -0.01118
63 -0.00715 0.00648 0.00737 0.00439 0.01201 0.02242
37 38 39 40 41 42
Frequency 1079.69 1121.53 1156.70 1182.69 1203.08 1231.92
1 0.00286 0.00209 0.00024 0.00026 -0.05207 -0.03094
2 -0.00353 -0.00106 -0.00182 0.00076 0.03255 0.02059
3 -0.01684 0.00244 -0.00064 0.00121 -0.03602 -0.01968
4 -0.00760 0.01493 -0.00078 -0.01066 0.17236 0.07666
5 0.01224 -0.00801 0.00148 0.00255 -0.05474 -0.01894
6 0.01417 0.00751 0.00250 -0.00791 0.06711 0.01838
7 -0.00082 -0.00037 0.00076 0.00029 -0.02247 -0.01213
8 -0.00942 0.00312 -0.00122 -0.00165 0.01519 0.00175
9 0.00449 -0.00283 0.00122 0.00243 -0.01744 -0.00149
10 0.01263 -0.05465 -0.00620 0.02883 -0.07971 0.06986
11 0.00844 0.00952 0.00631 0.00025 0.01535 0.00764
12 -0.00745 -0.00216 -0.00093 0.00225 -0.01970 -0.00684
13 0.01432 0.07022 0.00225 -0.04526 0.06649 -0.16125
14 -0.02076 -0.03288 -0.01702 0.00011 0.00509 -0.02444
15 0.00059 -0.01031 -0.00304 0.00237 -0.00460 0.00011
16 -0.08468 -0.03646 -0.06780 0.00599 0.01875 -0.03610
17 0.04110 0.09000 0.00459 0.01521 0.00038 0.01136
18 0.01119 0.01636 0.00356 0.00377 -0.00320 0.00500
19 0.01043 -0.00370 0.03947 -0.03680 -0.01961 0.04263
20 0.09568 -0.06600 0.00421 0.03551 -0.00258 0.03422
21 0.01641 -0.01174 -0.00099 0.00834 -0.00045 0.00429
22 0.13954 0.03559 -0.01622 0.00897 -0.00287 0.02362
23 -0.01858 -0.00044 -0.05068 -0.04995 -0.00514 0.01258
24 -0.00772 -0.00305 -0.00927 -0.01068 -0.00069 0.00088
25 -0.01539 -0.02215 -0.01292 0.02661 -0.01194 0.03329
26 -0.06170 0.07633 0.06663 -0.00435 0.00404 -0.04061
27 -0.01437 0.01881 0.01409 -0.00042 0.00126 -0.00791
28 -0.04055 -0.02722 0.06625 -0.00783 0.01885 -0.07605
29 -0.04136 -0.13562 0.04553 -0.01239 0.01301 -0.05158
30 -0.00673 -0.02583 0.00603 -0.00193 0.00037 -0.00452
31 -0.02600 -0.05477 0.06937 0.01172 0.02302 0.03247
32 -0.00684 -0.01653 0.03989 0.00939 0.00783 0.02610
33 0.00731 0.00755 -0.00886 -0.00021 -0.00149 0.00016
34 -0.00849 -0.02530 0.01306 -0.00045 0.01110 0.00503
35 0.01508 0.04193 -0.02720 -0.00179 -0.01478 -0.00605
36 0.00474 0.01575 -0.00889 -0.00021 -0.00645 -0.00277
37 0.03727 0.06881 -0.06549 -0.00352 -0.01765 -0.00322
38 0.00625 0.00711 -0.00575 0.00128 0.01131 0.01876
39 -0.00756 -0.01396 0.01391 0.00133 0.00579 0.00551
40 0.06905 -0.00796 0.00316 -0.00172 0.01550 -0.00517
41 0.02122 -0.00652 0.00482 0.00288 -0.12598 -0.06733
42 -0.00201 0.00157 -0.00071 -0.00015 0.00091 -0.00279
43 -0.02648 -0.00173 -0.00469 0.00587 -0.01683 -0.01207
44 -0.00977 -0.00181 -0.00120 0.00283 -0.03576 -0.01339
45 0.02666 0.00340 0.00153 -0.00791 0.14238 0.06731
46 -0.01922 -0.00405 0.00493 0.00957 -0.33611 -0.17744
47 0.01465 -0.00600 0.00454 0.00198 -0.11200 -0.06067
48 0.02939 0.00201 0.00207 -0.00736 0.10871 0.04764
49 -0.35983 0.00502 -0.38248 0.27210 0.04867 0.04970
50 -0.14013 0.11536 -0.21223 0.20171 0.01026 0.08226
51 -0.01937 0.03989 -0.03003 0.02702 0.02277 0.01268
52 -0.12567 0.17844 0.31945 -0.47588 -0.18430 0.28821
53 0.16446 -0.14839 -0.12483 0.23923 0.06913 -0.07251
54 0.05214 -0.04281 -0.03438 0.06538 0.02223 -0.02526
55 0.15670 0.04175 0.00995 0.04658 -0.00209 0.01749
56 -0.14189 -0.08353 -0.45391 -0.56139 -0.05142 0.17021
57 -0.05296 -0.00369 -0.08311 -0.10260 -0.00849 0.03119
58 -0.27109 0.24448 0.10285 0.32088 -0.12697 0.23083
59 -0.24194 0.25397 0.14755 0.18860 -0.06990 0.08403
60 -0.00745 0.01421 0.02048 0.00558 -0.00097 -0.00668
61 0.03076 0.04085 -0.14121 -0.01935 -0.15373 -0.16896
62 0.00308 -0.00766 -0.04908 -0.00761 -0.07207 -0.07822
63 -0.00289 0.00017 0.00703 -0.00472 0.01324 -0.00894
43 44 45 46 47 48
Frequency 1265.33 1314.68 1380.19 1401.57 1418.19 1468.37
1 0.01199 0.00557 0.00969 0.13624 0.01412 0.02753
2 -0.00854 -0.00571 0.00329 0.02979 -0.00160 -0.03550
3 0.01103 0.00709 -0.00120 -0.01767 0.01079 0.01461
4 -0.05297 -0.02908 0.00353 -0.04900 -0.02431 0.02370
5 0.01160 0.00541 0.00029 0.01774 0.00694 -0.00713
6 -0.02025 -0.00672 0.00105 -0.01899 -0.00943 -0.00447
7 0.00653 0.00556 0.00072 0.00221 0.00180 -0.01143
8 -0.00415 0.00332 0.00046 -0.00953 -0.00361 -0.01048
9 0.00596 -0.00372 -0.00106 0.00975 0.00446 0.01230
10 0.00043 -0.01683 0.00300 0.00469 0.01386 -0.00334
11 0.00081 -0.02205 -0.00346 -0.00293 -0.00484 0.00314
12 0.00763 0.00699 0.00220 0.00313 0.00489 -0.00209
13 0.02628 0.06048 -0.02184 0.00741 0.00218 -0.00040
14 -0.06817 0.07609 0.11598 -0.00958 0.01859 -0.00401
15 -0.01368 0.00818 0.01647 -0.00037 0.00296 -0.00058
16 -0.00779 0.04211 -0.09218 0.01263 0.00261 -0.00331
17 0.05559 0.00754 -0.05783 0.00983 -0.01824 0.00092
18 0.01110 -0.00025 -0.00629 0.00139 -0.00344 0.00030
19 -0.01659 0.00720 0.10035 -0.00965 -0.00799 0.00288
20 0.00651 -0.03456 -0.04253 0.00031 -0.00476 0.00203
21 0.00247 -0.00660 -0.01276 0.00070 -0.00043 0.00017
22 0.01506 0.02854 -0.00614 0.00080 -0.01241 0.00198
23 0.01662 -0.01455 0.10375 -0.01106 0.00979 -0.00267
24 0.00265 -0.00449 0.01992 -0.00205 0.00250 -0.00059
25 -0.04462 -0.03065 -0.09232 0.00238 0.01958 -0.00312
26 0.01247 -0.03962 -0.06312 0.00734 0.00783 -0.00177
27 0.00374 -0.00482 -0.00710 0.00101 0.00039 -0.00017
28 0.03092 -0.09014 0.11295 -0.00552 0.01465 -0.00172
29 -0.09037 -0.02872 -0.06900 -0.00098 0.03513 -0.00120
30 -0.01655 0.00155 -0.01729 0.00022 0.00519 -0.00005
31 0.10033 0.07070 -0.00465 0.00688 -0.11051 0.01451
32 0.08108 0.05119 -0.00106 0.00713 -0.06594 0.00742
33 -0.00464 0.00064 -0.00239 0.00010 0.00850 -0.00141
34 0.01146 0.01077 -0.00409 -0.00031 0.04036 -0.00593
35 -0.02362 -0.02573 0.01417 -0.00194 -0.01963 0.00311
36 -0.00789 -0.00885 0.00497 -0.00033 -0.01360 0.00204
37 -0.05501 -0.02609 0.00060 -0.00454 0.06596 -0.00896
38 0.00831 0.01309 -0.00331 -0.00276 0.06466 -0.00959
39 0.01500 0.00839 -0.00052 0.00016 0.00064 -0.00004
40 0.01795 0.02264 -0.03965 -0.45305 0.03397 -0.11813
41 0.04618 0.03232 -0.02164 -0.20692 0.08444 0.63659
42 0.00422 0.00573 -0.00954 -0.12514 0.00367 -0.07274
43 0.02649 0.01922 -0.04340 -0.48376 -0.04396 0.08391
44 0.01135 0.00661 0.00700 0.07793 0.05380 0.12151
45 -0.05505 -0.03748 0.01717 0.19364 -0.13326 -0.50792
46 0.08938 0.05045 -0.03095 -0.29929 -0.04915 -0.34918
47 0.02513 0.01283 -0.02337 -0.22914 -0.09569 -0.12483
48 -0.03527 -0.02055 0.01136 0.14694 -0.03440 0.29695
49 0.28243 -0.29715 0.05582 -0.01752 -0.00380 0.00537
50 0.25688 -0.23081 0.04533 -0.01024 -0.02338 0.00737
51 0.03938 -0.03395 0.00582 -0.00406 -0.00644 0.00158
52 0.00481 -0.27549 -0.11266 -0.01160 0.03267 -0.00229
53 -0.00189 0.09480 0.05546 0.00133 -0.02268 0.00422
54 -0.00264 0.02776 0.01693 -0.00008 -0.00602 0.00123
55 0.01272 0.00877 0.00713 -0.00167 -0.00500 0.00041
56 0.06321 0.28880 -0.08087 0.02186 -0.08965 0.01547
57 0.01033 0.05556 -0.01592 0.00375 -0.01689 0.00267
58 -0.31048 0.34122 0.04833 -0.00817 -0.03199 0.01000
59 -0.16407 0.20282 0.02536 0.00087 -0.02454 0.00687
60 -0.00941 0.00953 -0.00168 0.00108 -0.00195 0.00055
61 -0.34093 -0.23758 0.00233 0.01355 -0.63858 0.10205
62 -0.15003 -0.10701 -0.00239 0.00713 -0.32444 0.05410
63 0.02459 0.02059 -0.00062 0.00835 0.05246 -0.01317
49 50 51 52 53 54
Frequency 1475.36 1504.78 1538.95 1647.00 1672.53 1855.95
1 0.00275 0.00564 0.00412 -0.00194 -0.00237 0.00615
2 -0.02258 -0.00026 0.00054 0.00030 -0.00021 0.00232
3 -0.04175 0.00009 -0.00076 -0.00007 -0.00020 -0.00191
4 -0.01324 -0.01029 -0.01023 0.00710 0.00828 -0.03049
5 -0.01478 -0.00249 0.00200 -0.00373 0.00440 -0.03071
6 -0.02107 0.00175 -0.00010 0.00298 -0.00338 0.02972
7 0.00360 0.00257 0.00084 -0.00034 -0.00321 0.01411
8 0.00378 0.00374 -0.00190 0.00194 -0.00484 0.02205
9 -0.00028 -0.00417 0.00207 -0.00216 0.00505 -0.02217
10 0.00288 -0.01146 -0.01280 -0.00053 0.00147 0.00528
11 0.00048 -0.01199 0.00898 -0.00710 0.00783 -0.00152
12 0.00354 0.00142 -0.00151 -0.00031 -0.00200 0.00082
13 0.00089 0.06484 0.09486 -0.05183 -0.03767 0.00518
14 0.00191 0.07398 -0.05185 0.09408 -0.10714 0.00236
15 0.00089 0.01047 -0.01038 0.01761 -0.01684 0.00151
16 0.00046 0.00739 -0.09834 0.07841 0.09606 -0.00602
17 -0.00085 -0.06873 -0.06395 -0.03008 0.08782 -0.00177
18 -0.00018 -0.01348 -0.00819 -0.00862 0.01236 -0.00049
19 0.00030 -0.09142 -0.00240 -0.14283 -0.04901 0.00610
20 -0.00163 0.00315 0.06977 0.07522 -0.04440 -0.00099
21 -0.00035 0.00454 0.01288 0.02076 -0.00606 -0.00066
22 -0.00137 0.02708 0.05649 0.06284 0.03383 -0.00610
23 0.00143 0.11718 -0.04282 -0.08004 0.11616 0.00092
24 0.00035 0.02070 -0.01085 -0.01781 0.02041 0.00031
25 0.00008 0.05388 -0.08827 -0.06996 -0.09799 0.01309
26 0.00035 -0.05230 -0.05491 0.00888 -0.10007 -0.00001
27 0.00003 -0.01237 -0.00577 0.00483 -0.01408 -0.00084
28 0.00261 -0.10522 -0.00632 0.10482 0.04795 -0.01556
29 0.00455 -0.01379 0.10490 -0.06383 0.06712 0.01540
30 0.00057 0.00392 0.01945 -0.01744 0.00933 0.00462
31 -0.01548 0.03095 -0.00385 -0.00020 -0.00218 0.13221
32 -0.00849 0.02855 -0.01122 -0.01297 -0.01628 -0.16632
33 0.00149 0.00339 0.00069 -0.00531 -0.00355 -0.06693
34 0.00602 0.00243 0.00412 -0.00691 -0.00218 -0.07910
35 -0.00314 -0.01201 -0.00869 0.01530 0.00500 0.10523
36 -0.00215 -0.00381 -0.00318 0.00559 0.00186 0.04192
37 0.00951 -0.00959 -0.00001 0.00076 0.00047 -0.00990
38 0.00947 -0.00250 0.00056 0.00001 0.00072 0.01707
39 0.00041 0.00104 -0.00064 0.00026 0.00003 0.00567
40 -0.39537 -0.01016 0.00189 0.00113 0.00236 0.00483
41 0.08993 0.00568 -0.01255 0.00309 -0.00135 0.00877
42 -0.12445 -0.00401 -0.00069 0.00104 0.00099 -0.00107
43 0.37684 -0.00140 -0.00727 0.00583 -0.00256 0.00208
44 -0.19394 0.00187 -0.00028 -0.00109 -0.00034 0.00276
45 0.33115 0.00021 0.00967 -0.00198 -0.00002 -0.00728
46 0.05252 -0.00124 0.00704 -0.00379 -0.00125 -0.01093
47 0.47103 0.00150 -0.00176 0.00092 -0.00147 -0.00730
48 0.48882 0.01001 -0.00602 0.00327 -0.00309 0.00605
49 -0.00147 0.12318 0.28442 0.01178 -0.13678 0.00552
50 -0.00233 -0.00124 0.19842 -0.08661 -0.06748 0.00276
51 -0.00077 -0.00507 0.02626 -0.01920 -0.00620 0.00380
52 -0.00261 0.30523 0.16816 0.19632 -0.00270 -0.00549
53 -0.00011 -0.18531 -0.00100 -0.07930 -0.07537 0.00321
54 0.00021 -0.04880 -0.00126 -0.02447 -0.01572 0.00200
55 -0.00071 0.06519 0.04729 0.05899 0.05735 -0.00388
56 -0.00489 -0.37124 0.18657 0.09002 -0.12284 -0.01257
57 -0.00100 -0.07521 0.03068 0.01174 -0.02764 -0.00249
58 -0.00113 -0.00357 0.26823 0.02398 0.15253 -0.01849
59 -0.00034 -0.09803 0.17850 0.07768 0.05634 -0.02746
60 0.00026 -0.02330 0.01833 0.01250 0.00190 -0.00326
61 -0.10612 0.02287 -0.01182 -0.00930 0.00008 -0.14400
62 -0.05139 0.01604 -0.00428 -0.00893 -0.00157 -0.08281
63 -0.00013 0.00283 0.00707 -0.00434 -0.00153 0.00936
55 56 57 58 59 60
Frequency 1889.70 3079.04 3140.92 3191.75 3196.24 3218.24
1 0.01912 0.03965 0.01131 0.03245 0.00129 -0.00018
2 0.01035 0.03154 -0.05778 -0.05637 -0.00219 -0.00045
3 -0.00983 -0.00895 -0.06340 0.06000 0.00206 0.00042
4 -0.10300 -0.00056 -0.00041 -0.00033 0.00009 0.00021
5 -0.13866 0.00247 -0.00059 -0.00189 -0.00011 0.00014
6 0.13892 -0.00237 -0.00094 0.00198 0.00011 0.00002
7 0.05587 -0.00061 -0.00004 0.00016 -0.00004 -0.00016
8 0.09346 -0.00110 -0.00017 0.00068 0.00001 -0.00017
9 -0.09487 0.00112 -0.00005 -0.00064 -0.00007 -0.00001
10 0.01342 0.00013 0.00002 -0.00012 0.00001 0.00026
11 0.00694 -0.00047 -0.00005 0.00016 0.00005 0.00013
12 -0.00411 0.00052 0.00014 -0.00032 -0.00002 -0.00013
13 -0.01281 0.00022 -0.00002 -0.00050 -0.00044 -0.00088
14 -0.01311 0.00012 -0.00005 0.00000 -0.00048 -0.00145
15 0.00353 0.00006 0.00004 -0.00003 -0.00009 -0.00023
16 0.00286 -0.00042 -0.00058 -0.00073 -0.00813 -0.02162
17 0.00548 0.00026 0.00078 0.00074 0.01447 0.03223
18 0.00018 0.00008 0.00018 0.00018 0.00304 0.00693
19 0.00185 -0.00033 0.00028 0.00184 -0.02583 -0.01368
20 0.00008 -0.00041 0.00048 0.00387 -0.05127 -0.03322
21 -0.00085 -0.00005 0.00008 0.00065 -0.00860 -0.00574
22 0.00157 -0.00100 -0.00024 0.00049 0.04980 -0.03406
23 0.00175 -0.00000 -0.00007 -0.00003 0.00476 0.00016
24 0.00029 0.00003 -0.00000 -0.00003 -0.00137 0.00156
25 -0.00610 -0.00001 -0.00023 0.00093 -0.01228 0.02864
26 -0.00262 0.00008 0.00030 -0.00156 0.01585 -0.04246
27 -0.00012 0.00002 0.00007 -0.00033 0.00355 -0.00923
28 0.00872 -0.00009 -0.00001 -0.00009 0.00054 -0.00111
29 0.00005 0.00023 0.00005 0.00003 0.00034 -0.00024
30 -0.00163 0.00005 0.00001 0.00001 0.00001 -0.00001
31 -0.03237 0.00015 -0.00002 -0.00012 -0.00009 0.00050
32 0.03721 0.00003 0.00002 0.00010 -0.00001 -0.00011
33 0.01587 -0.00001 0.00001 0.00006 -0.00000 -0.00010
34 0.01812 -0.00000 0.00002 0.00006 0.00009 -0.00048
35 -0.02361 -0.00005 -0.00001 -0.00009 0.00014 0.00013
36 -0.00960 -0.00001 -0.00001 -0.00003 0.00002 0.00010
37 0.00225 0.00011 -0.00002 -0.00006 -0.00004 -0.00013
38 -0.00334 -0.00034 0.00006 0.00022 0.00003 0.00070
39 -0.00122 -0.00009 0.00003 0.00006 0.00003 0.00016
40 0.03223 -0.11103 -0.15448 0.07822 0.00230 0.00143
41 0.03538 0.04728 0.03936 -0.03452 -0.00110 -0.00054
42 0.00173 0.52359 0.69761 -0.33564 -0.00986 -0.00702
43 0.02270 -0.12494 0.11324 0.03960 0.00161 0.00099
44 0.00477 -0.67603 0.57353 0.17959 0.00714 0.00604
45 -0.03117 -0.20732 0.15977 0.06793 0.00261 0.00185
46 -0.05299 -0.22209 -0.08759 -0.49570 -0.01908 -0.00020
47 -0.03223 0.25065 0.08499 0.53396 0.02045 0.00012
48 0.02670 -0.20947 -0.09300 -0.45436 -0.01746 -0.00016
49 -0.00098 0.00353 0.00611 0.00633 0.11545 0.25963
50 -0.00254 -0.00452 -0.00882 -0.00906 -0.16591 -0.36748
51 0.01166 -0.00123 -0.00191 -0.00171 -0.03481 -0.07738
52 0.00070 0.00166 -0.00253 -0.02079 0.29311 0.17916
53 -0.00111 0.00388 -0.00520 -0.04323 0.60480 0.37844
54 0.00070 0.00028 -0.00092 -0.00728 0.10242 0.06440
55 0.00122 0.00948 0.00259 -0.00332 -0.58773 0.39368
56 0.00309 0.00047 0.00024 -0.00014 -0.04651 0.02736
57 0.00268 -0.00029 -0.00012 0.00021 0.01813 -0.01342
58 0.00928 0.00003 0.00211 -0.01129 0.13502 -0.33199
59 0.00832 -0.00063 -0.00318 0.01717 -0.20065 0.49584
60 0.00195 -0.00009 -0.00061 0.00377 -0.04369 0.10850
61 0.04744 -0.00301 0.00006 0.00160 0.00056 0.00433
62 0.02111 0.00190 -0.00111 -0.00239 -0.00029 -0.00562
63 -0.01448 0.00140 -0.00050 -0.00115 -0.00044 -0.00251
61 62 63
Frequency 3227.22 3244.23 3709.09
1 0.00112 0.00063 0.00019
2 -0.00264 -0.00114 0.00025
3 0.00223 -0.00031 0.00001
4 0.00034 -0.00041 -0.00154
5 -0.00059 -0.00053 0.00183
6 0.00076 0.00043 -0.00242
7 0.00005 0.00030 -0.00012
8 0.00014 0.00040 -0.00081
9 -0.00009 -0.00019 0.00097
10 -0.00007 -0.00057 -0.00032
11 0.00012 -0.00003 -0.00044
12 -0.00045 0.00004 0.00090
13 0.00169 0.00204 0.00266
14 0.00099 0.00148 -0.00020
15 0.00024 0.00018 -0.00006
16 0.01749 0.03721 -0.00061
17 -0.02332 -0.05196 0.00013
18 -0.00504 -0.01126 0.00010
19 -0.01732 -0.01137 0.00025
20 -0.03691 -0.01870 0.00026
21 -0.00624 -0.00302 0.00003
22 -0.05470 0.01554 0.00001
23 -0.00468 0.00306 0.00031
24 0.00162 -0.00006 0.00007
25 -0.02212 0.02316 -0.00041
26 0.03577 -0.03617 0.00096
27 0.00779 -0.00782 0.00019
28 0.00094 -0.00065 0.00028
29 0.00088 -0.00048 0.00004
30 0.00012 -0.00002 -0.00013
31 -0.00004 0.00103 -0.00491
32 0.00108 -0.00021 0.00246
33 0.00026 -0.00025 0.00164
34 0.00019 -0.00061 0.00186
35 -0.00007 0.00041 -0.00150
36 -0.00006 0.00019 -0.00076
37 -0.00014 -0.00042 -0.02623
38 0.00011 0.00072 0.05073
39 0.00004 0.00024 0.01734
40 0.00364 -0.00183 -0.00091
41 -0.00151 0.00047 0.00045
42 -0.01558 0.00897 0.00199
43 0.00295 0.00130 -0.00106
44 0.01391 0.00542 -0.00353
45 0.00469 0.00159 -0.00159
46 -0.01974 -0.00763 0.00140
47 0.02068 0.00803 -0.00120
48 -0.01764 -0.00700 0.00067
49 -0.18287 -0.42620 0.00311
50 0.25541 0.59958 -0.00254
51 0.05383 0.12674 -0.00047
52 0.19359 0.10858 -0.00320
53 0.40279 0.22003 -0.00575
54 0.06814 0.03680 -0.00100
55 0.60822 -0.18176 -0.00142
56 0.04520 -0.01725 0.00013
57 -0.01934 0.00577 0.00007
58 0.25596 -0.27692 0.00387
59 -0.38859 0.41576 -0.00821
60 -0.08476 0.09162 -0.00186
61 0.00164 0.00334 0.44047
62 0.00039 -0.00854 -0.81236
63 -0.00050 -0.00288 -0.28427
----------------------------------------------------------------------------
Normal Eigenvalue || Derivative Dipole Moments (debye/angs)
Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ]
------ ---------- || ------------------ ------------------ -----------------
1 -129.219 || 0.094 -0.217 0.028
2 -108.334 || -0.094 -0.103 0.283
3 -25.692 || 0.076 0.060 -0.071
4 19.782 || -0.014 0.041 -0.121
5 25.404 || -0.010 -0.024 0.102
6 50.498 || -0.091 -0.061 -0.175
7 75.624 || -0.028 0.246 0.130
8 82.279 || -0.008 -0.082 0.167
9 89.032 || 0.014 -0.030 0.142
10 105.525 || 0.084 -0.161 0.301
11 119.961 || -0.008 -0.011 0.083
12 159.547 || 0.127 0.024 0.024
13 249.846 || -0.005 -0.345 -0.020
14 283.723 || 0.212 0.002 0.081
15 318.799 || 0.166 0.300 -0.123
16 349.342 || 0.400 0.081 -0.128
17 402.801 || 0.098 -0.181 0.205
18 449.425 || -0.125 0.052 0.033
19 533.698 || 0.118 -0.389 0.472
20 534.719 || -0.269 0.087 0.187
21 558.720 || -0.310 0.114 -0.113
22 606.187 || 0.174 -0.391 0.096
23 655.926 || 0.030 -0.046 0.500
24 678.795 || -0.194 -0.519 0.538
25 681.910 || 0.482 -0.406 1.160
26 724.501 || -0.136 -0.173 -0.176
27 761.902 || -0.073 0.123 0.753
28 797.776 || 0.358 -0.330 -0.592
29 816.455 || -0.057 -0.058 0.098
30 840.304 || 0.335 -0.579 0.619
31 894.487 || -0.422 0.267 -0.183
32 930.301 || -1.007 0.621 -0.712
33 986.976 || 0.023 -0.007 0.208
34 1010.562 || 0.150 -0.002 0.172
35 1021.342 || 0.901 -0.317 0.256
36 1064.996 || -0.059 0.270 0.297
37 1079.694 || -0.325 0.006 0.001
38 1121.533 || 0.430 -0.411 0.420
39 1156.697 || 0.694 0.367 -0.060
40 1182.695 || -0.515 0.471 -0.105
41 1203.078 || 3.119 -1.290 1.073
42 1231.920 || -0.179 0.394 0.040
43 1265.334 || -0.112 0.888 -0.082
44 1314.678 || 0.624 0.656 0.057
45 1380.189 || 0.191 0.005 -0.020
46 1401.571 || -1.261 0.152 -0.089
47 1418.193 || -2.917 -1.414 0.111
48 1468.374 || 0.546 0.659 -0.288
49 1475.355 || -0.460 0.058 0.450
50 1504.777 || 1.298 -0.080 0.010
51 1538.949 || 1.314 0.057 0.003
52 1646.996 || -0.136 -0.052 -0.009
53 1672.531 || -0.372 -0.917 -0.301
54 1855.946 || 1.067 -2.756 -0.370
55 1889.704 || -0.440 -0.892 1.580
56 3079.037 || -0.097 -0.141 0.141
57 3140.918 || 0.057 -0.120 -0.111
58 3191.752 || 0.240 -0.123 0.134
59 3196.242 || 0.032 -0.161 -0.032
60 3218.235 || -0.054 0.168 0.030
61 3227.217 || -0.023 -0.153 -0.135
62 3244.233 || -0.046 0.472 0.071
63 3709.089 || -1.240 2.659 0.223
----------------------------------------------------------------------------
----------------------------------------------------------------------------
Normal Eigenvalue || Infra Red Intensities
Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary]
------ ---------- || -------------- ----------------- ---------- -----------
1 -129.219 || 0.002467 0.057 2.405 0.546
2 -108.334 || 0.004321 0.100 4.212 0.957
3 -25.692 || 0.000627 0.014 0.611 0.139
4 19.782 || 0.000713 0.016 0.695 0.158
5 25.404 || 0.000479 0.011 0.467 0.106
6 50.498 || 0.001847 0.043 1.800 0.409
7 75.624 || 0.003400 0.078 3.314 0.753
8 82.279 || 0.001496 0.035 1.459 0.331
9 89.032 || 0.000927 0.021 0.903 0.205
10 105.525 || 0.005355 0.124 5.220 1.186
11 119.961 || 0.000307 0.007 0.299 0.068
12 159.547 || 0.000753 0.017 0.734 0.167
13 249.846 || 0.005169 0.119 5.039 1.145
14 283.723 || 0.002233 0.052 2.176 0.495
15 318.799 || 0.005755 0.133 5.610 1.275
16 349.342 || 0.007929 0.183 7.730 1.757
17 402.801 || 0.003654 0.084 3.562 0.809
18 449.425 || 0.000842 0.019 0.821 0.187
19 533.698 || 0.016825 0.388 16.401 3.727
20 534.719 || 0.004973 0.115 4.848 1.102
21 558.720 || 0.005299 0.122 5.165 1.174
22 606.187 || 0.008354 0.193 8.144 1.851
23 655.926 || 0.010952 0.253 10.677 2.426
24 678.795 || 0.025830 0.596 25.180 5.722
25 681.910 || 0.075601 1.744 73.700 16.747
26 724.501 || 0.003449 0.080 3.362 0.764
27 761.902 || 0.025442 0.587 24.802 5.636
28 797.776 || 0.025473 0.588 24.832 5.643
29 816.455 || 0.000701 0.016 0.683 0.155
30 840.304 || 0.035999 0.831 35.093 7.975
31 894.487 || 0.012261 0.283 11.952 2.716
32 930.301 || 0.082591 1.905 80.514 18.296
33 986.976 || 0.001894 0.044 1.846 0.420
34 1010.562 || 0.002254 0.052 2.198 0.499
35 1021.342 || 0.042375 0.978 41.309 9.387
36 1064.996 || 0.007130 0.165 6.951 1.580
37 1079.694 || 0.004570 0.105 4.455 1.012
38 1121.533 || 0.022992 0.530 22.413 5.093
39 1156.697 || 0.026855 0.620 26.180 5.949
40 1182.695 || 0.021597 0.498 21.053 4.784
41 1203.078 || 0.543671 12.543 529.997 120.436
42 1231.920 || 0.008188 0.189 7.982 1.814
43 1265.334 || 0.035020 0.808 34.139 7.758
44 1314.678 || 0.035660 0.823 34.763 7.900
45 1380.189 || 0.001606 0.037 1.565 0.356
46 1401.571 || 0.070230 1.620 68.464 15.558
47 1418.193 || 0.456082 10.522 444.612 101.033
48 1468.374 || 0.035322 0.815 34.433 7.825
49 1475.355 || 0.018100 0.418 17.645 4.010
50 1504.777 || 0.073290 1.691 71.447 16.235
51 1538.949 || 0.074978 1.730 73.093 16.609
52 1646.996 || 0.000922 0.021 0.898 0.204
53 1672.531 || 0.046397 1.070 45.230 10.278
54 1855.946 || 0.384593 8.873 374.920 85.196
55 1889.704 || 0.151072 3.485 147.273 33.466
56 3079.037 || 0.002127 0.049 2.074 0.471
57 3140.918 || 0.001296 0.030 1.263 0.287
58 3191.752 || 0.003932 0.091 3.833 0.871
59 3196.242 || 0.001216 0.028 1.186 0.269
60 3218.235 || 0.001384 0.032 1.350 0.307
61 3227.217 || 0.001822 0.042 1.776 0.404
62 3244.233 || 0.009976 0.230 9.725 2.210
63 3709.089 || 0.375374 8.660 365.934 83.154
----------------------------------------------------------------------------
Vibrational analysis via the FX method
--- with translations and rotations projected out ---
--- via the Eckart algorithm ---
Projected Nuclear Hessian trans-rot subspace norm:4.9914D-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 4.25987D+01
2 -2.87736D+00 4.69440D+01
3 2.16588D+00 -2.59274D+00 4.79217D+01
4 -1.72289D+01 -1.84053D+00 1.54630D+00 5.40998D+01
5 -1.77941D+00 -7.16935D+00 -4.14978D-01 1.53925D+01 4.69858D+01
6 1.16206D+00 -4.85676D-01 -7.12356D+00 -1.38915D+01 -2.80060D+01 4.75052D+01
7 -8.63630D-01 -2.24327D+00 2.18892D+00 -1.64437D+01 -1.28713D+01 1.29103D+01 1.34230D+01
8 -1.01260D+00 1.17755D-01 1.74074D+00 -1.33822D+01 -2.76964D+01 2.23040D+01 1.21258D+01 2.58984D+01
9 8.92767D-01 1.68880D+00 3.76711D-01 1.34825D+01 2.22790D+01 -2.84554D+01 -1.19167D+01 -2.44137D+01 2.71552D+01
10 -2.91843D+00 1.86671D+00 -2.07359D+00 -1.00842D+01 -1.83605D-01 -5.26126D-01 2.01065D+00 1.63002D+00 -1.65244D+00 2.90611D+01
11 1.65605D-01 5.57705D-01 1.81214D-01 8.41282D-01 -7.03101D+00 3.16801D+00 1.10400D+00 -2.26049D+00 4.11070D+00 -1.12921D+00
12 -3.96974D-01 2.81740D-01 3.49365D-01 -1.76403D+00 2.73621D+00 -6.93683D+00 -9.47886D-01 4.17743D+00 -2.89211D+00 2.30668D+00
13 3.42846D-01 1.12422D-01 -9.74492D-02 -4.80374D+00 3.03045D+00 -2.82626D+00 2.68818D-02 -1.26783D+00 1.26785D+00 -1.55634D+01
14 1.32973D-01 5.70869D-02 3.93709D-01 1.71713D+00 1.03024D+00 -1.51908D+00 -1.30768D-01 -3.92961D-01 1.80701D-01 -1.80864D+00
15 -7.82808D-02 3.73604D-01 -7.33853D-02 -1.77159D+00 -1.08800D+00 8.84567D-01 2.13308D-02 -3.85763D-02 -2.08711D-01 1.59844D+00
16 -4.44520D-02 5.66920D-02 1.13479D-02 7.17585D-02 -4.42539D-01 -1.98531D-01 -1.60543D-01 1.30538D-01 -1.10022D-01 -3.26055D+00
17 5.09250D-03 -5.21437D-02 5.44542D-02 -1.85315D-02 1.47726D-01 -2.09868D-01 7.73057D-02 -3.01509D-02 -1.39888D-01 -8.95730D-01
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31 5.58119D-02 -5.89008D-01 -2.74095D-02 3.71654D-02 -8.00139D-01 -2.71831D+00 -4.38186D-01 -9.46356D+00 -2.83902D+00 -4.40236D-01
32 1.01115D-02 2.43133D-01 4.81461D-01 -2.14320D-02 -2.40021D+00 -5.33925D-01 9.22147D-02 -2.48059D+00 -1.26766D+01 -8.84347D-01
33 -1.15747D-01 1.29881D-01 -4.56954D-02 6.24668D-01 -6.81192D-01 -3.96752D-02 2.23399D-01 -4.85839D-01 -5.62769D-01 -6.70167D+00
34 -1.12560D-02 1.61979D-01 1.12391D-01 1.35788D-03 -6.79933D-01 -1.98184D-01 -2.80630D-02 8.39776D-01 7.33294D-01 2.95105D-01
35 -3.20942D-02 3.86144D-02 -8.67694D-02 1.34605D-02 6.67467D-01 -1.91283D-01 -1.38501D-01 1.89994D+00 -4.08412D+00 -1.64805D+00
36 1.01576D-02 2.02327D-02 -2.69822D-02 -5.28146D-02 2.67305D-01 -5.79369D-02 7.84513D-03 5.84811D-01 -1.52640D+00 1.04549D+00
37 -6.75511D-03 -2.42835D-02 -5.55819D-02 -5.52233D-02 9.01899D-02 -3.56985D-01 -4.15082D-02 -2.11079D+00 -1.20629D+00 4.63410D-01
38 -6.54686D-03 -1.71201D-01 9.84148D-02 1.74183D-02 2.34793D-01 -3.58889D-01 -9.10434D-02 -2.61399D+00 -1.57741D-01 2.13900D-01
39 2.28577D-02 -3.36831D-03 5.16241D-02 -7.54092D-02 1.35595D-01 4.69349D-02 1.49622D-01 1.60971D-01 -1.44778D-01 1.16554D+00
40 8.54102D-03 2.92149D-02 -6.28365D-02 -3.23689D-03 -5.91353D-02 -1.37704D-01 -2.11659D-02 8.56426D-02 1.33220D-01 4.85718D-02
41 2.35492D-02 1.08871D-01 7.02679D-02 -1.57450D-02 -7.38800D-02 -2.60804D-02 1.26804D-04 -8.51149D-02 -2.76072D-02 -5.05858D-03
42 -2.83568D-03 -2.92588D-02 -2.87175D-03 -8.77447D-03 -2.85542D-02 2.50473D-02 -4.27019D-03 -1.33971D-02 1.25188D-01 7.46228D-03
43 -2.24654D-02 1.13410D-02 -1.15563D-01 -8.79796D-03 -1.40791D-01 -7.09881D-02 -6.69322D-03 6.25229D-02 7.23877D-02 2.37264D-02
44 7.36885D-03 1.16525D-01 -9.82100D-03 -8.54661D-03 -1.40966D-01 -8.50313D-03 6.54567D-03 -6.69906D-02 -1.72529D-01 -2.31012D-02
45 1.55847D-03 5.28852D-02 -2.95596D-02 -9.00334D-03 -9.20226D-02 -2.99291D-03 -6.01301D-03 -2.21664D-02 -4.29675D-03 -2.25737D-02
46 2.09062D-02 -3.48803D-02 2.02518D-02 2.07364D-02 7.73833D-02 -4.18331D-02 -2.53522D-03 1.19361D-01 -9.34005D-02 -2.18521D-02
47 2.58160D-02 8.84094D-02 8.18824D-02 -2.02145D-02 -1.45376D-01 -5.27646D-03 1.03295D-02 -1.99291D-01 5.59395D-02 1.09457D-02
48 -3.33486D-02 9.75648D-03 -2.11973D-02 9.69360D-03 2.60775D-02 5.69678D-02 -9.72488D-03 3.24012D-02 -9.73450D-02 -3.63277D-02
49 1.58061D+00 -1.46027D+00 2.65645D-02 1.17506D-01 -6.84003D-02 -4.13123D-01 -1.07382D-01 -5.77117D-01 -6.14688D-01 -4.10977D-02
50 2.15930D-01 -4.95446D-01 -3.67470D-01 -3.81670D-01 -4.72798D-01 1.85069D-01 1.41102D-01 -3.91254D-01 -1.34181D+00 -4.96817D-01
51 7.50536D-01 1.07870D-01 -3.87081D-01 1.95486D+00 -8.52319D-02 1.34112D-01 -2.81990D-01 -2.12485D-02 -5.13463D-01 1.42409D+00
52 -4.90594D+00 3.53691D+00 4.39727D+00 7.37524D-01 -8.29916D-01 6.53929D-01 2.74608D-01 -1.11032D-01 3.63802D-01 8.06227D-02
53 -1.19408D+01 -3.92310D+00 -5.65711D+00 -1.13142D+00 8.77532D-02 -1.20185D+00 -5.14177D-01 3.16001D-01 3.73717D-01 6.75954D-02
54 -1.31703D+01 -8.69752D-01 -1.56056D+00 8.46881D-01 1.28979D-01 -7.49743D-01 1.90074D+00 2.42109D-02 2.11342D-01 -2.35456D-01
55 5.91638D-02 -9.77579D+01 -6.28654D+00 2.76381D+00 -3.50504D+00 -1.53007D-01 2.27662D-01 -3.16959D-01 -2.17754D-02 1.11180D-01
56 -1.04582D-01 -6.14091D+00 -1.74733D+01 -1.04323D+00 -8.68713D+00 6.20945D-01 4.14627D-01 -7.70242D-01 -1.13025D+00 -6.00651D-01
57 6.72662D-01 2.81122D+00 -1.02083D+00 -1.08589D+01 -1.25887D+00 1.74474D-01 8.87893D-01 -6.35009D-02 -6.59901D-01 1.99817D+00
58 -6.43395D-02 3.42740D+00 -3.43699D+00 -7.50092D-01 -4.09628D+01 3.63968D+01 8.33366D+00 -4.27283D+00 7.80737D+00 1.74336D+00
59 -6.06860D-01 4.40423D+00 -5.02250D+00 -1.36545D+00 3.67250D+01 -7.17018D+01 -1.28071D+01 3.52310D-01 1.24532D+00 -4.33478D-02
60 2.01245D+00 7.02483D-01 -1.15583D+00 1.04826D+00 8.30066D+00 -1.29315D+01 -1.42999D+01 4.80023D-01 -1.86990D-01 1.15710D+00
61 -3.95043D-02 1.09281D-01 7.17959D-02 4.33984D-02 -3.88812D-01 1.62061D-01 1.14708D-03 1.55189D-01 -2.64193D-01 -1.64440D-01
62 7.11419D-02 2.65877D-01 -5.50478D-01 -1.71385D-01 -1.65583D-01 -7.20473D-01 -7.12813D-02 -8.60195D-01 -2.06361D-01 2.97686D-01
63 1.20031D-02 1.04283D-02 -5.81828D-02 3.38905D-02 5.93366D-03 -2.11248D-01 -1.81982D-01 -3.67743D-01 2.40588D-01 -1.40508D-01
31 32 33 34 35 36 37 38 39 40
----- ----- ----- ----- -----
31 6.14698D+01
32 -1.64277D+01 6.53766D+01
33 -1.31423D+01 1.48344D+01 2.40725D+01
34 -2.30124D+01 2.00964D+01 8.35403D+00 2.41053D+01
35 2.07023D+01 -3.54532D+01 -1.13334D+01 -2.08559D+01 3.33986D+01
36 8.62298D+00 -1.13568D+01 -1.02431D+01 -9.63491D+00 1.19063D+01 7.10255D+00
37 -2.05293D+01 -5.46818D+00 2.43782D+00 -4.71623D+00 2.15058D+00 1.79876D+00 3.12942D+01
38 -3.30099D+00 -9.53889D+00 -5.59396D-01 3.88552D+00 7.76557D-01 -8.94481D-01 -6.87305D+00 3.24270D+01
39 2.79956D+00 5.31159D-02 -4.55441D+00 2.24876D+00 -6.34169D-01 3.33331D-01 -8.07817D+00 8.23830D+00 5.60123D+00
40 1.55594D-01 -1.34691D-01 4.02015D-02 1.00013D-01 -7.44458D-02 -5.40818D-02 6.69974D-02 7.95643D-02 -6.71212D-03 6.16753D+01
41 -4.37842D-01 3.05359D-01 7.99489D-02 -5.01388D-02 3.61241D-02 6.09447D-02 2.14496D-02 -1.29133D-01 7.32549D-03 -3.79775D+00
42 1.95581D-02 7.73958D-02 -8.03582D-03 -1.73152D-02 4.45083D-03 3.25377D-03 1.72266D-02 -6.17798D-02 -3.37761D-02 -6.23730D+01
43 -4.91916D-02 -2.39841D-01 8.98568D-02 2.04088D-01 -1.13992D-01 -9.65934D-02 3.04737D-01 1.21239D-01 6.49235D-02 7.89220D-01
44 -4.12610D-01 2.46893D-01 4.79807D-02 -4.50504D-02 7.89672D-02 7.16227D-02 3.16350D-02 -1.64814D-02 -1.58314D-02 4.42097D-01
45 -3.11506D-01 1.21203D-01 6.75154D-02 2.00294D-02 2.05450D-02 -5.81380D-03 1.78042D-01 1.15618D-01 -9.90658D-02 -6.40634D+00
46 1.58011D-01 -3.38430D-01 -3.93383D-02 4.74127D-02 3.02172D-02 -1.61200D-02 2.58307D-02 3.47804D-02 2.54010D-02 4.79028D+00
47 -5.80030D-01 2.88556D-01 1.35854D-01 6.71254D-02 -5.56851D-02 1.07050D-02 2.11842D-01 -9.03477D-02 -3.50081D-02 -3.69505D+00
48 -3.63535D-02 -4.55085D-02 -2.60206D-02 -2.98906D-02 6.58363D-02 2.25403D-02 -3.34080D-03 7.18778D-02 -8.47607D-03 -1.77600D+01
49 2.73432D-02 -2.80702D-01 6.41240D-02 1.98721D-01 -3.95476D-01 -1.25377D-01 -1.15284D-02 2.33567D-04 1.22074D-02 -8.01268D-02
50 7.96932D-01 3.96916D-01 -9.40953D-02 -2.33465D-01 8.95108D-02 6.03324D-02 -2.34304D-01 -9.21739D-02 1.06304D-02 3.36127D-03
51 3.52385D-01 -9.63373D-02 1.45817D-01 -7.03359D-02 1.12896D-01 -6.06252D-02 -1.02592D-01 5.84309D-02 1.31349D-02 1.39930D-02
52 2.83084D-01 2.31189D-01 4.62748D-02 -3.70087D-02 1.37238D-01 2.78795D-02 1.05624D-01 7.25014D-02 4.09410D-03 -7.28647D-02
53 6.76970D-01 3.69052D-01 5.09621D-02 -2.81985D-01 2.90647D-01 7.43672D-02 -1.49840D-02 1.06226D-01 -6.60645D-03 3.29308D-02
54 2.22946D-01 -1.71910D-02 -3.41625D-01 -6.17539D-02 8.48559D-02 6.12623D-02 7.20545D-03 6.77189D-02 5.90314D-02 3.95944D-02
55 3.04297D-01 6.72689D-01 2.07871D-01 4.35056D-02 -1.66589D-01 -7.21487D-02 5.60320D-02 1.59486D-01 5.78361D-03 -1.12402D-02
56 -1.59734D-01 1.78581D-01 7.85223D-02 1.60426D-01 -1.85476D-01 -8.88376D-02 -1.51855D-01 -1.54865D-01 1.09030D-02 1.80148D-02
57 -1.60092D-01 5.38667D-02 9.86176D-02 2.69155D-02 -7.31849D-02 7.00737D-04 -3.17214D-02 -6.71626D-02 -5.86145D-02 1.21030D-02
58 -8.65169D-01 9.73352D-01 5.14778D-01 9.52914D-01 -7.10039D-01 -2.86588D-01 5.32846D-01 -5.20195D-02 -1.19497D-01 -8.29386D-02
59 -1.84992D-01 7.83959D-02 3.02407D-01 -4.54569D-01 -3.90286D-01 1.06025D-02 4.49177D-01 -1.17724D-01 -1.96981D-01 -1.76616D-02
60 -3.68508D-01 2.92114D-01 -1.05906D+00 -1.89788D-01 -4.54193D-02 -1.08994D-01 2.90240D-01 -4.05621D-02 3.72838D-02 4.89168D-02
61 -7.99746D+00 1.32407D+01 4.53695D+00 -1.51654D+00 -1.34667D+00 4.22477D-01 -2.83011D+01 3.10901D+01 1.25023D+01 -1.80066D-01
62 5.26508D+00 2.85160D+00 -1.72722D-01 -2.76774D+00 1.54275D+00 6.09158D-01 4.04004D+01 -9.34389D+01 -2.94966D+01 2.60781D-01
63 2.29792D+00 -2.23567D+00 -2.71353D+00 2.35487D-01 2.88496D-01 1.78819D+00 1.48405D+01 -2.74797D+01 -1.29733D+01 1.80464D-01
41 42 43 44 45 46 47 48 49 50
----- ----- ----- ----- -----
41 4.40867D+01
42 2.09610D+01 3.29183D+02
43 7.75508D+00 1.44286D+00 5.70449D+01
44 -1.79021D+00 -3.93271D-01 5.03531D+01 3.06917D+02
45 -2.99870D+01 -8.53234D+00 1.46724D+01 7.89236D+01 6.54865D+01
46 -6.58609D+00 3.68720D+00 3.84015D+00 -3.99359D+00 5.01844D+00 1.51244D+02
47 1.86213D+00 -2.16102D+00 1.71345D+01 -1.61101D+01 1.61488D+01 -1.08537D+02 1.64972D+02
48 1.87475D+01 -1.28460D+01 7.26415D+00 -5.96860D+00 4.97117D+00 9.29682D+01 -1.02402D+02 1.32342D+02
49 9.59748D-02 -3.16731D-02 -1.70723D-01 -5.69266D-02 2.97259D-02 3.37793D-02 3.95294D-02 7.60588D-02 1.57581D+02
50 -2.65240D-01 3.17395D-01 1.02904D-01 -2.45504D-01 6.96735D-02 -1.56977D-01 -1.05063D-01 3.32862D-02 -1.41574D+02 2.55222D+02
51 1.26390D-01 -1.47324D-01 6.49574D-02 1.13839D-01 -1.13571D-01 -1.10698D-01 8.83111D-02 -1.64002D-01 -3.08410D+01 4.82652D+01
52 -7.36996D-02 4.77317D-02 -3.38231D-02 -1.53630D-03 8.22243D-02 -2.38339D-01 -1.37612D-02 -1.05293D-02 9.78688D-01 5.78393D-01
53 -2.23151D-01 -2.34965D-02 1.46860D-01 2.04782D-02 1.04206D-01 -1.63402D-01 -1.64834D-01 3.03168D-02 -6.97625D-01 1.31724D+00
54 3.43639D-02 -1.50549D-01 6.34988D-02 1.45223D-01 5.76997D-03 4.43345D-02 -1.12759D-02 -2.37289D-02 -1.37890D-01 9.14517D-01
55 -2.02168D-02 -2.56188D-01 -3.30222D-02 1.88791D-01 1.11939D-01 -1.78954D-01 9.75859D-04 7.11441D-04 2.29076D-01 -1.33021D+00
56 2.92748D-02 -6.58366D-02 4.44675D-02 1.31059D-01 5.25934D-02 2.16499D-02 -2.21024D-02 7.58310D-02 1.34791D+00 1.10062D-01
57 -4.38106D-02 -4.74448D-03 2.04208D-02 -5.14122D-04 4.60944D-03 1.46508D-02 -3.35810D-02 3.79192D-02 1.61385D-01 2.03793D-01
58 2.71222D-01 -9.26933D-02 -1.80235D-01 2.23664D-01 5.69984D-02 -2.11723D-01 1.93808D-01 -2.99365D-02 6.37769D-01 -9.10749D-01
59 -8.82002D-02 1.04296D-01 4.53297D-02 6.21710D-03 1.49908D-02 2.95631D-02 -1.39324D-01 6.59323D-02 -1.21244D+00 1.76329D+00
60 -1.35144D-01 3.84727D-02 8.67550D-02 -5.15436D-02 4.24654D-03 6.41080D-02 -1.06109D-01 4.18642D-02 -3.04668D-01 5.01744D-01
61 5.38368D-01 -1.76709D-01 -9.97522D-01 4.55353D-01 -5.76076D-01 -3.04106D-01 -3.05350D-01 -3.91563D-02 2.74513D-01 -5.91049D-02
62 -1.28969D-01 -3.49506D-01 1.21069D-01 5.39262D-01 1.27871D-01 -2.94515D-01 -1.60215D-01 1.97203D-01 -4.33767D-01 -8.20366D-02
63 -2.66748D-01 -1.08535D-01 -5.68154D-01 8.55053D-02 1.07214D-01 7.76859D-02 -7.30450D-02 -3.46071D-01 -2.68281D-02 1.09617D-01
51 52 53 54 55 56 57 58 59 60
----- ----- ----- ----- -----
51 3.40892D+01
52 -1.29514D-01 1.13680D+02
53 1.08490D+00 1.15933D+02 2.97227D+02
54 -3.83357D+00 1.83059D+01 4.65888D+01 3.39187D+01
55 -2.51782D-01 1.19036D+00 9.22845D-01 1.96761D-02 3.59290D+02
56 -1.04121D-01 -5.00795D-01 8.74638D-01 8.79513D-01 2.32174D+01 5.85358D+01
57 1.71684D-01 -4.40157D-01 7.07320D-01 -3.44533D+00 -1.10248D+01 5.08368D+00 2.70716D+01
58 -3.39438D-01 1.13312D-01 -1.44628D+00 -2.90280D-01 9.10548D-01 5.20160D-01 -1.35364D-01 1.47907D+02
59 5.79317D-01 9.89624D-01 6.41346D-01 1.42096D-01 -5.49150D-01 1.14956D+00 1.04624D+00 -1.36991D+02 2.62255D+02
60 -3.16765D-01 2.04170D-01 3.10226D-01 -1.73583D-01 -3.98945D-01 1.03287D+00 -3.92843D+00 -3.18534D+01 5.01125D+01 3.84056D+01
61 -7.59388D-02 -6.82570D-02 1.04089D-01 -3.10653D-02 2.66667D-01 1.90214D-01 5.50117D-02 3.13262D-01 -3.43674D-01 3.90669D-02
62 3.31263D-03 6.01958D-01 8.30058D-01 1.97032D-01 4.80974D-01 1.01420D-01 -5.39993D-02 3.63038D-01 1.09434D+00 1.90439D-01
63 -1.52766D-02 5.99365D-02 9.44556D-02 -2.36328D-02 4.03097D-02 -2.91050D-02 4.52240D-02 -4.68165D-02 2.47605D-01 4.07666D-02
61 62 63
----- ----- ----- ----- -----
61 1.54013D+02
62 -1.62476D+02 3.60549D+02
63 -6.63047D+01 1.15912D+02 5.80954D+01
center of mass
--------------
x = 0.03231299 y = -0.04959132 z = -0.00646394
moments of inertia (a.u.)
------------------
1824.192818918256 272.948002439601 -218.005314514150
272.948002439601 2323.579253810472 -34.690529906737
-218.005314514150 -34.690529906737 3832.639737438661
Rotational Constants
--------------------
A= 0.035669 cm-1 ( 0.051318 K)
B= 0.024734 cm-1 ( 0.035586 K)
C= 0.015601 cm-1 ( 0.022446 K)
Temperature = 298.15K
frequency scaling parameter = 1.0000
Zero-Point correction to Energy = 99.210 kcal/mol ( 0.158102 au)
Thermal correction to Energy = 105.958 kcal/mol ( 0.168855 au)
Thermal correction to Enthalpy = 106.550 kcal/mol ( 0.169798 au)
Total Entropy = 103.160 cal/mol-K
- Translational = 41.452 cal/mol-K (mol. weight = 180.0422)
- Rotational = 31.125 cal/mol-K (symmetry # = 1)
- Vibrational = 30.583 cal/mol-K
Cv (constant volume heat capacity) = 40.601 cal/mol-K
- Translational = 2.979 cal/mol-K
- Rotational = 2.979 cal/mol-K
- Vibrational = 34.642 cal/mol-K
-------------------------------------------------
NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES
-------------------------------------------------
(Projected Frequencies expressed in cm-1)
1 2 3 4 5 6
P.Frequency -58.72 0.00 0.00 0.00 0.00 0.00
1 -0.03371 0.00433 0.02070 0.00020 0.01481 -0.06546
2 0.15133 0.00950 0.08226 0.01194 0.00217 -0.05581
3 0.08240 0.03319 0.00227 -0.07986 0.12453 0.03208
4 -0.01874 0.00451 0.02157 0.00950 0.01128 -0.07349
5 0.03096 -0.00327 0.07872 0.01214 0.00548 -0.02421
6 -0.00147 0.01692 0.00262 -0.02475 0.10824 0.02763
7 -0.00868 0.00417 0.02354 0.03898 -0.00069 -0.09328
8 0.01155 -0.03161 0.07964 0.02334 0.02362 -0.01128
9 -0.01710 -0.01108 0.00460 0.00237 0.11949 0.02949
10 -0.02242 0.00511 0.01971 -0.02163 0.02414 -0.05409
11 -0.03046 0.02293 0.07404 -0.00291 -0.01599 -0.01120
12 -0.05092 0.03967 0.00023 -0.00846 0.07686 0.02071
13 -0.02001 0.00514 0.02002 -0.01793 0.02271 -0.05706
14 -0.02532 0.01529 0.07024 -0.00485 -0.01607 0.01864
15 -0.03355 0.03074 0.00002 0.04164 0.05640 0.01546
16 -0.03302 0.00970 0.02372 -0.02216 0.02839 -0.08230
17 -0.01642 0.02060 0.06792 -0.00959 -0.02211 0.03023
18 -0.03298 -0.01336 0.00320 0.08143 0.07582 0.01882
19 -0.03288 0.00988 0.02402 -0.02043 0.02787 -0.08474
20 -0.00178 0.01489 0.06399 -0.01238 -0.02352 0.05968
21 -0.00193 -0.02179 0.00295 0.13110 0.05513 0.01353
22 -0.01287 0.00553 0.02063 -0.01455 0.02171 -0.06200
23 0.00528 0.00396 0.06239 -0.01045 -0.01892 0.07740
24 0.03108 0.01377 -0.00046 0.14084 0.01521 0.00493
25 0.00562 0.00103 0.01695 -0.01059 0.01618 -0.03688
26 -0.00204 -0.00104 0.06473 -0.00581 -0.01305 0.06549
27 0.03028 0.05766 -0.00361 0.10071 -0.00381 0.00167
28 0.00658 0.00074 0.01657 -0.01232 0.01662 -0.03381
29 -0.01852 0.00464 0.06869 -0.00297 -0.01159 0.03589
30 -0.00323 0.06716 -0.00345 0.05029 0.01629 0.00684
31 0.04751 -0.00432 0.01241 -0.00820 0.01053 -0.00531
32 -0.03607 -0.00114 0.07086 0.00174 -0.00546 0.02559
33 -0.00238 0.11634 -0.00708 0.01017 -0.00783 0.00250
34 0.06711 -0.00838 0.00963 0.00218 0.00285 0.01223
35 -0.02557 -0.01571 0.06979 0.00561 0.00198 0.04228
36 0.01143 0.14456 -0.00984 0.02078 -0.04119 -0.00473
37 0.04493 -0.00413 0.01189 -0.01727 0.01429 0.00021
38 -0.05362 0.01127 0.07399 0.00118 -0.00905 -0.00312
39 -0.01642 0.12810 -0.00715 -0.03835 0.00899 0.00695
40 0.00922 0.00826 0.02134 -0.03658 0.03283 -0.06263
41 0.31732 0.04646 0.08000 -0.00396 -0.02278 -0.06580
42 0.08082 0.03138 0.00257 -0.08679 0.13029 0.03343
43 -0.12780 0.00006 0.01756 0.00834 0.00783 -0.04492
44 0.12571 -0.00039 0.08368 0.01721 0.00986 -0.05849
45 0.23368 0.06899 -0.00051 -0.10264 0.10324 0.02802
46 -0.00406 0.00442 0.02245 0.02197 0.00626 -0.08218
47 0.12717 -0.00825 0.08569 0.02246 0.01704 -0.06633
48 0.02121 0.01235 0.00438 -0.09115 0.15116 0.03791
49 -0.04430 0.01303 0.02634 -0.02642 0.03300 -0.09990
50 -0.01867 0.02882 0.06923 -0.01091 -0.02544 0.01623
51 -0.05740 -0.04077 0.00584 0.07333 0.10693 0.02553
52 -0.04935 0.01344 0.02691 -0.02368 0.03228 -0.10451
53 0.00685 0.01899 0.06218 -0.01606 -0.02821 0.06876
54 -0.00238 -0.05631 0.00544 0.16224 0.07034 0.01616
55 -0.01285 0.00567 0.02085 -0.01318 0.02129 -0.06387
56 0.01587 -0.00054 0.05932 -0.01262 -0.02000 0.10043
57 0.05759 0.00724 -0.00066 0.17965 -0.00101 0.00079
58 0.01525 -0.00242 0.01426 -0.00602 0.01133 -0.01876
59 -0.00101 -0.00950 0.06357 -0.00422 -0.00939 0.07869
60 0.05754 0.08613 -0.00632 0.10698 -0.03488 -0.00500
61 0.01894 -0.00059 0.01443 -0.02483 0.02040 -0.01623
62 -0.05736 0.02199 0.07444 -0.00209 -0.01494 -0.01318
63 -0.04429 0.10120 -0.00469 -0.03982 0.03576 0.01262
7 8 9 10 11 12
P.Frequency 0.00 57.12 82.45 102.42 120.34 147.47
1 -0.03490 -0.00444 -0.00059 -0.00168 -0.00638 0.00142
2 0.08209 -0.05216 -0.00406 -0.06169 0.03882 -0.01346
3 0.02150 -0.02524 -0.03199 0.08760 0.04011 0.04553
4 -0.02932 -0.01952 -0.00363 -0.02715 -0.00352 -0.01592
5 0.05134 0.04501 0.01804 -0.01407 0.00020 0.01129
6 0.01265 0.01334 -0.02534 -0.00868 0.00191 -0.04115
7 -0.01758 -0.05150 -0.00826 -0.09097 -0.00412 -0.04939
8 0.04227 0.14673 0.05035 -0.01832 -0.04589 0.00753
9 0.01018 0.09554 0.00256 -0.04764 -0.04429 -0.06293
10 -0.04015 0.00466 -0.00219 0.02874 -0.00046 0.01010
11 0.03389 -0.01543 -0.00572 0.02572 0.00537 0.01540
12 0.00744 -0.06373 -0.04860 -0.03013 0.00242 -0.05574
13 -0.03817 0.00353 -0.00312 0.02536 -0.00087 0.00901
14 0.00417 -0.00555 -0.00298 0.02591 0.00052 0.00759
15 -0.00115 -0.04365 -0.02262 -0.04172 -0.00739 -0.03469
16 -0.01042 0.00308 -0.00507 0.03719 -0.00246 0.01465
17 -0.00863 -0.00373 -0.00436 0.02376 0.00267 -0.01763
18 -0.00449 -0.05030 -0.00998 -0.06454 -0.01461 0.08814
19 -0.00839 0.00424 -0.00385 0.04224 -0.00228 0.01648
20 -0.03823 -0.00900 -0.00824 -0.00743 0.00286 -0.02511
21 -0.01306 -0.02793 0.02070 0.00518 -0.00084 0.11907
22 -0.03402 0.00685 -0.00090 0.03373 0.00076 0.00801
23 -0.05490 -0.01333 -0.00856 -0.03380 -0.00015 -0.00226
24 -0.01824 0.00175 0.03148 0.09499 0.02005 -0.00840
25 -0.06156 0.00797 0.00082 0.01876 0.00239 0.00208
26 -0.04182 -0.01598 -0.00647 -0.02610 -0.00100 0.01601
27 -0.01481 0.01341 0.01306 0.08627 0.02065 -0.10532
28 -0.06426 0.00698 0.00073 0.01356 0.00161 0.00317
29 -0.01205 -0.01291 -0.00376 0.00660 0.00006 0.01452
30 -0.00621 -0.00701 -0.00733 0.01312 0.00534 -0.08579
31 -0.09539 0.01237 0.00354 -0.01300 0.00452 -0.00001
32 -0.00052 -0.02056 -0.00413 0.02128 0.00073 0.00218
33 -0.00328 0.02180 0.00171 -0.01833 -0.00169 -0.00001
34 -0.11695 0.02634 -0.02486 -0.02655 0.00587 0.00018
35 -0.01557 -0.03353 0.02381 0.01816 0.00459 -0.02758
36 -0.00794 0.08026 -0.12038 -0.03652 -0.00873 0.07311
37 -0.09841 0.00357 0.04227 -0.01843 0.00497 0.00532
38 0.02730 -0.01349 -0.04327 0.03943 -0.00351 0.01595
39 0.00475 -0.02074 0.17797 -0.03362 -0.00317 0.03530
40 -0.02664 -0.00460 0.00204 0.05261 0.12016 0.07517
41 0.08679 -0.21197 -0.02885 0.02502 -0.48434 -0.02124
42 0.02298 -0.01374 -0.02929 0.09407 0.10222 0.06278
43 -0.05892 0.04580 0.01267 0.03245 -0.12970 0.00536
44 0.08637 -0.01996 -0.00102 -0.10096 0.21300 -0.02014
45 0.02242 -0.16670 -0.05019 0.19704 -0.47416 0.06385
46 -0.02402 -0.04076 -0.01238 -0.06727 -0.01345 -0.05770
47 0.09567 -0.00509 0.00008 -0.14486 0.36852 -0.03112
48 0.02559 0.06943 -0.01400 0.06194 0.43213 0.09007
49 0.00933 0.00397 -0.00701 0.04463 -0.00446 0.01431
50 0.00460 0.00024 -0.00352 0.04014 0.00367 -0.03404
51 -0.00039 -0.07054 -0.02156 -0.11837 -0.02558 0.16908
52 0.01333 0.00300 -0.00525 0.05356 -0.00389 0.02269
53 -0.04825 -0.00800 -0.01012 -0.01205 0.00429 -0.04742
54 -0.01567 -0.03112 0.03533 -0.00257 -0.00442 0.23147
55 -0.03248 0.00752 -0.00014 0.03768 0.00133 0.00789
56 -0.07805 -0.01586 -0.01035 -0.05812 -0.00123 -0.00318
57 -0.02493 0.01847 0.05374 0.16129 0.03304 -0.00912
58 -0.08196 0.00920 0.00317 0.01120 0.00416 -0.00152
59 -0.05418 -0.02140 -0.00583 -0.04141 -0.00223 0.02516
60 -0.01867 0.04145 0.01721 0.13201 0.03109 -0.15917
61 -0.07887 -0.00636 0.04019 0.00050 0.00078 0.00691
62 0.03607 -0.00516 -0.04803 0.04106 -0.00803 0.03447
63 0.00756 -0.06052 0.18630 -0.01024 0.00301 -0.01671
13 14 15 16 17 18
P.Frequency 245.48 267.55 309.88 353.22 399.58 449.66
1 -0.04665 -0.06126 -0.08183 0.00327 -0.02715 -0.00738
2 0.00213 0.03054 0.03901 -0.00764 0.03007 0.00111
3 -0.03872 -0.05705 -0.04980 -0.01696 -0.02717 -0.00172
4 -0.04191 -0.02452 -0.05053 -0.00692 0.00046 -0.00113
5 0.03219 -0.04097 -0.02660 0.05687 -0.03971 -0.01318
6 -0.00204 0.06126 -0.00649 0.00977 0.02203 0.00850
7 -0.06323 0.00044 -0.07979 -0.02860 -0.04492 0.00496
8 0.00896 -0.05337 -0.00358 0.01953 -0.01763 -0.01350
9 -0.03701 0.06201 0.00182 -0.03715 0.01658 0.01354
10 -0.03210 -0.01092 -0.01287 -0.00407 0.04176 0.01197
11 0.08656 -0.00822 -0.03741 0.10433 -0.02086 -0.00595
12 0.05217 0.05816 -0.02778 0.08698 -0.02932 -0.01033
13 -0.02064 -0.00287 0.01539 0.00486 0.04647 0.00716
14 0.03422 0.01775 -0.03224 -0.02132 0.04054 0.02769
15 0.03922 -0.06679 0.03542 0.00830 -0.00913 -0.03931
16 0.05060 0.01289 0.02126 -0.00897 0.05511 0.01691
17 0.00514 0.01449 -0.04039 -0.01488 0.05449 -0.00015
18 0.02862 -0.08323 0.06148 -0.00863 0.00432 0.12194
19 0.05942 0.02155 0.02342 -0.01847 0.06094 0.01002
20 -0.04509 -0.02027 -0.01867 0.04175 0.06965 0.03122
21 -0.00819 0.03061 -0.01203 -0.00432 0.03986 -0.08982
22 0.02057 0.02216 0.04839 -0.00397 0.03374 -0.00595
23 -0.06685 -0.03060 0.00860 0.04670 0.05926 0.00034
24 -0.02949 0.07799 -0.05262 0.03000 -0.00917 -0.00367
25 -0.03921 0.00376 0.06076 0.01887 0.01622 -0.01098
26 -0.03628 0.00224 -0.01134 0.02833 0.05175 -0.01677
27 -0.00321 -0.05214 0.02931 0.00846 -0.00356 0.10650
28 -0.04065 0.00042 0.06123 0.01891 0.00828 -0.02066
29 0.01508 0.02897 -0.01742 -0.03665 0.00356 0.03259
30 0.02845 -0.10278 0.06043 -0.02553 0.02990 -0.13296
31 0.02621 0.01111 0.03414 0.03874 -0.04638 -0.01656
32 -0.00206 0.01856 0.01008 -0.07876 -0.03615 0.00910
33 0.00538 -0.02481 0.01704 -0.02684 0.01609 -0.06680
34 0.08782 0.01041 -0.02319 -0.03460 -0.05365 0.00025
35 0.04858 -0.00353 -0.02039 -0.13995 -0.03132 -0.01418
36 -0.00249 0.02764 -0.02222 -0.02707 -0.00439 0.02409
37 0.03399 0.02055 0.02236 0.02869 -0.05196 0.00421
38 -0.07782 0.03858 0.10627 0.00301 -0.12232 -0.01777
39 -0.01430 0.02693 0.00518 -0.00407 -0.01992 0.02278
40 -0.09093 -0.18563 -0.13997 -0.03219 -0.09796 -0.02117
41 -0.00364 0.05099 0.05733 -0.03174 0.05933 0.00718
42 -0.04849 -0.08612 -0.06367 -0.02351 -0.04516 -0.00509
43 -0.01685 -0.10761 -0.15606 0.07959 -0.10492 -0.02461
44 -0.00006 0.05059 0.06095 -0.01888 0.05173 0.00563
45 -0.04972 -0.09432 -0.07471 -0.02825 -0.04870 -0.00585
46 -0.03928 0.06352 0.01106 -0.02518 0.07832 0.01413
47 -0.01064 0.08555 0.10192 -0.04695 0.09047 0.01397
48 -0.06264 -0.13151 -0.08023 -0.03263 -0.07309 -0.01027
49 0.09422 0.02864 0.02712 -0.04873 0.04422 0.02361
50 0.03465 0.03208 -0.03908 -0.04489 0.05193 -0.02941
51 0.04165 -0.11528 0.07937 0.00260 -0.01308 0.28615
52 0.09245 0.02767 0.00145 -0.04512 0.06637 0.02217
53 -0.05816 -0.03322 -0.00244 0.05598 0.06415 0.04086
54 -0.02267 0.09140 -0.04623 -0.00907 0.06967 -0.18178
55 0.02276 0.02798 0.04264 -0.00274 0.03622 -0.00319
56 -0.10832 -0.05773 0.04555 0.05293 0.03575 -0.02281
57 -0.06405 0.19654 -0.12959 0.06003 -0.04181 0.02299
58 -0.09153 -0.01192 0.05654 0.05925 0.04356 -0.00196
59 -0.06556 -0.00821 -0.01428 0.04888 0.07272 -0.05080
60 -0.01890 -0.04959 0.02707 0.02359 -0.02186 0.28906
61 -0.00691 0.03175 0.06649 0.07570 -0.09777 -0.00814
62 -0.10735 0.05467 0.13709 0.02060 -0.15667 -0.00558
63 0.01218 -0.00124 -0.01476 0.01743 0.00984 -0.03096
19 20 21 22 23 24
P.Frequency 532.40 534.21 553.64 604.54 655.36 676.60
1 -0.04784 0.02656 -0.06279 0.00548 -0.02909 -0.09071
2 -0.03137 0.01412 -0.02062 -0.00798 -0.00494 -0.01671
3 0.02246 -0.00966 0.01832 -0.01804 0.00218 0.01180
4 -0.03287 0.01809 -0.05168 0.01378 -0.01151 -0.02718
5 -0.03884 -0.02219 0.04720 -0.13235 0.00468 0.01334
6 -0.06155 -0.03610 -0.02698 -0.12899 -0.00726 0.00123
7 0.07853 -0.05212 0.07231 -0.01375 0.01987 0.05195
8 0.00016 0.03242 0.00190 0.05745 0.00042 -0.01528
9 0.03719 -0.01988 -0.00386 0.04196 0.00219 0.01559
10 -0.05054 0.00445 -0.08229 0.00532 0.00170 0.04392
11 -0.01892 -0.03965 -0.00121 0.05498 0.01742 0.04423
12 -0.03786 -0.00028 0.01206 0.07002 -0.00016 -0.04223
13 -0.03629 0.01248 -0.04614 0.00511 0.00212 0.05180
14 0.06861 -0.02336 -0.04800 -0.01748 0.05834 -0.00788
15 0.04037 0.15375 -0.00186 -0.02844 0.00050 -0.04571
16 0.03262 0.00195 0.03077 -0.00171 -0.07346 0.02055
17 0.07146 0.00502 -0.08445 -0.02743 0.08252 -0.00607
18 0.00279 0.02725 -0.01203 -0.01688 0.02951 0.05387
19 0.05822 0.00346 0.03540 -0.00870 -0.06454 0.00027
20 0.01757 0.01835 -0.00491 -0.00018 -0.05960 0.05469
21 0.00605 -0.08383 -0.02441 0.00696 -0.02214 -0.05190
22 0.00760 0.01196 0.11697 0.00110 0.00226 -0.05491
23 -0.01332 -0.02046 0.04183 0.01091 -0.03937 -0.01101
24 -0.00039 0.11492 0.02234 -0.01446 0.00495 0.06699
25 -0.06464 0.00298 0.06519 0.01323 0.09645 -0.01212
26 0.02324 0.01337 0.05704 -0.00285 -0.07139 -0.01410
27 0.00046 -0.08157 -0.00117 0.01142 -0.02817 -0.06424
28 -0.04428 0.00496 0.02794 0.00565 0.07132 0.00227
29 0.03777 0.01041 0.01393 -0.01379 0.05749 -0.06025
30 0.02937 -0.03055 -0.02440 -0.01722 0.00215 0.02749
31 0.04118 -0.01347 -0.02450 -0.00811 0.02627 -0.00554
32 -0.03507 0.01228 0.02696 -0.00096 0.04918 -0.04955
33 -0.01522 -0.03014 0.00657 0.01285 0.02677 0.05745
34 -0.01666 -0.00498 -0.02228 0.01102 -0.07193 0.05006
35 -0.08852 0.00084 0.03223 0.02028 -0.01935 0.02124
36 -0.01797 0.01712 0.01279 0.00204 0.01135 -0.01850
37 0.05105 -0.00246 -0.03241 -0.02068 0.03982 -0.04556
38 0.02902 -0.01247 -0.04125 -0.00250 -0.04509 0.02908
39 -0.00289 0.01264 -0.00287 -0.00862 -0.04107 -0.01730
40 0.11095 0.07330 0.01830 0.28178 -0.01266 -0.11128
41 -0.00937 0.03993 -0.05784 0.13822 -0.00504 -0.02349
42 0.05799 -0.00142 0.03930 0.03634 0.00597 0.00886
43 -0.11812 -0.05042 0.03677 -0.33743 -0.02061 -0.06810
44 -0.03306 0.02508 -0.04923 0.02496 -0.00834 -0.01973
45 0.07756 0.00720 0.04786 0.10933 0.01063 0.00477
46 -0.12362 0.04933 -0.19618 0.04035 -0.05234 -0.10914
47 -0.01896 0.05283 -0.10016 0.14589 -0.01441 -0.03051
48 0.11843 0.01145 0.07098 0.12305 0.01580 0.01212
49 0.08713 0.00192 0.05094 -0.02711 -0.03079 -0.04139
50 0.12434 0.03223 -0.07432 -0.06110 0.10747 -0.06162
51 -0.05441 -0.10003 0.01000 0.05331 0.05986 0.10268
52 0.09804 -0.00044 -0.06359 -0.02561 -0.00309 0.02709
53 0.00416 0.05358 0.04417 -0.00274 -0.08504 0.05237
54 -0.02185 -0.27621 -0.02186 0.07239 -0.03480 -0.11997
55 0.01154 0.01599 0.11911 0.00212 -0.00551 -0.05129
56 -0.07952 -0.03322 0.05044 0.01663 0.09716 -0.03990
57 -0.03575 0.19818 0.05545 0.01211 0.05056 0.11486
58 -0.11106 -0.00296 0.05932 0.03021 0.06699 0.03881
59 0.00126 0.03469 0.04872 -0.00282 -0.09050 0.03151
60 -0.04022 -0.19610 0.01054 0.06253 -0.03162 -0.11935
61 0.08257 -0.03318 -0.08373 0.01516 -0.01062 0.09843
62 0.06195 0.00445 -0.07460 -0.03807 -0.17745 -0.00538
63 -0.04996 -0.08194 0.01968 0.15377 0.26218 0.30850
25 26 27 28 29 30
P.Frequency 682.18 723.56 762.30 797.01 816.22 839.78
1 -0.07221 -0.05120 -0.00924 0.05608 0.01595 0.00059
2 -0.02019 -0.00382 0.01106 0.01085 0.00773 0.02382
3 0.00591 0.00565 -0.00645 -0.00834 -0.00498 -0.02058
4 -0.02061 -0.01238 -0.01146 -0.00364 -0.00391 -0.01834
5 0.00226 0.01658 0.03191 -0.00757 -0.00066 0.02777
6 -0.02245 -0.00621 -0.01794 0.00421 -0.00057 -0.02960
7 0.03989 0.01890 -0.00517 -0.01575 -0.00563 -0.01016
8 0.00032 0.00370 0.01807 -0.00329 -0.00065 0.02690
9 0.00973 -0.00569 -0.02768 0.00306 0.00038 -0.02922
10 0.02163 0.01573 -0.02114 -0.05300 -0.01567 -0.04098
11 0.04524 0.00166 -0.07314 -0.01542 -0.01231 -0.09127
12 0.00767 -0.01352 0.03383 0.01643 0.00856 0.08535
13 0.05081 0.03516 0.01487 -0.03215 -0.01148 0.02007
14 0.00503 -0.02622 0.00519 0.04881 0.02118 -0.00982
15 0.01598 0.09953 0.07607 -0.04998 -0.03836 -0.06975
16 -0.01958 0.00455 -0.00220 -0.03542 -0.01502 0.03807
17 0.03982 0.01646 0.06775 0.05904 0.02941 0.01874
18 -0.00299 -0.03638 -0.04102 0.04943 -0.02199 -0.01047
19 -0.02545 0.00476 0.01661 -0.00954 -0.00726 0.04776
20 0.00552 0.01054 0.02999 -0.03584 -0.00155 0.08760
21 0.01626 0.07466 -0.01426 0.02125 -0.05276 0.02542
22 -0.03193 -0.02695 -0.01186 0.06422 0.02966 -0.07253
23 -0.00558 0.01050 0.00533 -0.00387 -0.00178 -0.01845
24 -0.00848 -0.03866 -0.05820 0.02758 0.01365 0.04373
25 0.05601 0.01884 0.02511 0.05316 0.02038 0.01023
26 -0.05614 -0.03372 -0.03081 -0.00859 -0.00042 -0.06063
27 -0.00331 0.05254 -0.01644 0.00588 -0.01040 0.01276
28 0.03961 0.00907 0.01324 0.00937 0.00795 0.01917
29 -0.02480 -0.01987 -0.00252 0.01512 -0.01539 -0.02269
30 0.00678 -0.05680 -0.05508 -0.02283 0.12442 -0.00219
31 -0.02628 -0.03621 -0.00502 -0.01650 -0.04289 0.00033
32 -0.00817 0.01046 -0.05511 -0.09361 0.00626 0.03058
33 -0.03166 -0.11904 0.05839 0.02829 -0.16997 0.01346
34 0.01825 0.03425 0.03821 0.07757 0.03834 -0.02918
35 0.01563 0.00002 0.00362 -0.01475 -0.02232 0.01642
36 -0.00522 0.03843 -0.02748 -0.03294 0.03624 0.00918
37 -0.01985 -0.02444 -0.04875 -0.09606 -0.02367 0.03806
38 -0.02571 0.00813 0.01656 0.02055 0.00296 -0.00474
39 0.05027 0.01069 -0.00341 0.01691 0.03631 -0.01017
40 -0.02067 -0.05389 0.02476 0.08376 0.02893 0.10945
41 -0.00556 -0.01735 -0.02690 0.00058 -0.00038 -0.02616
42 0.01733 0.00607 0.00344 -0.00170 -0.00130 0.00662
43 -0.11374 -0.01763 0.06677 0.07963 0.03304 0.09968
44 -0.01969 -0.00989 -0.00743 0.00465 0.00237 -0.01056
45 0.03201 0.00289 0.00544 -0.00117 0.00122 0.03004
46 -0.10398 -0.07915 -0.08721 0.04149 0.00536 -0.13882
47 -0.01873 -0.02362 -0.04083 0.00392 0.00074 -0.05572
48 0.03869 0.01134 0.01819 0.00139 -0.00017 0.04152
49 -0.05200 -0.03483 0.01346 0.02812 0.02265 -0.01353
50 0.02485 0.04705 0.02877 0.14930 -0.02481 -0.04458
51 -0.04347 -0.31593 0.20753 -0.14321 0.36903 0.12102
52 0.01443 0.01721 0.08608 -0.00784 0.00723 0.11446
53 -0.01006 0.02785 -0.06276 0.01461 -0.05302 0.08046
54 -0.00245 -0.06236 0.34967 -0.25878 0.22128 -0.11666
55 -0.03677 -0.03554 0.00830 0.04977 0.03278 -0.08191
56 0.06482 0.05326 -0.06206 0.11737 0.01339 -0.00979
57 -0.03448 -0.22658 0.34780 -0.23134 0.10112 -0.28972
58 0.09272 0.05543 0.06576 0.03128 0.00228 0.04791
59 -0.02842 0.00093 -0.07378 0.00045 0.02252 0.01199
60 -0.02337 0.00255 0.29556 -0.10800 -0.17424 -0.21628
61 -0.14035 0.09034 0.04923 0.05945 0.05179 -0.00640
62 0.17086 -0.06543 0.05079 0.10042 0.01874 -0.02506
63 -0.69000 0.40162 0.05732 0.02704 0.10642 -0.00843
31 32 33 34 35 36
P.Frequency 893.05 929.36 986.87 1010.50 1021.47 1065.62
1 -0.04664 -0.07225 0.00393 -0.00155 -0.02416 0.00780
2 -0.01085 0.00396 -0.00375 -0.00816 -0.09498 -0.08628
3 0.00826 -0.01017 0.00344 0.00729 0.08895 -0.08995
4 0.01594 0.01617 -0.00015 0.00786 0.08871 -0.00570
5 0.01350 0.03420 -0.00082 0.00057 0.01179 0.10607
6 -0.00804 -0.03083 0.00179 0.00097 0.00165 0.10218
7 0.00847 0.00564 0.00064 0.00164 0.02401 -0.00099
8 0.01322 0.04217 -0.00278 0.00477 0.06045 -0.02250
9 -0.01564 -0.04500 0.00280 -0.00530 -0.06295 -0.02103
10 0.07365 0.10132 -0.00555 -0.00562 -0.05128 0.00055
11 -0.01395 -0.08192 0.00559 -0.00142 -0.02359 -0.01697
12 0.00364 0.08607 -0.01000 0.00047 0.01997 -0.01146
13 0.00883 0.02461 -0.00437 -0.00136 -0.02572 -0.00677
14 0.00219 0.01755 -0.00041 -0.00088 -0.00277 0.00143
15 0.05344 -0.06049 0.01179 0.00717 -0.02405 -0.00011
16 -0.02511 -0.02158 -0.00272 0.00270 -0.00426 0.01428
17 0.01143 -0.00157 0.01249 -0.00030 0.00801 -0.00551
18 -0.08735 0.04904 -0.07388 0.01245 0.00808 -0.00182
19 -0.02706 -0.02794 0.00719 -0.00155 0.01511 -0.00097
20 -0.05330 -0.05982 -0.01615 0.00773 0.03062 -0.01301
21 -0.01321 0.00701 0.10103 -0.05640 0.00798 -0.00236
22 0.04152 0.03792 -0.00080 -0.00030 0.00519 -0.02374
23 -0.00713 0.00176 -0.00041 -0.01890 -0.00171 0.00276
24 0.04736 -0.01896 -0.00025 0.09820 -0.00899 0.00114
25 -0.03020 -0.04908 -0.00062 -0.00257 0.01424 0.00392
26 0.03618 0.06011 0.01074 0.01761 -0.02394 0.00880
27 0.06415 -0.01713 -0.07568 -0.08728 0.00266 0.00254
28 -0.01849 -0.01479 0.00106 -0.00013 -0.00167 0.00710
29 0.03141 0.01901 -0.00559 -0.00569 0.00233 0.00380
30 -0.05491 0.04324 0.03075 0.01509 0.00356 0.00017
31 0.00939 -0.00817 -0.00237 -0.00168 -0.00012 0.00574
32 -0.02215 -0.00204 0.00479 0.00430 -0.00093 0.00188
33 0.04700 -0.02585 -0.01902 -0.01346 -0.00277 -0.00133
34 0.00537 0.00211 0.00103 0.00023 0.00380 0.00232
35 -0.00414 -0.00793 -0.00178 -0.00063 -0.00243 -0.00289
36 -0.01509 0.00344 0.00309 0.00188 -0.00069 -0.00093
37 -0.01466 -0.00266 0.00068 0.00164 -0.00212 -0.00731
38 0.00164 -0.00301 0.00011 0.00067 0.00668 0.00163
39 -0.00546 0.00422 0.00275 0.00173 0.00180 0.00096
40 -0.09024 -0.01635 -0.01307 -0.03349 -0.41268 0.37907
41 -0.00152 -0.02598 0.00539 0.00649 0.07704 0.22975
42 -0.00188 0.00482 -0.00122 -0.00096 -0.01203 -0.01849
43 -0.07326 -0.03098 -0.00950 -0.02788 -0.33014 -0.43071
44 -0.00150 -0.01535 0.00212 0.00183 0.02538 -0.06541
45 -0.00570 0.02855 -0.00634 -0.00886 -0.10741 0.17477
46 -0.02450 -0.18036 0.02652 0.03017 0.35736 0.03236
47 -0.00038 -0.05040 0.00886 0.00956 0.11133 0.19241
48 -0.00610 0.04256 -0.00664 -0.00810 -0.10067 0.20725
49 0.01709 -0.01060 0.01737 0.00851 -0.00387 0.06803
50 -0.07394 0.06544 -0.07595 0.02580 0.01636 0.03048
51 0.45315 -0.23631 0.40917 -0.08941 -0.01822 0.00657
52 -0.06443 -0.06490 -0.02011 0.01985 0.02041 0.01839
53 -0.04883 -0.02060 0.11227 -0.06809 0.03488 -0.02327
54 0.05837 -0.12495 -0.57931 0.32850 -0.01752 -0.00420
55 0.02069 0.04361 0.00046 -0.02984 0.01069 -0.02648
56 0.07449 -0.03539 -0.00473 0.09918 -0.02244 0.01919
57 -0.36007 0.11692 0.01479 -0.54829 0.04298 0.00724
58 -0.10127 -0.10096 0.03774 0.05352 -0.00343 0.04443
59 0.06620 -0.00996 -0.07288 -0.08031 -0.02535 0.03886
60 -0.28026 0.15804 0.42222 0.53173 -0.05318 -0.00445
61 0.01522 0.04267 -0.00210 -0.00433 -0.03380 -0.01849
62 0.02164 0.02567 -0.00359 -0.00404 -0.01750 -0.01323
63 -0.01605 0.00073 0.00769 0.00491 0.01308 0.02210
37 38 39 40 41 42
P.Frequency 1079.10 1119.96 1154.35 1182.69 1207.52 1231.84
1 0.00509 -0.00101 0.00224 -0.00096 -0.05059 -0.03613
2 -0.00765 -0.00250 -0.00105 0.00140 0.02994 0.02198
3 -0.02035 0.00163 -0.00003 0.00058 -0.03383 -0.02161
4 -0.00913 0.01494 -0.00211 -0.00779 0.16646 0.08736
5 0.01754 -0.00583 -0.00028 0.00156 -0.05401 -0.02281
6 0.01865 0.00951 0.00089 -0.00698 0.06602 0.02277
7 -0.00091 -0.00023 0.00063 -0.00002 -0.02246 -0.01375
8 -0.01121 0.00361 -0.00177 -0.00123 0.01330 0.00242
9 0.00437 -0.00392 0.00235 0.00200 -0.01560 -0.00237
10 0.01328 -0.05330 -0.00806 0.02817 -0.08425 0.06520
11 0.00821 0.00901 0.00686 0.00047 0.01538 0.00867
12 -0.00852 -0.00177 -0.00102 0.00202 -0.01956 -0.00800
13 0.01286 0.06827 0.00553 -0.04535 0.07761 -0.15773
14 -0.02088 -0.03223 -0.01873 0.00034 0.00305 -0.02393
15 0.00080 -0.01027 -0.00344 0.00236 -0.00510 -0.00006
16 -0.08483 -0.03848 -0.06652 0.00575 0.01927 -0.03678
17 0.03973 0.09026 0.00572 0.01472 0.00137 0.00964
18 0.01087 0.01655 0.00371 0.00370 -0.00329 0.00458
19 0.01152 -0.00467 0.03858 -0.03678 -0.02294 0.04118
20 0.09667 -0.06340 0.00157 0.03600 -0.00448 0.03532
21 0.01697 -0.01113 -0.00150 0.00841 -0.00053 0.00455
22 0.13747 0.03840 -0.01886 0.00878 -0.00299 0.02333
23 -0.01938 0.00004 -0.04932 -0.05012 -0.00438 0.01231
24 -0.00774 -0.00293 -0.00881 -0.01070 -0.00045 0.00091
25 -0.01538 -0.02170 -0.01238 0.02688 -0.01635 0.03281
26 -0.06060 0.07403 0.07071 -0.00441 0.00670 -0.04059
27 -0.01476 0.01813 0.01478 -0.00047 0.00185 -0.00798
28 -0.03777 -0.03001 0.06986 -0.00738 0.02336 -0.07410
29 -0.03706 -0.13627 0.04496 -0.01144 0.01260 -0.04843
30 -0.00569 -0.02584 0.00567 -0.00176 0.00006 -0.00402
31 -0.02304 -0.05689 0.07013 0.01242 0.02282 0.03335
32 -0.00465 -0.01783 0.04057 0.00952 0.00850 0.02591
33 0.00623 0.00839 -0.00947 -0.00018 -0.00180 0.00033
34 -0.00816 -0.02560 0.01341 -0.00001 0.01030 0.00591
35 0.01405 0.04250 -0.02693 -0.00234 -0.01428 -0.00735
36 0.00477 0.01583 -0.00890 -0.00045 -0.00601 -0.00328
37 0.03345 0.07059 -0.06574 -0.00415 -0.01819 -0.00454
38 0.00636 0.00734 -0.00572 0.00140 0.01011 0.01878
39 -0.00659 -0.01433 0.01404 0.00150 0.00569 0.00580
40 0.08428 0.00224 -0.00140 -0.00220 0.01999 -0.00176
41 0.03413 -0.00095 0.00104 0.00036 -0.11824 -0.07356
42 -0.00338 0.00297 -0.00127 -0.00019 0.00225 -0.00179
43 -0.04992 -0.01207 0.00681 0.00657 -0.00805 -0.00686
44 -0.01163 -0.00326 -0.00064 0.00212 -0.03562 -0.01681
45 0.03393 0.00755 -0.00229 -0.00565 0.13400 0.07457
46 -0.00986 -0.00128 0.00091 0.00364 -0.32141 -0.19553
47 0.02626 -0.00052 -0.00060 -0.00010 -0.10670 -0.06560
48 0.03640 0.00371 0.00172 -0.00585 0.10478 0.05285
49 -0.36568 0.00256 -0.36950 0.27045 0.05283 0.04633
50 -0.14514 0.11515 -0.20314 0.20014 0.01272 0.07773
51 -0.02176 0.03895 -0.02785 0.02678 0.02456 0.01294
52 -0.12369 0.17689 0.32355 -0.47516 -0.19476 0.28581
53 0.16560 -0.14506 -0.13019 0.23927 0.07065 -0.07120
54 0.04809 -0.04373 -0.03575 0.06585 0.02097 -0.02462
55 0.15469 0.04539 0.00632 0.04667 -0.00247 0.01812
56 -0.14744 -0.08539 -0.44875 -0.56506 -0.04900 0.15955
57 -0.05446 -0.00648 -0.08319 -0.10267 -0.01050 0.02979
58 -0.27291 0.24355 0.09899 0.31980 -0.15486 0.21987
59 -0.24280 0.24945 0.14984 0.18743 -0.08217 0.07651
60 -0.00360 0.01521 0.01733 0.00639 -0.00244 -0.00467
61 0.02370 0.04927 -0.14695 -0.02151 -0.15204 -0.17193
62 0.00037 -0.00455 -0.05128 -0.00842 -0.07207 -0.07977
63 0.00003 0.00037 0.00710 -0.00483 0.01623 -0.00807
43 44 45 46 47 48
P.Frequency 1263.32 1314.62 1380.13 1399.01 1419.34 1466.74
1 0.01624 0.00731 0.01061 0.13671 0.00657 0.02810
2 -0.00918 -0.00488 0.00366 0.03033 -0.00323 -0.03513
3 0.01162 0.00672 -0.00147 -0.01868 0.01156 0.01647
4 -0.05789 -0.02814 0.00399 -0.04522 -0.01961 0.02355
5 0.01284 0.00554 0.00035 0.01719 0.00606 -0.00618
6 -0.02309 -0.00702 0.00118 -0.01869 -0.00845 -0.00420
7 0.00729 0.00524 0.00056 0.00104 0.00132 -0.01112
8 -0.00462 0.00292 0.00022 -0.01094 -0.00350 -0.01013
9 0.00667 -0.00331 -0.00086 0.01115 0.00435 0.01185
10 0.00421 -0.01672 0.00296 0.00509 0.01413 -0.00251
11 0.00052 -0.02197 -0.00317 -0.00218 -0.00369 0.00290
12 0.00798 0.00700 0.00206 0.00242 0.00417 -0.00220
13 0.02231 0.05932 -0.02235 0.00507 -0.00074 -0.00216
14 -0.06956 0.07715 0.11470 -0.01114 0.01521 -0.00378
15 -0.01348 0.00819 0.01629 -0.00063 0.00251 -0.00024
16 -0.00693 0.04164 -0.09261 0.01348 -0.00024 -0.00154
17 0.05688 0.00778 -0.05746 0.01047 -0.01735 0.00227
18 0.01137 -0.00028 -0.00621 0.00138 -0.00312 0.00047
19 -0.01552 0.00745 0.10069 -0.00898 -0.00306 0.00353
20 0.00579 -0.03511 -0.04226 -0.00024 -0.00462 0.00064
21 0.00223 -0.00674 -0.01272 0.00057 -0.00061 -0.00012
22 0.01491 0.02861 -0.00630 -0.00059 -0.01343 0.00114
23 0.01755 -0.01259 0.10309 -0.01166 0.00638 -0.00264
24 0.00278 -0.00420 0.01980 -0.00217 0.00190 -0.00057
25 -0.04240 -0.03074 -0.09262 0.00462 0.01684 -0.00214
26 0.01294 -0.03968 -0.06265 0.00928 0.00875 -0.00080
27 0.00382 -0.00460 -0.00700 0.00134 0.00066 0.00007
28 0.02934 -0.08977 0.11396 -0.00484 0.01933 -0.00200
29 -0.09307 -0.03062 -0.06888 0.00215 0.03718 -0.00302
30 -0.01707 0.00112 -0.01732 0.00061 0.00529 -0.00036
31 0.09757 0.07066 -0.00467 -0.00208 -0.11359 0.01475
32 0.07953 0.05135 -0.00112 0.00128 -0.06862 0.00679
33 -0.00499 0.00082 -0.00245 0.00007 0.00788 -0.00185
34 0.01046 0.01202 -0.00440 0.00113 0.03901 -0.00717
35 -0.02146 -0.02679 0.01440 -0.00162 -0.01765 0.00465
36 -0.00710 -0.00947 0.00512 -0.00053 -0.01274 0.00279
37 -0.05211 -0.02594 0.00036 0.00072 0.06713 -0.00878
38 0.00849 0.01418 -0.00368 0.00127 0.06461 -0.01032
39 0.01439 0.00857 -0.00054 -0.00014 0.00037 -0.00022
40 0.00988 0.01635 -0.04289 -0.45670 0.05735 -0.10510
41 0.04745 0.02872 -0.02387 -0.20728 0.09671 0.62980
42 0.00194 0.00428 -0.01044 -0.12626 0.01021 -0.06834
43 0.02795 0.01416 -0.04801 -0.48044 -0.01827 0.06968
44 0.01337 0.00754 0.00738 0.07711 0.04957 0.12799
45 -0.06009 -0.03517 0.01981 0.19470 -0.14439 -0.51752
46 0.08839 0.04685 -0.03350 -0.30100 -0.03372 -0.35506
47 0.02216 0.01019 -0.02496 -0.22737 -0.08262 -0.14406
48 -0.03301 -0.01945 0.01253 0.14944 -0.04127 0.28122
49 0.28968 -0.29706 0.05753 -0.01779 -0.00114 -0.00268
50 0.26347 -0.23073 0.04738 -0.01002 -0.01755 0.00194
51 0.04124 -0.03362 0.00602 -0.00458 -0.00511 0.00303
52 0.00718 -0.26921 -0.11104 -0.01020 0.02443 -0.00842
53 -0.00315 0.09074 0.05527 0.00009 -0.01572 0.00607
54 -0.00194 0.02732 0.01655 -0.00069 -0.00411 0.00257
55 0.01157 0.00943 0.00698 -0.00352 -0.00727 -0.00058
56 0.07299 0.27947 -0.08216 0.01990 -0.07731 0.01670
57 0.01169 0.05429 -0.01616 0.00400 -0.01384 0.00250
58 -0.30383 0.34310 0.04557 -0.00604 -0.03105 0.00911
59 -0.15951 0.20395 0.02432 0.00342 -0.02038 0.00729
60 -0.01263 0.00896 -0.00134 0.00034 -0.00141 -0.00041
61 -0.33837 -0.25034 0.00618 -0.01989 -0.63496 0.10976
62 -0.14913 -0.11284 -0.00061 -0.00965 -0.32295 0.05714
63 0.02385 0.02058 -0.00066 0.00936 0.05123 -0.01180
49 50 51 52 53 54
P.Frequency 1474.74 1508.09 1541.32 1646.74 1672.86 1855.75
1 0.00221 0.00809 0.00412 -0.00163 -0.00259 -0.00585
2 -0.02417 -0.00061 0.00006 0.00034 -0.00024 -0.00173
3 -0.04143 -0.00039 -0.00094 -0.00011 -0.00017 0.00180
4 -0.01144 -0.01413 -0.01059 0.00635 0.00846 0.02856
5 -0.01564 -0.00250 0.00210 -0.00399 0.00427 0.02889
6 -0.02015 0.00118 -0.00038 0.00316 -0.00331 -0.02767
7 0.00306 0.00313 0.00094 -0.00014 -0.00317 -0.01322
8 0.00337 0.00378 -0.00164 0.00221 -0.00486 -0.02047
9 0.00007 -0.00412 0.00201 -0.00244 0.00503 0.02066
10 0.00305 -0.01209 -0.01153 -0.00045 0.00143 -0.00510
11 0.00074 -0.01121 0.01005 -0.00729 0.00768 0.00174
12 0.00322 0.00159 -0.00129 -0.00018 -0.00200 -0.00078
13 -0.00127 0.07460 0.08763 -0.05194 -0.03803 -0.00533
14 0.00129 0.06894 -0.05860 0.09544 -0.10579 -0.00261
15 0.00088 0.00958 -0.01133 0.01787 -0.01664 -0.00145
16 0.00139 -0.00392 -0.09745 0.07799 0.09709 0.00567
17 0.00096 -0.07656 -0.05562 -0.03071 0.08702 0.00202
18 0.00008 -0.01436 -0.00669 -0.00869 0.01218 0.00052
19 0.00234 -0.09091 0.00578 -0.14251 -0.05091 -0.00583
20 -0.00285 0.01016 0.06989 0.07516 -0.04375 0.00090
21 -0.00070 0.00587 0.01251 0.02075 -0.00585 0.00061
22 -0.00253 0.03155 0.05425 0.06201 0.03466 0.00564
23 0.00069 0.11141 -0.05479 -0.08102 0.11603 -0.00096
24 0.00022 0.01951 -0.01302 -0.01792 0.02037 -0.00029
25 0.00042 0.04533 -0.09440 -0.06843 -0.09799 -0.01307
26 0.00166 -0.05700 -0.04931 0.01018 -0.10029 0.00031
27 0.00027 -0.01298 -0.00439 0.00500 -0.01415 0.00093
28 0.00394 -0.10340 0.00473 0.10461 0.04872 0.01548
29 0.00328 -0.00166 0.10464 -0.06513 0.06623 -0.01541
30 0.00020 0.00615 0.01872 -0.01762 0.00914 -0.00457
31 -0.01579 0.02598 -0.00475 -0.00065 -0.00215 -0.13303
32 -0.00943 0.02515 -0.01256 -0.01238 -0.01597 0.16696
33 0.00103 0.00383 0.00063 -0.00498 -0.00346 0.06737
34 0.00492 0.00395 0.00400 -0.00651 -0.00200 0.07930
35 -0.00165 -0.01361 -0.00773 0.01471 0.00479 -0.10573
36 -0.00149 -0.00450 -0.00290 0.00538 0.00177 -0.04201
37 0.00982 -0.00759 -0.00020 0.00074 0.00047 0.00963
38 0.00909 -0.00022 0.00020 0.00013 0.00059 -0.01669
39 0.00022 0.00109 -0.00058 0.00033 0.00002 -0.00548
40 -0.39324 -0.02248 -0.00287 -0.00097 0.00480 -0.00664
41 0.11508 0.01455 -0.00087 0.00413 -0.00122 -0.00108
42 -0.12554 -0.00865 -0.00299 0.00026 0.00169 -0.00036
43 0.38666 -0.00565 -0.00216 0.00413 -0.00059 -0.00416
44 -0.19040 0.00334 -0.00134 -0.00079 -0.00072 -0.00290
45 0.30985 -0.00109 0.00725 -0.00160 -0.00033 0.00574
46 0.04481 -0.00662 0.00427 -0.00500 0.00077 0.01046
47 0.46949 0.00255 0.00356 0.00069 -0.00039 0.00944
48 0.49643 0.02079 0.00394 0.00496 -0.00439 -0.00128
49 -0.00672 0.15369 0.27041 0.01110 -0.13516 -0.00418
50 -0.00415 0.02057 0.19681 -0.08741 -0.06751 -0.00179
51 -0.00176 -0.00262 0.02562 -0.01931 -0.00647 -0.00452
52 -0.00984 0.32204 0.13567 0.19614 0.00330 0.00592
53 0.00305 -0.18370 0.01765 -0.07878 -0.07828 -0.00310
54 0.00083 -0.04778 0.00256 -0.02414 -0.01665 -0.00289
55 -0.00239 0.06951 0.04094 0.05842 0.05816 0.00416
56 -0.00147 -0.35660 0.22789 0.08762 -0.12632 0.01010
57 -0.00017 -0.07107 0.03806 0.01190 -0.02832 0.00244
58 -0.00349 0.01236 0.27010 0.01813 0.15199 0.01449
59 -0.00032 -0.08657 0.18915 0.07408 0.05618 0.02429
60 0.00003 -0.01968 0.02126 0.01311 0.00203 0.00463
61 -0.10006 -0.00375 -0.00530 -0.01187 0.00110 0.14270
62 -0.04818 0.00263 -0.00163 -0.01038 -0.00100 0.08124
63 -0.00200 0.00528 0.00636 -0.00393 -0.00154 -0.00916
55 56 57 58 59 60
P.Frequency 1889.73 3078.62 3140.52 3190.50 3196.28 3218.19
1 0.01935 0.03966 0.01157 0.03244 0.00022 -0.00072
2 0.01027 0.03178 -0.05794 -0.05637 -0.00031 0.00082
3 -0.00994 -0.00878 -0.06325 0.06038 0.00013 -0.00040
4 -0.10363 -0.00049 -0.00029 -0.00038 0.00010 0.00019
5 -0.13923 0.00219 -0.00048 -0.00171 -0.00004 0.00032
6 0.13934 -0.00206 -0.00096 0.00175 0.00004 -0.00017
7 0.05588 -0.00059 -0.00009 0.00026 -0.00005 -0.00018
8 0.09364 -0.00106 -0.00029 0.00079 -0.00001 -0.00024
9 -0.09519 0.00108 0.00005 -0.00075 -0.00006 0.00005
10 0.01339 0.00010 0.00004 -0.00002 0.00002 0.00027
11 0.00685 -0.00045 -0.00007 0.00016 0.00005 0.00010
12 -0.00408 0.00050 0.00011 -0.00036 -0.00001 -0.00008
13 -0.01312 0.00019 0.00011 -0.00040 -0.00042 -0.00083
14 -0.01321 0.00016 -0.00003 0.00001 -0.00051 -0.00158
15 0.00351 0.00005 0.00006 0.00003 -0.00010 -0.00025
16 0.00267 -0.00037 -0.00041 -0.00044 -0.00829 -0.02180
17 0.00597 0.00021 0.00042 0.00035 0.01465 0.03244
18 0.00023 0.00006 0.00009 0.00011 0.00307 0.00698
19 0.00222 -0.00023 0.00008 0.00026 -0.02577 -0.01355
20 -0.00052 -0.00019 0.00021 0.00088 -0.05117 -0.03318
21 -0.00101 -0.00001 0.00003 0.00015 -0.00860 -0.00573
22 0.00061 -0.00066 -0.00016 0.00145 0.04983 -0.03401
23 0.00169 0.00002 -0.00004 0.00020 0.00473 0.00004
24 0.00030 0.00002 -0.00001 -0.00005 -0.00139 0.00154
25 -0.00587 0.00010 -0.00002 0.00134 -0.01240 0.02852
26 -0.00224 0.00002 -0.00016 -0.00233 0.01602 -0.04239
27 -0.00007 -0.00001 -0.00003 -0.00049 0.00359 -0.00920
28 0.00836 -0.00010 -0.00006 -0.00020 0.00053 -0.00105
29 0.00012 0.00020 0.00002 -0.00001 0.00035 -0.00022
30 -0.00157 0.00004 -0.00001 0.00001 0.00001 -0.00001
31 -0.03061 0.00019 -0.00036 -0.00042 -0.00010 0.00068
32 0.03459 0.00001 0.00027 0.00030 -0.00001 -0.00024
33 0.01493 -0.00004 0.00008 0.00012 0.00000 -0.00012
34 0.01694 -0.00002 0.00002 0.00006 0.00009 -0.00044
35 -0.02215 -0.00003 -0.00003 -0.00010 0.00014 0.00011
36 -0.00896 -0.00001 0.00000 -0.00002 0.00002 0.00008
37 0.00204 0.00009 0.00008 0.00004 -0.00003 -0.00010
38 -0.00299 -0.00032 -0.00001 0.00009 0.00001 0.00061
39 -0.00106 -0.00008 -0.00002 0.00002 0.00003 0.00014
40 0.02806 -0.11020 -0.15426 0.07914 -0.00019 0.00040
41 0.03251 0.04747 0.03917 -0.03563 -0.00007 -0.00049
42 0.00066 0.52156 0.69805 -0.33810 0.00088 -0.00255
43 0.01840 -0.12506 0.11331 0.03961 0.00023 -0.00036
44 0.00607 -0.67778 0.57208 0.17754 0.00070 -0.00136
45 -0.02941 -0.20785 0.15921 0.06804 0.00032 -0.00037
46 -0.05750 -0.22157 -0.08980 -0.49600 -0.00279 0.00851
47 -0.03666 0.25067 0.08764 0.53386 0.00275 -0.00964
48 0.02704 -0.20910 -0.09557 -0.45424 -0.00242 0.00794
49 -0.00538 0.00358 0.00423 0.00422 0.11688 0.26082
50 -0.00549 -0.00387 -0.00585 -0.00641 -0.16792 -0.36961
51 0.01041 -0.00114 -0.00137 -0.00072 -0.03531 -0.07765
52 -0.00449 0.00099 -0.00057 -0.00374 0.29261 0.17879
53 0.00168 0.00128 -0.00159 -0.00845 0.60408 0.37813
54 0.00014 -0.00030 -0.00033 -0.00128 0.10216 0.06455
55 0.00132 0.00609 0.00267 -0.01431 -0.58810 0.39303
56 0.00377 -0.00006 0.00032 -0.00121 -0.04631 0.02752
57 0.00213 -0.00034 -0.00015 0.00038 0.01802 -0.01333
58 0.00635 -0.00043 -0.00096 -0.01637 0.13631 -0.33112
59 0.00583 0.00019 0.00218 0.02545 -0.20228 0.49494
60 0.00207 -0.00001 0.00038 0.00536 -0.04415 0.10830
61 0.04164 -0.00278 0.00014 0.00134 0.00057 0.00401
62 0.01773 0.00195 -0.00029 -0.00137 -0.00012 -0.00500
63 -0.01363 0.00135 -0.00044 -0.00045 -0.00034 -0.00221
61 62 63
P.Frequency 3226.96 3244.69 3708.31
1 0.00098 -0.00010 0.00023
2 -0.00210 0.00029 0.00019
3 0.00179 -0.00104 0.00004
4 0.00028 -0.00034 -0.00158
5 -0.00032 -0.00059 0.00177
6 0.00047 0.00055 -0.00237
7 -0.00001 0.00033 -0.00014
8 0.00004 0.00047 -0.00082
9 0.00001 -0.00026 0.00098
10 -0.00006 -0.00053 -0.00037
11 0.00009 -0.00000 -0.00044
12 -0.00039 -0.00002 0.00094
13 0.00164 0.00220 0.00258
14 0.00083 0.00140 -0.00020
15 0.00020 0.00018 -0.00009
16 0.01612 0.03754 -0.00053
17 -0.02136 -0.05265 0.00016
18 -0.00462 -0.01143 0.00011
19 -0.01690 -0.01201 0.00026
20 -0.03640 -0.02015 0.00014
21 -0.00617 -0.00329 0.00000
22 -0.05522 0.01375 -0.00005
23 -0.00485 0.00275 0.00031
24 0.00161 -0.00007 0.00009
25 -0.02294 0.02227 -0.00029
26 0.03696 -0.03482 0.00087
27 0.00805 -0.00751 0.00016
28 0.00106 -0.00071 0.00035
29 0.00097 -0.00048 0.00007
30 0.00013 -0.00005 -0.00012
31 0.00018 0.00088 -0.00460
32 0.00091 -0.00007 0.00224
33 0.00025 -0.00023 0.00158
34 0.00025 -0.00057 0.00186
35 -0.00009 0.00041 -0.00149
36 -0.00009 0.00018 -0.00078
37 -0.00013 -0.00032 -0.02629
38 0.00007 0.00054 0.05078
39 0.00004 0.00016 0.01737
40 0.00243 -0.00186 -0.00116
41 -0.00143 -0.00018 0.00097
42 -0.01120 0.01016 0.00189
43 0.00194 0.00034 -0.00123
44 0.00956 -0.00207 -0.00251
45 0.00361 -0.00062 -0.00144
46 -0.01698 0.00307 0.00053
47 0.01708 -0.00422 -0.00008
48 -0.01464 0.00300 -0.00006
49 -0.16791 -0.43135 0.00245
50 0.23368 0.60661 -0.00168
51 0.04927 0.12842 -0.00044
52 0.19006 0.11672 -0.00293
53 0.39698 0.23793 -0.00504
54 0.06717 0.03981 -0.00095
55 0.61380 -0.16151 -0.00151
56 0.04619 -0.01475 -0.00010
57 -0.01961 0.00495 0.00011
58 0.26523 -0.26722 0.00274
59 -0.40236 0.40327 -0.00740
60 -0.08785 0.08831 -0.00146
61 0.00139 0.00328 0.44010
62 0.00059 -0.00673 -0.81250
63 -0.00029 -0.00241 -0.28436
----------------------------------------------------------------------------
Normal Eigenvalue || Projected Derivative Dipole Moments (debye/angs)
Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ]
------ ---------- || ------------------ ------------------ -----------------
1 -58.718 || -0.031 0.079 0.030
2 0.000 || -0.030 0.076 -0.093
3 0.000 || 0.039 0.038 -0.090
4 0.000 || -0.037 0.037 -0.035
5 0.000 || -0.003 -0.137 0.201
6 0.000 || -0.153 -0.128 0.133
7 0.000 || -0.047 0.214 0.060
8 57.122 || 0.014 0.114 0.277
9 82.448 || 0.061 -0.166 0.129
10 102.421 || 0.086 -0.119 0.335
11 120.341 || -0.010 -0.010 0.068
12 147.466 || 0.111 0.074 -0.008
13 245.477 || 0.003 -0.354 -0.038
14 267.551 || -0.098 0.066 -0.083
15 309.877 || 0.255 0.262 -0.085
16 353.220 || 0.396 0.067 -0.133
17 399.582 || 0.123 -0.203 0.213
18 449.657 || -0.128 0.053 0.033
19 532.401 || -0.280 0.311 -0.182
20 534.207 || 0.127 0.217 -0.468
21 553.638 || -0.330 0.123 -0.116
22 604.540 || 0.177 -0.406 0.113
23 655.357 || -0.015 -0.052 0.490
24 676.596 || -0.248 -0.475 0.442
25 682.177 || 0.469 -0.437 1.210
26 723.560 || -0.144 -0.152 -0.184
27 762.297 || -0.089 0.155 0.770
28 797.005 || 0.375 -0.361 -0.509
29 816.217 || -0.054 -0.052 0.062
30 839.785 || 0.340 -0.579 0.660
31 893.049 || -0.437 0.267 -0.205
32 929.361 || -0.999 0.616 -0.715
33 986.869 || 0.027 -0.006 0.212
34 1010.502 || 0.166 -0.006 0.177
35 1021.472 || 0.903 -0.299 0.250
36 1065.621 || -0.059 0.285 0.286
37 1079.100 || -0.330 0.036 0.002
38 1119.964 || 0.412 -0.406 0.419
39 1154.349 || 0.697 0.353 -0.060
40 1182.694 || -0.469 0.454 -0.091
41 1207.518 || 3.142 -1.294 1.068
42 1231.841 || 0.031 0.312 0.104
43 1263.319 || -0.273 0.910 -0.118
44 1314.616 || 0.595 0.646 0.061
45 1380.133 || 0.193 0.007 -0.019
46 1399.013 || -1.409 0.036 -0.071
47 1419.341 || -2.876 -1.435 0.111
48 1466.742 || 0.521 0.647 -0.308
49 1474.739 || -0.453 0.064 0.440
50 1508.087 || 1.287 -0.117 0.026
51 1541.316 || 1.198 0.107 0.001
52 1646.742 || -0.159 -0.043 0.001
53 1672.863 || -0.364 -0.913 -0.300
54 1855.753 || -1.085 2.743 0.396
55 1889.733 || -0.446 -0.943 1.575
56 3078.619 || -0.093 -0.142 0.144
57 3140.522 || 0.056 -0.110 -0.109
58 3190.498 || 0.232 -0.109 0.134
59 3196.277 || 0.025 -0.158 -0.036
60 3218.192 || -0.060 0.171 0.027
61 3226.964 || -0.025 -0.168 -0.140
62 3244.687 || -0.053 0.477 0.066
63 3708.311 || -1.242 2.661 0.223
----------------------------------------------------------------------------
----------------------------------------------------------------------------
Normal Eigenvalue || Projected Infra Red Intensities
Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary]
------ ---------- || -------------- ----------------- ---------- -----------
1 -58.718 || 0.000351 0.008 0.342 0.078
2 0.000 || 0.000671 0.015 0.654 0.149
3 0.000 || 0.000483 0.011 0.471 0.107
4 0.000 || 0.000172 0.004 0.168 0.038
5 0.000 || 0.002561 0.059 2.497 0.567
6 0.000 || 0.002488 0.057 2.425 0.551
7 0.000 || 0.002232 0.052 2.176 0.495
8 57.122 || 0.003893 0.090 3.795 0.862
9 82.448 || 0.002078 0.048 2.026 0.460
10 102.421 || 0.005802 0.134 5.656 1.285
11 120.341 || 0.000209 0.005 0.204 0.046
12 147.466 || 0.000777 0.018 0.758 0.172
13 245.477 || 0.005506 0.127 5.367 1.220
14 267.551 || 0.000907 0.021 0.884 0.201
15 309.877 || 0.006105 0.141 5.951 1.352
16 353.220 || 0.007745 0.179 7.550 1.716
17 399.582 || 0.004400 0.102 4.289 0.975
18 449.657 || 0.000873 0.020 0.851 0.193
19 532.401 || 0.009028 0.208 8.801 2.000
20 534.207 || 0.012247 0.283 11.939 2.713
21 553.638 || 0.005942 0.137 5.793 1.316
22 604.540 || 0.009040 0.209 8.813 2.003
23 655.357 || 0.010546 0.243 10.281 2.336
24 676.596 || 0.020909 0.482 20.383 4.632
25 682.177 || 0.081303 1.876 79.258 18.010
26 723.560 || 0.003362 0.078 3.277 0.745
27 762.297 || 0.027072 0.625 26.391 5.997
28 797.005 || 0.022991 0.530 22.413 5.093
29 816.217 || 0.000404 0.009 0.394 0.090
30 839.785 || 0.038434 0.887 37.467 8.514
31 893.049 || 0.013201 0.305 12.869 2.924
32 929.361 || 0.081899 1.889 79.839 18.143
33 986.869 || 0.001988 0.046 1.938 0.440
34 1010.502 || 0.002558 0.059 2.493 0.567
35 1021.472 || 0.041925 0.967 40.870 9.287
36 1065.621 || 0.007203 0.166 7.022 1.596
37 1079.100 || 0.004784 0.110 4.664 1.060
38 1119.964 || 0.022134 0.511 21.578 4.903
39 1154.349 || 0.026612 0.614 25.942 5.895
40 1182.694 || 0.018803 0.434 18.330 4.165
41 1207.518 || 0.549846 12.685 536.017 121.804
42 1231.841 || 0.004738 0.109 4.618 1.049
43 1263.319 || 0.039725 0.916 38.726 8.800
44 1314.616 || 0.033590 0.775 32.746 7.441
45 1380.133 || 0.001640 0.038 1.599 0.363
46 1399.013 || 0.086351 1.992 84.179 19.129
47 1419.341 || 0.448363 10.344 437.086 99.323
48 1466.742 || 0.034010 0.785 33.155 7.534
49 1474.739 || 0.017479 0.403 17.040 3.872
50 1508.087 || 0.072447 1.671 70.625 16.049
51 1541.316 || 0.062654 1.445 61.078 13.879
52 1646.742 || 0.001175 0.027 1.145 0.260
53 1672.863 || 0.045784 1.056 44.633 10.142
54 1855.753 || 0.383980 8.859 374.323 85.061
55 1889.733 || 0.154673 3.568 150.783 34.264
56 3078.619 || 0.002156 0.050 2.102 0.478
57 3140.522 || 0.001179 0.027 1.149 0.261
58 3190.498 || 0.003634 0.084 3.542 0.805
59 3196.277 || 0.001169 0.027 1.140 0.259
60 3218.192 || 0.001460 0.034 1.424 0.324
61 3226.964 || 0.002102 0.048 2.049 0.466
62 3244.687 || 0.010160 0.234 9.905 2.251
63 3708.311 || 0.375994 8.674 366.538 83.291
----------------------------------------------------------------------------
===============================================================================
Negative Nuclear Hessian Mode 1 Eigenvalue = -58.72 cm**(-1)
-------------------------------------------------------------------------------
Raw step length: 0.285 angstroms ; The Raw step for this mode is:
1 C 6.0000 0.01783617 -0.08007954 -0.04360523
2 C 6.0000 0.00991897 -0.01638365 0.00077973
3 O 8.0000 0.00459381 -0.00611415 0.00904981
4 O 8.0000 0.01186322 0.01611800 0.02694829
5 C 6.0000 0.01058857 0.01339663 0.01775619
6 C 6.0000 0.01747120 0.00869021 0.01745487
7 C 6.0000 0.01739751 0.00093932 0.00102352
8 C 6.0000 0.00681135 -0.00279408 -0.01644591
9 C 6.0000 -0.00297584 0.00107878 -0.01602357
10 C 6.0000 -0.00348022 0.00980087 0.00171167
11 C 6.0000 -0.02514133 0.01908957 0.00126114
12 O 8.0000 -0.03551289 0.01353251 -0.00604885
13 O 8.0000 -0.02377558 0.02837259 0.00868772
14 H 1.0000 -0.00488101 -0.16792005 -0.04276837
15 H 1.0000 0.06763016 -0.06652131 -0.12365715
16 H 1.0000 0.00214582 -0.06729534 -0.01122633
17 H 1.0000 0.02344362 0.00987752 0.03037248
18 H 1.0000 0.02611667 -0.00362445 0.00125996
19 H 1.0000 0.00679951 -0.00840008 -0.03047674
20 H 1.0000 -0.00807018 0.00053204 -0.03045085
21 H 1.0000 -0.01002337 0.03035162 0.02343896
Geometry after 100.0% step for mode 1; Step length = 0.285 angstroms
Maximum component (any atom: x,y, or z) displacement: 0.317
1 C 6.0000 -3.44702787 0.68169499 -0.19141106
2 C 6.0000 -2.01935234 1.07597085 -0.39048376
3 O 8.0000 -1.59187277 1.86270423 -1.17325646
4 O 8.0000 -1.21578628 0.36012458 0.47631544
5 C 6.0000 0.16827015 0.47794409 0.36953381
6 C 6.0000 0.76891257 1.70507595 0.57890435
7 C 6.0000 2.14807380 1.80388916 0.52057362
8 C 6.0000 2.91726952 0.67858076 0.25374896
9 C 6.0000 2.30074992 -0.54184360 0.05246605
10 C 6.0000 0.91306368 -0.67031043 0.11027087
11 C 6.0000 0.35733576 -2.04777661 -0.10791762
12 O 8.0000 1.05286613 -2.95225210 -0.47801342
13 O 8.0000 -0.94038595 -2.25056957 0.14484893
14 H 1.0000 -3.70317582 0.67070912 0.87130694
15 H 1.0000 -3.59256370 -0.33404187 -0.57911156
16 H 1.0000 -4.08782646 1.36886526 -0.73613520
17 H 1.0000 0.15587340 2.57257522 0.77624181
18 H 1.0000 2.62113095 2.76376233 0.68326202
19 H 1.0000 3.99581162 0.75468672 0.20613226
20 H 1.0000 2.87410792 -1.43555698 -0.15726236
21 H 1.0000 -1.33909233 -1.41843645 0.43619924
Geometry after -100.0% step for mode 1; Step length = 0.285 angstroms
Maximum component (any atom: x,y, or z) displacement: 0.317
1 C 6.0000 -3.48270022 0.84185408 -0.10420060
2 C 6.0000 -2.03919028 1.10873815 -0.39204323
3 O 8.0000 -1.60106039 1.87493252 -1.19135608
4 O 8.0000 -1.23951273 0.32788859 0.42241887
5 C 6.0000 0.14709301 0.45115083 0.33402142
6 C 6.0000 0.73397017 1.68769553 0.54399461
7 C 6.0000 2.11327879 1.80201053 0.51852658
8 C 6.0000 2.90364682 0.68416893 0.28664078
9 C 6.0000 2.30670159 -0.54400117 0.08451318
10 C 6.0000 0.92002412 -0.68991218 0.10684753
11 C 6.0000 0.40761842 -2.08595574 -0.11043990
12 O 8.0000 1.12389191 -2.97931712 -0.46591573
13 O 8.0000 -0.89283479 -2.30731474 0.12747349
14 H 1.0000 -3.69341380 1.00654921 0.95684369
15 H 1.0000 -3.72782403 -0.20099924 -0.33179726
16 H 1.0000 -4.09211810 1.50345595 -0.71368254
17 H 1.0000 0.10898617 2.55282018 0.71549685
18 H 1.0000 2.56889761 2.77101123 0.68074209
19 H 1.0000 3.98221261 0.77148688 0.26708574
20 H 1.0000 2.89024829 -1.43662107 -0.09636067
21 H 1.0000 -1.31904559 -1.47913968 0.38932132
Geometry after 50.0% step for mode 1; Step length = 0.143 angstroms
Maximum component (any atom: x,y, or z) displacement: 0.159
1 C 6.0000 -3.45594596 0.72173477 -0.16960844
2 C 6.0000 -2.02431183 1.08416268 -0.39087363
3 O 8.0000 -1.59416967 1.86576130 -1.17778136
4 O 8.0000 -1.22171789 0.35206559 0.46284130
5 C 6.0000 0.16297586 0.47124577 0.36065571
6 C 6.0000 0.76017697 1.70073084 0.57017691
7 C 6.0000 2.13937504 1.80341950 0.52006186
8 C 6.0000 2.91386384 0.67997780 0.26197191
9 C 6.0000 2.30223784 -0.54238299 0.06047783
10 C 6.0000 0.91480379 -0.67521087 0.10941504
11 C 6.0000 0.36990642 -2.05732139 -0.10854819
12 O 8.0000 1.07062258 -2.95901835 -0.47498900
13 O 8.0000 -0.92849816 -2.26475586 0.14050507
14 H 1.0000 -3.70073532 0.75466914 0.89269112
15 H 1.0000 -3.62637879 -0.30078121 -0.51728299
16 H 1.0000 -4.08889937 1.40251294 -0.73052203
17 H 1.0000 0.14415160 2.56763646 0.76105557
18 H 1.0000 2.60807261 2.76557456 0.68263203
19 H 1.0000 3.99241187 0.75888676 0.22137063
20 H 1.0000 2.87814301 -1.43582300 -0.14203694
21 H 1.0000 -1.33408065 -1.43361226 0.42447976
Geometry after -50.0% step for mode 1; Step length = 0.143 angstroms
Maximum component (any atom: x,y, or z) displacement: 0.159
1 C 6.0000 -3.47378213 0.80181431 -0.12600321
2 C 6.0000 -2.03423079 1.10054633 -0.39165336
3 O 8.0000 -1.59876349 1.87187545 -1.18683117
4 O 8.0000 -1.23358112 0.33594759 0.43589301
5 C 6.0000 0.15238729 0.45784914 0.34289952
6 C 6.0000 0.74270577 1.69204063 0.55272204
7 C 6.0000 2.12197754 1.80248019 0.51903834
8 C 6.0000 2.90705249 0.68277189 0.27841783
9 C 6.0000 2.30521367 -0.54346178 0.07650140
10 C 6.0000 0.91828401 -0.68501174 0.10770337
11 C 6.0000 0.39504775 -2.07641096 -0.10980933
12 O 8.0000 1.10613547 -2.97255087 -0.46894015
13 O 8.0000 -0.90472258 -2.29312845 0.13181735
14 H 1.0000 -3.69585431 0.92258919 0.93545950
15 H 1.0000 -3.69400895 -0.23425990 -0.39362584
16 H 1.0000 -4.09104519 1.46980828 -0.71929570
17 H 1.0000 0.12070798 2.55775894 0.73068309
18 H 1.0000 2.58195595 2.76919901 0.68137207
19 H 1.0000 3.98561236 0.76728684 0.25184737
20 H 1.0000 2.88621319 -1.43635505 -0.11158609
21 H 1.0000 -1.32405727 -1.46396388 0.40104080
Geometry after 63.0% step for mode 1; Step length = 0.180 angstroms
Maximum component (any atom: x,y, or z) displacement: 0.200
1 C 6.0000 -3.45362239 0.71130257 -0.17528902
2 C 6.0000 -2.02301965 1.08202833 -0.39077205
3 O 8.0000 -1.59357122 1.86496480 -1.17660242
4 O 8.0000 -1.22017244 0.35416532 0.46635193
5 C 6.0000 0.16435526 0.47299099 0.36296886
6 C 6.0000 0.76245299 1.70186294 0.57245081
7 C 6.0000 2.14164147 1.80354187 0.52019520
8 C 6.0000 2.91475118 0.67961381 0.25982946
9 C 6.0000 2.30185016 -0.54224246 0.05839039
10 C 6.0000 0.91435042 -0.67393408 0.10963802
11 C 6.0000 0.36663119 -2.05483454 -0.10838390
12 O 8.0000 1.06599621 -2.95725543 -0.47577700
13 O 8.0000 -0.93159547 -2.26105968 0.14163685
14 H 1.0000 -3.70137118 0.73279371 0.88711957
15 H 1.0000 -3.61756841 -0.30944714 -0.53339216
16 H 1.0000 -4.08861982 1.39374618 -0.73198452
17 H 1.0000 0.14720566 2.56892323 0.76501228
18 H 1.0000 2.61147491 2.76510239 0.68279617
19 H 1.0000 3.99329766 0.75779246 0.21740034
20 H 1.0000 2.87709169 -1.43575369 -0.14600386
21 H 1.0000 -1.33538642 -1.42965827 0.42753322
Geometry after -63.0% step for mode 1; Step length = 0.180 angstroms
Maximum component (any atom: x,y, or z) displacement: 0.200
1 C 6.0000 -3.47610570 0.81224650 -0.12032263
2 C 6.0000 -2.03552297 1.10268067 -0.39175494
3 O 8.0000 -1.59936194 1.87267196 -1.18801012
4 O 8.0000 -1.23512657 0.33384785 0.43238238
5 C 6.0000 0.15100789 0.45610393 0.34058637
6 C 6.0000 0.74042975 1.69090854 0.55044815
7 C 6.0000 2.11971112 1.80235782 0.51890500
8 C 6.0000 2.90616516 0.68313588 0.28056028
9 C 6.0000 2.30560134 -0.54360232 0.07858883
10 C 6.0000 0.91873739 -0.68628853 0.10748038
11 C 6.0000 0.39832299 -2.07889781 -0.10997363
12 O 8.0000 1.11076183 -2.97431379 -0.46815215
13 O 8.0000 -0.90162526 -2.29682462 0.13068558
14 H 1.0000 -3.69521844 0.94446461 0.94103106
15 H 1.0000 -3.70281933 -0.22559398 -0.37751666
16 H 1.0000 -4.09132473 1.47857504 -0.71783322
17 H 1.0000 0.11765391 2.55647217 0.72672638
18 H 1.0000 2.57855365 2.76967118 0.68120793
19 H 1.0000 3.98472657 0.76838114 0.25581766
20 H 1.0000 2.88726452 -1.43642436 -0.10761917
21 H 1.0000 -1.32275150 -1.46791787 0.39798734
Geometry after 31.5% step for mode 1; Step length = 0.090 angstroms
Maximum component (any atom: x,y, or z) displacement: 0.100
1 C 6.0000 -3.45924322 0.73653856 -0.16154742
2 C 6.0000 -2.02614548 1.08719142 -0.39101777
3 O 8.0000 -1.59501890 1.86689159 -1.17945434
4 O 8.0000 -1.22391097 0.34908596 0.45785954
5 C 6.0000 0.16101842 0.46876923 0.35737324
6 C 6.0000 0.75694718 1.69912434 0.56695014
7 C 6.0000 2.13615888 1.80324586 0.51987265
8 C 6.0000 2.91260467 0.68049433 0.26501216
9 C 6.0000 2.30278796 -0.54258242 0.06344000
10 C 6.0000 0.91544716 -0.67702269 0.10909861
11 C 6.0000 0.37455414 -2.06085036 -0.10878133
12 O 8.0000 1.07718761 -2.96152002 -0.47387079
13 O 8.0000 -0.92410292 -2.27000092 0.13889903
14 H 1.0000 -3.69983300 0.78571144 0.90059744
15 H 1.0000 -3.63888114 -0.28848385 -0.49442329
16 H 1.0000 -4.08929605 1.41495339 -0.72844669
17 H 1.0000 0.13981773 2.56581047 0.75544080
18 H 1.0000 2.60324459 2.76624459 0.68239911
19 H 1.0000 3.99115488 0.76043963 0.22700467
20 H 1.0000 2.87963489 -1.43592136 -0.13640769
21 H 1.0000 -1.33222769 -1.43922317 0.42014675
Geometry after -31.5% step for mode 1; Step length = 0.090 angstroms
Maximum component (any atom: x,y, or z) displacement: 0.100
1 C 6.0000 -3.47048488 0.78701052 -0.13406423
2 C 6.0000 -2.03239714 1.09751759 -0.39150922
3 O 8.0000 -1.59791426 1.87074517 -1.18515819
4 O 8.0000 -1.23138804 0.33892722 0.44087477
5 C 6.0000 0.15434473 0.46032569 0.34618199
6 C 6.0000 0.74593556 1.69364714 0.55594881
7 C 6.0000 2.12519370 1.80265383 0.51922755
8 C 6.0000 2.90831166 0.68225536 0.27537758
9 C 6.0000 2.30466355 -0.54326235 0.07353922
10 C 6.0000 0.91764064 -0.68319992 0.10801979
11 C 6.0000 0.39040004 -2.07288199 -0.10957619
12 O 8.0000 1.09957043 -2.97004920 -0.47005836
13 O 8.0000 -0.90911782 -2.28788339 0.13342339
14 H 1.0000 -3.69675663 0.89154689 0.92755318
15 H 1.0000 -3.68150660 -0.24655727 -0.41648554
16 H 1.0000 -4.09064850 1.45736782 -0.72137104
17 H 1.0000 0.12504185 2.55958494 0.73629785
18 H 1.0000 2.58678397 2.76852898 0.68160499
19 H 1.0000 3.98686934 0.76573397 0.24621333
20 H 1.0000 2.88472131 -1.43625669 -0.11721534
21 H 1.0000 -1.32591023 -1.45835297 0.40537381
vib:animation F
Task times cpu: 41724.8s wall: 41811.9s
NWChem Input Module
-------------------
unset: warning: scf:converged is not in the database
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe0 formula=C9H8O4 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 6.000 2.096
2 6.000 2.096
3 8.000 1.576
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 6.000 2.096
12 8.000 1.576
13 8.000 1.576
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
19 1.000 1.172
20 1.000 1.172
21 1.000 1.172
solvent accessible surface
--------------------------
---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
1 -6.54764364 1.43954514 -0.27931251 2.096
2 -3.83476673 2.06425069 -0.73938080 2.096
3 -3.01688439 3.53155466 -2.23423488 1.576
4 -2.31992118 0.65007819 0.84918079 1.576
5 0.29797497 0.87786741 0.66476330 1.635
6 1.42001828 3.20570422 1.06098567 1.635
7 4.02639436 3.40708118 0.98180732 1.635
8 5.49996844 1.28761175 0.51059427 1.635
9 4.35341043 -1.02597454 0.12942660 1.635
10 1.73201683 -1.28522401 0.20514714 1.635
11 0.72277689 -3.90581073 -0.20631794 2.096
12 2.05673812 -5.60452025 -0.89188372 1.576
13 -1.73214244 -4.30657621 0.25730738 1.576
14 -6.98876382 1.58477933 1.72735187 1.172
15 -6.91676348 -0.50554055 -0.86068404 1.172
16 -7.72892690 2.71395003 -1.36987913 1.172
17 0.25025601 4.84279645 1.40948865 1.172
18 4.90386593 5.22960273 1.28879700 1.172
19 7.53813986 1.44202496 0.44712618 1.172
20 5.44652686 -2.71381475 -0.23963902 1.172
21 -2.51157615 -2.73781246 0.78000383 1.172
number of segments per atom = 128
number of points per atom = 128
atom ( nspa, nppa )
----------------------
1 ( 85, 0 ) 0
2 ( 48, 0 ) 0
3 ( 63, 0 ) 0
4 ( 23, 0 ) 0
5 ( 24, 0 ) 0
6 ( 42, 0 ) 0
7 ( 45, 0 ) 0
8 ( 44, 0 ) 0
9 ( 41, 0 ) 0
10 ( 17, 0 ) 0
11 ( 60, 0 ) 0
12 ( 62, 0 ) 0
13 ( 58, 0 ) 0
14 ( 29, 0 ) 0
15 ( 29, 0 ) 0
16 ( 33, 0 ) 0
17 ( 63, 0 ) 0
18 ( 68, 0 ) 0
19 ( 67, 0 ) 0
20 ( 61, 0 ) 0
21 ( 35, 0 ) 0
number of -cosmo- surface points = 997
molecular surface = 198.960 angstrom**2
molecular volume = 111.632 angstrom**3
G(cav/disp) = 1.855 kcal/mol
...... end of -cosmo- initialization ......
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 21
No. of electrons : 94
Alpha electrons : 47
Beta electrons : 47
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: 457
number of shells: 191
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-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.
--- ---------- --------- --------- ---------
C 0.70 49 20.0 434
O 0.60 49 18.0 434
H 0.35 45 21.0 434
Grid pruning is: on
Number of quadrature shells: 997
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 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 4.62462E-07
Largest S eigenvalue : 7.78642E-06
!! The overlap matrix has 5 vectors deemed linearly dependent with
eigenvalues:
4.62D-07 1.32D-06 3.50D-06 5.64D-06 7.79D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe0 formula=C9H8O4 charge=0 mult=1
Time after variat. SCF: 50832.2
Time prior to 1st pass: 50832.3
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.08 62079278
Stack Space remaining (MW): 62.26 62256188
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO gas phase
d= 0,ls=0.0,diis 1 -648.1788095029 -1.43D+03 4.31D-08 4.08D-09 50892.1
d= 0,ls=0.0,diis 2 -648.1788095029 3.48D-11 2.77D-08 4.45D-09 50952.4
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.08 62075254
Stack Space remaining (MW): 62.26 62256188
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO solvation phase
d= 0,ls=0.0,diis 1 -648.2005490354 -2.17D-02 1.51D-03 1.62D-02 51022.0
d= 0,ls=0.0,diis 2 -648.2039615126 -3.41D-03 2.42D-04 1.95D-02 51091.2
d= 0,ls=0.0,diis 3 -648.2055702248 -1.61D-03 1.44D-04 2.65D-03 51159.7
d= 0,ls=0.0,diis 4 -648.2058048205 -2.35D-04 4.39D-05 1.99D-04 51228.3
d= 0,ls=0.0,diis 5 -648.2058204784 -1.57D-05 1.40D-05 5.26D-05 51300.0
d= 0,ls=0.0,diis 6 -648.2058250722 -4.59D-06 3.34D-06 3.55D-06 51370.2
d= 0,ls=0.0,diis 7 -648.2058253666 -2.94D-07 1.09D-06 5.64D-07 51440.3
Total DFT energy = -648.205825366646
One electron energy = -2430.639366199948
Coulomb energy = 1088.117458935685
Exchange-Corr. energy = -85.548019551523
Nuclear repulsion energy = 779.837642381142
COSMO energy = 0.026459067998
Numeric. integr. density = 93.999995615267
Total iterative time = 608.0s
COSMO solvation results
-----------------------
gas phase energy = -648.178809502908
sol phase energy = -648.205825366646
(electrostatic) solvation energy = 0.027015863738 ( 16.95 kcal/mol)
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.929578D+01
MO Center= -1.2D+00, 3.4D-01, 4.5D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.552836 4 O s 89 0.464192 4 O s
97 0.040624 4 O s
Vector 2 Occ=2.000000D+00 E=-1.926657D+01
MO Center= -9.2D-01, -2.3D+00, 1.4D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
349 0.552778 13 O s 350 0.464444 13 O s
358 0.031827 13 O s
Vector 3 Occ=2.000000D+00 E=-1.923374D+01
MO Center= -1.6D+00, 1.9D+00, -1.2D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.552749 3 O s 60 0.464499 3 O s
68 0.034453 3 O s
Vector 4 Occ=2.000000D+00 E=-1.921650D+01
MO Center= 1.1D+00, -3.0D+00, -4.7D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
320 0.552751 12 O s 321 0.464506 12 O s
329 0.034799 12 O s
Vector 5 Occ=2.000000D+00 E=-1.039071D+01
MO Center= -2.0D+00, 1.1D+00, -3.9D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565179 2 C s 31 0.455159 2 C s
39 0.078240 2 C s
Vector 6 Occ=2.000000D+00 E=-1.038267D+01
MO Center= 3.8D-01, -2.1D+00, -1.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
291 0.565212 11 C s 292 0.455039 11 C s
300 0.054815 11 C s 296 0.026090 11 C s
Vector 7 Occ=2.000000D+00 E=-1.032160D+01
MO Center= 1.6D-01, 4.6D-01, 3.5D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.565221 5 C s 118 0.454655 5 C s
126 0.047004 5 C s 122 0.029957 5 C s
Vector 8 Occ=2.000000D+00 E=-1.026743D+01
MO Center= 9.2D-01, -6.8D-01, 1.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 0.565055 10 C s 263 0.454590 10 C s
271 0.036798 10 C s 267 0.032254 10 C s
Vector 9 Occ=2.000000D+00 E=-1.024930D+01
MO Center= 2.3D+00, -5.4D-01, 6.9D-02, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 0.564530 9 C s 234 0.454315 9 C s
238 0.033608 9 C s 242 0.031235 9 C s
Vector 10 Occ=2.000000D+00 E=-1.024873D+01
MO Center= 2.1D+00, 1.8D+00, 5.2D-01, r^2= 7.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.558109 7 C s 176 0.449264 7 C s
146 0.085331 6 C s 147 0.068722 6 C s
184 0.041331 7 C s 180 0.031147 7 C s
Vector 11 Occ=2.000000D+00 E=-1.024652D+01
MO Center= 7.8D-01, 1.7D+00, 5.6D-01, r^2= 7.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.558597 6 C s 147 0.449526 6 C s
175 -0.085285 7 C s 176 -0.068604 7 C s
151 0.034008 6 C s 155 0.033784 6 C s
Vector 12 Occ=2.000000D+00 E=-1.024080D+01
MO Center= 2.9D+00, 6.8D-01, 2.7D-01, r^2= 3.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 0.564181 8 C s 205 0.454108 8 C s
213 0.039938 8 C s 209 0.032803 8 C s
Vector 13 Occ=2.000000D+00 E=-1.023920D+01
MO Center= -3.5D+00, 7.6D-01, -1.5D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565089 1 C s 2 0.455002 1 C s
10 0.055512 1 C s 14 0.031763 1 C s
6 0.027931 1 C s 43 -0.027635 2 C s
Vector 14 Occ=2.000000D+00 E=-1.179364D+00
MO Center= -1.3D+00, 6.4D-01, -8.7D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.395382 4 O s 64 0.244879 3 O s
97 0.241426 4 O s 35 0.197202 2 C s
68 0.158502 3 O s 89 -0.132296 4 O s
354 0.104825 13 O s 122 0.087652 5 C s
31 -0.086166 2 C s 88 -0.085691 4 O s
Vector 15 Occ=2.000000D+00 E=-1.157706D+00
MO Center= -1.8D-01, -2.1D+00, -9.7D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
354 0.374200 13 O s 325 0.271636 12 O s
296 0.223845 11 C s 358 0.223652 13 O s
329 0.153679 12 O s 350 -0.125534 13 O s
292 -0.096998 11 C s 64 -0.094812 3 O s
321 -0.092799 12 O s 93 -0.081613 4 O s
Vector 16 Occ=2.000000D+00 E=-1.098478D+00
MO Center= -1.4D+00, 1.1D+00, -5.0D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.402028 3 O s 93 -0.313053 4 O s
68 0.245955 3 O s 97 -0.204370 4 O s
60 -0.137675 3 O s 35 0.112386 2 C s
89 0.104370 4 O s 38 -0.091408 2 C pz
325 0.091493 12 O s 122 -0.090237 5 C s
Vector 17 Occ=2.000000D+00 E=-1.075668D+00
MO Center= 1.6D-01, -2.3D+00, -1.6D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 0.382867 12 O s 354 -0.346680 13 O s
329 0.273645 12 O s 358 -0.212576 13 O s
321 -0.132014 12 O s 350 0.115962 13 O s
297 0.114038 11 C px 293 0.090345 11 C px
320 -0.085635 12 O s 349 0.075043 13 O s
Vector 18 Occ=2.000000D+00 E=-9.134645D-01
MO Center= 1.3D+00, 4.3D-01, 2.8D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.226283 10 C s 122 0.213729 5 C s
238 0.204976 9 C s 180 0.190036 7 C s
151 0.188362 6 C s 209 0.178189 8 C s
263 -0.084403 10 C s 93 -0.082425 4 O s
271 0.081811 10 C s 118 -0.077420 5 C s
Vector 19 Occ=2.000000D+00 E=-8.218762D-01
MO Center= -4.1D-01, 6.7D-01, 1.3D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.227829 1 C s 209 0.202117 8 C s
35 0.195256 2 C s 122 -0.181614 5 C s
180 0.176455 7 C s 94 -0.127624 4 O px
267 -0.110536 10 C s 68 -0.105234 3 O s
98 -0.099267 4 O px 238 0.099324 9 C s
Vector 20 Occ=2.000000D+00 E=-8.093268D-01
MO Center= 9.5D-01, 3.2D-01, 2.4D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 -0.262160 10 C s 151 0.252902 6 C s
238 -0.206311 9 C s 180 0.201199 7 C s
6 -0.103207 1 C s 263 0.096262 10 C s
296 -0.094441 11 C s 147 -0.091811 6 C s
124 0.086524 5 C py 234 0.077573 9 C s
Vector 21 Occ=2.000000D+00 E=-7.746331D-01
MO Center= -5.9D-01, 6.8D-01, 6.9D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.287742 1 C s 209 -0.218389 8 C s
122 0.170583 5 C s 151 0.162934 6 C s
238 -0.148207 9 C s 93 -0.111988 4 O s
2 -0.106597 1 C s 35 0.100472 2 C s
36 -0.098332 2 C px 10 0.083552 1 C s
Vector 22 Occ=2.000000D+00 E=-6.920540D-01
MO Center= -2.6D-01, 7.4D-02, 1.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 0.194329 11 C s 94 -0.163950 4 O px
6 -0.156322 1 C s 209 -0.151252 8 C s
122 -0.132583 5 C s 98 -0.127801 4 O px
180 0.121413 7 C s 35 0.116706 2 C s
267 0.112466 10 C s 90 -0.109401 4 O px
Vector 23 Occ=2.000000D+00 E=-6.776437D-01
MO Center= 8.6D-01, 2.2D-01, 2.5D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 -0.207449 9 C s 180 0.202881 7 C s
296 0.181941 11 C s 151 -0.163274 6 C s
124 -0.109646 5 C py 268 -0.105796 10 C px
354 -0.104440 13 O s 209 0.101777 8 C s
211 0.099073 8 C py 184 0.095720 7 C s
Vector 24 Occ=2.000000D+00 E=-6.518541D-01
MO Center= -1.9D-01, -1.4D+00, 1.5D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
355 0.235545 13 O px 296 0.160858 11 C s
351 0.157743 13 O px 359 0.155649 13 O px
449 -0.143434 21 H s 297 -0.132952 11 C px
356 -0.125288 13 O py 180 -0.122580 7 C s
448 -0.123140 21 H s 325 -0.114372 12 O s
Vector 25 Occ=2.000000D+00 E=-6.207712D-01
MO Center= 5.2D-01, 1.8D-01, 1.8D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.157638 5 C s 269 0.150647 10 C py
238 -0.143436 9 C s 35 0.140648 2 C s
151 -0.130838 6 C s 123 0.129197 5 C px
265 0.102615 10 C py 296 -0.102181 11 C s
439 -0.101834 20 H s 94 -0.101273 4 O px
Vector 26 Occ=2.000000D+00 E=-5.727236D-01
MO Center= 8.4D-01, 3.8D-02, 1.3D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.162205 8 C s 93 -0.121913 4 O s
296 0.119605 11 C s 238 -0.114842 9 C s
152 -0.113940 6 C px 298 0.113224 11 C py
429 0.113252 19 H s 180 -0.110815 7 C s
356 0.108530 13 O py 35 0.107703 2 C s
Vector 27 Occ=2.000000D+00 E=-5.445799D-01
MO Center= -1.1D+00, 1.3D+00, -6.1D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.241928 3 O s 64 0.239626 3 O s
35 -0.218952 2 C s 66 0.153446 3 O py
67 -0.147388 3 O pz 94 -0.131651 4 O px
65 0.125102 3 O px 98 -0.112153 4 O px
62 0.108735 3 O py 70 0.108346 3 O py
Vector 28 Occ=2.000000D+00 E=-5.366932D-01
MO Center= -7.3D-01, 4.9D-01, 7.6D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.155769 4 O py 36 0.143538 2 C px
99 0.143626 4 O py 7 -0.116936 1 C px
131 0.114886 5 C px 35 -0.108499 2 C s
65 0.108983 3 O px 272 0.106648 10 C px
91 0.105990 4 O py 211 0.102928 8 C py
Vector 29 Occ=2.000000D+00 E=-5.301433D-01
MO Center= -7.4D-01, 4.7D-01, 1.1D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.203080 4 O pz 100 0.185309 4 O pz
92 0.136789 4 O pz 304 0.124581 11 C s
14 -0.122646 1 C s 37 0.114313 2 C py
131 -0.107121 5 C px 188 -0.106631 7 C s
36 -0.099594 2 C px 125 0.092515 5 C pz
Vector 30 Occ=2.000000D+00 E=-5.105573D-01
MO Center= 7.0D-01, -5.4D-01, -1.1D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 0.187848 12 O s 327 -0.177905 12 O py
325 0.163292 12 O s 331 -0.129270 12 O py
323 -0.125220 12 O py 296 -0.119205 11 C s
182 0.108322 7 C py 326 0.104821 12 O px
210 0.103665 8 C px 38 0.101835 2 C pz
Vector 31 Occ=2.000000D+00 E=-4.969645D-01
MO Center= 3.7D-01, -2.5D-01, -6.8D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 -0.122818 8 C px 356 0.118987 13 O py
325 0.115750 12 O s 327 -0.114997 12 O py
67 0.114252 3 O pz 329 0.100356 12 O s
326 0.098898 12 O px 36 0.096386 2 C px
182 -0.096849 7 C py 298 0.093782 11 C py
Vector 32 Occ=2.000000D+00 E=-4.912392D-01
MO Center= -7.7D-02, -1.6D+00, -1.4D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
299 0.219911 11 C pz 357 0.194089 13 O pz
328 0.175678 12 O pz 361 0.168807 13 O pz
332 0.150365 12 O pz 295 0.141801 11 C pz
353 0.129153 13 O pz 324 0.116993 12 O pz
303 0.114718 11 C pz 37 -0.075455 2 C py
Vector 33 Occ=2.000000D+00 E=-4.828670D-01
MO Center= 1.4D-01, -3.4D-01, -1.1D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.136468 5 C py 329 0.130445 12 O s
67 -0.123044 3 O pz 328 -0.114223 12 O pz
153 -0.111071 6 C py 211 0.105502 8 C py
298 0.102918 11 C py 326 0.102006 12 O px
71 -0.095410 3 O pz 327 -0.095628 12 O py
Vector 34 Occ=2.000000D+00 E=-4.616944D-01
MO Center= 1.0D+00, 4.8D-01, 2.4D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 -0.159272 9 C px 153 0.150920 6 C py
409 0.151047 17 H s 439 -0.141671 20 H s
122 -0.124401 5 C s 408 0.121334 17 H s
152 -0.120071 6 C px 240 0.115772 9 C py
267 0.113526 10 C s 438 -0.112814 20 H s
Vector 35 Occ=2.000000D+00 E=-4.509958D-01
MO Center= -1.2D+00, 6.2D-01, -9.2D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.150612 3 O py 96 -0.148068 4 O pz
8 0.130177 1 C py 100 -0.127274 4 O pz
68 0.120401 3 O s 36 -0.107014 2 C px
62 0.104896 3 O py 67 -0.103985 3 O pz
389 -0.103886 15 H s 94 0.101824 4 O px
Vector 36 Occ=2.000000D+00 E=-4.347837D-01
MO Center= 2.6D-01, -6.0D-01, 1.6D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
356 0.238540 13 O py 360 0.190127 13 O py
352 0.162962 13 O py 358 -0.156806 13 O s
354 -0.127174 13 O s 181 0.124908 7 C px
152 -0.112216 6 C px 449 0.111526 21 H s
326 -0.107326 12 O px 238 0.102346 9 C s
Vector 37 Occ=2.000000D+00 E=-4.307028D-01
MO Center= -2.6D+00, 5.9D-01, -1.7D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
399 0.227511 16 H s 398 0.155678 16 H s
8 0.154559 1 C py 9 -0.153384 1 C pz
7 -0.140946 1 C px 4 0.106526 1 C py
94 -0.106628 4 O px 5 -0.105944 1 C pz
12 0.099155 1 C py 356 0.099079 13 O py
Vector 38 Occ=2.000000D+00 E=-4.207207D-01
MO Center= -1.3D+00, 5.7D-01, 1.7D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.181232 4 O py 99 0.175727 4 O py
9 -0.164368 1 C pz 379 -0.156347 14 H s
128 -0.147368 5 C py 389 0.141826 15 H s
91 0.122733 4 O py 8 -0.116395 1 C py
5 -0.114002 1 C pz 211 -0.109584 8 C py
Vector 39 Occ=2.000000D+00 E=-4.046962D-01
MO Center= -5.2D-01, 7.7D-01, -1.4D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.157091 3 O pz 71 0.129094 3 O pz
389 0.128915 15 H s 66 0.127853 3 O py
70 0.116376 3 O py 8 -0.113302 1 C py
183 -0.109166 7 C pz 241 -0.107193 9 C pz
63 0.105829 3 O pz 125 -0.102749 5 C pz
Vector 40 Occ=2.000000D+00 E=-3.932924D-01
MO Center= 1.0D+00, 6.2D-01, 1.4D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.151318 7 C py 240 0.135584 9 C py
212 -0.125542 8 C pz 96 0.120534 4 O pz
100 0.111526 4 O pz 66 -0.110855 3 O py
186 0.108714 7 C py 211 -0.104673 8 C py
178 0.101778 7 C py 244 0.095662 9 C py
Vector 41 Occ=2.000000D+00 E=-3.843372D-01
MO Center= 1.4D+00, 3.5D-01, 2.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 0.175860 8 C px 181 -0.149725 7 C px
152 0.144869 6 C px 239 -0.142956 9 C px
429 0.143629 19 H s 268 0.139518 10 C px
206 0.120635 8 C px 356 0.116823 13 O py
94 0.115318 4 O px 428 0.112737 19 H s
Vector 42 Occ=2.000000D+00 E=-3.639757D-01
MO Center= 1.2D-01, -4.3D-01, -1.7D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
357 -0.195360 13 O pz 128 0.186058 5 C py
361 -0.175947 13 O pz 95 -0.158980 4 O py
99 -0.157083 4 O py 328 0.133826 12 O pz
353 -0.130764 13 O pz 332 0.120053 12 O pz
326 0.114574 12 O px 91 -0.107729 4 O py
Vector 43 Occ=2.000000D+00 E=-3.571862D-01
MO Center= -1.2D-02, -1.4D+00, -6.6D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
357 -0.246969 13 O pz 328 0.235136 12 O pz
361 -0.230514 13 O pz 332 0.207047 12 O pz
353 -0.164423 13 O pz 324 0.157204 12 O pz
128 -0.127772 5 C py 99 0.123233 4 O py
95 0.120962 4 O py 96 0.110666 4 O pz
Vector 44 Occ=2.000000D+00 E=-3.314924D-01
MO Center= -1.6D+00, 1.4D+00, -7.2D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.350576 3 O px 69 0.325739 3 O px
61 0.237925 3 O px 43 -0.142060 2 C s
14 0.132555 1 C s 95 -0.128936 4 O py
40 -0.114896 2 C px 99 -0.114434 4 O py
67 0.109022 3 O pz 71 0.104558 3 O pz
Vector 45 Occ=2.000000D+00 E=-3.249414D-01
MO Center= 8.1D-01, -2.4D+00, -3.1D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
326 0.284073 12 O px 330 0.267517 12 O px
327 0.254747 12 O py 331 0.236118 12 O py
322 0.193928 12 O px 323 0.172719 12 O py
302 -0.137460 11 C py 355 0.135935 13 O px
269 0.127598 10 C py 300 -0.115264 11 C s
Vector 46 Occ=2.000000D+00 E=-2.910966D-01
MO Center= 1.4D+00, 3.5D-01, 2.4D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
270 -0.230489 10 C pz 183 0.212040 7 C pz
274 -0.184000 10 C pz 187 0.170128 7 C pz
154 0.163107 6 C pz 241 -0.146628 9 C pz
266 -0.143885 10 C pz 158 0.134307 6 C pz
179 0.133439 7 C pz 245 -0.118785 9 C pz
Vector 47 Occ=2.000000D+00 E=-2.812032D-01
MO Center= 1.3D+00, 5.6D-01, 3.0D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.221697 5 C pz 212 -0.217925 8 C pz
129 0.189511 5 C pz 216 -0.184337 8 C pz
154 0.166791 6 C pz 241 -0.163974 9 C pz
158 0.140588 6 C pz 121 0.138912 5 C pz
208 -0.137265 8 C pz 245 -0.132166 9 C pz
Vector 48 Occ=0.000000D+00 E=-6.481047D-02
MO Center= 1.0D+00, -4.8D-01, 1.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 0.487239 10 C pz 133 -0.373567 5 C pz
131 -0.313089 5 C px 43 -0.285396 2 C s
303 0.274651 11 C pz 187 0.254580 7 C pz
249 -0.253587 9 C pz 274 0.209299 10 C pz
299 0.209036 11 C pz 129 -0.194988 5 C pz
Vector 49 Occ=0.000000D+00 E=-3.066230D-02
MO Center= 2.7D-01, 8.1D-01, 4.3D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -0.637626 2 C s 14 0.600024 1 C s
162 0.416253 6 C pz 188 -0.383311 7 C s
133 -0.339583 5 C pz 131 -0.314669 5 C px
249 0.299965 9 C pz 41 0.281380 2 C py
44 0.273733 2 C px 158 0.257767 6 C pz
Vector 50 Occ=0.000000D+00 E=-1.095198D-02
MO Center= -8.0D-01, 8.7D-01, -9.2D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.622239 1 C s 411 -0.464178 17 H s
44 0.448394 2 C px 381 -0.420943 14 H s
131 0.411032 5 C px 391 0.393376 15 H s
42 0.342142 2 C pz 217 0.342131 8 C s
220 0.314401 8 C pz 41 0.304061 2 C py
Vector 51 Occ=0.000000D+00 E=-1.196119D-03
MO Center= -1.5D+00, 2.6D-01, 2.7D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 2.579766 8 C s 14 1.755072 1 C s
160 -1.649670 6 C px 441 -1.308241 20 H s
131 1.233327 5 C px 411 -1.216755 17 H s
219 1.112767 8 C py 159 -1.055106 6 C s
391 -1.040403 15 H s 247 1.019538 9 C px
Vector 52 Occ=0.000000D+00 E= 1.186726D-02
MO Center= 1.4D+00, 7.3D-01, 1.6D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.305767 1 C s 43 -3.632608 2 C s
217 -2.694030 8 C s 431 2.001103 19 H s
441 1.882398 20 H s 421 1.760379 18 H s
131 -1.608869 5 C px 190 -1.608813 7 C py
304 -1.446036 11 C s 277 -1.434557 10 C py
Vector 53 Occ=0.000000D+00 E= 1.921942D-02
MO Center= 6.4D-01, 5.1D-01, 3.3D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 -2.687089 20 H s 411 2.588953 17 H s
421 2.216657 18 H s 159 -1.968106 6 C s
248 -1.921748 9 C py 188 -1.818034 7 C s
189 -1.715031 7 C px 247 1.523390 9 C px
161 -1.413596 6 C py 304 1.401470 11 C s
Vector 54 Occ=0.000000D+00 E= 3.347594D-02
MO Center= -7.9D-01, 7.4D-01, 1.7D-01, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.093146 1 C s 431 -2.914541 19 H s
411 2.575738 17 H s 218 2.544157 8 C px
401 -2.491045 16 H s 43 -1.858066 2 C s
160 1.842388 6 C px 451 1.761472 21 H s
161 -1.503718 6 C py 304 -1.404039 11 C s
Vector 55 Occ=0.000000D+00 E= 3.567413D-02
MO Center= -4.0D-01, -5.0D-02, 6.9D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.525301 1 C s 43 -5.363817 2 C s
44 2.775238 2 C px 381 -2.053195 14 H s
15 1.979431 1 C px 160 1.886357 6 C px
411 1.848329 17 H s 431 -1.726134 19 H s
441 1.718404 20 H s 451 -1.697300 21 H s
Vector 56 Occ=0.000000D+00 E= 3.787514D-02
MO Center= 6.4D-01, 6.2D-02, 1.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.267610 1 C s 43 -2.990431 2 C s
44 1.982094 2 C px 431 -1.868487 19 H s
218 1.414072 8 C px 381 -1.300816 14 H s
411 1.306714 17 H s 15 1.258091 1 C px
160 1.143901 6 C px 277 -0.718785 10 C py
Vector 57 Occ=0.000000D+00 E= 4.041056D-02
MO Center= 5.2D-02, 2.6D-01, 6.0D-02, r^2= 3.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
421 3.566484 18 H s 441 -3.531692 20 H s
411 -2.777077 17 H s 248 -2.758892 9 C py
190 -2.681021 7 C py 391 2.246388 15 H s
161 1.826762 6 C py 160 -1.460514 6 C px
132 -1.355177 5 C py 401 -1.122076 16 H s
Vector 58 Occ=0.000000D+00 E= 4.742910D-02
MO Center= 5.3D-01, -3.0D-01, -4.9D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.236837 1 C s 43 -8.690072 2 C s
188 -5.623576 7 C s 304 5.037438 11 C s
44 4.391689 2 C px 218 -3.664283 8 C px
431 3.348548 19 H s 247 2.951634 9 C px
219 2.756816 8 C py 246 2.768326 9 C s
Vector 59 Occ=0.000000D+00 E= 5.427075D-02
MO Center= -1.3D+00, 3.4D-01, 2.3D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
401 3.202426 16 H s 421 2.375234 18 H s
14 -2.238766 1 C s 190 -2.230222 7 C py
381 -1.877792 14 H s 43 1.683875 2 C s
278 -1.651915 10 C pz 159 1.397622 6 C s
411 -1.379435 17 H s 391 -1.321931 15 H s
Vector 60 Occ=0.000000D+00 E= 6.144065D-02
MO Center= -2.7D-02, 7.9D-01, 4.5D-02, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 4.732720 8 C s 421 -4.369011 18 H s
431 4.271559 19 H s 190 4.234728 7 C py
159 -3.903102 6 C s 218 -3.680228 8 C px
160 -3.166506 6 C px 43 -3.125748 2 C s
441 -2.777255 20 H s 411 2.621346 17 H s
Vector 61 Occ=0.000000D+00 E= 6.487116D-02
MO Center= -5.9D-01, -4.6D-01, 1.8D-01, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.417634 1 C s 131 3.563684 5 C px
391 -3.357740 15 H s 441 -3.185112 20 H s
160 -2.938493 6 C px 411 -2.869617 17 H s
304 -2.665788 11 C s 248 -2.565885 9 C py
132 -2.401591 5 C py 44 2.328667 2 C px
Vector 62 Occ=0.000000D+00 E= 7.196342D-02
MO Center= -1.2D-02, 2.6D-01, 8.6D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 2.380261 7 C s 217 2.389783 8 C s
133 -2.251664 5 C pz 278 2.232660 10 C pz
14 -2.147645 1 C s 101 -2.104207 4 O s
160 -2.038461 6 C px 451 -1.916828 21 H s
131 -1.821261 5 C px 44 -1.790348 2 C px
Vector 63 Occ=0.000000D+00 E= 8.145263D-02
MO Center= -5.7D-02, -1.1D-02, 1.2D-01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 5.680225 7 C s 43 4.325010 2 C s
441 -3.648137 20 H s 421 -3.615979 18 H s
217 3.338583 8 C s 431 3.306892 19 H s
14 -3.157593 1 C s 248 -2.885655 9 C py
218 -2.392956 8 C px 304 -2.401903 11 C s
Vector 64 Occ=0.000000D+00 E= 8.393360D-02
MO Center= -5.2D-01, 3.0D-01, -1.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
411 3.617169 17 H s 381 -2.550554 14 H s
278 2.253385 10 C pz 401 2.237041 16 H s
160 2.076288 6 C px 161 -2.023266 6 C py
14 -1.972288 1 C s 451 1.956428 21 H s
304 -1.905176 11 C s 421 -1.695495 18 H s
Vector 65 Occ=0.000000D+00 E= 9.686457D-02
MO Center= -5.4D-01, -1.7D-01, 4.1D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 13.280654 11 C s 188 -10.022860 7 C s
159 -9.149674 6 C s 43 9.033421 2 C s
131 8.176091 5 C px 219 6.925520 8 C py
247 5.959417 9 C px 217 5.434508 8 C s
275 -4.380188 10 C s 306 4.213853 11 C py
Vector 66 Occ=0.000000D+00 E= 9.859520D-02
MO Center= -5.8D-01, -1.9D-01, -3.0D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.966357 1 C s 43 -10.338525 2 C s
304 -9.648843 11 C s 159 5.696847 6 C s
188 5.449860 7 C s 44 5.335541 2 C px
217 -4.099485 8 C s 219 -4.043511 8 C py
190 -3.663421 7 C py 306 -3.679536 11 C py
Vector 67 Occ=0.000000D+00 E= 1.044099D-01
MO Center= -1.2D+00, 8.8D-01, 1.9D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 17.251208 11 C s 188 -15.155362 7 C s
14 -7.741834 1 C s 43 6.662047 2 C s
277 6.434524 10 C py 247 6.234907 9 C px
219 5.993557 8 C py 246 5.494439 9 C s
190 5.021480 7 C py 130 4.494384 5 C s
Vector 68 Occ=0.000000D+00 E= 1.081131D-01
MO Center= -8.1D-01, 2.5D-01, 9.5D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.029008 2 C s 14 -8.306205 1 C s
217 -7.556525 8 C s 188 -6.122521 7 C s
304 6.081289 11 C s 44 -5.423786 2 C px
15 -4.021768 1 C px 131 -3.774032 5 C px
277 3.219985 10 C py 381 -3.005186 14 H s
Vector 69 Occ=0.000000D+00 E= 1.133150D-01
MO Center= 6.5D-01, 6.7D-01, 2.6D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 6.768432 11 C s 188 -5.075946 7 C s
277 4.343082 10 C py 305 4.312689 11 C px
411 -4.177723 17 H s 247 3.941229 9 C px
219 3.844671 8 C py 246 3.838440 9 C s
161 3.388036 6 C py 130 3.368464 5 C s
Vector 70 Occ=0.000000D+00 E= 1.192169D-01
MO Center= -2.9D-01, 9.5D-01, 3.2D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 14.138828 7 C s 304 -11.825082 11 C s
217 7.835423 8 C s 160 -6.981474 6 C px
43 6.647066 2 C s 131 4.915979 5 C px
411 -4.630758 17 H s 130 -4.258392 5 C s
247 -4.181150 9 C px 219 -3.765355 8 C py
Vector 71 Occ=0.000000D+00 E= 1.227603D-01
MO Center= 7.4D-01, 1.8D-01, 1.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.740148 1 C s 43 -7.575913 2 C s
217 5.555701 8 C s 159 -2.922728 6 C s
44 2.767336 2 C px 189 -2.743837 7 C px
246 2.733127 9 C s 15 2.701399 1 C px
441 -2.643233 20 H s 219 2.124150 8 C py
Vector 72 Occ=0.000000D+00 E= 1.288993D-01
MO Center= 7.3D-02, 1.6D-01, 3.5D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 19.284076 8 C s 159 -13.808845 6 C s
14 13.013627 1 C s 43 -10.935973 2 C s
160 -9.389804 6 C px 189 -8.361981 7 C px
218 -8.258397 8 C px 431 5.789968 19 H s
190 5.694280 7 C py 275 -5.694989 10 C s
Vector 73 Occ=0.000000D+00 E= 1.331712D-01
MO Center= 2.0D+00, 2.4D-01, 1.7D-01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.652723 1 C s 248 7.698457 9 C py
218 -6.281644 8 C px 43 -5.958029 2 C s
44 5.884781 2 C px 431 5.897477 19 H s
441 5.750575 20 H s 188 -4.938291 7 C s
190 4.601136 7 C py 411 -4.596693 17 H s
Vector 74 Occ=0.000000D+00 E= 1.388651D-01
MO Center= 1.8D+00, 1.4D+00, 4.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 8.253890 7 C py 421 -7.289863 18 H s
411 6.809517 17 H s 159 -6.546974 6 C s
304 5.873317 11 C s 161 -5.561002 6 C py
217 4.899372 8 C s 219 4.166925 8 C py
188 -3.694252 7 C s 218 3.433586 8 C px
Vector 75 Occ=0.000000D+00 E= 1.390048D-01
MO Center= 1.3D+00, 5.9D-01, 1.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.850406 8 C s 190 4.434528 7 C py
44 -4.388411 2 C px 160 -3.868978 6 C px
191 3.099187 7 C pz 159 -3.074978 6 C s
14 -3.031806 1 C s 421 -3.008424 18 H s
220 -2.798646 8 C pz 218 -2.117757 8 C px
Vector 76 Occ=0.000000D+00 E= 1.438897D-01
MO Center= 9.4D-02, 4.0D-01, 3.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -4.994405 8 C s 43 4.597668 2 C s
218 4.614147 8 C px 431 -4.314992 19 H s
189 3.651950 7 C px 441 3.590389 20 H s
248 3.563377 9 C py 451 3.497344 21 H s
17 -3.376995 1 C pz 159 3.042541 6 C s
Vector 77 Occ=0.000000D+00 E= 1.483953D-01
MO Center= -4.7D-01, 5.7D-01, 1.8D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.169102 1 C s 43 -12.584260 2 C s
217 8.062034 8 C s 44 7.895138 2 C px
159 -7.626011 6 C s 189 -5.170001 7 C px
401 -4.752515 16 H s 188 -4.563791 7 C s
441 -4.486114 20 H s 16 4.331860 1 C py
Vector 78 Occ=0.000000D+00 E= 1.498910D-01
MO Center= -7.8D-01, 4.3D-01, -2.8D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.511535 1 C s 217 -13.561522 8 C s
160 9.401501 6 C px 188 -5.932183 7 C s
159 5.718849 6 C s 391 -5.288270 15 H s
189 5.256793 7 C px 43 -5.037005 2 C s
411 4.972523 17 H s 190 -4.898921 7 C py
Vector 79 Occ=0.000000D+00 E= 1.529974D-01
MO Center= 4.3D-01, 3.3D-01, 3.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 6.490432 5 C px 441 -6.256658 20 H s
248 -6.200411 9 C py 44 5.764320 2 C px
190 -4.880540 7 C py 421 4.517302 18 H s
247 4.265031 9 C px 451 3.889522 21 H s
304 -3.638589 11 C s 160 -3.618183 6 C px
Vector 80 Occ=0.000000D+00 E= 1.561825D-01
MO Center= -6.2D-02, 3.9D-01, 2.4D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -15.966151 2 C s 14 14.830368 1 C s
217 -11.155098 8 C s 188 -9.815735 7 C s
160 8.934631 6 C px 44 7.808863 2 C px
451 -7.510587 21 H s 304 6.088638 11 C s
130 5.914075 5 C s 15 5.693487 1 C px
Vector 81 Occ=0.000000D+00 E= 1.620258D-01
MO Center= 1.0D+00, -1.3D-01, -1.0D-02, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 14.730164 8 C s 159 -10.517196 6 C s
218 -9.642743 8 C px 219 9.422325 8 C py
160 -8.608768 6 C px 304 8.491265 11 C s
246 6.835137 9 C s 189 -6.626777 7 C px
248 -6.541964 9 C py 431 6.547171 19 H s
Vector 82 Occ=0.000000D+00 E= 1.667140D-01
MO Center= -1.3D+00, 4.1D-01, -1.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 25.202774 1 C s 43 -24.320965 2 C s
217 -14.253207 8 C s 188 -11.534365 7 C s
160 10.392961 6 C px 130 8.632291 5 C s
131 -8.658730 5 C px 159 6.905252 6 C s
132 6.660759 5 C py 44 6.287572 2 C px
Vector 83 Occ=0.000000D+00 E= 1.799793D-01
MO Center= -7.0D-01, 5.3D-01, -4.0D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.325889 1 C s 217 18.275093 8 C s
43 -14.187577 2 C s 159 -13.356155 6 C s
189 -9.691473 7 C px 44 9.076863 2 C px
219 8.066003 8 C py 160 -6.868495 6 C px
188 -6.086065 7 C s 246 5.328740 9 C s
Vector 84 Occ=0.000000D+00 E= 1.825152D-01
MO Center= -6.3D-01, 1.1D+00, 1.2D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 16.634475 8 C s 159 -13.025076 6 C s
190 10.676879 7 C py 160 -8.480951 6 C px
161 -8.190956 6 C py 218 -8.101985 8 C px
421 -7.034805 18 H s 188 6.915798 7 C s
431 6.467691 19 H s 130 -6.323248 5 C s
Vector 85 Occ=0.000000D+00 E= 1.886672D-01
MO Center= 4.5D-01, 1.8D-02, 2.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.359904 1 C s 304 -11.845864 11 C s
217 -11.420011 8 C s 43 -10.990495 2 C s
159 10.170666 6 C s 189 6.758947 7 C px
275 6.627157 10 C s 132 -5.887886 5 C py
190 -5.852217 7 C py 161 5.614486 6 C py
Vector 86 Occ=0.000000D+00 E= 1.905752D-01
MO Center= 3.7D-01, 7.6D-01, -2.5D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.214996 1 C s 43 -13.475703 2 C s
44 7.000959 2 C px 218 -5.341738 8 C px
277 -4.290637 10 C py 190 4.011454 7 C py
431 4.030908 19 H s 304 -3.735731 11 C s
161 -3.611052 6 C py 131 -3.589061 5 C px
Vector 87 Occ=0.000000D+00 E= 1.927222D-01
MO Center= -6.9D-01, 3.2D-01, 4.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 21.167386 1 C s 44 12.728379 2 C px
43 -10.866050 2 C s 131 7.569995 5 C px
188 -6.851729 7 C s 15 5.922141 1 C px
411 -4.890126 17 H s 101 4.292718 4 O s
218 3.929517 8 C px 391 -3.829719 15 H s
Vector 88 Occ=0.000000D+00 E= 1.968808D-01
MO Center= 1.2D+00, 8.7D-01, 2.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 23.037336 1 C s 44 14.360624 2 C px
217 -13.663556 8 C s 43 -11.803340 2 C s
189 10.598981 7 C px 131 7.866295 5 C px
159 7.338012 6 C s 219 -5.710724 8 C py
15 4.821609 1 C px 304 -4.670928 11 C s
Vector 89 Occ=0.000000D+00 E= 2.015443D-01
MO Center= 2.8D-01, 2.1D-01, 1.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 26.394668 8 C s 43 -13.721321 2 C s
159 -13.612060 6 C s 189 -12.987459 7 C px
188 11.011208 7 C s 304 -10.822194 11 C s
131 -9.074379 5 C px 160 -8.598438 6 C px
133 -8.482814 5 C pz 247 -8.197077 9 C px
Vector 90 Occ=0.000000D+00 E= 2.046441D-01
MO Center= 3.5D-01, 3.4D-01, 4.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 13.558608 7 C s 159 11.048814 6 C s
219 -10.059634 8 C py 304 -10.015742 11 C s
217 -9.554689 8 C s 189 8.255647 7 C px
277 -8.124942 10 C py 246 -7.947668 9 C s
133 -7.843426 5 C pz 278 7.620133 10 C pz
Vector 91 Occ=0.000000D+00 E= 2.136582D-01
MO Center= -9.3D-02, 5.9D-01, 4.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 26.717644 2 C s 14 -21.376325 1 C s
188 20.126298 7 C s 130 -13.008207 5 C s
304 -12.817310 11 C s 217 12.010055 8 C s
246 -8.974397 9 C s 161 -8.512998 6 C py
131 7.999172 5 C px 247 -7.542291 9 C px
Vector 92 Occ=0.000000D+00 E= 2.153533D-01
MO Center= -6.3D-01, 3.5D-01, 8.1D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 44.062322 1 C s 43 -30.164148 2 C s
44 21.277808 2 C px 304 -18.497741 11 C s
15 11.494588 1 C px 131 10.784541 5 C px
188 9.759977 7 C s 132 -8.825246 5 C py
277 -8.614351 10 C py 276 -8.187438 10 C px
Vector 93 Occ=0.000000D+00 E= 2.206312D-01
MO Center= -8.0D-01, -5.4D-02, 2.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 25.277267 8 C s 159 -17.781610 6 C s
43 -12.247595 2 C s 189 -12.224364 7 C px
14 12.034528 1 C s 160 -8.860194 6 C px
130 -7.985011 5 C s 161 -7.466245 6 C py
275 -7.388542 10 C s 190 6.167110 7 C py
Vector 94 Occ=0.000000D+00 E= 2.318458D-01
MO Center= -8.8D-01, 1.1D+00, -1.9D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 33.997839 8 C s 160 -23.414744 6 C px
188 22.697799 7 C s 43 -20.746748 2 C s
304 -14.524119 11 C s 159 -13.000529 6 C s
276 -10.707734 10 C px 189 -10.608839 7 C px
130 -10.316667 5 C s 14 8.672558 1 C s
Vector 95 Occ=0.000000D+00 E= 2.378077D-01
MO Center= 4.4D-01, -7.1D-01, 1.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 8.778287 11 C s 217 -7.680096 8 C s
188 -6.598770 7 C s 189 6.509371 7 C px
131 6.450887 5 C px 247 6.205130 9 C px
277 5.317403 10 C py 43 4.974834 2 C s
161 4.909758 6 C py 133 4.193205 5 C pz
Vector 96 Occ=0.000000D+00 E= 2.469631D-01
MO Center= -7.6D-02, -2.3D-01, 2.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 38.193311 8 C s 159 -25.097494 6 C s
160 -19.569901 6 C px 189 -16.939309 7 C px
130 -13.243719 5 C s 131 12.047210 5 C px
190 11.427869 7 C py 161 -10.778103 6 C py
275 -10.793174 10 C s 188 8.694310 7 C s
Vector 97 Occ=0.000000D+00 E= 2.479137D-01
MO Center= 6.8D-01, -2.6D-01, -7.6D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -34.923429 8 C s 159 33.843619 6 C s
304 -30.518872 11 C s 188 27.169580 7 C s
219 -22.313935 8 C py 189 18.859134 7 C px
14 -18.190405 1 C s 190 -15.279955 7 C py
246 -15.325173 9 C s 43 14.643076 2 C s
Vector 98 Occ=0.000000D+00 E= 2.552675D-01
MO Center= 6.3D-01, -1.7D-01, 1.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 -44.355697 11 C s 188 42.604868 7 C s
159 31.901627 6 C s 219 -26.730570 8 C py
217 -20.635975 8 C s 189 17.485417 7 C px
246 -17.316677 9 C s 277 -17.383835 10 C py
247 -16.897241 9 C px 190 -14.617392 7 C py
Vector 99 Occ=0.000000D+00 E= 2.619193D-01
MO Center= 1.4D+00, 4.6D-01, 9.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 48.514121 8 C s 188 42.788665 7 C s
304 -36.501136 11 C s 160 -23.564079 6 C px
130 -18.233403 5 C s 14 18.053888 1 C s
189 -16.584077 7 C px 248 -16.082277 9 C py
159 -15.183826 6 C s 132 -14.786826 5 C py
Vector 100 Occ=0.000000D+00 E= 2.644664D-01
MO Center= -4.0D-01, -4.0D-01, -2.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 -23.629693 11 C s 188 22.148100 7 C s
159 17.138070 6 C s 219 -13.640037 8 C py
190 -10.400093 7 C py 217 -9.887699 8 C s
246 -8.959525 9 C s 189 8.772733 7 C px
277 -8.503345 10 C py 275 7.587131 10 C s
Vector 101 Occ=0.000000D+00 E= 2.737519D-01
MO Center= -5.1D-01, -1.2D+00, -3.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 22.634829 8 C s 188 20.262528 7 C s
43 15.258568 2 C s 160 -13.392437 6 C px
130 -12.907586 5 C s 131 12.612326 5 C px
304 -11.896747 11 C s 159 -10.459846 6 C s
14 -10.269459 1 C s 189 -9.434956 7 C px
Vector 102 Occ=0.000000D+00 E= 2.797431D-01
MO Center= -1.9D-01, -8.8D-01, -1.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 18.634583 8 C s 188 16.786555 7 C s
304 -11.094382 11 C s 160 -9.894457 6 C px
130 -7.634720 5 C s 159 -7.272337 6 C s
248 -7.136504 9 C py 276 -5.992691 10 C px
189 -5.786342 7 C px 277 -5.796088 10 C py
Vector 103 Occ=0.000000D+00 E= 2.832522D-01
MO Center= 4.7D-01, -8.1D-01, -2.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 31.780408 8 C s 160 -22.487364 6 C px
188 20.827008 7 C s 304 -16.366409 11 C s
159 -14.919412 6 C s 131 14.823780 5 C px
130 -14.740028 5 C s 189 -10.413608 7 C px
276 -10.054285 10 C px 132 -8.409820 5 C py
Vector 104 Occ=0.000000D+00 E= 2.887471D-01
MO Center= 2.3D-01, 3.7D-02, 4.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 -15.763752 11 C s 188 14.889366 7 C s
190 -9.769214 7 C py 130 -6.958700 5 C s
160 -6.811057 6 C px 246 -6.755684 9 C s
43 6.684100 2 C s 421 6.211642 18 H s
276 -5.856333 10 C px 277 -5.884019 10 C py
Vector 105 Occ=0.000000D+00 E= 2.914347D-01
MO Center= -1.4D-01, -4.0D-01, -9.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.626893 2 C s 131 15.223548 5 C px
160 -13.751508 6 C px 217 11.814599 8 C s
188 10.629539 7 C s 130 -10.549351 5 C s
159 -7.303262 6 C s 14 -6.935088 1 C s
190 6.052238 7 C py 304 -5.000979 11 C s
Vector 106 Occ=0.000000D+00 E= 2.950379D-01
MO Center= -4.5D-01, -8.0D-01, 9.9D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.622080 2 C s 159 7.127085 6 C s
305 -6.440718 11 C px 190 -6.302099 7 C py
14 -6.262943 1 C s 217 -6.213208 8 C s
44 -5.533797 2 C px 451 -5.140016 21 H s
131 -4.259069 5 C px 247 -4.120005 9 C px
Vector 107 Occ=0.000000D+00 E= 3.009600D-01
MO Center= 2.4D-01, -6.3D-02, -1.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 19.051714 8 C s 159 -14.855775 6 C s
189 -12.008805 7 C px 248 -10.470835 9 C py
247 9.425876 9 C px 219 9.223945 8 C py
441 -8.764500 20 H s 43 8.066080 2 C s
275 -7.791917 10 C s 132 -7.590093 5 C py
Vector 108 Occ=0.000000D+00 E= 3.100057D-01
MO Center= 2.7D-02, -1.2D-02, 5.7D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 41.251532 8 C s 159 -29.736355 6 C s
189 -18.867325 7 C px 160 -15.693124 6 C px
190 15.561000 7 C py 43 -12.849218 2 C s
161 -12.465527 6 C py 275 -12.283122 10 C s
219 11.430276 8 C py 14 10.130091 1 C s
Vector 109 Occ=0.000000D+00 E= 3.138493D-01
MO Center= 2.0D-01, -1.5D-01, 1.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 6.199744 2 C px 277 -6.074453 10 C py
43 -4.444125 2 C s 362 -4.403232 13 O s
14 4.372889 1 C s 217 4.150159 8 C s
248 4.107114 9 C py 450 3.608741 21 H s
218 3.291425 8 C px 431 -3.198587 19 H s
Vector 110 Occ=0.000000D+00 E= 3.147338D-01
MO Center= -1.3D+00, 5.1D-01, -4.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.048372 1 C s 218 -7.460145 8 C px
131 6.643070 5 C px 217 6.171088 8 C s
159 -5.601345 6 C s 160 -5.508295 6 C px
276 -5.286345 10 C px 101 -4.741442 4 O s
72 4.684147 3 O s 130 -4.256198 5 C s
Vector 111 Occ=0.000000D+00 E= 3.267728D-01
MO Center= 8.7D-01, -6.5D-01, 4.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 53.120900 8 C s 159 -29.012683 6 C s
160 -28.753982 6 C px 188 21.971089 7 C s
189 -21.868087 7 C px 130 -16.943660 5 C s
218 -14.031749 8 C px 275 -12.799664 10 C s
276 -11.546013 10 C px 248 -11.394492 9 C py
Vector 112 Occ=0.000000D+00 E= 3.290404D-01
MO Center= -1.3D+00, 6.5D-01, -2.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 35.042726 1 C s 43 -29.490159 2 C s
304 -10.542386 11 C s 44 8.328936 2 C px
15 5.916270 1 C px 10 5.750971 1 C s
131 -5.447624 5 C px 101 4.837091 4 O s
39 -4.662602 2 C s 247 -4.626859 9 C px
Vector 113 Occ=0.000000D+00 E= 3.377574D-01
MO Center= -1.1D+00, 9.8D-02, -6.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 47.024086 1 C s 43 -34.748077 2 C s
44 19.534673 2 C px 217 -19.554991 8 C s
188 -15.751221 7 C s 160 11.892920 6 C px
159 9.803373 6 C s 15 9.705503 1 C px
189 8.526425 7 C px 132 8.277970 5 C py
Vector 114 Occ=0.000000D+00 E= 3.425095D-01
MO Center= -2.8D-01, 2.0D-01, -3.4D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 10.906022 11 C s 190 8.235947 7 C py
217 -8.156687 8 C s 248 8.103377 9 C py
14 7.994980 1 C s 132 7.990536 5 C py
161 -7.956548 6 C py 188 -7.857873 7 C s
411 7.537168 17 H s 160 6.862719 6 C px
Vector 115 Occ=0.000000D+00 E= 3.476669D-01
MO Center= 9.6D-01, 4.2D-02, 2.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 9.449968 8 C px 160 8.523040 6 C px
43 8.006074 2 C s 161 -7.936496 6 C py
411 7.707148 17 H s 213 6.587293 8 C s
217 -6.404677 8 C s 362 6.069644 13 O s
431 -5.132385 19 H s 450 -4.069438 21 H s
Vector 116 Occ=0.000000D+00 E= 3.539082D-01
MO Center= 1.7D-01, -3.7D-01, 2.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
362 8.231723 13 O s 190 7.512603 7 C py
218 -7.268696 8 C px 159 -6.991122 6 C s
43 5.667484 2 C s 305 5.177082 11 C px
160 -5.050337 6 C px 421 -4.758162 18 H s
275 -4.635681 10 C s 431 4.502823 19 H s
Vector 117 Occ=0.000000D+00 E= 3.589825D-01
MO Center= 9.6D-01, 3.2D-01, 3.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.416587 1 C s 188 -16.420293 7 C s
43 -15.831905 2 C s 304 13.933767 11 C s
218 -10.665525 8 C px 190 8.659541 7 C py
44 8.303665 2 C px 247 8.011148 9 C px
248 7.919766 9 C py 217 -6.754157 8 C s
Vector 118 Occ=0.000000D+00 E= 3.631375D-01
MO Center= -1.9D-01, 2.8D-01, 7.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 11.219603 7 C py 131 -9.506546 5 C px
43 -9.349259 2 C s 276 9.169833 10 C px
101 -8.974771 4 O s 188 -8.627101 7 C s
14 8.310086 1 C s 362 7.143157 13 O s
304 6.751068 11 C s 248 6.319729 9 C py
Vector 119 Occ=0.000000D+00 E= 3.717979D-01
MO Center= 2.9D-01, 1.5D-02, -3.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 19.449348 8 C s 159 -14.506684 6 C s
247 11.877978 9 C px 160 -11.464488 6 C px
218 -10.476171 8 C px 219 10.238189 8 C py
14 9.157635 1 C s 304 9.055169 11 C s
362 -9.006874 13 O s 43 -7.713578 2 C s
Vector 120 Occ=0.000000D+00 E= 3.788004D-01
MO Center= -1.4D-02, 8.6D-01, -3.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.214145 1 C s 44 13.576514 2 C px
304 -10.446923 11 C s 217 -9.614281 8 C s
160 6.794691 6 C px 362 6.490293 13 O s
246 -6.180423 9 C s 43 -5.484449 2 C s
190 -5.426736 7 C py 277 -5.069297 10 C py
Vector 121 Occ=0.000000D+00 E= 3.891067D-01
MO Center= 7.9D-01, 4.8D-02, -3.6D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -7.249272 10 C s 218 7.062522 8 C px
131 6.180236 5 C px 304 -4.795062 11 C s
333 -4.753931 12 O s 184 4.663852 7 C s
247 -4.656983 9 C px 159 3.851729 6 C s
155 3.711499 6 C s 431 -3.639286 19 H s
Vector 122 Occ=0.000000D+00 E= 4.053279D-01
MO Center= -1.1D+00, -5.7D-02, 2.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 28.568920 2 C s 14 -21.420525 1 C s
217 -13.767754 8 C s 160 12.504093 6 C px
304 11.760635 11 C s 188 -10.111680 7 C s
276 8.758064 10 C px 362 -8.458336 13 O s
44 -7.335691 2 C px 102 7.276233 4 O px
Vector 123 Occ=0.000000D+00 E= 4.172526D-01
MO Center= -3.2D-01, -8.0D-01, 2.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
276 6.413239 10 C px 333 5.841423 12 O s
218 5.699676 8 C px 305 -5.631713 11 C px
44 5.523539 2 C px 441 5.182858 20 H s
247 -4.883297 9 C px 450 -4.812353 21 H s
103 -4.453920 4 O py 132 4.462218 5 C py
Vector 124 Occ=0.000000D+00 E= 4.257835D-01
MO Center= 3.7D-03, 2.5D-01, 3.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 25.512189 8 C s 159 -17.198867 6 C s
160 -15.592970 6 C px 190 11.358455 7 C py
131 10.075415 5 C px 130 -8.251960 5 C s
189 -8.225163 7 C px 161 -7.950170 6 C py
275 -7.776220 10 C s 101 7.501523 4 O s
Vector 125 Occ=0.000000D+00 E= 4.355238D-01
MO Center= 9.0D-01, -7.0D-02, 8.6D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.102449 2 C s 277 10.499521 10 C py
304 9.194750 11 C s 188 -9.088783 7 C s
14 -8.828864 1 C s 130 5.293931 5 C s
126 -5.112283 5 C s 247 4.777561 9 C px
333 4.446199 12 O s 246 4.409602 9 C s
Vector 126 Occ=0.000000D+00 E= 4.464489D-01
MO Center= -1.2D+00, 6.3D-01, -1.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 14.433546 8 C s 160 -9.028794 6 C px
159 -8.660073 6 C s 14 6.205394 1 C s
189 -6.220612 7 C px 190 5.932029 7 C py
131 5.748981 5 C px 10 5.573579 1 C s
130 -5.474928 5 C s 43 -4.983017 2 C s
Vector 127 Occ=0.000000D+00 E= 4.576733D-01
MO Center= -7.6D-01, 5.5D-01, 5.0D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 15.033378 11 C s 188 -13.536997 7 C s
217 -8.769876 8 C s 160 6.894596 6 C px
248 6.517846 9 C py 43 6.456982 2 C s
242 6.453682 9 C s 130 6.202125 5 C s
132 5.727869 5 C py 131 -5.105378 5 C px
Vector 128 Occ=0.000000D+00 E= 4.589348D-01
MO Center= -6.3D-01, 1.0D+00, 8.4D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 8.170037 11 C s 72 5.384654 3 O s
188 -4.957045 7 C s 131 4.827904 5 C px
247 4.791789 9 C px 14 -4.450666 1 C s
39 -4.337089 2 C s 219 3.954253 8 C py
271 3.424753 10 C s 190 3.377930 7 C py
Vector 129 Occ=0.000000D+00 E= 4.785958D-01
MO Center= 4.6D-01, 7.0D-02, 1.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.883225 2 C s 304 7.069546 11 C s
188 -6.314804 7 C s 155 5.980288 6 C s
160 5.785986 6 C px 333 -5.144515 12 O s
14 -4.140601 1 C s 217 -4.148254 8 C s
72 -4.127500 3 O s 305 4.039077 11 C px
Vector 130 Occ=0.000000D+00 E= 4.823002D-01
MO Center= 2.3D-01, 6.9D-01, -1.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.122835 1 C s 43 -11.539397 2 C s
72 5.275434 3 O s 101 5.232799 4 O s
304 -4.932108 11 C s 277 -4.657165 10 C py
44 4.135163 2 C px 131 3.496271 5 C px
278 -3.479416 10 C pz 133 3.342581 5 C pz
Vector 131 Occ=0.000000D+00 E= 4.903060D-01
MO Center= 1.8D-01, -2.8D-01, 2.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -25.676499 2 C s 14 23.924732 1 C s
304 -17.064994 11 C s 188 15.870443 7 C s
217 13.487135 8 C s 300 -13.325543 11 C s
126 11.494910 5 C s 44 8.429662 2 C px
160 -8.101586 6 C px 15 5.496081 1 C px
Vector 132 Occ=0.000000D+00 E= 4.997512D-01
MO Center= 8.3D-01, 9.7D-02, 2.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 14.726608 8 C s 304 12.190783 11 C s
159 -11.811264 6 C s 160 -8.362010 6 C px
188 -8.257900 7 C s 190 7.766044 7 C py
189 -7.493231 7 C px 219 7.266116 8 C py
14 6.733562 1 C s 246 6.739090 9 C s
Vector 133 Occ=0.000000D+00 E= 5.093410D-01
MO Center= 6.3D-01, 7.7D-01, 3.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 18.502945 8 C s 43 -16.488670 2 C s
159 -15.738551 6 C s 14 14.647994 1 C s
300 7.669794 11 C s 189 -7.540141 7 C px
219 6.961383 8 C py 190 6.375349 7 C py
160 -5.888783 6 C px 161 -5.622356 6 C py
Vector 134 Occ=0.000000D+00 E= 5.162779D-01
MO Center= -7.4D-01, 5.1D-01, 1.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -19.007469 2 C s 14 18.113520 1 C s
217 18.105832 8 C s 159 -11.466179 6 C s
161 -8.141543 6 C py 160 -7.913150 6 C px
190 7.557291 7 C py 126 -7.284113 5 C s
189 -5.961579 7 C px 44 5.785710 2 C px
Vector 135 Occ=0.000000D+00 E= 5.262599D-01
MO Center= -3.6D-01, 4.7D-01, 2.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 22.673076 7 C s 217 16.839685 8 C s
304 -15.378867 11 C s 160 -12.443664 6 C px
130 -10.725766 5 C s 131 9.680684 5 C px
14 -8.351156 1 C s 276 -7.841320 10 C px
246 -7.689982 9 C s 43 7.324203 2 C s
Vector 136 Occ=0.000000D+00 E= 5.372070D-01
MO Center= 1.7D+00, 4.3D-01, 2.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -11.345434 9 C s 213 11.139834 8 C s
184 -8.869018 7 C s 155 7.006870 6 C s
304 -5.911724 11 C s 188 5.641768 7 C s
272 5.628317 10 C px 243 5.198013 9 C px
101 -4.976929 4 O s 214 -4.824833 8 C px
Vector 137 Occ=0.000000D+00 E= 5.418834D-01
MO Center= 4.3D-01, 2.6D-01, 6.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 15.308928 11 C s 188 -12.189128 7 C s
39 7.681153 2 C s 14 -6.834343 1 C s
219 6.685528 8 C py 247 6.344876 9 C px
159 -5.826909 6 C s 43 5.189528 2 C s
246 4.450086 9 C s 10 -4.212676 1 C s
Vector 138 Occ=0.000000D+00 E= 5.535020D-01
MO Center= 3.8D-01, 2.3D-01, 5.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.573070 6 C s 217 -11.231192 8 C s
304 -10.342661 11 C s 188 8.094284 7 C s
219 -7.141622 8 C py 189 6.901958 7 C px
275 5.856079 10 C s 190 -5.320413 7 C py
14 -5.035168 1 C s 247 -5.035564 9 C px
Vector 139 Occ=0.000000D+00 E= 5.595260D-01
MO Center= -4.1D-02, 5.2D-01, -1.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.111929 1 C s 304 7.171599 11 C s
188 -6.888930 7 C s 39 -5.918173 2 C s
126 -5.807205 5 C s 184 -5.098112 7 C s
155 4.755919 6 C s 14 -4.388687 1 C s
159 -4.116957 6 C s 219 4.058003 8 C py
Vector 140 Occ=0.000000D+00 E= 5.662404D-01
MO Center= 5.2D-01, 4.6D-01, 3.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.657301 1 C s 217 8.992412 8 C s
39 -7.002589 2 C s 155 6.429332 6 C s
159 -5.823077 6 C s 184 -5.825729 7 C s
304 -5.527830 11 C s 44 5.401856 2 C px
188 4.728501 7 C s 132 -4.566981 5 C py
Vector 141 Occ=0.000000D+00 E= 5.707556D-01
MO Center= -2.2D+00, 6.9D-01, 2.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 13.692314 8 C s 39 -9.301229 2 C s
159 -8.525851 6 C s 189 -5.860279 7 C px
160 -5.565660 6 C px 131 5.140800 5 C px
300 4.775954 11 C s 248 -4.500101 9 C py
190 4.154783 7 C py 72 4.056586 3 O s
Vector 142 Occ=0.000000D+00 E= 5.713172D-01
MO Center= -2.4D+00, 7.1D-01, -3.3D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 -10.162110 11 C s 159 10.077998 6 C s
10 9.658657 1 C s 217 -9.535127 8 C s
188 6.878447 7 C s 219 -6.099628 8 C py
189 5.830534 7 C px 275 5.131667 10 C s
190 -4.447270 7 C py 247 -3.901457 9 C px
Vector 143 Occ=0.000000D+00 E= 5.874830D-01
MO Center= -6.7D-01, 2.9D-01, 1.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 23.426562 8 C s 39 13.836716 2 C s
159 -11.885268 6 C s 160 -10.956989 6 C px
188 10.930857 7 C s 189 -9.383208 7 C px
161 -8.033440 6 C py 248 -7.295008 9 C py
14 -7.038980 1 C s 190 6.535217 7 C py
Vector 144 Occ=0.000000D+00 E= 5.947799D-01
MO Center= -2.0D+00, 6.1D-01, -2.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.582672 1 C s 188 5.808151 7 C s
304 -5.516529 11 C s 126 5.403267 5 C s
44 5.082609 2 C px 277 -5.043744 10 C py
130 -4.055603 5 C s 12 3.890850 1 C py
450 -3.406081 21 H s 184 -3.286210 7 C s
Vector 145 Occ=0.000000D+00 E= 6.046210D-01
MO Center= 7.9D-01, 7.6D-01, 2.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.127265 2 C s 304 -11.637071 11 C s
188 11.413687 7 C s 14 -10.032401 1 C s
155 8.478575 6 C s 159 7.238222 6 C s
184 -7.027952 7 C s 271 -6.696436 10 C s
300 6.727019 11 C s 213 6.140194 8 C s
Vector 146 Occ=0.000000D+00 E= 6.101319D-01
MO Center= 1.2D+00, 3.7D-01, 1.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.728168 8 C s 300 5.887503 11 C s
44 5.469665 2 C px 159 -5.447812 6 C s
126 -5.345736 5 C s 131 4.941387 5 C px
14 4.696017 1 C s 219 3.790983 8 C py
189 -3.626422 7 C px 190 3.077620 7 C py
Vector 147 Occ=0.000000D+00 E= 6.171163D-01
MO Center= -3.8D-01, 2.6D-01, 2.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 8.366907 11 C s 184 7.748362 7 C s
155 -6.417848 6 C s 14 -5.208431 1 C s
126 5.065256 5 C s 218 4.322432 8 C px
242 -4.316036 9 C s 39 -4.270358 2 C s
217 -3.261850 8 C s 159 3.161502 6 C s
Vector 148 Occ=0.000000D+00 E= 6.285219D-01
MO Center= 1.2D+00, 5.0D-01, 2.2D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 9.244562 8 C s 159 -7.271767 6 C s
213 -6.364531 8 C s 184 5.486584 7 C s
304 5.184536 11 C s 39 -4.548258 2 C s
189 -4.562797 7 C px 219 4.315810 8 C py
43 -4.175697 2 C s 126 -4.187829 5 C s
Vector 149 Occ=0.000000D+00 E= 6.338176D-01
MO Center= 4.9D-01, -5.7D-02, 1.4D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -6.890774 8 C s 39 6.648576 2 C s
126 -6.667315 5 C s 155 6.271194 6 C s
242 6.284731 9 C s 217 5.460966 8 C s
10 -4.859326 1 C s 450 -4.848544 21 H s
160 -4.685984 6 C px 271 -4.552851 10 C s
Vector 150 Occ=0.000000D+00 E= 6.414993D-01
MO Center= 3.2D-01, -2.9D-02, -1.9D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.593049 1 C s 43 -16.610174 2 C s
217 12.421729 8 C s 213 -9.170186 8 C s
39 -7.326881 2 C s 184 7.150894 7 C s
10 6.741791 1 C s 304 -6.550672 11 C s
159 -6.217564 6 C s 160 -5.980662 6 C px
Vector 151 Occ=0.000000D+00 E= 6.439778D-01
MO Center= -4.0D-01, 3.1D-01, 1.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 9.827872 11 C s 188 -8.812495 7 C s
300 8.359535 11 C s 184 6.511256 7 C s
155 -5.652328 6 C s 362 -5.396488 13 O s
10 4.976405 1 C s 213 -4.520880 8 C s
450 4.292453 21 H s 219 4.201631 8 C py
Vector 152 Occ=0.000000D+00 E= 6.531538D-01
MO Center= 1.1D+00, 1.2D+00, 4.9D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.947164 1 C s 131 6.615675 5 C px
190 6.078738 7 C py 10 5.527687 1 C s
44 5.313583 2 C px 159 -4.997511 6 C s
300 -5.017684 11 C s 101 4.731143 4 O s
155 -4.530913 6 C s 218 -4.118723 8 C px
Vector 153 Occ=0.000000D+00 E= 6.557912D-01
MO Center= 6.9D-01, 2.9D-01, 2.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 17.285497 6 C s 217 -16.621551 8 C s
304 -14.701900 11 C s 190 -13.695319 7 C py
160 11.923972 6 C px 131 -9.644822 5 C px
14 8.980879 1 C s 43 -8.428718 2 C s
247 -8.128049 9 C px 218 8.058373 8 C px
Vector 154 Occ=0.000000D+00 E= 6.635443D-01
MO Center= -1.2D+00, 2.6D-01, -4.2D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 28.616072 1 C s 43 -19.091441 2 C s
10 10.391149 1 C s 217 10.358761 8 C s
44 8.565209 2 C px 159 -7.611656 6 C s
219 5.776947 8 C py 160 -5.480771 6 C px
15 5.418986 1 C px 218 -5.411460 8 C px
Vector 155 Occ=0.000000D+00 E= 6.715637D-01
MO Center= 8.7D-01, -3.7D-01, -1.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.929522 2 C s 14 -9.597121 1 C s
126 -9.429299 5 C s 131 6.532859 5 C px
248 -6.500142 9 C py 217 6.343540 8 C s
300 -6.042306 11 C s 189 -5.063639 7 C px
160 -4.098890 6 C px 132 -3.935498 5 C py
Vector 156 Occ=0.000000D+00 E= 6.763713D-01
MO Center= -8.1D-02, 3.4D-01, -1.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.504637 1 C s 43 -13.684990 2 C s
39 -11.423625 2 C s 44 9.057853 2 C px
300 -8.751631 11 C s 188 -6.059288 7 C s
217 5.383754 8 C s 219 4.741053 8 C py
159 -4.610023 6 C s 189 -4.586316 7 C px
Vector 157 Occ=0.000000D+00 E= 6.805436D-01
MO Center= 1.2D+00, 7.3D-01, 1.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 9.455790 8 C px 217 -8.610804 8 C s
159 8.173126 6 C s 247 -8.211596 9 C px
219 -8.128324 8 C py 304 -6.969145 11 C s
277 -6.895023 10 C py 213 6.846484 8 C s
161 -6.808200 6 C py 160 6.685544 6 C px
Vector 158 Occ=0.000000D+00 E= 6.827642D-01
MO Center= 1.0D+00, 9.3D-01, 2.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 18.985041 8 C s 189 -11.627785 7 C px
159 -11.292554 6 C s 242 8.869298 9 C s
188 7.067857 7 C s 213 -6.835247 8 C s
130 -6.361922 5 C s 161 -6.334849 6 C py
248 -6.362268 9 C py 39 5.968204 2 C s
Vector 159 Occ=0.000000D+00 E= 6.933005D-01
MO Center= 1.3D+00, -2.0D-01, 1.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 12.471555 5 C s 300 11.267311 11 C s
242 9.333805 9 C s 184 -8.571999 7 C s
248 -8.404414 9 C py 155 -8.352475 6 C s
43 -8.143674 2 C s 188 7.790625 7 C s
190 -7.093150 7 C py 213 6.282595 8 C s
Vector 160 Occ=0.000000D+00 E= 6.992510D-01
MO Center= 8.8D-01, 6.7D-01, 4.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.360004 1 C s 43 -13.148125 2 C s
155 7.135023 6 C s 131 -5.896119 5 C px
213 -5.783831 8 C s 44 5.484702 2 C px
161 5.069891 6 C py 217 -4.990704 8 C s
218 -4.997487 8 C px 184 -4.641577 7 C s
Vector 161 Occ=0.000000D+00 E= 7.074620D-01
MO Center= 7.4D-01, 6.0D-01, 1.9D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 8.180008 8 C s 271 -5.455450 10 C s
155 -5.411430 6 C s 217 -5.187235 8 C s
300 5.118931 11 C s 159 4.827813 6 C s
450 -3.585548 21 H s 10 -3.457907 1 C s
39 3.444073 2 C s 189 3.281890 7 C px
Vector 162 Occ=0.000000D+00 E= 7.113813D-01
MO Center= 5.1D-01, 2.0D-01, 3.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 -10.817106 11 C s 217 10.719570 8 C s
160 -9.292609 6 C px 126 8.398217 5 C s
362 7.239815 13 O s 218 -6.406023 8 C px
271 6.229539 10 C s 159 -5.446392 6 C s
450 -5.298049 21 H s 184 4.774404 7 C s
Vector 163 Occ=0.000000D+00 E= 7.213143D-01
MO Center= 1.5D+00, 2.2D-01, 2.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 14.470658 7 C s 217 14.260611 8 C s
160 -12.751568 6 C px 242 11.320180 9 C s
276 -10.128841 10 C px 213 -9.675098 8 C s
304 -9.617670 11 C s 218 -9.089905 8 C px
184 -8.775838 7 C s 130 -8.608805 5 C s
Vector 164 Occ=0.000000D+00 E= 7.277930D-01
MO Center= 3.6D-01, 3.4D-01, 1.0D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.455449 2 C s 271 6.961070 10 C s
300 -6.219280 11 C s 362 5.710853 13 O s
131 5.668138 5 C px 184 5.380151 7 C s
217 5.313437 8 C s 450 -5.247430 21 H s
160 -4.710116 6 C px 14 4.049305 1 C s
Vector 165 Occ=0.000000D+00 E= 7.468889D-01
MO Center= -9.3D-02, -6.2D-01, 8.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 11.848540 11 C s 14 -10.572711 1 C s
188 -9.358627 7 C s 362 -6.388820 13 O s
242 5.869028 9 C s 301 -5.679110 11 C px
43 5.527600 2 C s 184 5.468130 7 C s
273 -5.409868 10 C py 302 -5.189162 11 C py
Vector 166 Occ=0.000000D+00 E= 7.479810D-01
MO Center= 5.8D-02, -2.2D-01, 8.3D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 12.534154 10 C s 14 9.325487 1 C s
43 -8.245020 2 C s 450 -6.597105 21 H s
101 6.124804 4 O s 213 -5.813736 8 C s
304 -5.651285 11 C s 300 -4.833968 11 C s
188 4.580969 7 C s 155 -4.487364 6 C s
Vector 167 Occ=0.000000D+00 E= 7.568466D-01
MO Center= 1.2D+00, 8.8D-02, 2.4D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.278522 2 C s 217 7.171260 8 C s
131 6.291843 5 C px 159 -5.026685 6 C s
160 -5.039982 6 C px 43 4.583601 2 C s
130 -4.308591 5 C s 155 4.121980 6 C s
10 -4.041499 1 C s 215 -3.199516 8 C py
Vector 168 Occ=0.000000D+00 E= 7.649018D-01
MO Center= 8.4D-01, 1.2D-01, 3.4D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.760352 1 C s 43 -8.536535 2 C s
188 -7.781664 7 C s 44 6.090487 2 C px
304 5.191495 11 C s 160 4.228232 6 C px
302 -4.064264 11 C py 273 -3.712022 10 C py
243 -3.668948 9 C px 333 -3.627860 12 O s
Vector 169 Occ=0.000000D+00 E= 7.834441D-01
MO Center= -9.5D-01, 2.3D-01, 2.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 20.340374 8 C s 10 -13.760429 1 C s
159 -13.121143 6 C s 160 -12.757568 6 C px
190 9.160964 7 C py 39 7.861653 2 C s
218 -7.726372 8 C px 102 -7.433827 4 O px
155 7.452126 6 C s 189 -7.318498 7 C px
Vector 170 Occ=0.000000D+00 E= 7.913228D-01
MO Center= -4.4D-01, 4.8D-01, 1.1D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 10.133866 7 C s 304 -10.172854 11 C s
126 8.065403 5 C s 242 7.549637 9 C s
271 -7.029090 10 C s 190 -6.442993 7 C py
213 -5.427665 8 C s 39 -5.302588 2 C s
159 5.255761 6 C s 132 -5.076415 5 C py
Vector 171 Occ=0.000000D+00 E= 8.078197D-01
MO Center= 1.2D+00, 6.2D-01, 2.6D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 8.019765 9 C s 39 7.979158 2 C s
126 6.453205 5 C s 159 6.345981 6 C s
10 -6.188892 1 C s 101 -5.589587 4 O s
271 -5.229309 10 C s 304 -5.016608 11 C s
188 4.966944 7 C s 184 4.567462 7 C s
Vector 172 Occ=0.000000D+00 E= 8.093127D-01
MO Center= 8.7D-01, 4.7D-01, 2.0D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.472517 5 C s 155 -13.325543 6 C s
271 -10.598152 10 C s 184 8.625373 7 C s
159 8.175857 6 C s 242 7.818274 9 C s
188 7.749657 7 C s 304 -6.904832 11 C s
213 -6.431530 8 C s 190 -6.129529 7 C py
Vector 173 Occ=0.000000D+00 E= 8.288448D-01
MO Center= 7.9D-01, 7.3D-01, 2.4D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 18.626720 8 C s 126 12.900203 5 C s
159 -11.323725 6 C s 160 -10.588365 6 C px
101 -9.571666 4 O s 189 -8.631547 7 C px
39 8.237527 2 C s 271 -6.662467 10 C s
10 -6.423113 1 C s 184 6.197021 7 C s
Vector 174 Occ=0.000000D+00 E= 8.465191D-01
MO Center= -3.4D-01, -9.2D-02, 5.6D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -9.538454 10 C s 101 8.998024 4 O s
217 6.372222 8 C s 185 4.316697 7 C px
39 -4.278721 2 C s 127 4.140970 5 C px
160 -4.087759 6 C px 41 3.786247 2 C py
156 3.779692 6 C px 215 -3.746029 8 C py
Vector 175 Occ=0.000000D+00 E= 8.668106D-01
MO Center= -2.3D-02, -5.5D-01, 3.3D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.831298 2 C s 217 -11.763741 8 C s
39 9.963066 2 C s 14 -7.897057 1 C s
301 -7.804435 11 C px 188 -7.469662 7 C s
304 7.212727 11 C s 362 -7.086134 13 O s
160 6.840080 6 C px 272 5.360715 10 C px
Vector 176 Occ=0.000000D+00 E= 8.722812D-01
MO Center= -8.5D-01, 3.5D-01, 2.0D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 10.719184 7 C s 217 10.085307 8 C s
10 9.252922 1 C s 304 -7.381927 11 C s
160 -6.714864 6 C px 40 5.544964 2 C px
14 -4.887022 1 C s 300 -4.506700 11 C s
130 -4.457754 5 C s 362 4.435419 13 O s
Vector 177 Occ=0.000000D+00 E= 8.855106D-01
MO Center= -3.2D-01, -2.4D-02, 9.0D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 6.682186 10 C s 43 -6.329267 2 C s
217 -6.120103 8 C s 14 5.805759 1 C s
362 5.208237 13 O s 159 4.953353 6 C s
300 -4.701676 11 C s 131 -4.623152 5 C px
242 -4.390017 9 C s 160 4.332518 6 C px
Vector 178 Occ=0.000000D+00 E= 8.893938D-01
MO Center= -8.6D-01, -1.3D-01, -6.4D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 8.811916 5 C py 155 -8.396915 6 C s
272 -8.268446 10 C px 10 -7.337090 1 C s
217 6.484451 8 C s 242 5.755988 9 C s
184 4.944240 7 C s 159 -4.425811 6 C s
304 4.230065 11 C s 160 -4.152425 6 C px
Vector 179 Occ=0.000000D+00 E= 8.963114D-01
MO Center= -9.8D-01, 1.5D-01, -2.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 -5.830336 11 C s 155 -5.654776 6 C s
126 5.611597 5 C s 333 4.511814 12 O s
301 -3.932380 11 C px 43 -3.629223 2 C s
271 3.539010 10 C s 101 3.479749 4 O s
72 -3.421057 3 O s 131 -3.383196 5 C px
Vector 180 Occ=0.000000D+00 E= 9.047762D-01
MO Center= 1.1D-01, 3.6D-01, 1.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 13.101394 10 C s 155 -6.815411 6 C s
126 5.094304 5 C s 300 -4.501740 11 C s
243 4.479171 9 C px 242 -4.137673 9 C s
157 3.997185 6 C py 186 -3.877008 7 C py
128 3.444273 5 C py 362 -3.428533 13 O s
Vector 181 Occ=0.000000D+00 E= 9.440069D-01
MO Center= 1.6D-01, 6.9D-02, 1.5D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 11.096148 8 C s 271 8.528977 10 C s
155 -7.098652 6 C s 14 6.846993 1 C s
43 -6.349690 2 C s 188 6.113209 7 C s
39 -5.851244 2 C s 128 5.771061 5 C py
160 -5.771847 6 C px 159 -5.303327 6 C s
Vector 182 Occ=0.000000D+00 E= 9.621604D-01
MO Center= 4.3D-01, 3.3D-01, 1.3D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.230729 4 O s 304 -6.958773 11 C s
243 5.786003 9 C px 128 -5.741881 5 C py
272 5.497997 10 C px 188 5.403769 7 C s
156 -5.057255 6 C px 214 -4.551009 8 C px
127 4.379046 5 C px 14 4.347779 1 C s
Vector 183 Occ=0.000000D+00 E= 9.642000D-01
MO Center= -5.3D-01, -1.8D-02, 3.4D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 -8.221457 8 C s 101 7.512754 4 O s
272 6.077502 10 C px 160 5.813962 6 C px
242 -5.067575 9 C s 273 -4.978258 10 C py
188 -4.655629 7 C s 159 4.236194 6 C s
127 4.034645 5 C px 102 3.882175 4 O px
Vector 184 Occ=0.000000D+00 E= 9.772750D-01
MO Center= -6.7D-01, 4.8D-01, 2.0D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.182819 5 C s 273 -6.114039 10 C py
188 5.594078 7 C s 271 -5.608249 10 C s
39 5.263097 2 C s 128 -4.831887 5 C py
127 4.795147 5 C px 304 -3.976559 11 C s
362 -3.779866 13 O s 272 3.652506 10 C px
Vector 185 Occ=0.000000D+00 E= 9.870812D-01
MO Center= 6.6D-01, -2.8D-02, 1.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 5.723362 9 C s 126 -5.163526 5 C s
272 -4.559384 10 C px 101 3.873117 4 O s
217 -3.649785 8 C s 213 -3.624535 8 C s
188 -3.527066 7 C s 243 -3.500720 9 C px
302 -3.182003 11 C py 304 2.746772 11 C s
Vector 186 Occ=0.000000D+00 E= 9.918477D-01
MO Center= -3.3D-01, 6.9D-01, 7.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 12.294551 5 C s 43 -7.462264 2 C s
242 -7.151081 9 C s 272 6.927658 10 C px
14 6.706298 1 C s 271 -6.582545 10 C s
128 -6.142176 5 C py 156 -5.177251 6 C px
217 4.959559 8 C s 160 -4.509091 6 C px
Vector 187 Occ=0.000000D+00 E= 1.014590D+00
MO Center= 7.3D-02, -3.9D-01, 1.6D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 10.578214 10 C px 188 6.780523 7 C s
128 -6.386183 5 C py 101 -6.183594 4 O s
304 -6.028024 11 C s 301 -5.781300 11 C px
243 5.637616 9 C px 242 -5.434210 9 C s
131 -4.984795 5 C px 271 4.758429 10 C s
Vector 188 Occ=0.000000D+00 E= 1.022979D+00
MO Center= -5.7D-01, -1.5D+00, -3.5D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.162805 2 C s 300 6.053241 11 C s
126 -5.857069 5 C s 273 4.708704 10 C py
14 -4.390835 1 C s 213 3.918513 8 C s
304 -3.763002 11 C s 244 -3.679526 9 C py
329 -3.538569 12 O s 242 -3.342968 9 C s
Vector 189 Occ=0.000000D+00 E= 1.030792D+00
MO Center= 8.8D-01, -2.5D-01, 1.6D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 10.671721 7 C s 271 -10.487906 10 C s
213 -7.669258 8 C s 242 6.358511 9 C s
155 -6.071115 6 C s 186 -5.142243 7 C py
214 5.081414 8 C px 217 -4.855674 8 C s
300 4.192286 11 C s 156 -3.769866 6 C px
Vector 190 Occ=0.000000D+00 E= 1.036055D+00
MO Center= -5.7D-01, 2.7D-01, 9.0D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.418113 2 C s 14 -6.925076 1 C s
300 6.003832 11 C s 271 -5.193352 10 C s
184 4.466098 7 C s 39 4.296146 2 C s
273 3.745871 10 C py 155 -3.703389 6 C s
157 3.640871 6 C py 186 -3.495882 7 C py
Vector 191 Occ=0.000000D+00 E= 1.042897D+00
MO Center= -4.1D-01, 3.0D-01, 4.5D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 12.973313 5 C s 272 9.988248 10 C px
128 -8.717099 5 C py 242 -7.674180 9 C s
273 -7.332874 10 C py 271 -5.794661 10 C s
155 5.248447 6 C s 184 -4.541342 7 C s
101 -3.921285 4 O s 301 -3.560091 11 C px
Vector 192 Occ=0.000000D+00 E= 1.062048D+00
MO Center= 6.8D-01, 2.2D-01, 4.4D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.824006 2 C s 126 3.693999 5 C s
300 -3.161971 11 C s 271 2.843930 10 C s
101 -2.783817 4 O s 155 -2.485784 6 C s
97 -2.206371 4 O s 188 1.814063 7 C s
131 1.768500 5 C px 333 1.715074 12 O s
Vector 193 Occ=0.000000D+00 E= 1.064941D+00
MO Center= 1.1D+00, -3.1D-01, 6.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 6.935112 10 C s 217 4.539972 8 C s
184 -3.752297 7 C s 101 -3.590106 4 O s
242 -3.145112 9 C s 127 -3.068362 5 C px
188 2.925309 7 C s 304 -2.760263 11 C s
300 -2.736835 11 C s 243 2.619404 9 C px
Vector 194 Occ=0.000000D+00 E= 1.081955D+00
MO Center= -3.7D-01, -9.9D-01, -1.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 13.709229 8 C s 300 11.506077 11 C s
159 -10.062735 6 C s 189 -6.891069 7 C px
242 -6.470427 9 C s 272 6.446068 10 C px
160 -6.043528 6 C px 273 5.375021 10 C py
219 4.648687 8 C py 14 -4.173444 1 C s
Vector 195 Occ=0.000000D+00 E= 1.085658D+00
MO Center= -6.2D-01, 1.3D-01, 5.2D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 6.423682 10 C s 131 -4.688850 5 C px
14 -4.024648 1 C s 44 -3.891808 2 C px
39 -3.182396 2 C s 40 -3.107131 2 C px
213 -2.769170 8 C s 127 -2.612108 5 C px
300 -2.546394 11 C s 126 -2.522314 5 C s
Vector 196 Occ=0.000000D+00 E= 1.091610D+00
MO Center= -2.7D-02, 7.2D-01, -5.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 7.453246 8 C s 159 -5.670119 6 C s
72 -5.292948 3 O s 155 -5.163048 6 C s
304 5.033521 11 C s 242 -4.494252 9 C s
358 4.349339 13 O s 219 4.276113 8 C py
189 -4.190252 7 C px 126 3.914069 5 C s
Vector 197 Occ=0.000000D+00 E= 1.096418D+00
MO Center= 4.4D-01, 6.3D-01, -1.9D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -10.310703 2 C s 14 10.243346 1 C s
126 9.051515 5 C s 242 6.604015 9 C s
271 -6.561384 10 C s 44 5.794528 2 C px
184 5.538094 7 C s 304 -4.729886 11 C s
131 -3.114269 5 C px 186 -2.832282 7 C py
Vector 198 Occ=0.000000D+00 E= 1.107906D+00
MO Center= -2.2D-01, 1.9D-01, 2.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.176170 5 C s 271 -3.932052 10 C s
39 3.006840 2 C s 358 -3.016662 13 O s
72 -2.802021 3 O s 300 2.683169 11 C s
272 2.458076 10 C px 333 2.308454 12 O s
304 -2.198449 11 C s 242 -2.139474 9 C s
Vector 199 Occ=0.000000D+00 E= 1.120316D+00
MO Center= 4.8D-01, -1.8D-01, 4.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.662685 5 C s 127 7.739688 5 C px
155 -7.746454 6 C s 271 -7.496206 10 C s
273 -6.153923 10 C py 362 -5.214060 13 O s
43 -5.139072 2 C s 157 4.667725 6 C py
300 -4.479080 11 C s 242 -4.314630 9 C s
Vector 200 Occ=0.000000D+00 E= 1.121110D+00
MO Center= -8.6D-01, 4.2D-01, -3.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.354413 5 C s 155 -4.358918 6 C s
273 -4.071782 10 C py 184 3.735661 7 C s
127 3.716501 5 C px 304 -3.650805 11 C s
159 3.556631 6 C s 188 3.369048 7 C s
217 -3.232982 8 C s 213 -2.959980 8 C s
Vector 201 Occ=0.000000D+00 E= 1.133412D+00
MO Center= -9.2D-02, -7.3D-01, 6.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -7.707787 2 C s 126 7.711643 5 C s
14 7.589755 1 C s 271 -6.453399 10 C s
127 4.936628 5 C px 273 -4.889133 10 C py
101 4.597248 4 O s 155 -3.554135 6 C s
217 -3.549681 8 C s 189 2.800873 7 C px
Vector 202 Occ=0.000000D+00 E= 1.141559D+00
MO Center= 1.7D-01, -3.3D-01, 1.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 18.649350 9 C s 213 -13.433096 8 C s
184 11.555654 7 C s 155 -10.885633 6 C s
300 -9.843670 11 C s 273 -8.445632 10 C py
271 -8.288830 10 C s 272 -8.185135 10 C px
126 7.078286 5 C s 244 6.131821 9 C py
Vector 203 Occ=0.000000D+00 E= 1.143881D+00
MO Center= -7.6D-01, -3.2D-01, -2.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -12.957543 9 C s 213 11.965324 8 C s
184 -11.064921 7 C s 155 10.455062 6 C s
272 6.746702 10 C px 358 -6.765530 13 O s
128 -5.977701 5 C py 214 -5.994503 8 C px
131 -4.780310 5 C px 186 4.542114 7 C py
Vector 204 Occ=0.000000D+00 E= 1.145425D+00
MO Center= -1.2D-01, 3.1D-01, -2.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 17.840727 7 C s 155 -16.708070 6 C s
126 16.255632 5 C s 213 -14.174335 8 C s
242 13.339693 9 C s 271 -12.555599 10 C s
188 7.827233 7 C s 214 7.549495 8 C px
273 -6.942968 10 C py 186 -6.858674 7 C py
Vector 205 Occ=0.000000D+00 E= 1.154376D+00
MO Center= 3.6D-01, -5.1D-01, -2.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 14.859089 8 C s 155 14.270589 6 C s
184 -10.813313 7 C s 271 10.107767 10 C s
242 -9.829174 9 C s 217 8.124183 8 C s
300 -7.050656 11 C s 214 -7.007550 8 C px
126 -5.864758 5 C s 244 -5.477709 9 C py
Vector 206 Occ=0.000000D+00 E= 1.168543D+00
MO Center= 4.2D-01, -6.3D-01, 1.3D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 9.603865 11 C s 159 -7.439251 6 C s
217 6.356522 8 C s 304 6.302929 11 C s
126 5.175893 5 C s 213 -4.628399 8 C s
131 4.436952 5 C px 333 -4.357140 12 O s
242 4.195767 9 C s 247 4.191045 9 C px
Vector 207 Occ=0.000000D+00 E= 1.175985D+00
MO Center= -3.1D-01, -1.1D+00, -1.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 18.222901 9 C s 213 -15.400134 8 C s
155 -14.405387 6 C s 126 10.538071 5 C s
184 9.734182 7 C s 271 -8.945225 10 C s
214 6.491677 8 C px 272 -6.299449 10 C px
244 5.873158 9 C py 304 5.871944 11 C s
Vector 208 Occ=0.000000D+00 E= 1.186030D+00
MO Center= -6.5D-01, -1.9D-01, -1.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 13.661200 6 C s 184 -13.433710 7 C s
271 12.265080 10 C s 213 10.691216 8 C s
242 -10.480880 9 C s 217 6.422053 8 C s
214 -5.670987 8 C px 186 5.555790 7 C py
157 -4.320284 6 C py 450 -3.636594 21 H s
Vector 209 Occ=0.000000D+00 E= 1.190469D+00
MO Center= -1.1D+00, 5.6D-01, -8.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 14.875767 6 C s 126 -12.044521 5 C s
242 -10.967635 9 C s 213 10.501417 8 C s
271 8.995285 10 C s 184 -7.529448 7 C s
157 -6.535478 6 C py 68 6.040622 3 O s
186 5.034042 7 C py 39 -4.704246 2 C s
Vector 210 Occ=0.000000D+00 E= 1.203335D+00
MO Center= 1.1D+00, 2.4D-02, 1.4D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 13.379561 9 C s 155 -11.257730 6 C s
271 -10.691410 10 C s 184 10.265205 7 C s
243 -6.305880 9 C px 156 -5.382367 6 C px
273 -4.857332 10 C py 127 4.638812 5 C px
304 4.644204 11 C s 238 -4.541866 9 C s
Vector 211 Occ=0.000000D+00 E= 1.210785D+00
MO Center= -5.0D-01, 1.6D-01, -1.6D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 10.767017 6 C s 242 -10.636379 9 C s
272 6.801188 10 C px 271 -6.426600 10 C s
128 -4.909719 5 C py 43 4.837881 2 C s
273 4.681811 10 C py 304 -4.624834 11 C s
39 -4.541441 2 C s 300 4.419973 11 C s
Vector 212 Occ=0.000000D+00 E= 1.226108D+00
MO Center= -2.0D-01, 2.1D-01, -5.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 20.288124 5 C s 184 15.282340 7 C s
273 -13.203360 10 C py 213 -12.671118 8 C s
300 -10.063544 11 C s 188 8.875988 7 C s
217 8.683372 8 C s 271 -7.611981 10 C s
304 -7.161985 11 C s 43 -7.070684 2 C s
Vector 213 Occ=0.000000D+00 E= 1.231794D+00
MO Center= -7.9D-01, 5.5D-01, -1.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 11.755435 8 C s 14 9.694297 1 C s
126 -8.955095 5 C s 43 -8.906777 2 C s
242 -6.583578 9 C s 155 5.744678 6 C s
39 5.563348 2 C s 10 5.211876 1 C s
273 4.798708 10 C py 244 -4.525569 9 C py
Vector 214 Occ=0.000000D+00 E= 1.240699D+00
MO Center= -1.4D-01, 4.4D-01, -4.8D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -24.536308 10 C s 184 24.412469 7 C s
213 -20.484517 8 C s 126 18.486129 5 C s
155 -18.363425 6 C s 242 14.508028 9 C s
214 9.089080 8 C px 14 -8.915519 1 C s
186 -7.461835 7 C py 10 -7.184809 1 C s
Vector 215 Occ=0.000000D+00 E= 1.247292D+00
MO Center= -9.0D-01, 8.3D-01, 9.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 24.161507 5 C s 213 -20.524138 8 C s
242 15.373130 9 C s 271 -13.385060 10 C s
184 12.422782 7 C s 155 -9.826030 6 C s
273 -9.031881 10 C py 14 8.348904 1 C s
214 7.437796 8 C px 127 7.337038 5 C px
Vector 216 Occ=0.000000D+00 E= 1.252046D+00
MO Center= -3.5D-02, 5.5D-01, -2.7D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 12.557543 5 C s 300 -11.317412 11 C s
273 -10.662399 10 C py 155 -8.813979 6 C s
188 6.625355 7 C s 127 6.563314 5 C px
43 6.210026 2 C s 39 -5.335581 2 C s
14 -5.275502 1 C s 302 -5.273936 11 C py
Vector 217 Occ=0.000000D+00 E= 1.274920D+00
MO Center= -4.4D-01, 3.3D-02, 3.0D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.929090 8 C s 213 -5.207395 8 C s
159 -5.102628 6 C s 126 -4.108773 5 C s
10 3.828145 1 C s 450 3.790294 21 H s
128 3.528097 5 C py 156 3.283757 6 C px
39 3.213172 2 C s 185 3.198446 7 C px
Vector 218 Occ=0.000000D+00 E= 1.281829D+00
MO Center= 2.8D-01, 5.9D-01, 1.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 11.482435 7 C s 155 -10.392236 6 C s
271 -8.762368 10 C s 14 7.393687 1 C s
10 6.179303 1 C s 156 -5.068334 6 C px
127 4.957169 5 C px 185 -4.754928 7 C px
242 4.635060 9 C s 243 -4.596565 9 C px
Vector 219 Occ=0.000000D+00 E= 1.289897D+00
MO Center= 6.2D-01, 2.5D-01, 1.4D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.676383 1 C s 155 -6.761325 6 C s
242 6.027440 9 C s 43 -5.673371 2 C s
44 4.286277 2 C px 126 -4.278062 5 C s
127 3.795103 5 C px 215 3.803635 8 C py
128 3.568820 5 C py 272 -3.287918 10 C px
Vector 220 Occ=0.000000D+00 E= 1.299934D+00
MO Center= -8.5D-01, -1.1D-01, 5.5D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 11.698394 10 C s 188 10.088019 7 C s
213 8.523982 8 C s 184 -7.943625 7 C s
304 -7.932912 11 C s 128 7.430149 5 C py
126 -7.306902 5 C s 97 -7.031428 4 O s
39 5.428581 2 C s 217 5.268776 8 C s
Vector 221 Occ=0.000000D+00 E= 1.312359D+00
MO Center= 1.0D+00, 3.9D-01, 1.3D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.242119 5 C s 188 9.252544 7 C s
215 8.033666 8 C py 304 -7.752089 11 C s
244 6.880263 9 C py 213 -6.543093 8 C s
271 -6.246533 10 C s 39 -5.633083 2 C s
185 -5.627354 7 C px 243 5.567341 9 C px
Vector 222 Occ=0.000000D+00 E= 1.317865D+00
MO Center= 7.7D-01, -7.0D-01, 4.9D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 -15.367930 11 C s 126 14.003783 5 C s
271 -11.462170 10 C s 242 10.180020 9 C s
159 7.411382 6 C s 188 6.999502 7 C s
329 6.733420 12 O s 217 -6.676450 8 C s
273 -6.094368 10 C py 301 -5.706425 11 C px
Vector 223 Occ=0.000000D+00 E= 1.333142D+00
MO Center= 6.2D-01, 4.9D-01, 2.6D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 19.534938 5 C s 271 -9.374363 10 C s
217 -7.994802 8 C s 159 6.641388 6 C s
273 -5.630786 10 C py 128 -5.400664 5 C py
101 -5.262913 4 O s 122 -4.461881 5 C s
10 -4.423420 1 C s 219 -3.999612 8 C py
Vector 224 Occ=0.000000D+00 E= 1.342475D+00
MO Center= 9.8D-01, 6.6D-01, 2.7D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 10.416063 6 C s 184 -7.268201 7 C s
39 -6.880325 2 C s 43 -6.529876 2 C s
213 5.892049 8 C s 14 5.417406 1 C s
127 -4.601964 5 C px 128 -4.070117 5 C py
68 3.315236 3 O s 273 2.895037 10 C py
Vector 225 Occ=0.000000D+00 E= 1.345904D+00
MO Center= 5.8D-02, 1.4D-01, 1.5D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 18.906454 10 C s 184 -17.101569 7 C s
126 -16.193523 5 C s 127 -14.177445 5 C px
155 11.113127 6 C s 213 10.691539 8 C s
273 10.296900 10 C py 39 -7.896802 2 C s
156 7.528416 6 C px 97 -6.645316 4 O s
Vector 226 Occ=0.000000D+00 E= 1.361071D+00
MO Center= 2.5D-01, 5.0D-01, 1.1D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 7.425598 5 C px 155 -7.292777 6 C s
273 -6.094927 10 C py 97 5.889328 4 O s
213 -5.082153 8 C s 126 4.905384 5 C s
157 4.431613 6 C py 101 4.183511 4 O s
39 4.089710 2 C s 188 4.036406 7 C s
Vector 227 Occ=0.000000D+00 E= 1.367428D+00
MO Center= -4.7D-01, 7.7D-01, 1.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 7.478731 10 C s 304 -4.503000 11 C s
159 4.215014 6 C s 39 -4.123348 2 C s
217 -4.024337 8 C s 131 -3.861486 5 C px
10 -3.814430 1 C s 215 3.327380 8 C py
188 3.266758 7 C s 243 3.048369 9 C px
Vector 228 Occ=0.000000D+00 E= 1.374459D+00
MO Center= 1.3D+00, 7.1D-01, 2.9D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 10.472240 8 C s 242 -9.518816 9 C s
155 -7.662498 6 C s 14 -6.820555 1 C s
271 -6.730299 10 C s 43 5.712651 2 C s
39 -4.827179 2 C s 217 -4.646385 8 C s
10 -4.326953 1 C s 184 4.293612 7 C s
Vector 229 Occ=0.000000D+00 E= 1.380340D+00
MO Center= 1.1D+00, 4.6D-01, 1.9D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 10.435015 10 C s 242 -8.105225 9 C s
213 6.527348 8 C s 155 -5.978972 6 C s
188 -5.119591 7 C s 304 4.764555 11 C s
39 4.125979 2 C s 244 -4.112986 9 C py
156 -3.544754 6 C px 300 -3.525274 11 C s
Vector 230 Occ=0.000000D+00 E= 1.391053D+00
MO Center= 7.5D-01, 4.8D-01, 2.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 12.654230 7 C s 213 -11.191546 8 C s
185 -10.823135 7 C px 156 -10.681922 6 C px
215 9.858368 8 C py 242 9.225187 9 C s
217 -8.828638 8 C s 244 7.961146 9 C py
273 -7.674139 10 C py 159 7.093449 6 C s
Vector 231 Occ=0.000000D+00 E= 1.405970D+00
MO Center= 8.4D-01, 1.4D-01, 1.7D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 20.564243 10 C s 242 -17.605324 9 C s
155 -11.626461 6 C s 126 9.425392 5 C s
243 8.007959 9 C px 272 7.167827 10 C px
213 6.151271 8 C s 217 -5.861645 8 C s
273 5.735667 10 C py 101 -5.179194 4 O s
Vector 232 Occ=0.000000D+00 E= 1.415986D+00
MO Center= 4.2D-01, -1.2D-01, 1.4D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 6.568453 5 C py 184 -6.539819 7 C s
39 6.282799 2 C s 242 5.917348 9 C s
272 -5.845857 10 C px 217 3.947813 8 C s
188 3.915063 7 C s 155 -3.860409 6 C s
248 -3.763702 9 C py 271 -3.742002 10 C s
Vector 233 Occ=0.000000D+00 E= 1.428088D+00
MO Center= -3.8D-01, 8.1D-01, 2.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 12.497939 6 C s 39 10.206777 2 C s
213 6.229029 8 C s 157 -4.949423 6 C py
43 -4.770130 2 C s 128 -4.761213 5 C py
186 4.534264 7 C py 101 -4.283214 4 O s
126 -4.087617 5 C s 97 -3.462258 4 O s
Vector 234 Occ=0.000000D+00 E= 1.429873D+00
MO Center= 7.6D-01, 4.2D-01, 8.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 18.842015 8 C s 184 -16.362662 7 C s
242 -10.854922 9 C s 126 8.135072 5 C s
214 -6.916091 8 C px 186 6.594447 7 C py
128 -5.327545 5 C py 155 4.702085 6 C s
272 4.362229 10 C px 273 -3.858732 10 C py
Vector 235 Occ=0.000000D+00 E= 1.444274D+00
MO Center= -1.5D+00, 5.1D-01, -2.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 9.039833 10 C s 242 -7.061091 9 C s
272 7.000874 10 C px 10 -6.647475 1 C s
127 -4.951334 5 C px 213 -4.797304 8 C s
184 3.891898 7 C s 358 -3.875244 13 O s
217 3.727268 8 C s 301 -3.663344 11 C px
Vector 236 Occ=0.000000D+00 E= 1.449938D+00
MO Center= 3.0D-01, 4.7D-01, 7.2D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.683986 6 C s 185 5.482188 7 C px
213 -5.352800 8 C s 215 -5.266951 8 C py
242 -5.164631 9 C s 156 5.118268 6 C px
218 -4.530077 8 C px 97 -4.231608 4 O s
126 4.156323 5 C s 300 4.120474 11 C s
Vector 237 Occ=0.000000D+00 E= 1.455085D+00
MO Center= -7.1D-01, 4.3D-01, 2.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 8.141158 8 C s 242 -6.507012 9 C s
155 -5.887215 6 C s 300 -5.495493 11 C s
213 5.067243 8 C s 184 4.866885 7 C s
14 4.790731 1 C s 39 -4.755794 2 C s
271 4.550148 10 C s 159 -4.340896 6 C s
Vector 238 Occ=0.000000D+00 E= 1.461539D+00
MO Center= -1.7D+00, 3.5D-01, 2.3D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 8.725223 8 C s 242 -8.742680 9 C s
14 6.756843 1 C s 43 -6.746691 2 C s
300 -6.767253 11 C s 184 -6.730662 7 C s
39 -5.896205 2 C s 272 5.330249 10 C px
160 -5.148055 6 C px 155 4.962762 6 C s
Vector 239 Occ=0.000000D+00 E= 1.468314D+00
MO Center= -1.3D+00, 7.8D-01, 4.5D-03, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.508499 2 C s 14 -7.052769 1 C s
39 6.857932 2 C s 10 -5.700402 1 C s
127 4.886747 5 C px 128 -4.321333 5 C py
300 -3.835068 11 C s 272 3.541885 10 C px
271 -3.450326 10 C s 217 -3.355355 8 C s
Vector 240 Occ=0.000000D+00 E= 1.478513D+00
MO Center= -1.4D+00, 5.6D-01, -8.4D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 9.617261 9 C s 271 -9.034415 10 C s
68 -5.583455 3 O s 215 5.283658 8 C py
126 -4.978513 5 C s 217 -5.000112 8 C s
159 4.922349 6 C s 39 -4.618944 2 C s
304 -4.478673 11 C s 156 -4.429504 6 C px
Vector 241 Occ=0.000000D+00 E= 1.490670D+00
MO Center= -4.0D-01, 5.6D-01, 9.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.774172 5 C s 184 5.512501 7 C s
39 5.468519 2 C s 68 -5.453257 3 O s
128 4.801600 5 C py 242 -4.751548 9 C s
157 3.832041 6 C py 155 -3.422915 6 C s
215 -3.368299 8 C py 329 3.274141 12 O s
Vector 242 Occ=0.000000D+00 E= 1.522336D+00
MO Center= 2.3D-01, 4.3D-01, 2.2D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 24.264962 5 C s 155 -22.958671 6 C s
271 -20.330346 10 C s 184 14.061707 7 C s
242 13.218252 9 C s 213 -11.497270 8 C s
304 -8.096256 11 C s 188 7.917929 7 C s
159 7.345572 6 C s 190 -6.650426 7 C py
Vector 243 Occ=0.000000D+00 E= 1.524494D+00
MO Center= -1.2D-02, 3.8D-01, -7.1D-03, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 20.356326 5 C s 271 -17.289349 10 C s
300 11.982392 11 C s 242 11.772287 9 C s
155 -11.643383 6 C s 39 9.379447 2 C s
14 -8.760435 1 C s 101 -6.847533 4 O s
43 6.712715 2 C s 184 6.510984 7 C s
Vector 244 Occ=0.000000D+00 E= 1.534607D+00
MO Center= 7.7D-01, 6.7D-01, 2.5D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 19.431559 5 C s 271 -15.061187 10 C s
128 -10.208215 5 C py 272 10.173422 10 C px
184 9.990460 7 C s 155 -9.755652 6 C s
213 -9.777550 8 C s 273 -8.502966 10 C py
39 5.446950 2 C s 300 5.400582 11 C s
Vector 245 Occ=0.000000D+00 E= 1.542655D+00
MO Center= 7.1D-01, -3.5D-02, 1.3D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 22.132567 5 C s 271 -16.085545 10 C s
273 -9.706809 10 C py 242 9.345326 9 C s
127 7.459497 5 C px 300 7.046940 11 C s
155 -5.400387 6 C s 362 -5.393928 13 O s
39 -4.955095 2 C s 329 4.621276 12 O s
Vector 246 Occ=0.000000D+00 E= 1.560053D+00
MO Center= -5.9D-01, 5.2D-01, -1.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -12.051559 10 C s 126 11.788791 5 C s
242 10.415492 9 C s 127 9.593696 5 C px
10 8.984032 1 C s 155 -8.752906 6 C s
213 -8.765321 8 C s 184 7.934857 7 C s
273 -7.726699 10 C py 39 -6.616117 2 C s
Vector 247 Occ=0.000000D+00 E= 1.567887D+00
MO Center= 1.8D-01, 8.2D-01, 9.0D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 9.788497 6 C s 272 9.302740 10 C px
188 9.001383 7 C s 126 8.030818 5 C s
217 7.967079 8 C s 271 -7.991836 10 C s
184 -7.851568 7 C s 304 -7.827079 11 C s
10 -7.758597 1 C s 39 7.519628 2 C s
Vector 248 Occ=0.000000D+00 E= 1.577035D+00
MO Center= -1.8D-01, 2.8D-01, 4.6D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 13.393956 8 C s 14 11.138366 1 C s
159 -10.097153 6 C s 43 -9.506270 2 C s
213 -8.057042 8 C s 160 -7.734888 6 C px
242 6.893179 9 C s 218 -5.893346 8 C px
189 -5.463522 7 C px 219 5.465466 8 C py
Vector 249 Occ=0.000000D+00 E= 1.590432D+00
MO Center= 1.9D-01, -2.1D-01, 1.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 14.413003 9 C s 217 12.666900 8 C s
272 -12.033327 10 C px 273 12.030976 10 C py
128 11.727688 5 C py 159 -9.342901 6 C s
14 -8.262387 1 C s 126 -8.115533 5 C s
213 -7.848539 8 C s 160 -7.451490 6 C px
Vector 250 Occ=0.000000D+00 E= 1.615811D+00
MO Center= -1.9D+00, 1.8D-01, 7.0D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.084051 1 C s 272 -11.210214 10 C px
126 -10.329291 5 C s 128 9.455655 5 C py
43 -8.562955 2 C s 271 6.927476 10 C s
243 -5.296938 9 C px 39 4.856599 2 C s
273 4.096986 10 C py 156 3.895304 6 C px
Vector 251 Occ=0.000000D+00 E= 1.622994D+00
MO Center= 1.5D-01, -1.2D+00, -1.3D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 14.512222 6 C s 126 -12.090512 5 C s
242 -11.854052 9 C s 213 10.476098 8 C s
184 -10.002737 7 C s 271 7.471853 10 C s
10 5.204839 1 C s 127 -4.632167 5 C px
157 -4.616051 6 C py 128 -4.358804 5 C py
Vector 252 Occ=0.000000D+00 E= 1.640700D+00
MO Center= 5.1D-01, -8.2D-01, -1.4D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 7.149455 10 C s 300 -6.372763 11 C s
10 -5.904224 1 C s 101 4.819524 4 O s
40 -4.315692 2 C px 302 -3.849063 11 C py
184 3.562908 7 C s 97 3.436881 4 O s
155 -3.380223 6 C s 329 -3.379931 12 O s
Vector 253 Occ=0.000000D+00 E= 1.653568D+00
MO Center= 1.6D-01, -6.1D-02, -2.5D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 12.700057 6 C s 242 -11.494757 9 C s
272 11.490390 10 C px 128 -9.589237 5 C py
184 -9.187755 7 C s 126 -9.040547 5 C s
271 8.994867 10 C s 97 -7.990998 4 O s
213 7.725959 8 C s 243 7.429379 9 C px
Vector 254 Occ=0.000000D+00 E= 1.681724D+00
MO Center= 4.6D-01, 6.9D-01, 1.9D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 11.847940 5 C s 271 -9.336709 10 C s
272 6.596330 10 C px 128 -5.419563 5 C py
184 4.491496 7 C s 10 -4.184847 1 C s
302 3.727973 11 C py 190 2.762362 7 C py
242 -2.734810 9 C s 273 -2.686745 10 C py
Vector 255 Occ=0.000000D+00 E= 1.699003D+00
MO Center= 1.1D+00, 5.8D-01, 2.4D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
273 6.915741 10 C py 43 4.796556 2 C s
127 -4.662445 5 C px 128 4.527739 5 C py
14 -4.223202 1 C s 300 4.178819 11 C s
156 3.860878 6 C px 39 3.484953 2 C s
101 -3.439244 4 O s 218 3.133211 8 C px
Vector 256 Occ=0.000000D+00 E= 1.719157D+00
MO Center= -1.4D+00, 4.6D-01, -4.9D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.885739 2 C s 126 8.649342 5 C s
10 -6.676515 1 C s 101 -6.566664 4 O s
14 5.480038 1 C s 6 5.224074 1 C s
188 5.043545 7 C s 35 -4.945885 2 C s
304 -4.948734 11 C s 68 4.235875 3 O s
Vector 257 Occ=0.000000D+00 E= 1.736917D+00
MO Center= -6.1D-01, 2.1D-01, 2.2D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.964705 5 C s 271 -9.032473 10 C s
184 7.127590 7 C s 155 -6.776773 6 C s
217 6.692500 8 C s 160 -6.185140 6 C px
242 5.780365 9 C s 127 5.166361 5 C px
213 -4.913028 8 C s 98 4.363353 4 O px
Vector 258 Occ=0.000000D+00 E= 1.777982D+00
MO Center= 6.3D-01, 6.1D-01, 2.2D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 -5.701262 5 C px 39 5.499641 2 C s
101 -4.538198 4 O s 273 4.529431 10 C py
97 -4.259197 4 O s 155 3.707081 6 C s
14 -3.449906 1 C s 43 3.383843 2 C s
98 -2.872088 4 O px 300 2.885133 11 C s
Vector 259 Occ=0.000000D+00 E= 1.782297D+00
MO Center= -6.0D-01, -2.3D-01, -7.0D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.125412 2 C s 271 -2.965926 10 C s
155 -2.527242 6 C s 10 -2.473396 1 C s
14 -2.073795 1 C s 169 1.967640 6 C dxx
213 -1.881443 8 C s 101 1.825570 4 O s
98 -1.728178 4 O px 304 1.733594 11 C s
Vector 260 Occ=0.000000D+00 E= 1.830361D+00
MO Center= -1.0D+00, 7.3D-01, -3.2D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 5.757508 9 C s 272 -5.437024 10 C px
128 4.708135 5 C py 126 3.051960 5 C s
243 -3.011152 9 C px 271 -2.898532 10 C s
155 -2.501091 6 C s 6 -2.463143 1 C s
39 -2.449338 2 C s 273 2.381518 10 C py
Vector 261 Occ=0.000000D+00 E= 1.846713D+00
MO Center= -1.8D-01, -1.4D+00, -3.6D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 4.893505 8 C s 126 4.302982 5 C s
128 4.087461 5 C py 39 3.816173 2 C s
155 -3.599597 6 C s 159 -3.127575 6 C s
157 2.811162 6 C py 160 -2.812948 6 C px
14 -2.617363 1 C s 215 -2.198046 8 C py
Vector 262 Occ=0.000000D+00 E= 1.887593D+00
MO Center= -6.9D-01, 3.8D-02, -2.2D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.385467 4 O s 126 -5.091002 5 C s
217 4.561539 8 C s 362 4.028216 13 O s
450 -3.990971 21 H s 300 -3.717929 11 C s
160 -3.634937 6 C px 188 3.612545 7 C s
43 -3.435433 2 C s 304 -3.301791 11 C s
Vector 263 Occ=0.000000D+00 E= 1.926001D+00
MO Center= 8.6D-01, -6.1D-01, 6.6D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 7.432520 10 C px 128 -6.193679 5 C py
242 -5.538590 9 C s 126 5.459956 5 C s
213 4.333401 8 C s 271 -4.143091 10 C s
243 3.454066 9 C px 273 -3.437195 10 C py
257 -3.316047 9 C dxy 156 -3.206872 6 C px
Vector 264 Occ=0.000000D+00 E= 1.956358D+00
MO Center= 1.2D+00, 3.9D-01, 1.1D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 4.286273 7 C px 215 -4.011111 8 C py
273 3.954070 10 C py 228 -3.487396 8 C dxy
156 3.071721 6 C px 155 2.828396 6 C s
199 2.829885 7 C dxy 242 -2.512484 9 C s
127 -2.469166 5 C px 126 -2.448968 5 C s
Vector 265 Occ=0.000000D+00 E= 1.982605D+00
MO Center= 1.4D+00, -5.9D-01, 1.2D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 8.758444 9 C s 213 -5.842314 8 C s
271 -5.769784 10 C s 257 5.579810 9 C dxy
286 4.140686 10 C dxy 273 -4.032825 10 C py
228 3.670918 8 C dxy 244 3.442711 9 C py
126 3.322294 5 C s 127 3.155705 5 C px
Vector 266 Occ=0.000000D+00 E= 2.037326D+00
MO Center= 1.2D+00, 1.1D+00, 3.6D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 12.686393 7 C s 155 -10.746369 6 C s
213 -9.820226 8 C s 242 7.915175 9 C s
199 -5.565412 7 C dxy 272 -5.038240 10 C px
127 4.890236 5 C px 214 4.912004 8 C px
170 -4.846453 6 C dxy 128 4.257860 5 C py
Vector 267 Occ=0.000000D+00 E= 2.042807D+00
MO Center= 8.3D-01, 1.1D-01, 2.8D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 5.505918 8 C s 159 -3.509342 6 C s
155 -3.320387 6 C s 128 2.925560 5 C py
213 2.847175 8 C s 286 2.544584 10 C dxy
43 -2.419427 2 C s 160 -2.394526 6 C px
230 2.209100 8 C dyy 256 -2.217537 9 C dxx
Vector 268 Occ=0.000000D+00 E= 2.047003D+00
MO Center= 8.2D-02, 8.0D-01, -9.1D-03, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.168723 5 C s 128 3.173479 5 C py
213 -3.146354 8 C s 242 3.132295 9 C s
156 2.593146 6 C px 304 2.483008 11 C s
155 -2.352487 6 C s 272 -2.193992 10 C px
157 2.161591 6 C py 199 2.076111 7 C dxy
Vector 269 Occ=0.000000D+00 E= 2.071888D+00
MO Center= -9.3D-01, -3.7D-01, -2.2D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.241511 6 C s 128 -2.561820 5 C py
101 -2.119203 4 O s 127 -1.650489 5 C px
316 -1.517388 11 C dxz 271 -1.493350 10 C s
272 1.409199 10 C px 126 -1.391446 5 C s
285 -1.293063 10 C dxx 379 -1.139306 14 H s
Vector 270 Occ=0.000000D+00 E= 2.092440D+00
MO Center= 4.4D-01, -4.0D-01, 1.7D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 8.999815 6 C s 184 -8.193081 7 C s
213 8.192959 8 C s 242 -7.778113 9 C s
300 5.990608 11 C s 127 -5.507933 5 C px
214 -4.607541 8 C px 272 4.624764 10 C px
238 -4.588281 9 C s 285 4.542377 10 C dxx
Vector 271 Occ=0.000000D+00 E= 2.125114D+00
MO Center= -1.2D+00, 4.1D-01, -3.3D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 6.406461 8 C s 97 4.977579 4 O s
160 -4.184582 6 C px 159 -3.402729 6 C s
10 -3.364616 1 C s 101 3.377320 4 O s
188 2.777695 7 C s 54 2.763564 2 C dxy
128 -2.490989 5 C py 55 -2.440180 2 C dxz
Vector 272 Occ=0.000000D+00 E= 2.162944D+00
MO Center= -2.5D-01, -7.0D-01, 1.3D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 4.626571 10 C s 128 4.332858 5 C py
273 4.322595 10 C py 439 3.766531 20 H s
126 -3.566769 5 C s 288 3.552973 10 C dyy
127 -3.507333 5 C px 259 -3.445045 9 C dyy
227 2.964712 8 C dxx 101 -2.605830 4 O s
Vector 273 Occ=0.000000D+00 E= 2.186751D+00
MO Center= 2.3D-01, -1.8D+00, -8.6D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
273 3.888773 10 C py 300 3.595681 11 C s
127 -3.259938 5 C px 131 -2.674426 5 C px
288 2.685021 10 C dyy 439 2.485853 20 H s
259 -2.147788 9 C dyy 97 2.083369 4 O s
140 -1.998481 5 C dxx 238 -1.980947 9 C s
Vector 274 Occ=0.000000D+00 E= 2.215526D+00
MO Center= 2.5D-01, 5.4D-01, 3.0D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 5.996531 6 C s 180 -5.758723 7 C s
409 -5.636639 17 H s 169 5.566826 6 C dxx
97 5.297163 4 O s 201 -5.219537 7 C dyy
172 5.055248 6 C dyy 419 4.905198 18 H s
122 -4.292118 5 C s 126 4.010378 5 C s
Vector 275 Occ=0.000000D+00 E= 2.278462D+00
MO Center= 6.6D-01, 3.3D-01, 3.3D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 9.700450 8 C dxx 429 -8.678190 19 H s
209 7.128846 8 C s 439 6.527623 20 H s
259 -6.013774 9 C dyy 238 -5.274207 9 C s
201 -5.007878 7 C dyy 97 4.524125 4 O s
257 4.539091 9 C dxy 180 -4.459425 7 C s
Vector 276 Occ=0.000000D+00 E= 2.294511D+00
MO Center= 1.4D-01, -3.9D-02, 2.0D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
419 -6.822851 18 H s 201 6.749763 7 C dyy
227 -6.595364 8 C dxx 180 5.945282 7 C s
429 5.632748 19 H s 209 -5.342487 8 C s
43 4.946357 2 C s 151 -4.374849 6 C s
199 4.242909 7 C dxy 14 -4.208417 1 C s
Vector 277 Occ=0.000000D+00 E= 2.379660D+00
MO Center= 4.0D-01, -4.4D-01, 2.2D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 10.275620 6 C dxy 419 -9.517367 18 H s
199 8.863289 7 C dxy 184 -8.807561 7 C s
409 8.700527 17 H s 358 7.641909 13 O s
201 7.555780 7 C dyy 227 -7.549261 8 C dxx
429 7.270237 19 H s 213 5.961394 8 C s
Vector 278 Occ=0.000000D+00 E= 2.390623D+00
MO Center= -3.6D-01, -1.3D+00, 1.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 10.561266 13 O s 449 -6.250443 21 H s
242 5.176919 9 C s 213 -4.879372 8 C s
360 4.780789 13 O py 227 4.689304 8 C dxx
429 -4.598981 19 H s 97 -4.501027 4 O s
439 4.283572 20 H s 257 4.225569 9 C dxy
Vector 279 Occ=0.000000D+00 E= 2.453890D+00
MO Center= -1.6D-01, -4.4D-01, 1.1D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -7.473466 8 C s 184 7.209895 7 C s
126 6.955088 5 C s 170 -6.843057 6 C dxy
257 6.525891 9 C dxy 199 -5.824618 7 C dxy
419 5.470450 18 H s 429 -5.412488 19 H s
227 5.144186 8 C dxx 409 -4.971789 17 H s
Vector 280 Occ=0.000000D+00 E= 2.475438D+00
MO Center= -2.1D-01, -7.3D-01, 1.2D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 5.469538 10 C dxy 257 5.007385 9 C dxy
358 4.975997 13 O s 126 -4.802191 5 C s
14 4.259114 1 C s 97 3.845640 4 O s
98 3.514571 4 O px 242 3.530417 9 C s
272 -3.135594 10 C px 127 3.104364 5 C px
Vector 281 Occ=0.000000D+00 E= 2.509690D+00
MO Center= -1.1D+00, 5.7D-01, -4.2D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -9.146486 6 C s 97 8.956064 4 O s
358 6.075455 13 O s 127 6.038398 5 C px
170 -5.688821 6 C dxy 184 5.568276 7 C s
409 -5.428946 17 H s 242 4.743807 9 C s
273 -4.488604 10 C py 172 4.256636 6 C dyy
Vector 282 Occ=0.000000D+00 E= 2.573655D+00
MO Center= 1.6D-02, -5.8D-01, -5.6D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 7.939164 12 O s 68 7.250833 3 O s
242 5.048085 9 C s 213 -4.960007 8 C s
227 4.561020 8 C dxx 439 4.140392 20 H s
184 4.083797 7 C s 429 -4.102089 19 H s
257 4.063074 9 C dxy 238 -3.783304 9 C s
Vector 283 Occ=0.000000D+00 E= 2.600974D+00
MO Center= -4.7D-01, -2.0D-01, -6.9D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.527287 3 O s 329 -7.782093 12 O s
43 4.777081 2 C s 126 -4.616726 5 C s
14 -3.536162 1 C s 35 -3.504250 2 C s
97 3.327105 4 O s 302 -3.339028 11 C py
42 3.269350 2 C pz 40 -3.134894 2 C px
Vector 284 Occ=0.000000D+00 E= 2.637136D+00
MO Center= -9.3D-01, 2.3D-02, -1.4D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 3.543987 10 C px 68 3.257795 3 O s
141 3.227118 5 C dxy 242 -3.088720 9 C s
14 3.048038 1 C s 155 2.929266 6 C s
358 -2.766494 13 O s 170 2.483832 6 C dxy
302 2.351660 11 C py 419 -2.224210 18 H s
Vector 285 Occ=0.000000D+00 E= 2.656210D+00
MO Center= 5.2D-02, -7.8D-01, -6.7D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 4.895231 12 O s 140 -4.070611 5 C dxx
126 3.844823 5 C s 314 -3.732923 11 C dxx
217 3.710308 8 C s 97 3.258105 4 O s
122 -2.802956 5 C s 296 -2.701722 11 C s
14 -2.577894 1 C s 227 -2.512039 8 C dxx
Vector 286 Occ=0.000000D+00 E= 2.682689D+00
MO Center= 1.3D+00, -8.1D-02, 1.8D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
450 2.022174 21 H s 14 1.901835 1 C s
188 -1.839858 7 C s 44 1.754642 2 C px
449 -1.710096 21 H s 131 1.700686 5 C px
217 -1.698613 8 C s 315 -1.689685 11 C dxy
304 1.390826 11 C s 358 1.320404 13 O s
Vector 287 Occ=0.000000D+00 E= 2.707222D+00
MO Center= -9.2D-02, -8.3D-01, 1.1D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
315 -4.325011 11 C dxy 304 4.074015 11 C s
362 -3.837258 13 O s 450 3.821054 21 H s
188 -3.009172 7 C s 68 2.699894 3 O s
449 -2.707787 21 H s 242 -2.687207 9 C s
141 2.328246 5 C dxy 14 -2.298535 1 C s
Vector 288 Occ=0.000000D+00 E= 2.790822D+00
MO Center= -2.5D+00, 3.1D-01, 1.3D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 2.796583 13 O s 379 2.787661 14 H s
304 2.353919 11 C s 131 -2.326379 5 C px
188 -2.233316 7 C s 362 -2.210424 13 O s
217 -2.193135 8 C s 389 -1.968682 15 H s
130 1.854377 5 C s 13 -1.783873 1 C pz
Vector 289 Occ=0.000000D+00 E= 2.831689D+00
MO Center= 1.9D+00, 9.8D-01, 3.5D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 1.667529 8 C s 183 -1.190446 7 C pz
160 -1.136712 6 C px 159 -1.017055 6 C s
39 -0.931925 2 C s 241 0.904010 9 C pz
179 0.886992 7 C pz 188 0.781521 7 C s
161 -0.735294 6 C py 131 0.692640 5 C px
Vector 290 Occ=0.000000D+00 E= 2.840494D+00
MO Center= 1.1D+00, 1.1D-01, 1.1D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.415532 4 O s 131 -2.242253 5 C px
217 -2.225221 8 C s 14 -1.809120 1 C s
273 -1.805733 10 C py 126 1.691094 5 C s
159 1.663278 6 C s 130 1.532413 5 C s
242 -1.487989 9 C s 160 1.438519 6 C px
Vector 291 Occ=0.000000D+00 E= 2.853862D+00
MO Center= -1.8D+00, 6.3D-01, -2.1D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 9.468961 8 C s 159 -6.106071 6 C s
43 -5.068459 2 C s 160 -4.895786 6 C px
14 4.483487 1 C s 189 -3.973451 7 C px
399 -3.295474 16 H s 190 3.124500 7 C py
161 -2.815896 6 C py 131 2.602281 5 C px
Vector 292 Occ=0.000000D+00 E= 2.863644D+00
MO Center= 1.9D-01, -1.2D-01, 1.9D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
450 -2.658887 21 H s 358 2.478912 13 O s
14 2.225106 1 C s 304 -2.013698 11 C s
273 -1.693637 10 C py 188 1.611315 7 C s
43 -1.596224 2 C s 155 1.545351 6 C s
429 1.341571 19 H s 132 -1.178496 5 C py
Vector 293 Occ=0.000000D+00 E= 2.880796D+00
MO Center= 2.0D+00, 9.7D-01, 2.8D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 5.210081 8 C s 188 4.826856 7 C s
97 -3.603489 4 O s 429 3.489661 19 H s
304 -3.420668 11 C s 271 3.364108 10 C s
127 -2.889044 5 C px 419 2.529910 18 H s
155 2.514331 6 C s 160 -2.521577 6 C px
Vector 294 Occ=0.000000D+00 E= 2.896734D+00
MO Center= -3.2D-01, -7.4D-01, 1.2D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
450 3.372425 21 H s 39 -2.541697 2 C s
101 2.085918 4 O s 358 -1.935258 13 O s
399 -1.892975 16 H s 188 -1.770155 7 C s
126 -1.622473 5 C s 14 -1.496615 1 C s
449 -1.463861 21 H s 304 1.415931 11 C s
Vector 295 Occ=0.000000D+00 E= 2.914890D+00
MO Center= -1.5D-01, 3.0D-01, -7.8D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.473317 5 C s 450 1.274058 21 H s
43 1.052441 2 C s 131 1.015329 5 C px
38 0.963343 2 C pz 271 -0.958577 10 C s
97 0.937643 4 O s 103 0.921801 4 O py
132 -0.895233 5 C py 37 0.882945 2 C py
Vector 296 Occ=0.000000D+00 E= 2.928558D+00
MO Center= -6.3D-01, 1.2D-01, -1.2D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 5.619385 8 C s 160 -3.737545 6 C px
188 3.388980 7 C s 155 2.858524 6 C s
304 -2.478007 11 C s 159 -2.464459 6 C s
101 2.415538 4 O s 130 -2.328494 5 C s
131 2.300255 5 C px 271 2.242626 10 C s
Vector 297 Occ=0.000000D+00 E= 2.977363D+00
MO Center= -5.9D-03, -1.3D-02, 3.6D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.643651 1 C s 97 -2.408914 4 O s
43 -2.236362 2 C s 39 1.945494 2 C s
44 1.870035 2 C px 213 1.517837 8 C s
127 -1.431203 5 C px 271 1.391924 10 C s
184 -1.347264 7 C s 419 -1.288449 18 H s
Vector 298 Occ=0.000000D+00 E= 2.996960D+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
----- ------------ --------------- ----- ------------ ---------------
14 8.954621 1 C s 43 -8.760963 2 C s
68 -2.597333 3 O s 131 -2.446378 5 C px
188 -2.230792 7 C s 6 -2.066119 1 C s
399 2.050270 16 H s 97 -1.967877 4 O s
389 1.961534 15 H s 44 1.856808 2 C px
Vector 299 Occ=0.000000D+00 E= 3.008197D+00
MO Center= 1.6D+00, 6.5D-01, 2.9D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 5.320048 10 C s 126 -4.234684 5 C s
273 3.201402 10 C py 419 3.149398 18 H s
127 -3.000448 5 C px 429 -2.900441 19 H s
409 2.627512 17 H s 439 -2.620381 20 H s
186 -2.495042 7 C py 244 -2.430828 9 C py
Vector 300 Occ=0.000000D+00 E= 3.072778D+00
MO Center= 1.4D+00, 7.4D-01, 2.9D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.363939 6 C s 242 3.263274 9 C s
97 2.844242 4 O s 409 2.702177 17 H s
244 2.477705 9 C py 184 -2.235458 7 C s
157 -2.051763 6 C py 213 -1.957540 8 C s
273 -1.952881 10 C py 156 1.921575 6 C px
Vector 301 Occ=0.000000D+00 E= 3.091975D+00
MO Center= -2.0D-01, 7.0D-01, -2.1D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.067956 5 C s 68 -4.970648 3 O s
217 4.576902 8 C s 155 -4.181516 6 C s
97 4.047148 4 O s 184 3.307149 7 C s
188 3.002148 7 C s 101 -2.986518 4 O s
160 -2.746002 6 C px 10 -2.607335 1 C s
Vector 302 Occ=0.000000D+00 E= 3.097249D+00
MO Center= 1.2D+00, 4.3D-01, 2.8D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 4.977163 9 C s 155 4.036702 6 C s
217 -3.882218 8 C s 439 3.632013 20 H s
213 -3.548196 8 C s 244 2.958354 9 C py
409 2.903858 17 H s 157 -2.772098 6 C py
429 -2.664777 19 H s 159 2.610014 6 C s
Vector 303 Occ=0.000000D+00 E= 3.136664D+00
MO Center= -6.1D-01, 8.2D-01, -1.2D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.956386 3 O s 43 3.249936 2 C s
72 -3.004970 3 O s 39 2.820411 2 C s
10 -2.704085 1 C s 379 2.429757 14 H s
389 2.402435 15 H s 217 2.162512 8 C s
184 1.786642 7 C s 242 1.741839 9 C s
Vector 304 Occ=0.000000D+00 E= 3.145181D+00
MO Center= -4.3D-01, 8.2D-01, -3.5D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.303964 4 O s 68 2.824442 3 O s
155 -2.146539 6 C s 379 1.977682 14 H s
72 -1.819649 3 O s 39 -1.759297 2 C s
126 1.625249 5 C s 184 1.592647 7 C s
131 -1.548998 5 C px 389 1.534769 15 H s
Vector 305 Occ=0.000000D+00 E= 3.167004D+00
MO Center= 4.7D-01, 3.1D-01, 2.0D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.520455 5 C s 97 5.851851 4 O s
242 5.519845 9 C s 155 -5.343090 6 C s
213 -4.713871 8 C s 184 3.948366 7 C s
271 -3.901686 10 C s 68 -2.606349 3 O s
127 2.423358 5 C px 157 2.418700 6 C py
Vector 306 Occ=0.000000D+00 E= 3.173260D+00
MO Center= -2.0D+00, 6.2D-01, -4.6D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
389 2.869616 15 H s 126 2.177167 5 C s
10 -1.879046 1 C s 68 -1.880126 3 O s
43 -1.608399 2 C s 155 1.299071 6 C s
213 1.195966 8 C s 14 1.103419 1 C s
27 -1.079130 1 C dyy 271 -1.083031 10 C s
Vector 307 Occ=0.000000D+00 E= 3.179007D+00
MO Center= 1.2D+00, 5.6D-01, 2.3D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.841215 3 O s 43 1.824085 2 C s
126 -1.729868 5 C s 242 -1.284240 9 C s
131 1.141084 5 C px 273 1.125295 10 C py
213 1.099902 8 C s 389 1.033580 15 H s
10 -1.015187 1 C s 155 0.957090 6 C s
Vector 308 Occ=0.000000D+00 E= 3.193890D+00
MO Center= -1.0D+00, 3.3D-01, 1.8D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 3.438560 13 O s 10 3.197378 1 C s
43 3.143719 2 C s 329 -2.785987 12 O s
68 2.720717 3 O s 97 2.713710 4 O s
379 -2.676678 14 H s 127 2.657011 5 C px
217 -2.509751 8 C s 39 2.157055 2 C s
Vector 309 Occ=0.000000D+00 E= 3.200410D+00
MO Center= 7.8D-01, -1.6D+00, -1.6D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 8.182811 12 O s 358 -3.990896 13 O s
126 3.404862 5 C s 272 2.505845 10 C px
333 -2.258410 12 O s 348 -2.244387 12 O dzz
305 2.198250 11 C px 343 -2.147497 12 O dxx
346 -2.104130 12 O dyy 362 2.113761 13 O s
Vector 310 Occ=0.000000D+00 E= 3.245571D+00
MO Center= -1.7D+00, 6.5D-01, -6.1D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.025401 3 O s 126 -3.035939 5 C s
213 -2.698889 8 C s 127 -2.171475 5 C px
217 -2.182284 8 C s 10 -2.143573 1 C s
399 2.004791 16 H s 39 -1.858312 2 C s
329 -1.729540 12 O s 40 -1.686019 2 C px
Vector 311 Occ=0.000000D+00 E= 3.256751D+00
MO Center= -3.3D-01, 5.3D-01, -1.9D-03, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.760656 5 C s 97 5.327509 4 O s
127 4.022143 5 C px 155 -3.861829 6 C s
184 3.768634 7 C s 68 3.525175 3 O s
271 -3.119021 10 C s 101 -2.611504 4 O s
409 -2.474744 17 H s 156 -2.400057 6 C px
Vector 312 Occ=0.000000D+00 E= 3.281868D+00
MO Center= -3.8D-01, -8.5D-01, -2.8D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 3.931642 12 O s 358 3.043016 13 O s
304 2.934185 11 C s 213 2.682618 8 C s
140 2.508803 5 C dxx 126 -2.375374 5 C s
362 -2.304986 13 O s 188 -2.268140 7 C s
439 -2.149736 20 H s 184 -2.104320 7 C s
Vector 313 Occ=0.000000D+00 E= 3.291252D+00
MO Center= 1.1D+00, 4.9D-01, 2.1D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.973358 4 O s 127 3.080798 5 C px
213 -2.848517 8 C s 271 -2.801401 10 C s
155 -2.485208 6 C s 10 2.009695 1 C s
217 -1.798686 8 C s 159 1.751498 6 C s
43 1.728032 2 C s 40 1.695308 2 C px
Vector 314 Occ=0.000000D+00 E= 3.298535D+00
MO Center= 5.8D-01, -1.1D-01, 1.7D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.675844 5 C s 155 2.688998 6 C s
101 -1.977462 4 O s 419 -1.655006 18 H s
358 1.575004 13 O s 242 -1.533476 9 C s
286 -1.510106 10 C dxy 257 -1.472718 9 C dxy
429 1.477193 19 H s 97 1.388143 4 O s
Vector 315 Occ=0.000000D+00 E= 3.317279D+00
MO Center= 1.0D+00, 2.3D-01, 1.3D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.943109 6 C s 184 -3.813278 7 C s
68 -3.298833 3 O s 300 -3.145475 11 C s
43 -2.963759 2 C s 14 2.614572 1 C s
429 2.283328 19 H s 358 2.188268 13 O s
257 -2.134607 9 C dxy 242 -2.034137 9 C s
Vector 316 Occ=0.000000D+00 E= 3.328050D+00
MO Center= 1.0D+00, -3.3D-01, 1.6D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 3.084162 8 C s 273 2.559636 10 C py
126 -2.373283 5 C s 43 2.272783 2 C s
128 2.207417 5 C py 39 1.994129 2 C s
131 1.938121 5 C px 159 -1.830309 6 C s
189 -1.835778 7 C px 300 1.809123 11 C s
Vector 317 Occ=0.000000D+00 E= 3.341604D+00
MO Center= 1.0D+00, 3.7D-01, 2.2D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.684708 5 C s 213 -2.393174 8 C s
10 -1.624388 1 C s 272 1.546218 10 C px
217 1.394580 8 C s 127 -1.301148 5 C px
44 -1.279738 2 C px 188 1.263190 7 C s
39 -1.176895 2 C s 14 -1.136603 1 C s
Vector 318 Occ=0.000000D+00 E= 3.349079D+00
MO Center= 3.4D-01, 3.2D-02, 6.5D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.451036 5 C s 272 2.800035 10 C px
273 -2.681454 10 C py 184 -2.272822 7 C s
242 -2.156375 9 C s 128 -1.937101 5 C py
329 1.946692 12 O s 188 1.653065 7 C s
243 1.588294 9 C px 301 -1.543081 11 C px
Vector 319 Occ=0.000000D+00 E= 3.365015D+00
MO Center= -1.2D-01, -1.0D-01, 1.6D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 3.931740 9 C s 271 -3.135083 10 C s
126 2.312514 5 C s 429 -1.906675 19 H s
155 -1.776139 6 C s 184 1.656412 7 C s
358 -1.570451 13 O s 273 -1.412724 10 C py
217 -1.354536 8 C s 170 -1.345726 6 C dxy
Vector 320 Occ=0.000000D+00 E= 3.374534D+00
MO Center= 6.5D-01, 2.7D-01, 1.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.020449 5 C s 242 -4.867043 9 C s
272 3.984604 10 C px 213 -3.316117 8 C s
217 2.573075 8 C s 157 2.459939 6 C py
243 2.387948 9 C px 39 -1.745551 2 C s
409 -1.693071 17 H s 419 1.592504 18 H s
Vector 321 Occ=0.000000D+00 E= 3.409987D+00
MO Center= 1.1D+00, 3.0D-01, 2.1D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.413724 6 C s 271 -5.996176 10 C s
242 -5.944705 9 C s 128 -4.318167 5 C py
213 4.139744 8 C s 272 3.693968 10 C px
358 -3.034852 13 O s 157 -2.805792 6 C py
301 -2.373627 11 C px 186 2.336653 7 C py
Vector 322 Occ=0.000000D+00 E= 3.417994D+00
MO Center= 5.2D-01, 7.2D-01, 2.0D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.157100 6 C s 304 -3.792793 11 C s
126 -3.710660 5 C s 127 -2.846962 5 C px
184 -2.595974 7 C s 188 2.236979 7 C s
190 -2.230399 7 C py 157 -2.007835 6 C py
159 2.004127 6 C s 218 1.813123 8 C px
Vector 323 Occ=0.000000D+00 E= 3.431112D+00
MO Center= 8.5D-01, 2.6D-01, 1.7D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 4.682339 13 O s 329 -3.389560 12 O s
244 3.140140 9 C py 242 2.788819 9 C s
243 -2.677987 9 C px 271 -2.555174 10 C s
214 2.458396 8 C px 155 2.418412 6 C s
213 -2.178767 8 C s 131 -2.066122 5 C px
Vector 324 Occ=0.000000D+00 E= 3.446045D+00
MO Center= 7.8D-01, 6.3D-01, 2.2D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 4.974204 10 C s 273 2.609844 10 C py
126 -2.427748 5 C s 127 -2.153704 5 C px
101 -1.543876 4 O s 440 -1.486346 20 H s
161 -1.473285 6 C py 128 1.449283 5 C py
410 1.430886 17 H s 43 -1.368880 2 C s
Vector 325 Occ=0.000000D+00 E= 3.453039D+00
MO Center= 4.8D-01, -5.3D-02, 1.2D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.842234 7 C s 126 5.887849 5 C s
213 -5.452071 8 C s 300 4.534733 11 C s
159 -3.692394 6 C s 217 3.513481 8 C s
409 -3.330054 17 H s 358 3.027548 13 O s
140 -2.633492 5 C dxx 271 -2.557634 10 C s
Vector 326 Occ=0.000000D+00 E= 3.462874D+00
MO Center= 7.5D-01, -4.3D-01, 9.7D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 3.228475 8 C s 217 -2.771738 8 C s
242 -2.620636 9 C s 273 -2.465935 10 C py
159 2.231641 6 C s 126 2.191346 5 C s
68 -2.172251 3 O s 358 -2.156586 13 O s
300 -1.898967 11 C s 272 1.745456 10 C px
Vector 327 Occ=0.000000D+00 E= 3.475639D+00
MO Center= 9.3D-01, 7.8D-01, 2.0D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.297953 7 C s 156 -2.859731 6 C px
10 2.760585 1 C s 271 -2.585310 10 C s
409 -2.432636 17 H s 155 -2.218072 6 C s
157 2.066864 6 C py 127 2.030253 5 C px
218 -2.035255 8 C px 40 1.844770 2 C px
Vector 328 Occ=0.000000D+00 E= 3.498513D+00
MO Center= -1.7D+00, 8.7D-01, -4.3D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.944690 1 C s 126 -4.381798 5 C s
68 3.495139 3 O s 11 3.012372 1 C px
271 2.977704 10 C s 39 -2.835448 2 C s
156 2.546177 6 C px 40 2.441079 2 C px
55 1.980501 2 C dxz 128 1.897752 5 C py
Vector 329 Occ=0.000000D+00 E= 3.507393D+00
MO Center= 4.2D-01, 5.2D-01, 1.6D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.892436 5 C s 242 -4.568435 9 C s
213 4.413927 8 C s 68 -2.620252 3 O s
227 -2.365201 8 C dxx 272 2.334993 10 C px
439 -2.190372 20 H s 155 -2.173341 6 C s
315 -2.118397 11 C dxy 39 1.963572 2 C s
Vector 330 Occ=0.000000D+00 E= 3.515105D+00
MO Center= -4.0D-01, 7.4D-01, 8.8D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.173875 1 C s 39 -3.388862 2 C s
155 2.763364 6 C s 11 2.665758 1 C px
40 2.175334 2 C px 14 1.902324 1 C s
126 -1.902651 5 C s 128 -1.593853 5 C py
271 -1.521385 10 C s 6 -1.288462 1 C s
Vector 331 Occ=0.000000D+00 E= 3.544598D+00
MO Center= -2.7D-01, 1.7D-01, 2.1D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
273 4.999150 10 C py 300 4.025329 11 C s
358 3.545610 13 O s 155 -3.430569 6 C s
127 -2.944854 5 C px 184 2.765703 7 C s
126 -2.557677 5 C s 214 2.283745 8 C px
188 -2.161450 7 C s 301 2.058623 11 C px
Vector 332 Occ=0.000000D+00 E= 3.551393D+00
MO Center= 1.9D-01, 1.7D-01, 1.0D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.646914 7 C s 242 7.198344 9 C s
155 -6.485626 6 C s 213 -5.814735 8 C s
271 -4.768120 10 C s 304 4.596064 11 C s
272 -3.951941 10 C px 300 3.655096 11 C s
188 -3.075721 7 C s 68 -2.773589 3 O s
Vector 333 Occ=0.000000D+00 E= 3.571473D+00
MO Center= 9.6D-01, 5.4D-01, 2.3D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.292820 4 O s 273 -2.991140 10 C py
14 2.807303 1 C s 127 2.752953 5 C px
300 -2.751188 11 C s 184 -2.297653 7 C s
10 2.162459 1 C s 358 -1.877046 13 O s
170 -1.805191 6 C dxy 43 -1.733075 2 C s
Vector 334 Occ=0.000000D+00 E= 3.575213D+00
MO Center= -3.8D-01, 6.4D-01, 8.5D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 4.944709 11 C s 272 4.064661 10 C px
127 -3.786111 5 C px 217 3.465707 8 C s
126 2.834372 5 C s 273 2.533850 10 C py
101 -2.451201 4 O s 159 -2.296462 6 C s
128 -2.209146 5 C py 189 -1.914551 7 C px
Vector 335 Occ=0.000000D+00 E= 3.592049D+00
MO Center= 3.8D-02, 5.1D-01, 7.8D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.161748 4 O s 213 2.880967 8 C s
184 -2.550461 7 C s 39 -2.093071 2 C s
68 -1.763645 3 O s 42 -1.602950 2 C pz
126 -1.522120 5 C s 41 1.410560 2 C py
131 1.350627 5 C px 156 1.339148 6 C px
Vector 336 Occ=0.000000D+00 E= 3.598125D+00
MO Center= 9.6D-01, 6.4D-01, 1.8D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.968256 4 O s 68 -2.584175 3 O s
155 -2.124322 6 C s 126 -2.010357 5 C s
101 1.891145 4 O s 272 -1.708057 10 C px
41 1.550979 2 C py 42 -1.445072 2 C pz
184 1.398358 7 C s 128 1.388002 5 C py
Vector 337 Occ=0.000000D+00 E= 3.608206D+00
MO Center= -4.8D-01, 2.9D-01, 9.6D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.377178 1 C s 43 -2.317439 2 C s
213 2.020398 8 C s 300 -1.532038 11 C s
379 1.529309 14 H s 271 -1.400266 10 C s
9 -1.323148 1 C pz 244 -1.302551 9 C py
26 1.281918 1 C dxz 286 1.273034 10 C dxy
Vector 338 Occ=0.000000D+00 E= 3.616954D+00
MO Center= 2.8D-02, 7.3D-02, 1.3D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.645993 5 C s 300 -5.478745 11 C s
273 -4.649681 10 C py 155 -3.060246 6 C s
184 2.860469 7 C s 213 -2.589120 8 C s
409 -2.360429 17 H s 271 2.025396 10 C s
302 -2.023972 11 C py 242 1.920277 9 C s
Vector 339 Occ=0.000000D+00 E= 3.629910D+00
MO Center= -1.4D+00, 4.1D-01, -2.3D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.494432 5 C s 184 3.220845 7 C s
242 3.023422 9 C s 271 -2.769742 10 C s
155 -2.697736 6 C s 379 -2.634039 14 H s
273 -2.327826 10 C py 213 -2.289963 8 C s
429 -2.186607 19 H s 389 1.947110 15 H s
Vector 340 Occ=0.000000D+00 E= 3.641285D+00
MO Center= -3.1D-02, 2.2D-01, 8.1D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 5.214358 9 C s 272 -4.470622 10 C px
155 -4.149671 6 C s 300 -3.684809 11 C s
358 3.422805 13 O s 128 3.027780 5 C py
273 -2.670778 10 C py 243 -2.550770 9 C px
127 2.447813 5 C px 302 -2.226614 11 C py
Vector 341 Occ=0.000000D+00 E= 3.646292D+00
MO Center= -1.3D+00, 5.8D-01, 2.0D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.928182 4 O s 126 -3.695572 5 C s
213 3.399630 8 C s 184 -2.932997 7 C s
399 2.593729 16 H s 272 -2.400851 10 C px
9 1.942644 1 C pz 358 1.636642 13 O s
68 1.605175 3 O s 186 1.577264 7 C py
Vector 342 Occ=0.000000D+00 E= 3.654922D+00
MO Center= 1.7D-01, 4.6D-01, 8.9D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.286403 4 O s 126 2.716783 5 C s
155 -2.293677 6 C s 409 -2.160345 17 H s
14 -2.146257 1 C s 151 2.152071 6 C s
358 -2.111259 13 O s 419 1.944687 18 H s
329 1.845266 12 O s 41 1.834371 2 C py
Vector 343 Occ=0.000000D+00 E= 3.675155D+00
MO Center= -9.3D-01, 5.7D-01, 6.8D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 4.990187 8 C s 126 3.868447 5 C s
160 -3.454668 6 C px 188 3.186397 7 C s
159 -2.893050 6 C s 170 -2.815284 6 C dxy
140 -2.257961 5 C dxx 190 2.196242 7 C py
130 -2.135646 5 C s 161 -2.106142 6 C py
Vector 344 Occ=0.000000D+00 E= 3.696181D+00
MO Center= 6.0D-01, 3.9D-02, 9.5D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.768916 6 C s 184 -2.979878 7 C s
68 2.825271 3 O s 271 -2.697831 10 C s
217 2.614951 8 C s 128 -2.530935 5 C py
159 -2.288587 6 C s 213 2.280829 8 C s
244 -2.049363 9 C py 302 1.941271 11 C py
Vector 345 Occ=0.000000D+00 E= 3.724637D+00
MO Center= 7.7D-01, 5.8D-02, 1.6D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.265471 7 C s 155 -6.326646 6 C s
213 -6.131131 8 C s 242 5.144042 9 C s
271 -4.756398 10 C s 126 4.016917 5 C s
273 -3.985990 10 C py 127 3.735910 5 C px
217 -3.248104 8 C s 97 2.936544 4 O s
Vector 346 Occ=0.000000D+00 E= 3.734721D+00
MO Center= 6.5D-01, 5.8D-01, 2.3D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 10.256698 9 C s 213 -10.172485 8 C s
184 10.073757 7 C s 126 9.623339 5 C s
271 -8.756247 10 C s 155 -8.414052 6 C s
273 -6.068739 10 C py 127 4.567773 5 C px
186 -4.509411 7 C py 214 4.435141 8 C px
Vector 347 Occ=0.000000D+00 E= 3.769050D+00
MO Center= 9.8D-01, -1.6D-01, 1.8D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.705802 9 C s 271 -5.546863 10 C s
272 -3.798372 10 C px 329 -3.196880 12 O s
213 -3.107234 8 C s 358 2.649005 13 O s
300 2.616021 11 C s 409 -2.575120 17 H s
243 -2.301791 9 C px 39 2.207533 2 C s
Vector 348 Occ=0.000000D+00 E= 3.784002D+00
MO Center= -4.7D-01, 8.5D-01, -1.6D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.530623 2 C s 188 3.472548 7 C s
155 -3.149133 6 C s 271 -2.806148 10 C s
157 2.539062 6 C py 126 2.509644 5 C s
160 -2.412961 6 C px 43 2.248335 2 C s
217 2.250334 8 C s 127 2.229878 5 C px
Vector 349 Occ=0.000000D+00 E= 3.809220D+00
MO Center= 1.1D+00, 3.6D-01, 2.5D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
429 -3.166043 19 H s 227 3.087806 8 C dxx
242 -3.085780 9 C s 213 3.061082 8 C s
217 -2.797919 8 C s 439 2.718905 20 H s
97 -2.465376 4 O s 170 -2.474378 6 C dxy
419 2.355228 18 H s 143 2.271858 5 C dyy
Vector 350 Occ=0.000000D+00 E= 3.815878D+00
MO Center= 3.3D-01, 2.0D-01, 9.6D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.805035 4 O s 155 3.344486 6 C s
126 -3.283424 5 C s 304 3.225595 11 C s
14 -3.153369 1 C s 213 2.852894 8 C s
188 -2.655087 7 C s 273 -2.505718 10 C py
128 -2.311106 5 C py 39 2.204835 2 C s
Vector 351 Occ=0.000000D+00 E= 3.831399D+00
MO Center= 4.6D-01, 6.1D-01, 1.7D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 4.478316 8 C s 300 -4.113424 11 C s
127 3.635443 5 C px 159 -2.890253 6 C s
273 -2.701095 10 C py 189 -2.385770 7 C px
101 2.310077 4 O s 160 -2.057587 6 C px
185 1.883192 7 C px 128 -1.868927 5 C py
Vector 352 Occ=0.000000D+00 E= 3.838648D+00
MO Center= -1.5D+00, 2.9D-01, 3.0D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 8.555910 10 C s 213 8.507686 8 C s
242 -8.314345 9 C s 184 -7.944202 7 C s
155 7.834472 6 C s 126 -6.007333 5 C s
127 -5.363168 5 C px 273 4.971833 10 C py
244 -3.726503 9 C py 214 -3.604491 8 C px
Vector 353 Occ=0.000000D+00 E= 3.853970D+00
MO Center= -8.5D-01, 5.6D-01, 9.0D-03, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 10.166999 9 C s 184 9.939227 7 C s
271 -9.612111 10 C s 213 -9.497958 8 C s
155 -8.557916 6 C s 126 7.033320 5 C s
214 4.582588 8 C px 217 -4.335710 8 C s
159 4.125083 6 C s 244 3.978936 9 C py
Vector 354 Occ=0.000000D+00 E= 3.861788D+00
MO Center= 5.1D-01, 2.6D-01, 2.0D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
429 4.837013 19 H s 227 -4.306438 8 C dxx
122 -3.907651 5 C s 199 3.903248 7 C dxy
257 -3.663814 9 C dxy 39 3.496712 2 C s
143 -3.377378 5 C dyy 419 -3.370346 18 H s
439 -3.011362 20 H s 286 -2.959817 10 C dxy
Vector 355 Occ=0.000000D+00 E= 3.922473D+00
MO Center= -1.6D+00, 4.5D-01, -1.2D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.094599 5 C s 271 -8.441658 10 C s
184 4.332225 7 C s 213 -4.315446 8 C s
155 -4.218135 6 C s 272 4.208742 10 C px
97 -3.984753 4 O s 273 -3.338112 10 C py
128 -3.115139 5 C py 358 -2.974498 13 O s
Vector 356 Occ=0.000000D+00 E= 3.944876D+00
MO Center= -4.0D-03, 3.1D-02, 1.7D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 14.901227 10 C s 126 -13.232018 5 C s
155 9.181445 6 C s 213 8.798955 8 C s
184 -8.527680 7 C s 242 -8.016275 9 C s
273 6.738878 10 C py 127 -6.648911 5 C px
257 4.621290 9 C dxy 170 -4.402033 6 C dxy
Vector 357 Occ=0.000000D+00 E= 3.954120D+00
MO Center= -5.3D-01, -5.1D-01, 2.5D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.410236 5 C s 155 -6.094060 6 C s
271 -5.331090 10 C s 184 4.200585 7 C s
257 -3.410888 9 C dxy 213 -2.708246 8 C s
43 -2.599459 2 C s 122 -2.585289 5 C s
227 -2.594005 8 C dxx 217 2.534173 8 C s
Vector 358 Occ=0.000000D+00 E= 3.980845D+00
MO Center= 2.6D+00, 9.6D-01, 3.0D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 2.914667 10 C s 126 -2.058548 5 C s
155 1.730580 6 C s 242 -1.667492 9 C s
184 -1.336888 7 C s 213 1.287347 8 C s
14 1.280175 1 C s 44 1.150748 2 C px
257 1.042884 9 C dxy 199 -0.867869 7 C dxy
Vector 359 Occ=0.000000D+00 E= 3.990443D+00
MO Center= -4.0D-01, -7.9D-01, 8.4D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.068842 9 C s 271 -5.072336 10 C s
126 4.317448 5 C s 155 -3.659960 6 C s
213 -3.526566 8 C s 272 -3.496641 10 C px
184 3.465153 7 C s 243 -2.965927 9 C px
97 -2.944992 4 O s 315 2.229707 11 C dxy
Vector 360 Occ=0.000000D+00 E= 4.004188D+00
MO Center= -1.5D+00, -2.4D-01, -1.9D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 3.768537 9 C s 155 -2.363290 6 C s
213 -2.105814 8 C s 272 -2.077084 10 C px
184 2.021444 7 C s 329 -1.917050 12 O s
271 -1.799796 10 C s 285 1.715979 10 C dxx
301 1.692274 11 C px 315 1.575705 11 C dxy
Vector 361 Occ=0.000000D+00 E= 4.016747D+00
MO Center= 2.0D+00, 9.3D-01, 3.2D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.958940 5 C s 242 -0.828883 9 C s
424 -0.757362 18 H pz 427 0.680982 18 H pz
329 0.660741 12 O s 444 0.651880 20 H pz
278 -0.626894 10 C pz 128 -0.618774 5 C py
213 0.613938 8 C s 447 -0.602473 20 H pz
Vector 362 Occ=0.000000D+00 E= 4.029843D+00
MO Center= 1.1D+00, 1.0D+00, 3.6D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.991885 2 C s 242 0.901940 9 C s
126 -0.872385 5 C s 272 -0.861062 10 C px
273 0.863517 10 C py 128 0.830061 5 C py
141 0.799109 5 C dxy 450 0.789952 21 H s
14 -0.763294 1 C s 414 0.753315 17 H pz
Vector 363 Occ=0.000000D+00 E= 4.046059D+00
MO Center= -1.1D+00, 7.3D-01, 5.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.286643 5 C s 271 -3.321615 10 C s
273 -2.779154 10 C py 128 -2.269650 5 C py
141 -2.188978 5 C dxy 127 2.031892 5 C px
300 -2.028626 11 C s 184 1.919363 7 C s
14 -1.714698 1 C s 155 -1.701833 6 C s
Vector 364 Occ=0.000000D+00 E= 4.056884D+00
MO Center= 9.3D-01, 1.3D+00, 3.4D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.830265 1 C s 43 -1.819524 2 C s
242 -1.810306 9 C s 271 1.667652 10 C s
217 1.506944 8 C s 184 -1.414277 7 C s
155 1.344863 6 C s 213 1.348459 8 C s
131 1.188153 5 C px 160 -1.039111 6 C px
Vector 365 Occ=0.000000D+00 E= 4.058967D+00
MO Center= 1.1D-01, 2.7D-01, 1.3D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 -4.125026 11 C s 14 4.011343 1 C s
273 -3.806742 10 C py 43 -3.433249 2 C s
128 -3.084263 5 C py 126 2.999524 5 C s
170 3.000696 6 C dxy 141 -2.702491 5 C dxy
199 2.272356 7 C dxy 257 -2.238186 9 C dxy
Vector 366 Occ=0.000000D+00 E= 4.100544D+00
MO Center= 8.9D-01, 1.0D-01, 1.7D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 10.172396 10 C s 126 -7.551967 5 C s
242 -7.173117 9 C s 213 6.478808 8 C s
227 -5.473002 8 C dxx 429 5.245595 19 H s
257 -3.443538 9 C dxy 209 -3.224260 8 C s
439 -3.133235 20 H s 188 -2.800376 7 C s
Vector 367 Occ=0.000000D+00 E= 4.130994D+00
MO Center= 2.6D-01, 9.0D-01, 3.5D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.323096 7 C s 271 -5.630129 10 C s
419 5.147100 18 H s 242 4.365803 9 C s
199 -4.085729 7 C dxy 213 -4.099442 8 C s
201 -4.069456 7 C dyy 97 -3.795911 4 O s
180 -3.808181 7 C s 155 -3.074083 6 C s
Vector 368 Occ=0.000000D+00 E= 4.144889D+00
MO Center= -3.1D+00, 7.7D-01, -1.6D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.680437 1 C s 242 -2.484096 9 C s
43 -2.256342 2 C s 450 -2.183927 21 H s
155 2.156882 6 C s 272 2.125051 10 C px
126 2.005979 5 C s 128 -2.001648 5 C py
170 1.653611 6 C dxy 199 1.336052 7 C dxy
Vector 369 Occ=0.000000D+00 E= 4.150214D+00
MO Center= -1.7D+00, 7.3D-01, -1.8D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.785610 5 C s 271 -8.282237 10 C s
184 6.522147 7 C s 155 -5.781588 6 C s
213 -5.072390 8 C s 14 -3.065706 1 C s
127 2.977870 5 C px 242 2.699413 9 C s
43 2.635395 2 C s 273 -2.634532 10 C py
Vector 370 Occ=0.000000D+00 E= 4.156038D+00
MO Center= 1.1D+00, 4.3D-01, 2.1D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.875263 7 C s 213 -4.311596 8 C s
126 3.816531 5 C s 257 -3.758668 9 C dxy
141 3.253507 5 C dxy 439 -3.212293 20 H s
286 -3.085127 10 C dxy 209 2.883878 8 C s
180 -2.843127 7 C s 419 2.723570 18 H s
Vector 371 Occ=0.000000D+00 E= 4.175520D+00
MO Center= -2.7D+00, 4.2D-01, 1.4D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.448084 4 O s 184 -3.266756 7 C s
155 2.822747 6 C s 419 -2.427382 18 H s
271 2.255385 10 C s 242 -2.139166 9 C s
199 2.061148 7 C dxy 201 2.047336 7 C dyy
170 2.026822 6 C dxy 409 1.940049 17 H s
Vector 372 Occ=0.000000D+00 E= 4.182502D+00
MO Center= 1.4D+00, 8.3D-01, 3.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.654636 9 C s 213 -5.900084 8 C s
409 4.527323 17 H s 439 4.377635 20 H s
259 -3.471235 9 C dyy 209 3.357652 8 C s
238 -3.238921 9 C s 170 3.139184 6 C dxy
429 -3.118162 19 H s 155 3.077770 6 C s
Vector 373 Occ=0.000000D+00 E= 4.200209D+00
MO Center= 5.8D-01, 2.9D-01, 2.7D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 9.905072 6 C s 184 -8.355150 7 C s
213 7.516570 8 C s 242 -5.115141 9 C s
300 4.310890 11 C s 126 -3.624671 5 C s
288 3.624491 10 C dyy 286 3.130047 10 C dxy
214 -3.100234 8 C px 128 -2.868844 5 C py
Vector 374 Occ=0.000000D+00 E= 4.239115D+00
MO Center= 9.7D-01, 7.2D-01, 3.3D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 10.125814 6 C s 184 -9.005778 7 C s
242 -9.022793 9 C s 213 8.451290 8 C s
126 -6.568193 5 C s 151 -5.003690 6 C s
271 4.694815 10 C s 180 4.355395 7 C s
238 4.314811 9 C s 169 -3.924513 6 C dxx
Vector 375 Occ=0.000000D+00 E= 4.267378D+00
MO Center= 1.4D-01, -5.3D-01, 2.5D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 4.123233 8 C s 170 -3.443399 6 C dxy
184 -3.388340 7 C s 199 -3.116457 7 C dxy
271 -3.018388 10 C s 217 -2.855718 8 C s
68 -2.632590 3 O s 450 2.515093 21 H s
159 2.348891 6 C s 230 -1.979695 8 C dyy
Vector 376 Occ=0.000000D+00 E= 4.281839D+00
MO Center= 1.9D+00, 8.3D-01, 3.4D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
244 2.989936 9 C py 184 -2.738357 7 C s
213 -2.696245 8 C s 126 2.539691 5 C s
215 2.269094 8 C py 156 2.173183 6 C px
257 -2.129755 9 C dxy 272 2.058534 10 C px
243 1.990072 9 C px 170 -1.720103 6 C dxy
Vector 377 Occ=0.000000D+00 E= 4.289898D+00
MO Center= -1.9D+00, 2.9D-01, 2.1D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 2.643922 8 C s 39 -2.260369 2 C s
68 2.268850 3 O s 242 2.028043 9 C s
409 -1.777741 17 H s 439 -1.674679 20 H s
329 -1.665733 12 O s 43 -1.604352 2 C s
10 1.503558 1 C s 273 -1.504075 10 C py
Vector 378 Occ=0.000000D+00 E= 4.311800D+00
MO Center= 6.8D-01, 2.2D-01, 2.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 4.559667 10 C s 156 3.360108 6 C px
126 -3.314346 5 C s 155 3.309094 6 C s
184 -3.171957 7 C s 122 2.763266 5 C s
185 2.724044 7 C px 288 -2.548807 10 C dyy
329 -2.248147 12 O s 97 -2.148613 4 O s
Vector 379 Occ=0.000000D+00 E= 4.348461D+00
MO Center= 1.7D+00, 8.9D-01, 3.5D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 5.017195 8 C py 126 4.783691 5 C s
185 -4.253578 7 C px 243 3.784152 9 C px
159 3.757603 6 C s 300 -3.713179 11 C s
217 -3.691781 8 C s 156 -3.579086 6 C px
140 3.557571 5 C dxx 304 -3.356227 11 C s
Vector 380 Occ=0.000000D+00 E= 4.409433D+00
MO Center= -4.8D-01, -8.6D-01, 3.3D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -3.764007 9 C s 128 3.526809 5 C py
213 3.277524 8 C s 156 3.124619 6 C px
215 -2.952871 8 C py 273 2.874845 10 C py
185 2.742506 7 C px 244 -2.610487 9 C py
271 2.420034 10 C s 288 2.294486 10 C dyy
Vector 381 Occ=0.000000D+00 E= 4.418237D+00
MO Center= 7.5D-01, 4.9D-01, 3.8D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 5.642870 5 C py 272 -5.614416 10 C px
185 5.168154 7 C px 156 5.065524 6 C px
215 -4.992594 8 C py 243 -4.228810 9 C px
244 -3.494377 9 C py 409 3.426509 17 H s
126 3.254484 5 C s 213 3.134178 8 C s
Vector 382 Occ=0.000000D+00 E= 4.451091D+00
MO Center= 1.5D+00, 4.6D-01, 3.0D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.070782 5 C s 128 -6.278384 5 C py
217 -6.164776 8 C s 429 -5.932485 19 H s
272 5.875531 10 C px 227 5.371445 8 C dxx
159 4.515587 6 C s 439 4.412317 20 H s
257 3.690317 9 C dxy 243 3.639121 9 C px
Vector 383 Occ=0.000000D+00 E= 4.577238D+00
MO Center= 1.3D+00, -3.1D-01, 1.6D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 4.864684 6 C dxy 439 4.884261 20 H s
199 4.009939 7 C dxy 300 3.600245 11 C s
419 -3.191880 18 H s 184 2.996768 7 C s
409 2.905332 17 H s 259 -2.865027 9 C dyy
217 -2.705915 8 C s 242 -2.642728 9 C s
Vector 384 Occ=0.000000D+00 E= 4.633245D+00
MO Center= 1.4D+00, 5.1D-01, 3.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.841932 5 C s 271 -10.151288 10 C s
242 8.350378 9 C s 213 -7.661283 8 C s
143 -7.586934 5 C dyy 286 -7.151072 10 C dxy
155 -6.983801 6 C s 151 6.652147 6 C s
209 6.436408 8 C s 180 -6.197091 7 C s
Vector 385 Occ=0.000000D+00 E= 4.707271D+00
MO Center= -3.0D+00, 7.6D-01, -1.7D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.619332 1 C s 43 -4.807429 2 C s
39 2.056539 2 C s 6 1.840310 1 C s
44 1.714196 2 C px 36 1.591665 2 C px
10 -1.521888 1 C s 7 1.513978 1 C px
24 1.441563 1 C dxx 53 -1.400611 2 C dxx
Vector 386 Occ=0.000000D+00 E= 4.739430D+00
MO Center= 2.2D+00, 8.2D-01, 3.1D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -4.328113 10 C s 184 4.297164 7 C s
242 3.762495 9 C s 155 -2.892598 6 C s
286 -2.725003 10 C dxy 217 2.578958 8 C s
131 2.521994 5 C px 429 -2.404853 19 H s
126 2.272984 5 C s 300 -2.005184 11 C s
Vector 387 Occ=0.000000D+00 E= 4.794341D+00
MO Center= 1.2D+00, 7.2D-01, 3.6D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.398715 6 C s 242 -3.473310 9 C s
170 -3.169908 6 C dxy 409 -3.057025 17 H s
257 2.622697 9 C dxy 439 2.010155 20 H s
272 1.967961 10 C px 127 -1.883610 5 C px
160 -1.767040 6 C px 126 1.681796 5 C s
Vector 388 Occ=0.000000D+00 E= 5.001781D+00
MO Center= 1.4D+00, 1.7D-01, 2.4D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.348091 5 C s 101 -1.939963 4 O s
14 -1.893657 1 C s 122 -1.805561 5 C s
271 1.806304 10 C s 304 1.745892 11 C s
429 1.686733 19 H s 277 1.672280 10 C py
239 -1.658196 9 C px 300 1.612172 11 C s
Vector 389 Occ=0.000000D+00 E= 5.059600D+00
MO Center= -1.7D+00, -1.1D+00, -5.4D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 1.145072 5 C py 357 1.076186 13 O pz
217 0.962468 8 C s 271 0.917594 10 C s
272 -0.866714 10 C px 353 -0.866531 13 O pz
361 -0.785352 13 O pz 14 -0.698739 1 C s
273 0.680313 10 C py 39 0.674386 2 C s
Vector 390 Occ=0.000000D+00 E= 5.070683D+00
MO Center= -2.2D+00, -5.0D-01, -7.5D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
357 0.945573 13 O pz 353 -0.758805 13 O pz
9 0.693835 1 C pz 361 -0.696828 13 O pz
126 -0.653727 5 C s 8 0.628520 1 C py
393 0.612353 15 H py 304 -0.597983 11 C s
384 0.584199 14 H pz 14 -0.558510 1 C s
Vector 391 Occ=0.000000D+00 E= 5.095731D+00
MO Center= 8.6D-01, -2.7D+00, -4.1D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.581276 5 C s 328 -1.413233 12 O pz
324 1.136128 12 O pz 217 1.074814 8 C s
332 0.996530 12 O pz 273 -0.892695 10 C py
188 0.822929 7 C s 43 0.789251 2 C s
131 0.767005 5 C px 248 -0.712788 9 C py
Vector 392 Occ=0.000000D+00 E= 5.118284D+00
MO Center= 9.3D-01, 7.1D-01, 1.2D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 -1.526580 10 C dxy 124 1.403754 5 C py
184 1.278847 7 C s 272 -1.278481 10 C px
182 1.268852 7 C py 153 1.140618 6 C py
180 -1.139068 7 C s 228 -1.107434 8 C dxy
242 1.085862 9 C s 268 -1.038899 10 C px
Vector 393 Occ=0.000000D+00 E= 5.129102D+00
MO Center= -2.6D+00, 1.2D+00, -7.2D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.307218 1 C s 43 -2.286499 2 C s
126 -1.605947 5 C s 44 1.251938 2 C px
8 -1.067644 1 C py 188 -1.051965 7 C s
131 -0.883467 5 C px 399 0.871903 16 H s
66 0.743888 3 O py 19 0.675463 1 C dxy
Vector 394 Occ=0.000000D+00 E= 5.138056D+00
MO Center= 7.6D-01, 8.4D-01, 7.3D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 1.870003 6 C px 248 1.865323 9 C py
304 1.863860 11 C s 217 -1.840038 8 C s
188 -1.804083 7 C s 300 1.626425 11 C s
43 1.547903 2 C s 14 -1.494880 1 C s
126 -1.415466 5 C s 170 1.284153 6 C dxy
Vector 395 Occ=0.000000D+00 E= 5.150199D+00
MO Center= -7.0D-01, 1.4D+00, -4.5D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.453255 6 C s 160 1.294244 6 C px
39 1.240921 2 C s 209 1.137723 8 C s
97 -1.125235 4 O s 101 -1.072960 4 O s
141 1.031810 5 C dxy 151 -1.019276 6 C s
218 1.020747 8 C px 259 -1.003317 9 C dyy
Vector 396 Occ=0.000000D+00 E= 5.251430D+00
MO Center= 1.1D+00, 8.1D-01, 3.7D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 4.382065 8 C dxx 201 -3.860067 7 C dyy
257 3.523288 9 C dxy 419 3.277593 18 H s
429 -3.285364 19 H s 273 3.233265 10 C py
128 2.759959 5 C py 180 -2.725663 7 C s
209 2.630137 8 C s 170 -2.486909 6 C dxy
Vector 397 Occ=0.000000D+00 E= 5.263716D+00
MO Center= 7.2D-01, 6.8D-01, 3.3D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 -3.801931 10 C px 128 3.759683 5 C py
199 3.538868 7 C dxy 227 -3.466170 8 C dxx
155 -3.065920 6 C s 170 2.878510 6 C dxy
429 2.844871 19 H s 101 2.521013 4 O s
419 -2.495075 18 H s 259 2.375505 9 C dyy
Vector 398 Occ=0.000000D+00 E= 5.338164D+00
MO Center= -2.8D-01, 6.1D-01, -4.3D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.175822 1 C s 217 3.073886 8 C s
101 2.792619 4 O s 43 -2.560295 2 C s
40 -2.292970 2 C px 159 -2.229868 6 C s
39 -1.911878 2 C s 44 1.816041 2 C px
228 1.729878 8 C dxy 211 -1.609452 8 C py
Vector 399 Occ=0.000000D+00 E= 5.367629D+00
MO Center= -2.5D-01, 1.6D-01, -3.9D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.479909 1 C s 128 -3.030471 5 C py
43 -2.844017 2 C s 272 2.587315 10 C px
155 2.170399 6 C s 44 1.940179 2 C px
271 -1.748881 10 C s 40 -1.664680 2 C px
157 -1.547191 6 C py 228 -1.498570 8 C dxy
Vector 400 Occ=0.000000D+00 E= 5.419425D+00
MO Center= 7.6D-01, -1.1D+00, -6.0D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 3.758800 10 C dxy 141 -3.178469 5 C dxy
273 -2.818922 10 C py 124 -2.468543 5 C py
128 -2.195993 5 C py 288 -1.775165 10 C dyy
268 1.724952 10 C px 239 1.689459 9 C px
358 -1.667967 13 O s 302 -1.590284 11 C py
Vector 401 Occ=0.000000D+00 E= 5.647026D+00
MO Center= -1.3D+00, 5.3D-01, 1.7D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
273 3.343419 10 C py 271 2.987746 10 C s
217 2.564730 8 C s 140 -2.470865 5 C dxx
170 -2.342023 6 C dxy 127 -2.319069 5 C px
300 2.286509 11 C s 128 2.234410 5 C py
39 2.219015 2 C s 409 -1.940954 17 H s
Vector 402 Occ=0.000000D+00 E= 5.763012D+00
MO Center= -6.4D-01, -2.0D+00, 1.3D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 3.617428 10 C s 126 -3.027769 5 C s
272 -2.392058 10 C px 285 -2.328294 10 C dxx
300 -1.855066 11 C s 362 1.829355 13 O s
128 1.789478 5 C py 329 -1.737896 12 O s
143 1.659544 5 C dyy 302 -1.652460 11 C py
Vector 403 Occ=0.000000D+00 E= 5.959079D+00
MO Center= -9.8D-01, 3.7D-01, 2.7D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.595429 6 C s 271 4.464636 10 C s
127 -4.169525 5 C px 242 -3.706374 9 C s
184 -3.023512 7 C s 126 -2.897954 5 C s
272 2.810964 10 C px 273 2.399945 10 C py
170 -2.229371 6 C dxy 213 2.025138 8 C s
Vector 404 Occ=0.000000D+00 E= 6.120124D+00
MO Center= -2.9D-01, -2.1D+00, 1.1D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 3.501563 10 C dxy 155 2.743407 6 C s
242 -2.184121 9 C s 257 1.955686 9 C dxy
143 1.941836 5 C dyy 298 -1.778803 11 C py
128 -1.689809 5 C py 184 -1.667324 7 C s
126 -1.633815 5 C s 272 1.609153 10 C px
Vector 405 Occ=0.000000D+00 E= 6.325615D+00
MO Center= -1.6D+00, 1.5D+00, -8.5D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -2.349783 6 C s 35 2.322685 2 C s
39 -1.975888 2 C s 38 -1.958324 2 C pz
37 1.889626 2 C py 67 -1.558694 3 O pz
66 1.545711 3 O py 126 1.491811 5 C s
184 1.436685 7 C s 57 -1.398879 2 C dyz
Vector 406 Occ=0.000000D+00 E= 6.448683D+00
MO Center= 4.4D-01, -2.6D+00, -2.4D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 2.690807 9 C s 315 2.491823 11 C dxy
297 -2.192266 11 C px 285 1.922786 10 C dxx
317 -1.855178 11 C dyy 298 1.823300 11 C py
238 -1.613417 9 C s 296 -1.596831 11 C s
327 1.558501 12 O py 329 1.513466 12 O s
Vector 407 Occ=0.000000D+00 E= 6.799229D+00
MO Center= 7.1D-01, -2.8D+00, -3.6D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 1.317754 12 O dxz 126 -1.179554 5 C s
341 1.034349 12 O dyz 272 -0.739385 10 C px
368 0.737121 13 O dxz 273 0.722141 10 C py
345 -0.660956 12 O dxz 347 -0.528137 12 O dyz
155 0.497332 6 C s 301 0.438191 11 C px
Vector 408 Occ=0.000000D+00 E= 6.833128D+00
MO Center= -1.5D+00, 1.7D+00, -1.1D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 -1.341977 6 C px 77 1.319306 3 O dxy
78 1.148800 3 O dxz 97 1.002189 4 O s
128 -0.948633 5 C py 184 0.787522 7 C s
83 -0.701178 3 O dxy 185 -0.646697 7 C px
126 -0.630832 5 C s 143 -0.633708 5 C dyy
Vector 409 Occ=0.000000D+00 E= 6.896326D+00
MO Center= -1.2D+00, 9.1D-01, -9.1D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.161331 4 O s 127 1.112025 5 C px
39 -1.013973 2 C s 128 -0.946067 5 C py
273 -0.920001 10 C py 80 0.851055 3 O dyz
97 0.846011 4 O s 271 -0.792077 10 C s
43 0.763774 2 C s 76 -0.748878 3 O dxx
Vector 410 Occ=0.000000D+00 E= 6.899024D+00
MO Center= -6.3D-01, -1.8D+00, -1.5D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
370 1.441890 13 O dyz 97 1.388398 4 O s
155 -1.358684 6 C s 217 1.150249 8 C s
272 -1.137650 10 C px 242 1.045453 9 C s
376 -0.876782 13 O dyz 128 0.871646 5 C py
160 -0.719379 6 C px 127 0.714108 5 C px
Vector 411 Occ=0.000000D+00 E= 6.922707D+00
MO Center= 7.4D-01, -2.5D+00, -4.9D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.517505 5 C s 273 -1.415400 10 C py
301 -1.317191 11 C px 358 -1.219580 13 O s
127 1.200099 5 C px 315 1.059159 11 C dxy
338 1.058652 12 O dxy 329 1.011483 12 O s
271 -0.965446 10 C s 362 -0.932832 13 O s
Vector 412 Occ=0.000000D+00 E= 7.009005D+00
MO Center= -6.3D-01, -2.1D+00, -2.2D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 1.450367 13 O dxz 374 -1.029540 13 O dxz
273 0.754961 10 C py 97 -0.636916 4 O s
339 -0.597634 12 O dxz 272 -0.589471 10 C px
128 0.549156 5 C py 316 -0.549059 11 C dxz
450 0.520809 21 H s 242 0.513910 9 C s
Vector 413 Occ=0.000000D+00 E= 7.020612D+00
MO Center= -1.4D+00, 1.1D+00, -6.0D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -1.860975 6 C s 128 1.851458 5 C py
271 1.491869 10 C s 272 -1.292646 10 C px
170 -1.130957 6 C dxy 141 -1.074525 5 C dxy
43 -0.836494 2 C s 107 0.794337 4 O dxz
242 0.744226 9 C s 79 0.710592 3 O dyy
Vector 414 Occ=0.000000D+00 E= 7.073351D+00
MO Center= -1.1D+00, 2.9D-01, 2.6D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.739089 4 O s 217 1.460520 8 C s
109 1.292542 4 O dyz 155 -1.270620 6 C s
126 1.229962 5 C s 122 -1.152076 5 C s
140 -0.986846 5 C dxx 115 -0.975127 4 O dyz
143 -0.844698 5 C dyy 160 -0.827295 6 C px
Vector 415 Occ=0.000000D+00 E= 7.102477D+00
MO Center= 4.0D-01, -2.4D+00, -2.6D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
341 1.106561 12 O dyz 347 -0.875583 12 O dyz
315 -0.783447 11 C dxy 339 -0.768364 12 O dxz
370 -0.770366 13 O dyz 345 0.619032 12 O dxz
43 0.596127 2 C s 376 0.550212 13 O dyz
126 -0.530058 5 C s 332 -0.508734 12 O pz
Vector 416 Occ=0.000000D+00 E= 7.129366D+00
MO Center= -1.2D+00, 2.8D-01, -1.1D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 1.524652 10 C dxy 170 -1.260566 6 C dxy
257 1.061450 9 C dxy 315 0.946182 11 C dxy
143 0.901260 5 C dyy 199 -0.798441 7 C dxy
409 -0.794677 17 H s 140 -0.761192 5 C dxx
109 0.672868 4 O dyz 107 0.646272 4 O dxz
Vector 417 Occ=0.000000D+00 E= 7.196872D+00
MO Center= -1.1D+00, -6.7D-02, 1.7D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
286 -1.240375 10 C dxy 141 -1.200379 5 C dxy
107 1.155182 4 O dxz 358 -1.071590 13 O s
113 -0.987082 4 O dxz 106 0.969626 4 O dxy
97 -0.961884 4 O s 257 -0.948844 9 C dxy
315 -0.871893 11 C dxy 112 -0.851542 4 O dxy
Vector 418 Occ=0.000000D+00 E= 7.265013D+00
MO Center= -2.6D-01, -2.1D+00, -9.0D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 4.368482 13 O s 329 -3.436588 12 O s
301 3.112176 11 C px 126 -2.354782 5 C s
272 -2.179264 10 C px 362 1.596587 13 O s
333 -1.548429 12 O s 302 -1.532206 11 C py
271 1.512909 10 C s 359 1.313618 13 O px
Vector 419 Occ=0.000000D+00 E= 7.290382D+00
MO Center= -1.2D+00, 9.0D-01, -7.8D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.300927 3 O s 39 1.960093 2 C s
42 1.893183 2 C pz 41 -1.797277 2 C py
101 -1.787771 4 O s 56 -1.425359 2 C dyy
58 -1.321284 2 C dzz 242 -1.230301 9 C s
69 -1.220560 3 O px 71 1.151253 3 O pz
Vector 420 Occ=0.000000D+00 E= 7.310440D+00
MO Center= 1.9D-01, -1.6D+00, -4.9D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.918719 3 O s 317 -2.214211 11 C dyy
329 2.196205 12 O s 286 1.823808 10 C dxy
242 1.514512 9 C s 271 -1.409277 10 C s
304 1.329753 11 C s 330 -1.280214 12 O px
257 1.204421 9 C dxy 97 1.154038 4 O s
Vector 421 Occ=0.000000D+00 E= 7.355832D+00
MO Center= -5.6D-01, -8.2D-01, -4.6D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 3.240757 13 O s 97 2.580625 4 O s
68 2.313270 3 O s 314 -1.753916 11 C dxx
329 1.659250 12 O s 53 -1.621156 2 C dxx
360 1.492928 13 O py 449 -1.456882 21 H s
155 -1.436222 6 C s 273 -1.438643 10 C py
Vector 422 Occ=0.000000D+00 E= 7.376088D+00
MO Center= -5.7D-01, -9.1D-01, -3.4D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 3.835992 13 O s 329 3.446926 12 O s
68 -2.993257 3 O s 126 2.413413 5 C s
314 -2.194731 11 C dxx 242 1.823505 9 C s
97 -1.784554 4 O s 296 -1.786856 11 C s
317 -1.774177 11 C dyy 10 1.639116 1 C s
Vector 423 Occ=0.000000D+00 E= 7.463997D+00
MO Center= -9.2D-01, -1.3D+00, 1.6D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.260993 5 C s 271 -2.112662 10 C s
329 2.019872 12 O s 304 1.771281 11 C s
97 1.625693 4 O s 155 -1.622690 6 C s
314 -1.627735 11 C dxx 359 1.495286 13 O px
213 -1.433208 8 C s 296 -1.433785 11 C s
Vector 424 Occ=0.000000D+00 E= 7.492438D+00
MO Center= -1.1D+00, -1.3D-01, 1.6D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 2.195420 8 C s 14 2.136204 1 C s
43 -2.141904 2 C s 141 1.962854 5 C dxy
97 -1.739459 4 O s 112 1.691896 4 O dxy
159 -1.691445 6 C s 106 -1.479032 4 O dxy
300 1.475609 11 C s 329 1.392341 12 O s
Vector 425 Occ=0.000000D+00 E= 7.579571D+00
MO Center= -9.6D-01, -9.0D-01, 2.3D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.557197 4 O s 155 -2.367001 6 C s
127 2.124973 5 C px 98 2.063884 4 O px
122 -1.723900 5 C s 242 1.508184 9 C s
271 -1.423689 10 C s 272 -1.398695 10 C px
373 1.362985 13 O dxy 315 1.287588 11 C dxy
Vector 426 Occ=0.000000D+00 E= 7.648093D+00
MO Center= -9.9D-01, -8.6D-01, 2.6D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.680495 4 O s 273 -2.417454 10 C py
127 2.399515 5 C px 98 2.171795 4 O px
358 1.969996 13 O s 140 -1.893618 5 C dxx
122 -1.862439 5 C s 126 1.778531 5 C s
449 -1.765535 21 H s 302 -1.366234 11 C py
Vector 427 Occ=0.000000D+00 E= 8.619335D+00
MO Center= 1.8D+00, 6.7D-01, 3.2D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 3.514702 8 C s 126 3.491365 5 C s
180 3.241210 7 C s 238 3.139113 9 C s
151 2.982951 6 C s 14 2.781205 1 C s
267 2.588040 10 C s 184 2.533304 7 C s
43 -2.469287 2 C s 242 2.147852 9 C s
Vector 428 Occ=0.000000D+00 E= 8.747039D+00
MO Center= 1.5D+00, 4.5D-01, 2.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 -3.800038 10 C s 151 3.534771 6 C s
238 -3.548879 9 C s 180 3.240760 7 C s
271 -2.791147 10 C s 184 2.706325 7 C s
155 2.398969 6 C s 242 -2.168056 9 C s
284 1.772558 10 C dzz 282 1.746161 10 C dyy
Vector 429 Occ=0.000000D+00 E= 8.757354D+00
MO Center= 1.2D+00, 5.3D-01, 3.2D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.108766 5 C s 122 3.638372 5 C s
209 -3.565642 8 C s 213 -3.106033 8 C s
151 2.711047 6 C s 267 2.672820 10 C s
140 -2.440772 5 C dxx 134 -2.039606 5 C dxx
139 -2.047539 5 C dzz 143 -2.028921 5 C dyy
Vector 430 Occ=0.000000D+00 E= 8.839557D+00
MO Center= -3.0D+00, 8.8D-01, -2.4D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.700190 1 C s 10 5.481067 1 C s
39 5.125263 2 C s 14 3.220969 1 C s
35 3.164471 2 C s 43 -3.140991 2 C s
18 -2.661866 1 C dxx 21 -2.652935 1 C dyy
23 -2.650954 1 C dzz 27 -2.007958 1 C dyy
Vector 431 Occ=0.000000D+00 E= 8.886144D+00
MO Center= 4.1D-01, -1.9D+00, -1.1D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 7.874562 11 C s 296 5.516323 11 C s
308 -2.996190 11 C dxx 311 -2.996061 11 C dyy
313 -2.990784 11 C dzz 314 -2.989991 11 C dxx
317 -2.814371 11 C dyy 319 -2.735547 11 C dzz
188 -2.604163 7 C s 304 2.397506 11 C s
Vector 432 Occ=0.000000D+00 E= 8.909185D+00
MO Center= -2.4D+00, 9.4D-01, -3.3D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.233950 2 C s 10 -6.402162 1 C s
35 4.339375 2 C s 6 -2.993693 1 C s
14 -2.921007 1 C s 58 -2.563086 2 C dzz
56 -2.544981 2 C dyy 50 -2.531251 2 C dyy
52 -2.531892 2 C dzz 47 -2.465134 2 C dxx
Vector 433 Occ=0.000000D+00 E= 8.981915D+00
MO Center= 1.5D+00, 6.6D-01, 3.3D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.726180 7 C s 271 5.639343 10 C s
155 -4.269192 6 C s 242 -4.272674 9 C s
188 -3.693585 7 C s 304 3.582847 11 C s
180 3.353624 7 C s 267 2.765775 10 C s
151 -2.590648 6 C s 300 -2.460337 11 C s
Vector 434 Occ=0.000000D+00 E= 8.999875D+00
MO Center= 1.5D+00, 5.3D-01, 3.0D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.155464 5 C s 213 5.591243 8 C s
155 -4.628130 6 C s 217 -4.352109 8 C s
159 3.660409 6 C s 242 -3.409987 9 C s
209 3.263213 8 C s 122 2.555155 5 C s
271 -2.564024 10 C s 140 -2.370368 5 C dxx
Vector 435 Occ=0.000000D+00 E= 9.109562D+00
MO Center= 1.5D+00, 4.4D-01, 2.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.034853 5 C s 271 -7.953715 10 C s
242 6.907105 9 C s 155 -6.669155 6 C s
213 -6.344393 8 C s 184 6.169846 7 C s
300 2.710085 11 C s 238 2.321458 9 C s
209 -2.213840 8 C s 151 -2.119463 6 C s
Vector 436 Occ=0.000000D+00 E= 1.771449D+01
MO Center= -5.6D-02, -2.5D+00, -1.7D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
354 5.705921 13 O s 325 5.162137 12 O s
358 4.185223 13 O s 329 4.118394 12 O s
217 2.952426 8 C s 366 -2.419158 13 O dxx
369 -2.421803 13 O dyy 371 -2.431253 13 O dzz
337 -2.188177 12 O dxx 340 -2.193406 12 O dyy
Vector 437 Occ=0.000000D+00 E= 1.785083D+01
MO Center= -1.5D+00, 1.6D+00, -1.1D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 7.232483 3 O s 68 6.841835 3 O s
76 -3.164302 3 O dxx 79 -3.169314 3 O dyy
81 -3.169612 3 O dzz 82 -2.712684 3 O dxx
85 -2.665693 3 O dyy 87 -2.662929 3 O dzz
217 -2.657929 8 C s 72 -2.423927 3 O s
Vector 438 Occ=0.000000D+00 E= 1.796297D+01
MO Center= 1.5D-01, -2.5D+00, -2.2D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 6.193113 12 O s 325 5.473222 12 O s
358 -5.215383 13 O s 354 -4.726463 13 O s
126 2.698457 5 C s 337 -2.450441 12 O dxx
340 -2.458769 12 O dyy 342 -2.455056 12 O dzz
348 -2.163973 12 O dzz 343 -2.133072 12 O dxx
Vector 439 Occ=0.000000D+00 E= 1.802282D+01
MO Center= -1.2D+00, 3.0D-01, 3.7D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.864293 4 O s 93 7.027571 4 O s
108 -3.211186 4 O dyy 105 -3.187528 4 O dxx
110 -3.201927 4 O dzz 111 -3.007451 4 O dxx
116 -2.914280 4 O dzz 114 -2.898664 4 O dyy
127 2.522275 5 C px 68 -2.447000 3 O s
Vector 440 Occ=0.000000D+00 E= 3.483326D+01
MO Center= 1.8D+00, 6.2D-01, 3.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.079693 5 C s 242 3.292264 9 C s
14 3.223988 1 C s 209 3.223113 8 C s
184 3.155412 7 C s 151 2.854549 6 C s
238 2.718975 9 C s 180 2.680075 7 C s
43 -2.532797 2 C s 267 2.177444 10 C s
Vector 441 Occ=0.000000D+00 E= 3.536908D+01
MO Center= -3.1D+00, 8.1D-01, -1.6D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.563246 1 C s 6 5.617303 1 C s
14 4.399406 1 C s 43 -4.195046 2 C s
2 -4.132079 1 C s 39 4.099051 2 C s
18 -2.530004 1 C dxx 21 -2.517915 1 C dyy
23 -2.516367 1 C dzz 24 -2.467812 1 C dxx
Vector 442 Occ=0.000000D+00 E= 3.582556D+01
MO Center= 1.4D+00, 3.3D-04, 2.1D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 7.250835 11 C s 184 -5.596271 7 C s
242 4.247413 9 C s 271 -4.256187 10 C s
180 -3.924266 7 C s 176 3.052759 7 C s
296 2.980396 11 C s 292 -2.830957 11 C s
43 2.733853 2 C s 14 -2.572734 1 C s
Vector 443 Occ=0.000000D+00 E= 3.589270D+01
MO Center= -2.0D+00, 1.0D+00, -3.1D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.587554 2 C s 10 -6.012609 1 C s
35 4.219691 2 C s 31 -4.160894 2 C s
53 -3.356184 2 C dxx 56 -3.298037 2 C dyy
58 -3.236858 2 C dzz 50 -2.557566 2 C dyy
52 -2.561192 2 C dzz 47 -2.523213 2 C dxx
Vector 444 Occ=0.000000D+00 E= 3.597347D+01
MO Center= 1.7D+00, 9.6D-01, 3.8D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.182973 6 C s 213 -5.232045 8 C s
217 4.736932 8 C s 242 4.610207 9 C s
151 3.570369 6 C s 209 -3.178927 8 C s
147 -3.118098 6 C s 160 -2.784287 6 C px
172 -2.723034 6 C dyy 205 2.620781 8 C s
Vector 445 Occ=0.000000D+00 E= 3.614616D+01
MO Center= 1.4D+00, -4.4D-01, 1.2D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 5.908205 8 C s 304 -5.326345 11 C s
188 4.819132 7 C s 184 -4.237361 7 C s
267 -3.866752 10 C s 271 -3.838412 10 C s
300 -3.621524 11 C s 296 -3.508615 11 C s
209 3.260807 8 C s 159 3.057466 6 C s
Vector 446 Occ=0.000000D+00 E= 3.630475D+01
MO Center= 1.2D+00, -4.6D-01, 1.3D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 5.189453 10 C s 300 -4.561494 11 C s
238 4.442978 9 C s 126 -3.956218 5 C s
151 -3.405958 6 C s 234 -2.731871 9 C s
285 -2.453604 10 C dxx 267 2.285032 10 C s
127 -2.226244 5 C px 292 2.224490 11 C s
Vector 447 Occ=0.000000D+00 E= 3.639877D+01
MO Center= 7.4D-01, 2.9D-01, 2.7D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.025038 5 C s 122 3.715673 5 C s
242 -3.272161 9 C s 267 3.138773 10 C s
118 -3.110278 5 C s 180 -3.106666 7 C s
140 -3.021558 5 C dxx 217 -2.878608 8 C s
184 -2.591076 7 C s 213 2.458673 8 C s
Vector 448 Occ=0.000000D+00 E= 3.686937D+01
MO Center= 9.5D-01, 4.0D-01, 3.0D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.981405 5 C s 271 -5.702998 10 C s
155 -4.448845 6 C s 122 4.091607 5 C s
242 3.916751 9 C s 300 3.589758 11 C s
118 -3.064986 5 C s 151 -2.993751 6 C s
209 -2.987545 8 C s 238 2.975401 9 C s
Vector 449 Occ=0.000000D+00 E= 6.721251D+01
MO Center= 1.5D-01, -2.4D+00, -2.9D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 4.749390 12 O s 325 3.953189 12 O s
354 3.355080 13 O s 321 -3.221984 12 O s
358 3.232579 13 O s 217 2.891290 8 C s
350 -2.678150 13 O s 159 -2.104058 6 C s
320 2.016520 12 O s 343 -1.846938 12 O dxx
Vector 450 Occ=0.000000D+00 E= 6.767702D+01
MO Center= -1.5D+00, 1.6D+00, -1.1D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.242176 3 O s 64 4.991687 3 O s
60 -4.209566 3 O s 217 -2.670621 8 C s
59 2.618454 3 O s 82 -2.523825 3 O dxx
85 -2.487463 3 O dyy 87 -2.487276 3 O dzz
72 -2.461641 3 O s 76 -2.292023 3 O dxx
Vector 451 Occ=0.000000D+00 E= 6.809473D+01
MO Center= -6.3D-02, -2.6D+00, -1.4D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 -6.084951 13 O s 329 5.878725 12 O s
354 -3.839502 13 O s 325 3.297763 12 O s
350 3.307338 13 O s 321 -2.887219 12 O s
126 2.728377 5 C s 272 2.321486 10 C px
377 2.076677 13 O dzz 349 -2.046140 13 O s
Vector 452 Occ=0.000000D+00 E= 6.898839D+01
MO Center= -1.2D+00, 3.4D-01, 4.7D-01, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.802686 4 O s 93 5.084283 4 O s
89 -4.476792 4 O s 127 3.170069 5 C px
217 -3.150105 8 C s 111 -3.052504 4 O dxx
116 -2.950710 4 O dzz 114 -2.921910 4 O dyy
88 2.742759 4 O s 108 -2.496406 4 O dyy
center of mass
--------------
x = 0.03231299 y = -0.04959132 z = -0.00646394
moments of inertia (a.u.)
------------------
1824.192818918256 272.948002439601 -218.005314514150
272.948002439601 2323.579253810472 -34.690529906737
-218.005314514150 -34.690529906737 3832.639737438661
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -47.000000 -47.000000 94.000000
1 1 0 0 -0.848290 -0.382134 -0.382134 -0.084022
1 0 1 0 2.128458 0.858937 0.858937 0.410583
1 0 0 1 1.301000 0.154600 0.154600 0.991800
2 2 0 0 -39.429263 -629.089709 -629.089709 1218.750155
2 1 1 0 5.487945 70.759261 70.759261 -136.030576
2 1 0 1 -0.560857 -57.565489 -57.565489 114.570120
2 0 2 0 -68.639051 -470.482993 -470.482993 872.326934
2 0 1 1 2.404894 -10.501439 -10.501439 23.407772
2 0 0 2 -58.460585 -71.140920 -71.140920 83.821255
Task times cpu: 620.5s wall: 621.6s
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-pbe0-179965.movecs
Output is written to : homo-restricted.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 47 is plotted
max element 0.20525650073033508
Task times cpu: 2.1s wall: 2.1s
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-pbe0-179965.movecs
Output is written to : lumo-restricted.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 48 is plotted
max element 0.19301945253533381
Task times cpu: 2.0s wall: 2.1s
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: 1.69e+04 1.69e+04 1.01e+07 2.58e+05 1.18e+06 0 0 2.59e+05
number of processes/call 1.34e+00 5.22e+00 1.05e+00 0.00e+00 0.00e+00
bytes total: 9.88e+10 4.67e+09 7.69e+09 0.00e+00 0.00e+00 2.08e+06
bytes remote: 8.48e+10 3.74e+09 2.67e+09 0.00e+00 0.00e+00 0.00e+00
Max memory consumed for GA by this process: 6893976 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 55
current total bytes 0 0
maximum total bytes 1480240 54277176
maximum total K-bytes 1481 54278
maximum total M-bytes 2 55
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,
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. 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: 51340.5s wall: 51451.4s
# MYMACHINENAME: Eric Bylaska - arrow6.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.